Gaussian 09 GINC-KIMIK2081 CBGUSER 000254692 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 397.04196999999994 0 1 AuxInfo=1/0/N:16,15,19,14,13,17,20,12,18,21,1,11,9,8,10,7,5,4,3,6,2/CRV:3.3,6.3,7.3,9.3,10.3,13.2,15.2,20.1/rA:33IOOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s5s15;s7s8;s1s7s9;s9s17;s6s10s19;s8s10s11;s12;s13;s14;s15;s16;s16;s3;s4;s8;s5;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28110.inp" -scrdir="/scratch/" chk=000254692.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 000254692 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 33 127 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 R35 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 18 12 15 13 28 14 29 16 31 20 12 17 18 17 21 30 18 19 20 21 21 32 33 13 22 14 23 15 24 16 25 26 27 19 20 2.0895 1.4313 1.4553 1.4135 0.9861 1.4337 0.9867 1.4271 0.9841 1.1999 1.4695 1.406 1.4492 1.3928 1.4439 1.0308 1.3309 1.3946 1.4491 1.3094 1.4167 1.0138 1.0236 1.5545 1.1297 1.5563 1.1159 1.5457 1.1109 1.5358 1.1179 1.1057 1.1104 1.419 1.4771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 12 13 14 16 12 12 17 17 17 21 18 20 21 21 32 2 2 2 7 7 13 3 3 3 12 12 14 4 4 4 13 13 15 2 2 2 14 14 16 5 5 5 15 15 26 7 7 8 1 1 7 9 9 17 6 6 10 8 8 10 2 3 4 5 7 7 7 8 8 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 28 29 31 17 18 18 21 30 30 19 21 32 33 33 7 13 22 13 22 22 12 14 23 14 23 23 13 15 24 15 24 24 14 16 25 16 25 25 15 26 27 26 27 27 8 19 19 7 9 9 17 20 20 10 19 19 10 11 11 112.6695 112.0438 110.3642 110.367 130.7944 124.5523 104.4712 114.6404 122.2422 122.3778 106.6328 124.4735 116.5525 113.4837 111.5999 109.5982 107.0551 104.1543 114.3077 108.4436 112.7609 111.0109 111.1957 102.7194 105.2911 113.9426 112.852 109.2977 107.9 109.0889 106.2772 111.6428 112.5115 106.603 108.7596 102.9799 116.1696 111.681 109.7264 108.8886 110.4493 103.1884 111.4641 111.9652 110.5727 130.4188 107.096 122.4845 123.1231 124.8987 111.9687 109.8093 128.358 121.829 119.706 128.2735 112.0177 124.4316 113.77 121.7365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 15 12 12 12 28 28 28 29 29 29 31 31 31 17 17 17 18 18 18 12 12 18 18 12 12 17 17 21 21 30 30 17 17 30 30 19 19 18 18 21 21 20 20 32 32 33 33 2 2 2 7 7 7 22 22 22 3 3 3 12 12 12 23 23 23 4 4 4 13 13 13 24 24 24 2 2 2 14 14 14 25 25 25 7 7 8 8 9 9 17 17 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 21 21 21 21 18 18 19 19 20 20 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 7 13 22 14 16 25 12 14 23 13 15 24 15 26 27 2 13 22 2 13 22 8 19 8 19 1 9 1 9 7 19 7 19 10 11 10 11 1 7 17 20 6 19 8 11 8 10 8 10 3 14 23 3 14 23 3 14 23 4 15 24 4 15 24 4 15 24 2 16 25 2 16 25 2 16 25 5 26 27 5 26 27 5 26 27 9 20 9 20 6 10 6 10 -108.9372 15.554 135.2054 -12.4947 113.4715 -130.1627 -53.2644 63.6043 -175.4291 -81.6946 163.1439 40.6281 -76.1844 46.5222 164.7232 74.4762 -45.6848 -172.4218 -99.831 140.0081 13.271 3.7267 -176.5923 178.8866 -1.4323 -4.0857 176.9837 -179.6375 1.4319 177.1795 -2.4591 6.8202 -172.8184 3.8401 -173.3329 174.1849 -2.9881 -179.7092 -0.8012 -0.1522 179.1527 -178.0646 2.5004 -4.0881 172.8697 -46.7302 136.0114 -178.4747 4.2669 108.5113 -11.9216 -136.1095 -129.9182 109.6489 -14.539 -5.4485 -125.8815 109.9307 128.1085 -115.6924 7.3299 -111.5803 4.6189 127.6412 13.2934 129.4925 -107.4851 121.2456 -0.1163 -126.9915 4.1099 -117.2519 115.8728 -118.3646 120.2735 -6.6017 99.566 -22.5281 -146.9801 -140.2262 97.6797 -26.7723 -12.3832 -134.4774 101.0706 1.0481 -178.3103 -179.2398 1.4018 0.2374 179.6123 179.4676 -1.1574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 11175 NPrTT= 57415 LenC2= 10198 LenP2D= 33472. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 1.40D-03 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00283 0.00304 0.00569 0.00770 0.01067 0.01122 0.01262 0.01276 0.01411 0.01541 0.01555 0.01600 0.01653 0.01861 0.01940 0.02926 0.03011 0.03456 0.03643 0.03894 0.04682 0.04941 0.05213 0.05761 0.05900 0.05970 0.06102 0.06291 0.06599 0.06727 0.08305 0.08560 0.09059 0.11251 0.11557 0.13805 0.13892 0.14226 0.15343 0.15812 0.15987 0.16103 0.16127 0.16591 0.16794 0.18900 0.20882 0.21358 0.22824 0.23534 0.24243 0.24393 0.24870 0.25032 0.25121 0.25147 0.25434 0.25881 0.26578 0.28094 0.30140 0.30567 0.31797 0.32002 0.32494 0.32586 0.33273 0.33419 0.34109 0.34758 0.35601 0.36718 0.37476 0.38144 0.38684 0.39954 0.41538 0.41903 0.42682 0.42790 0.43604 0.43755 0.45151 0.45283 0.46904 0.50158 0.50250 0.50568 0.56567 0.61479 0.91248 0.98835 RFO step: Lambda=-6.55145246D-08. 1 2 0.00039503 0.00000023 0.00000030 0.00000027 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 R35 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 A58 A59 A60 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4.00435 2.79650 2.81797 2.75925 1.87508 2.80253 1.86945 2.76148 1.87381 2.37837 2.74147 2.64459 2.71189 2.60844 2.66797 1.96228 2.49798 2.66950 2.71713 2.50176 2.61964 1.92225 1.92308 2.98226 2.09530 2.95022 2.08064 2.90561 2.08728 2.89318 2.10238 2.09125 2.08334 2.64955 2.79527 1.88511 1.93298 1.90914 1.89214 2.22556 2.23375 1.82184 2.00422 2.13360 2.14266 1.84712 2.14420 2.13860 2.02041 2.08933 1.89542 1.85119 1.92841 2.03436 1.85799 1.89645 1.95873 1.95366 1.81779 1.82848 1.95183 1.95725 1.94241 1.89402 1.91972 1.80086 1.93196 1.97221 1.81817 1.86739 1.90137 2.06658 1.90774 1.89600 1.92935 1.95491 1.84042 1.91147 1.92319 1.90334 2.24869 1.87907 2.15537 2.13952 2.17641 1.96714 1.90940 2.27136 2.10243 2.12129 2.18694 1.97493 2.18360 2.00995 2.08955 -2.53029 -0.33107 1.72113 0.61548 2.81763 -1.41892 -0.90804 1.14227 -3.02258 -1.42224 2.89097 0.72537 -1.08734 1.04954 3.11758 0.98503 -1.10322 3.06162 -2.07734 2.11760 -0.00075 0.03728 -3.09329 3.11443 -0.01614 -0.06025 3.09669 -3.13699 0.01995 -3.10312 0.02589 0.11534 -3.03883 -0.03601 3.12029 3.02827 -0.09862 -3.14082 -0.01496 0.00407 -3.13832 -3.10381 0.04580 -0.00183 3.12443 -0.27616 2.87928 -3.13594 0.01951 2.04779 -0.07577 -2.19983 -2.12355 2.03608 -0.08798 -0.02562 -2.14918 2.00995 2.56192 -1.69331 0.42134 -1.59439 0.43356 2.54822 0.52611 2.55406 -1.61447 1.42368 -0.64696 -2.82955 -0.63841 -2.70905 1.39154 -2.72552 1.48702 -0.69558 1.16719 -0.99490 -3.08861 -3.07129 1.04980 -1.04390 -0.88298 -3.04507 1.14441 0.00824 -3.13265 -3.12306 0.01924 -0.04422 3.08901 3.09650 -0.05345 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00008 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00005 0.00001 0.00002 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0.00041 -0.00012 -0.00015 -0.00019 0.00001 -0.00003 -0.00007 -0.00015 -0.00019 -0.00023 0.00030 0.00014 0.00005 -0.00011 -0.00015 -0.00010 0.00004 0.00009 -0.00001 0.00009 -0.00007 0.00003 0.00001 -0.00026 -0.00002 0.00005 0.00001 0.00004 0.00009 0.00003 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00005 0.00000 0.00004 0.00000 0.00001 -0.00011 -0.00003 0.00004 0.00000 0.00009 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00006 0.00011 -0.00013 0.00009 -0.00004 0.00005 -0.00006 -0.00003 0.00004 0.00008 -0.00007 0.00000 -0.00006 -0.00005 -0.00002 -0.00006 0.00025 0.00007 -0.00021 -0.00006 -0.00008 0.00001 -0.00008 -0.00003 -0.00003 0.00007 0.00001 0.00005 0.00016 0.00009 0.00004 -0.00006 -0.00014 -0.00008 0.00022 0.00015 -0.00014 -0.00015 0.00000 -0.00007 -0.00010 -0.00008 0.00004 0.00012 0.00002 0.00000 0.00006 0.00002 -0.00007 -0.00005 0.00002 0.00003 -0.00003 -0.00003 0.00005 -0.00005 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00083 0.00096 0.00091 -0.00082 -0.00079 -0.00086 -0.00099 -0.00098 -0.00095 -0.00005 -0.00011 -0.00010 -0.00006 -0.00003 -0.00006 0.00018 -0.00007 0.00001 0.00094 0.00069 0.00078 0.00066 0.00022 0.00004 -0.00040 -0.00066 -0.00042 -0.00004 0.00020 -0.00044 0.00006 -0.00108 -0.00058 0.00009 -0.00042 0.00074 0.00023 0.00032 0.00008 -0.00033 -0.00007 -0.00001 0.00001 -0.00012 0.00041 -0.00018 -0.00066 0.00034 -0.00014 -0.00075 -0.00072 -0.00083 -0.00041 -0.00038 -0.00049 -0.00055 -0.00052 -0.00062 0.00011 0.00026 0.00006 0.00005 0.00019 -0.00001 0.00013 0.00028 0.00008 0.00054 0.00027 0.00049 0.00035 0.00008 0.00030 0.00060 0.00033 0.00055 -0.00087 -0.00078 -0.00087 -0.00057 -0.00048 -0.00056 -0.00075 -0.00067 -0.00075 0.00047 0.00023 0.00006 -0.00017 -0.00013 -0.00015 0.00015 0.00013 4.00435 2.79660 2.81790 2.75928 1.87509 2.80228 1.86943 2.76153 1.87381 2.37841 2.74156 2.64462 2.71187 2.60843 2.66801 1.96227 2.49797 2.66953 2.71718 2.50175 2.61968 1.92225 1.92309 2.98214 2.09527 2.95026 2.08065 2.90570 2.08729 2.89319 2.10235 2.09124 2.08336 2.64956 2.79521 1.88522 1.93286 1.90923 1.89210 2.22561 2.23370 1.82181 2.00426 2.13368 2.14259 1.84711 2.14413 2.13855 2.02039 2.08927 1.89567 1.85127 1.92819 2.03431 1.85791 1.89646 1.95865 1.95364 1.81776 1.82854 1.95184 1.95730 1.94256 1.89411 1.91976 1.80080 1.93182 1.97213 1.81838 1.86754 1.90123 2.06643 1.90774 1.89593 1.92925 1.95483 1.84046 1.91159 1.92321 1.90334 2.24875 1.87909 2.15529 2.13946 2.17643 1.96718 1.90937 2.27133 2.10248 2.12123 2.18696 1.97496 2.18361 2.00997 2.08952 -2.52946 -0.33011 1.72204 0.61466 2.81684 -1.41978 -0.90904 1.14130 -3.02352 -1.42229 2.89086 0.72527 -1.08741 1.04950 3.11752 0.98521 -1.10329 3.06163 -2.07639 2.11829 0.00003 0.03794 -3.09307 3.11447 -0.01654 -0.06090 3.09628 -3.13702 0.02016 -3.10355 0.02595 0.11427 -3.03941 -0.03592 3.11987 3.02901 -0.09839 -3.14050 -0.01488 0.00373 -3.13839 -3.10382 0.04580 -0.00195 3.12484 -0.27635 2.87862 -3.13560 0.01937 2.04704 -0.07649 -2.20065 -2.12396 2.03570 -0.08846 -0.02617 -2.14969 2.00933 2.56203 -1.69305 0.42140 -1.59434 0.43376 2.54821 0.52624 2.55434 -1.61439 1.42422 -0.64669 -2.82906 -0.63806 -2.70897 1.39184 -2.72493 1.48735 -0.69503 1.16632 -0.99569 -3.08947 -3.07186 1.04932 -1.04446 -0.88373 -3.04574 1.14366 0.00871 -3.13241 -3.12300 0.01906 -0.04435 3.08886 3.09665 -0.05332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000012 0.001987 0.000395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.432278e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 18 12 15 13 28 14 29 16 31 20 12 17 18 17 21 30 18 19 20 21 21 32 33 13 22 14 23 15 24 16 25 26 27 19 20 2.119 1.4798 1.4912 1.4601 0.9922 1.483 0.9893 1.4613 0.9916 1.2586 1.4507 1.3995 1.4351 1.3803 1.4118 1.0384 1.3219 1.4126 1.4378 1.3239 1.3863 1.0172 1.0177 1.5781 1.1088 1.5612 1.101 1.5376 1.1045 1.531 1.1125 1.1066 1.1025 1.4021 1.4792 -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 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 A58 A59 A60 12 13 14 16 12 12 17 17 17 21 18 20 21 21 32 2 2 2 7 7 13 3 3 3 12 12 14 4 4 4 13 13 15 2 2 2 14 14 16 5 5 5 15 15 26 7 7 8 1 1 7 9 9 17 6 6 10 8 8 10 2 3 4 5 7 7 7 8 8 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 28 29 31 17 18 18 21 30 30 19 21 32 33 33 7 13 22 13 22 22 12 14 23 14 23 23 13 15 24 15 24 24 14 16 25 16 25 25 15 26 27 26 27 27 8 19 19 7 9 9 17 20 20 10 19 19 10 11 11 108.0091 110.7518 109.3857 108.4116 127.5154 127.9847 104.3839 114.8335 122.2466 122.7654 105.8319 122.8534 122.533 115.761 119.7098 108.5995 106.0655 110.4896 116.5605 106.4551 108.6584 112.2268 111.9367 104.1515 104.7639 111.8315 112.1421 111.2918 108.5194 109.9919 103.1818 110.6933 112.9995 104.1733 106.9936 108.9404 118.4063 109.3056 108.6328 110.5435 112.0081 105.4482 109.5193 110.1907 109.0535 128.8407 107.6628 123.4934 122.5855 124.6991 112.709 109.4006 130.1391 120.4603 121.5408 125.3023 113.1552 125.1109 115.1617 119.7221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 12 28 28 28 29 29 29 31 31 31 17 17 17 18 18 18 12 12 18 18 12 12 17 17 21 21 30 30 17 17 30 30 19 19 18 18 21 21 20 20 32 32 33 33 2 2 2 7 7 7 22 22 22 3 3 3 12 12 12 23 23 23 4 4 4 13 13 13 24 24 24 2 2 2 14 14 14 25 25 25 7 7 8 8 9 9 17 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 21 21 21 21 18 18 19 19 20 20 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 7 13 22 14 16 25 12 14 23 13 15 24 15 26 27 2 13 22 2 13 22 8 19 8 19 1 9 1 9 7 19 7 19 10 11 10 11 1 7 17 20 6 19 8 11 8 10 8 10 3 14 23 3 14 23 3 14 23 4 15 24 4 15 24 4 15 24 2 16 25 2 16 25 2 16 25 5 26 27 5 26 27 5 26 27 9 20 9 20 6 10 6 -144.975 -18.9689 98.6137 35.2643 161.4383 -81.2979 -52.0271 65.4475 -173.1809 -81.4884 165.6405 41.5605 -62.3002 60.134 178.6241 56.4382 -63.2097 175.4177 -119.0226 121.3296 -0.043 2.1362 -177.2327 178.444 -0.9249 -3.4518 177.4274 -179.7361 1.1431 -177.7954 1.4835 6.6088 -174.1124 -2.0633 178.7793 173.507 -5.6504 -179.9558 -0.8569 0.233 -179.8125 -177.835 2.6239 -0.1049 179.0169 -15.823 164.9707 -179.6761 1.1176 117.3296 -4.3413 -126.0407 -121.6703 116.6588 -5.0407 -1.4678 -123.1387 115.1618 146.7872 -97.0197 24.1411 -91.3518 24.8413 146.0021 30.1438 146.3369 -92.5023 81.571 -37.0681 -162.1215 -36.578 -155.2171 79.7295 -156.1611 85.1999 -39.8535 66.8749 -57.0038 -176.9641 -175.972 60.1492 -59.811 -50.591 -174.4698 65.57 0.4723 -179.4874 -178.9383 1.1021 -2.5336 176.9872 177.4166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 397.04196999999994 AuxInfo=1/0/N:16,15,19,14,13,17,20,12,18,21,1,11,9,8,10,7,5,4,3,6,2/CRV:3.3,6.3,7.3,9.3,10.3,13.2,15.2,20.1/rA:33IOOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s5s15;s7s8;s1s7s9;s9s17;s6s10s19;s8s10s11;s12;s13;s14;s15;s16;s16;s3;s4;s8;s5;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.157900 0.000000 5.070002 3.303863 0.000000 6.790268 3.398662 3.496589 0.000000 7.083230 3.228114 5.857101 3.896539 0.000000 6.120529 6.663438 7.931193 7.012160 7.819650 0.000000 3.126526 2.370441 3.593233 3.907105 4.963490 4.683742 0.000000 5.606934 3.640378 4.670033 2.871900 4.642021 4.144083 2.540879 0.000000 3.052745 4.409274 5.700460 5.929154 6.579483 3.089490 2.305332 3.626668 0.000000 6.632826 5.756587 6.897769 5.176521 6.421910 2.294122 4.158095 2.436678 3.777172 0.000000 7.924344 5.823837 6.569743 3.905117 5.808664 4.671882 4.920863 2.395958 5.544622 2.381827 0.000000 3.468202 1.431254 2.447450 3.394903 4.489775 6.128363 1.469535 3.270335 3.701800 5.350908 5.596381 0.000000 4.787507 2.402061 1.413511 2.439687 4.824893 6.784230 2.540971 3.305956 4.774360 5.610354 5.289137 1.554466 0.000000 5.934881 2.406840 2.451668 1.433668 3.715733 7.411370 3.464547 3.461766 5.723164 5.897708 5.079785 2.472714 1.556268 0.000000 5.574644 1.455340 3.447725 2.409759 2.411271 7.264717 3.332005 3.621676 5.461172 5.923366 5.403625 2.402522 2.481883 1.545732 0.000000 6.303276 2.431917 4.804219 2.663742 1.427092 6.787678 3.795176 3.289360 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53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03675 0.96878 1.05830 0.75102 1.02747 0.78354 0.35596 0.77535 0.02501 0.01468 0.01780 1.13234 0.85936 0.94448 0.89391 1.18711 1.10830 1.14489 0.32246 0.26380 0.36140 1.13228 0.85949 0.94377 0.89955 1.13406 1.15562 1.17754 0.32689 0.36995 0.41030 1.13225 0.85958 0.93481 0.91475 1.26663 1.15316 1.05396 0.48216 0.39199 0.29245 1.13230 0.85952 0.94390 0.89614 1.22511 1.23207 1.00348 0.46160 0.45428 0.22236 1.13244 0.85920 0.97597 0.83184 1.08655 1.27516 1.04868 0.20030 0.40379 0.33909 1.15924 0.83092 0.82629 0.72508 0.97972 0.97994 1.11219 0.09155 0.11458 0.34869 1.15909 0.83112 0.81784 0.76579 1.02341 0.97810 1.12658 0.22607 0.16134 0.37948 1.15980 0.83023 0.88970 0.78091 1.06074 0.93655 0.91325 0.11387 0.02123 0.24733 1.15967 0.83042 0.88001 0.70921 1.00832 1.03727 0.91191 0.05271 0.21852 0.23577 1.15923 0.83114 0.83398 0.76259 0.99318 0.97027 1.14649 0.17731 0.24050 0.48420 1.17447 0.81397 0.75036 0.58996 0.75820 0.94062 0.83440 0.03451 0.14599 0.08768 1.17441 0.81403 0.74638 0.54341 0.87416 0.80096 0.89337 0.10639 0.04439 0.16435 1.17442 0.81401 0.74502 0.59204 0.90004 0.76662 0.89563 0.16309 0.03932 0.12216 1.17446 0.81391 0.75297 0.53970 0.89337 0.80658 0.85759 0.13827 0.02675 0.07600 1.17436 0.81420 0.74576 0.61778 0.87578 0.90967 0.82605 0.12515 0.14660 0.12516 1.17426 0.81411 0.76135 0.20724 0.90417 0.81359 0.87063 0.00163 -0.03864 0.15644 1.17440 0.81425 0.75683 0.53200 0.84078 0.82473 0.86231 0.22129 0.01107 0.21717 1.17425 0.81400 0.75317 0.44102 0.89748 0.85620 0.87072 0.06022 0.09123 0.21662 1.17444 0.81398 0.79048 0.22981 0.89300 0.85321 0.78593 0.09939 0.18572 0.15173 1.17447 0.81438 0.78170 0.22290 0.86556 0.82913 0.81697 0.17572 0.08030 0.13208 0.49738 0.26919 0.50810 0.20115 0.51212 0.20250 0.50815 0.22527 0.51258 0.24879 0.50866 0.24604 0.48730 0.16276 0.47937 0.13672 0.47010 0.15617 0.48972 0.16082 0.50108 0.20130 0.48804 0.17573 12.1004 0.9389 -4.1068 12.8128 -164.7108 -126.9385 -134.4789 -7.4853 1.1752 -10.1596 -22.6680 15.1042 7.5638 -7.4853 1.1752 -10.1596 188.0169 152.7099 -90.7720 -8.2877 -0.7663 -94.0183 11.9089 71.3521 -46.8678 -26.2897 -4467.1002 -3272.1065 -1251.5099 -46.8217 148.9424 -166.5848 189.9958 158.9789 431.5829 -1375.5110 -868.0381 -855.2110 92.6558 42.7099 44.4013 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 0 397.04196999999994 AuxInfo=1/0/N:16,15,19,14,13,17,20,12,18,21,1,11,9,8,10,7,5,4,3,6,2/CRV:3.3,6.3,7.3,9.3,10.3,13.2,15.2,20.1/rA:33IOOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s5s15;s7s8;s1s7s9;s9s17;s6s10s19;s8s10s11;s12;s13;s14;s15;s16;s16;s3;s4;s8;s5;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.550220 0.000000 4.753886 3.473565 0.000000 6.693246 3.017710 3.724574 0.000000 7.120950 2.919243 5.616910 4.286822 0.000000 6.167865 6.555546 7.980275 6.941387 8.780429 0.000000 3.134500 2.379921 3.616093 3.825532 5.241662 4.694750 0.000000 5.590741 3.204840 4.892406 2.812842 5.266207 4.173813 2.507342 0.000000 3.070288 4.490415 5.605783 5.833240 7.148399 3.117962 2.295962 3.619450 0.000000 6.663881 5.405024 7.069208 5.085025 7.296549 2.354716 4.142339 2.428154 3.807738 0.000000 7.887536 5.199276 6.898352 3.849530 6.424324 4.698149 4.858941 2.362037 5.522443 2.343956 0.000000 3.529092 1.479846 2.523060 3.255311 4.349103 6.104969 1.450723 3.149773 3.692651 5.260748 5.432646 0.000000 4.645358 2.443985 1.460133 2.513594 4.844307 6.840650 2.577314 3.461692 4.743485 5.720618 5.474302 1.578142 0.000000 5.945730 2.389704 2.504493 1.483036 3.885343 7.529068 3.550999 3.577855 5.798866 5.990789 5.146248 2.486677 1.561188 0.000000 5.739817 1.491204 3.257235 2.451961 2.459596 7.729266 3.587813 3.906204 5.827411 6.283736 5.551978 2.403778 2.428224 1.537582 0.000000 6.956321 2.429439 4.750671 2.874004 1.461312 8.200381 4.633897 4.316305 6.706462 6.517310 5.421886 3.711179 3.836084 2.635882 1.531005 0.000000 4.291328 3.029572 4.572019 3.650446 5.576731 3.675116 1.399457 1.380329 2.297217 2.758524 3.598283 2.556518 3.296059 3.929398 4.114119 4.835079 0.000000 2.119013 3.557967 4.488602 5.248987 6.335756 4.349860 1.435073 3.598496 1.321871 4.555657 5.822855 2.593576 3.764499 4.918566 4.873868 5.923392 2.239580 0.000000 4.255141 4.241161 5.658591 5.010057 6.746081 2.433875 2.261638 2.450947 1.412638 2.434763 4.135120 3.676279 4.524369 5.310957 5.454662 6.139790 1.402083 2.182147 0.000000 5.650315 5.405380 6.918773 5.692551 7.633237 1.258580 3.666461 2.916398 2.622523 1.437844 3.688749 5.014581 5.702362 6.301807 6.517496 6.982621 2.501321 3.634251 1.479196 0.000000 6.618235 4.523800 6.235781 3.832513 6.266769 3.562645 3.707956 1.411826 4.142052 1.323873 1.386255 4.536809 4.820596 4.853290 5.195677 5.358888 2.352759 4.520591 2.749464 2.425969 0.000000 2.838614 2.137301 2.503565 4.254510 4.754927 6.700476 2.060409 4.194716 3.932557 6.155905 6.511140 1.108785 2.199901 3.247887 2.992547 4.363276 3.400739 2.648886 4.284101 5.718485 5.550117 0.000000 4.872441 3.243964 2.032325 2.614541 5.728960 6.324449 2.652568 3.182078 4.515077 5.224667 5.074909 2.234979 1.101027 2.223803 3.352126 4.612396 3.061600 3.751337 4.175839 5.223690 4.400170 2.923638 0.000000 6.700006 3.355919 2.565696 2.130605 4.373603 8.544077 4.550368 4.593847 6.793137 6.973328 5.969855 3.398641 2.208167 1.104540 2.216148 3.145557 4.980370 5.864379 6.345425 7.323384 5.808148 3.967431 2.792839 0.000000 5.789244 2.130350 3.149420 3.396740 2.628433 8.599110 4.190284 4.930488 6.421439 7.301007 6.659735 2.824032 2.820965 2.175536 1.112530 2.161043 4.963770 5.324842 6.248833 7.419992 6.258534 3.017825 3.881385 2.441005 0.000000 7.130109 2.638412 5.207701 2.582853 2.138250 7.497425 4.488828 3.627026 6.389151 5.665970 4.427719 3.877679 4.054091 2.905402 2.168141 1.106644 4.368049 5.802053 5.627670 6.281919 4.485732 4.716885 4.619131 3.589075 3.078763 0.000000 7.866413 3.400210 5.084781 3.120690 2.051609 9.117246 5.551366 5.093689 7.689531 7.310000 5.953939 4.533668 4.335332 2.911646 2.173594 1.102457 5.735627 6.884265 7.081646 7.879792 6.079527 5.155796 5.085922 3.045353 2.533550 1.799064 0.000000 4.762730 3.370981 0.992250 4.159092 5.214528 8.541397 3.959707 5.410397 5.998046 7.654416 7.462160 2.669978 2.035495 2.752661 3.069126 4.553752 5.049690 4.778044 6.149275 7.475127 6.801704 2.377481 2.880640 2.745450 2.640187 5.190458 4.873168 0.000000 7.232919 3.920443 3.901652 0.989270 5.202634 7.249021 4.415266 3.296185 6.312300 5.366339 4.026781 3.918438 2.870755 2.037646 3.304774 3.760605 4.171146 5.787789 5.454098 6.034836 4.142527 4.878523 2.679113 2.300113 4.129620 3.484168 3.820971 4.482204 0.000000 5.948856 2.830219 4.400334 1.792530 4.661821 5.207157 2.822277 1.038394 4.419303 3.360952 2.593500 2.961556 2.948018 2.706307 3.159808 3.533219 2.124409 4.137444 3.393413 3.951115 2.158321 4.068874 2.801364 3.679540 4.224624 2.884108 4.195832 4.889873 2.365204 0.000000 6.474767 2.560575 5.660093 4.510094 0.991577 8.138326 4.731337 4.945160 6.461033 6.835945 6.254252 4.011220 4.814532 4.123389 2.651550 2.008475 5.085486 5.693769 6.137612 7.046484 5.930599 4.369774 5.672042 4.795875 2.904443 2.401880 2.879319 5.276746 5.481059 4.517769 0.000000 8.148301 4.921265 6.675532 3.281202 5.793163 5.609106 5.037096 2.584307 6.066691 3.266211 1.017209 5.343021 5.263720 4.658792 5.032136 4.728514 3.944277 6.169703 4.742059 4.526692 2.114968 6.444322 4.995012 5.403136 6.139257 3.713826 5.142218 7.176951 3.488901 2.412007 5.755375 0.000000 8.662540 6.169322 7.878811 4.833312 7.294200 4.736787 5.720081 3.273284 6.098694 2.495911 1.017652 6.396062 6.464011 6.156395 6.552805 6.347545 4.391927 6.562265 4.687059 3.933041 2.045378 7.459146 6.010632 6.957000 7.662696 5.315185 6.855149 8.463775 4.940926 3.603820 7.104456 1.759659 0.000000 0.2400230 0.1779857 0.1177251 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11175 NPrTT= 57415 LenC2= 10112 LenP2D= 32978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 1.41D-03 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 230 230 230 230 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1047.82175221651 -1046.77502191917 1.046730297345 -1047.77863769870 -1.003615779529 -1048.16164942797 -0.383011729278 -1048.22144885745 -0.059799429471 -1048.24016977468 -0.018720917235 -1048.24241243522 -0.002242660538 -1048.24261456032 -0.000202125107 -1048.24263604149 -0.000021481169 -1048.24263886716 -0.000002825667 -1048.24263970079 -0.000000833625 -1048.24263979800 -0.000000097212 -1048.24263980915 -0.000000011151 -1048.24263981119 -0.000000002035 -1048.24263981147 -0.000000000289 -1048.24263981154 -0.000000000061 -1048.24263981153 0.000000000005 -1048.24263981 17 1.036432349539e+03 -5.995852624401e+03 2.137155286043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249436. IVT= 187111 IEndB= 187111 NGot= 402653184 MDV= 17975759 LenX= 17975759 LenY= 17920093 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.76068073e+00 3.69401145e-01 -1.61572180e+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 53 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001352293 -0.007113854 0.002777325 0.007276551 -0.009688555 0.017992021 0.013705911 -0.024689499 -0.018333232 -0.009868504 0.023690736 -0.014914110 0.013753790 0.012899296 0.022076061 -0.079414407 -0.013909746 0.027000461 -0.010789627 -0.010538860 0.002382182 -0.013741181 -0.002002035 0.000050916 0.004802982 -0.011681280 0.004213832 0.000606342 0.005943463 -0.005749415 -0.007030325 -0.003951206 0.011664708 -0.011552542 -0.007281391 0.002834526 -0.004658600 0.000315278 0.001555468 0.001748686 -0.003896931 0.003484548 0.010256885 -0.000092128 0.000949962 0.003707251 0.013108781 -0.009666421 -0.007110782 0.001923713 0.001118184 -0.005375582 0.017567334 -0.007660719 0.008967715 0.003298043 -0.003900886 0.076234091 0.012793351 -0.024815429 0.014870168 -0.004365995 -0.003995009 -0.010921512 0.011666545 -0.010142310 0.003840287 0.002444133 0.009593128 -0.003507987 -0.004489756 0.002434156 -0.005505434 0.010485523 -0.005758704 -0.001754650 -0.002706045 -0.005668282 -0.003143808 -0.007816149 0.001529505 0.002689870 -0.001568565 0.002315460 -0.001150035 0.001380553 -0.001791991 0.003169321 0.004750644 -0.003306233 0.000289754 -0.002477293 0.004378137 0.012397604 0.000846920 -0.001568553 -0.004144524 -0.004845024 -0.001079286 0.079414407 0.014431301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1048.27240924361 -1048.27242179243 -0.000012548820 -1048.27242137698 0.000000415449 -1048.27242201230 -0.000000635319 -1048.27242201293 -0.000000000626 -1048.27242202919 -0.000000016263 -1048.27242202964 -0.000000000447 -1048.27242202966 -0.000000000021 -1048.27242202963 0.000000000032 -1048.27242203 9 1.035874350029e+03 -5.946635382407e+03 2.112768700751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249436. IVT= 187111 IEndB= 187111 NGot= 402653184 MDV= 17975759 LenX= 17975759 LenY= 17920093 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845415 -18.820934 -18.820329 -18.784320 -18.712046 -14.098567 -14.067171 -14.035371 -14.014626 -13.980963 -10.044489 -10.032105 -10.023210 -10.017665 -10.009862 -10.006017 -10.005700 -9.985905 -9.980883 -9.939389 -1.022543 -1.000589 -0.987767 -0.974567 -0.952422 -0.938496 -0.915348 -0.859140 -0.846612 -0.807749 -0.763695 -0.739924 -0.720224 -0.670961 -0.661043 -0.626858 -0.611678 -0.596828 -0.584192 -0.572586 -0.550079 -0.547908 -0.530848 -0.513526 -0.496162 -0.483449 -0.481346 -0.464983 -0.463505 -0.448498 -0.442560 -0.439756 -0.425810 -0.409412 -0.399955 -0.395661 -0.385393 -0.383750 -0.380630 -0.351006 -0.335306 -0.332418 -0.329422 -0.314959 -0.306457 -0.303925 -0.284765 -0.276515 -0.263287 -0.258880 -0.253524 -0.246304 -0.237424 -0.216208 -0.214084 -0.195296 -0.178684 -0.088863 -0.054188 -0.046805 -0.044058 -0.021872 -0.015186 0.002659 0.015721 0.034101 0.035529 0.040806 0.044804 0.050345 0.057377 0.064561 0.076955 0.087371 0.091881 0.095305 0.098999 0.104389 0.113706 0.116239 0.125148 0.127800 0.138754 0.147416 0.156723 0.159956 0.174169 0.178627 0.185101 0.203377 0.208425 0.217784 0.227205 0.236886 0.240779 0.255646 0.266509 0.268963 0.275211 0.282619 0.295577 0.300235 0.301938 0.308115 0.318832 0.319809 0.331038 0.339626 0.344799 0.346635 0.352449 0.365998 0.369827 0.371831 0.380575 0.383499 0.394640 0.418050 0.424227 0.427757 0.441038 0.453256 0.464674 0.477482 0.479862 0.482980 0.500380 0.516618 0.529981 0.546319 0.554759 0.562771 0.584813 0.603013 0.613068 0.614897 0.625060 0.633589 0.651734 0.674919 0.687850 0.692319 0.709439 0.727914 0.733335 0.741522 0.757105 0.767229 0.782536 0.785769 0.803972 0.816998 0.823728 0.837211 0.840743 0.848939 0.863773 0.869585 0.880138 0.901746 0.916755 0.922814 0.930797 0.943969 0.966695 0.971213 0.989650 0.997349 1.003767 1.013168 1.023556 1.047007 1.063837 1.082633 1.087145 1.105496 1.135127 1.154743 1.169008 1.208193 1.232049 1.260232 1.292541 1.319381 1.386901 1.423334 1.444360 1.471475 1.510028 1.637057 1.685136 1.708652 1.757275 1.797078 13.175955 22.329744 22.370481 22.404311 22.464552 22.487037 22.516139 22.560538 22.563695 22.593866 22.694715 31.435697 31.475735 31.495509 31.535990 31.548263 41.446477 41.459823 41.465570 41.518255 41.595079 29.118275 29.116880 29.117789 29.118795 29.117178 22.044426 22.043691 22.046341 22.046102 22.045444 15.959139 15.959309 15.958512 15.958456 15.957516 15.953738 15.957448 15.957255 15.958663 15.952435 2.249096 2.474734 2.501587 2.012795 2.540996 1.951345 2.513139 2.036048 2.046832 2.091938 1.863417 1.810303 1.514872 1.227899 1.559696 1.683702 1.727854 1.759705 1.654794 1.515259 1.526138 1.485503 1.526509 1.611401 1.751509 1.444541 1.577106 1.604874 1.684854 1.422093 1.754702 1.620113 1.407912 1.470719 1.588729 1.497947 1.831868 1.527419 1.395446 2.091991 1.738930 2.108427 2.323933 2.274531 1.718613 1.744218 2.214127 1.855975 1.342118 0.886045 1.714342 2.269814 1.881053 1.967205 1.818584 1.743633 2.390852 1.435058 1.947880 1.958228 1.959858 1.325238 1.969636 1.885220 1.450359 1.540975 1.558510 1.022521 0.508637 1.211584 0.903615 1.979970 1.626933 2.075946 1.606914 1.652362 2.282252 1.920488 1.767117 1.931098 1.901261 1.999713 1.922007 1.841237 1.958585 1.673888 2.135754 1.959202 1.920981 2.291720 1.754350 1.825143 1.590339 1.682811 1.471893 1.637983 1.972680 1.690234 1.662243 1.749099 1.635012 2.166322 2.021505 2.033931 1.856028 1.874405 1.981975 1.984431 1.603080 1.927319 1.893763 1.880066 1.965294 2.015175 2.045059 1.978171 1.919257 2.603743 2.202881 2.409981 2.003388 1.975292 2.216572 2.043014 2.165504 2.572430 2.059726 1.998235 2.250195 2.825764 3.020460 3.005670 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03737 0.96782 1.04193 0.75954 1.02892 0.76924 0.38137 0.78521 0.02712 0.01379 0.01859 1.13244 0.85926 0.94745 0.93325 1.08645 1.12287 1.18599 0.28582 0.32267 0.39674 1.13237 0.85941 0.94957 0.91072 1.12388 1.13752 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0.81420 0.74462 0.61240 0.97279 0.89234 0.73176 0.23751 0.10747 0.05834 1.17423 0.81410 0.76440 0.17619 0.90964 0.82591 0.86795 -0.02213 -0.04445 0.17071 1.17439 0.81426 0.75597 0.53109 0.84489 0.80902 0.87357 0.21559 0.01552 0.22016 1.17426 0.81402 0.75326 0.43939 0.90588 0.84348 0.87267 0.04437 0.10271 0.21592 1.17450 0.81404 0.78778 0.26343 0.88573 0.84472 0.76878 0.08942 0.17767 0.17903 1.17443 0.81438 0.78221 0.17728 0.87837 0.83938 0.81301 0.16679 0.05353 0.15818 0.50779 0.27111 0.51338 0.19981 0.51144 0.20639 0.51124 0.25670 0.51060 0.27302 0.51363 0.26517 0.48606 0.16829 0.47951 0.13940 0.46401 0.14936 0.48290 0.15609 0.49336 0.19773 0.48386 0.16349 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 I O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H 0.169092 -0.272945 -0.410405 -0.498359 -0.428061 -0.209745 -0.184299 -0.453456 0.051387 -0.054472 -0.624895 -0.062539 -0.156544 -0.170174 -0.044866 -0.345794 0.363458 -0.254445 -0.165950 0.014897 0.142446 0.221094 0.286809 0.282168 0.232061 0.216387 0.221199 0.345655 0.381089 0.386628 0.361016 0.308913 0.352648 0.00000 5.14425324e+00 1.03241272e+00 -1.75286148e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.0754 2.6241 -4.4553 14.0606 -177.6535 -125.0081 -134.8089 -9.4455 -5.2738 -13.3273 -31.8300 20.8154 11.0146 -9.4455 -5.2738 -13.3273 242.6139 195.3429 -103.7725 6.6161 24.6681 -87.4369 -9.9126 67.1023 -34.9024 -40.3470 -5533.0746 -3317.7147 -1093.2565 -195.5583 -174.9719 -248.5137 187.1795 -75.5716 378.3265 -1448.2498 -1053.5082 -823.9841 41.1515 29.2360 -36.3881 0 -1048.272422 5.349E-9 2.615E-5 -23.6648177,15.4757576,8.1890601,-7.0225106,-3.920959,-9.9085499 C01 [X(C10H12I1N5O5)] 5.1442532 1.0324127 -1.7528615 @ -0.000004501 0.000006662 -0.000001710 0.000037763 -0.000005839 0.000039771 -0.000022856 -0.000029917 0.000003279 0.000047075 -0.000061943 0.000026247 0.000008977 -0.000019391 0.000009467 -0.000043517 0.000004671 0.000006634 -0.000012922 -0.000053228 -0.000056401 0.000011854 -0.000011846 -0.000023647 0.000004100 -0.000002024 0.000032510 -0.000006880 0.000034688 0.000011224 0.000000916 0.000000692 -0.000012378 -0.000007904 0.000039642 -0.000011104 0.000008337 -0.000031249 0.000041039 -0.000049299 0.000117974 -0.000059042 -0.000009101 -0.000052358 0.000042249 -0.000014095 0.000023167 -0.000048650 -0.000007080 -0.000005200 0.000049916 -0.000000983 0.000008454 0.000009932 -0.000015585 0.000034903 -0.000029837 0.000057820 -0.000009852 -0.000005681 0.000011210 -0.000013692 -0.000035715 -0.000003367 0.000001651 0.000006535 0.000001978 -0.000003125 -0.000005011 0.000001799 -0.000011667 0.000003725 -0.000017154 0.000003117 -0.000007325 0.000007832 -0.000004819 -0.000003666 0.000010641 -0.000004325 -0.000007920 0.000001577 0.000013619 0.000000417 -0.000000331 -0.000008552 0.000003701 0.000002449 0.000014228 0.000019928 -0.000006553 0.000009902 -0.000000563 0.000005126 0.000006686 0.000005078 0.000002673 0.000008970 -0.000003002 397.04196999999994 AuxInfo=1/0/N:16,15,19,14,13,17,20,12,18,21,1,11,9,8,10,7,5,4,3,6,2/CRV:3.3,6.3,7.3,9.3,10.3,13.2,15.2,20.1/rA:33IOOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s5s15;s7s8;s1s7s9;s9s17;s6s10s19;s8s10s11;s12;s13;s14;s15;s16;s16;s3;s4;s8;s5;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000254692 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H12IN5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.04196999999994 0 1 AuxInfo=1/0/N:16,15,19,14,13,17,20,12,18,21,1,11,9,8,10,7,5,4,3,6,2/CRV:3.3,6.3,7.3,9.3,10.3,13.2,15.2,20.1/rA:33IOOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s5s15;s7s8;s1s7s9;s9s17;s6s10s19;s8s10s11;s12;s13;s14;s15;s16;s16;s3;s4;s8;s5;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29274.inp" -scrdir="/scratch/" chk=000254692-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 000254692 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 33 127 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000163 0.000059 0.038238 0.006490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.789642e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1749.7199528522 235 547 235 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 397.04196999999994 AuxInfo=1/0/N:16,15,19,14,13,17,20,12,18,21,1,11,9,8,10,7,5,4,3,6,2/CRV:3.3,6.3,7.3,9.3,10.3,13.2,15.2,20.1/rA:33IOOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s5s15;s7s8;s1s7s9;s9s17;s6s10s19;s8s10s11;s12;s13;s14;s15;s16;s16;s3;s4;s8;s5;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.550220 0.000000 4.753886 3.473565 0.000000 6.693246 3.017710 3.724574 0.000000 7.120949 2.919242 5.616909 4.286821 0.000000 6.167865 6.555546 7.980274 6.941386 8.780428 0.000000 3.134499 2.379921 3.616093 3.825532 5.241662 4.694749 0.000000 5.590741 3.204840 4.892406 2.812843 5.266207 4.173813 2.507342 0.000000 3.070288 4.490414 5.605783 5.833240 7.148399 3.117962 2.295962 3.619450 0.000000 6.663882 5.405023 7.069209 5.085025 7.296549 2.354716 4.142340 2.428154 3.807738 0.000000 7.887536 5.199276 6.898353 3.849530 6.424324 4.698149 4.858942 2.362037 5.522442 2.343956 0.000000 3.529091 1.479847 2.523061 3.255312 4.349103 6.104969 1.450723 3.149774 3.692650 5.260748 5.432646 0.000000 4.645357 2.443985 1.460133 2.513594 4.844307 6.840650 2.577315 3.461692 4.743484 5.720618 5.474303 1.578143 0.000000 5.945730 2.389704 2.504493 1.483036 3.885343 7.529068 3.550999 3.577856 5.798865 5.990789 5.146248 2.486678 1.561188 0.000000 5.739816 1.491204 3.257235 2.451961 2.459595 7.729265 3.587813 3.906204 5.827410 6.283736 5.551978 2.403779 2.428224 1.537582 0.000000 6.956321 2.429438 4.750670 2.874003 1.461312 8.200380 4.633896 4.316305 6.706461 6.517310 5.421886 3.711179 3.836084 2.635882 1.531004 0.000000 4.291328 3.029572 4.572019 3.650446 5.576730 3.675116 1.399457 1.380329 2.297217 2.758524 3.598283 2.556518 3.296059 3.929398 4.114119 4.835078 0.000000 2.119013 3.557967 4.488602 5.248987 6.335756 4.349860 1.435072 3.598496 1.321872 4.555658 5.822855 2.593575 3.764499 4.918566 4.873867 5.923392 2.239580 0.000000 4.255140 4.241160 5.658590 5.010057 6.746080 2.433875 2.261638 2.450947 1.412637 2.434764 4.135121 3.676278 4.524369 5.310956 5.454662 6.139789 1.402083 2.182147 0.000000 5.650315 5.405379 6.918773 5.692550 7.633236 1.258580 3.666461 2.916397 2.622523 1.437844 3.688749 5.014581 5.702361 6.301807 6.517496 6.982620 2.501320 3.634251 1.479196 0.000000 6.618235 4.523800 6.235781 3.832513 6.266769 3.562644 3.707957 1.411826 4.142051 1.323873 1.386255 4.536809 4.820597 4.853290 5.195677 5.358887 2.352758 4.520591 2.749464 2.425968 0.000000 2.838615 2.137301 2.503564 4.254510 4.754927 6.700476 2.060409 4.194717 3.932557 6.155905 6.511140 1.108785 2.199900 3.247887 2.992547 4.363276 3.400739 2.648886 4.284101 5.718485 5.550118 0.000000 4.872440 3.243963 2.032324 2.614541 5.728959 6.324449 2.652568 3.182079 4.515077 5.224668 5.074910 2.234979 1.101027 2.223803 3.352126 4.612395 3.061600 3.751336 4.175839 5.223690 4.400171 2.923638 0.000000 6.700006 3.355919 2.565696 2.130605 4.373603 8.544077 4.550368 4.593847 6.793137 6.973328 5.969856 3.398641 2.208167 1.104540 2.216148 3.145556 4.980370 5.864379 6.345424 7.323384 5.808148 3.967430 2.792838 0.000000 5.789244 2.130350 3.149420 3.396739 2.628433 8.599109 4.190284 4.930488 6.421439 7.301007 6.659735 2.824033 2.820965 2.175536 1.112529 2.161042 4.963770 5.324842 6.248833 7.419991 6.258534 3.017825 3.881385 2.441004 0.000000 7.130108 2.638412 5.207701 2.582852 2.138249 7.497424 4.488828 3.627027 6.389150 5.665970 4.427718 3.877680 4.054091 2.905402 2.168141 1.106644 4.368049 5.802053 5.627669 6.281919 4.485732 4.716885 4.619131 3.589076 3.078763 0.000000 7.866413 3.400210 5.084781 3.120689 2.051609 9.117246 5.551367 5.093689 7.689530 7.310000 5.953939 4.533669 4.335333 2.911646 2.173594 1.102457 5.735627 6.884265 7.081646 7.879791 6.079526 5.155796 5.085922 3.045353 2.533549 1.799064 0.000000 4.762730 3.370981 0.992250 4.159092 5.214527 8.541397 3.959708 5.410397 5.998047 7.654417 7.462161 2.669978 2.035495 2.752661 3.069125 4.553751 5.049690 4.778044 6.149275 7.475127 6.801705 2.377481 2.880640 2.745449 2.640187 5.190458 4.873168 0.000000 7.232919 3.920444 3.901652 0.989271 5.202634 7.249021 4.415267 3.296185 6.312300 5.366340 4.026782 3.918439 2.870755 2.037646 3.304774 3.760605 4.171147 5.787789 5.454098 6.034836 4.142528 4.878523 2.679114 2.300114 4.129620 3.484169 3.820970 4.482204 0.000000 5.948856 2.830218 4.400334 1.792530 4.661820 5.207157 2.822278 1.038394 4.419302 3.360952 2.593501 2.961557 2.948019 2.706306 3.159808 3.533218 2.124408 4.137444 3.393413 3.951115 2.158322 4.068874 2.801364 3.679540 4.224623 2.884107 4.195831 4.889873 2.365204 0.000000 6.474766 2.560574 5.660092 4.510093 0.991577 8.138325 4.731337 4.945160 6.461032 6.835945 6.254252 4.011220 4.814532 4.123389 2.651550 2.008475 5.085485 5.693768 6.137611 7.046483 5.930599 4.369774 5.672041 4.795874 2.904443 2.401880 2.879319 5.276745 5.481059 4.517768 0.000000 8.148301 4.921265 6.675531 3.281202 5.793163 5.609106 5.037096 2.584307 6.066690 3.266211 1.017209 5.343021 5.263720 4.658791 5.032136 4.728513 3.944276 6.169703 4.742059 4.526691 2.114968 6.444322 4.995013 5.403137 6.139256 3.713826 5.142218 7.176951 3.488901 2.412007 5.755375 0.000000 8.662540 6.169322 7.878812 4.833313 7.294200 4.736787 5.720082 3.273284 6.098694 2.495911 1.017652 6.396062 6.464012 6.156396 6.552806 6.347546 4.391927 6.562265 4.687059 3.933040 2.045378 7.459146 6.010633 6.957000 7.662696 5.315185 6.855149 8.463775 4.940927 3.603820 7.104456 1.759660 0.000000 C10H12IN5O5 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 0 397.04196999999994 AuxInfo=1/0/N:16,15,19,14,13,17,20,12,18,21,1,11,9,8,10,7,5,4,3,6,2/CRV:3.3,6.3,7.3,9.3,10.3,13.2,15.2,20.1/rA:33IOOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s5s15;s7s8;s1s7s9;s9s17;s6s10s19;s8s10s11;s12;s13;s14;s15;s16;s16;s3;s4;s8;s5;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2400230 0.1779858 0.1177251 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= 11175 NPrTT= 57415 LenC2= 10112 LenP2D= 32978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 1.41D-03 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 230 230 230 230 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1047.85815988106 -1046.76834232071 1.089817560348 -1047.83082138478 -1.062479064064 -1048.15113025225 -0.320308867479 -1048.24973618175 -0.098605929497 -1048.26789414403 -0.018157962281 -1048.27034682521 -0.002452681181 -1048.27212857505 -0.001781749838 -1048.27234749024 -0.000218915188 -1048.27239832417 -0.000050833933 -1048.27240265719 -0.000004333020 -1048.27240313190 -0.000000474708 -1048.27240319990 -0.000000067998 -1048.27240320243 -0.000000002529 -1048.27240320376 -0.000000001334 -1048.27240320387 -0.000000000106 -1048.27240320386 0.000000000011 -1048.27240320 17 1.035874473007e+03 -5.946635825956e+03 2.112768996893e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=391249820. IVT= 187495 IEndB= 187495 NGot= 402653184 MDV= 17975375 LenX= 17975375 LenY= 17919709 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652615 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=391072451. 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.26D+02 8.67D+00. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.28D+02 2.01D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.01D+00 1.89D-01. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 8.10D-04 2.94D-03. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.43D-07 3.65D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 18 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.40D-11 4.25D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.04D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 506 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.490 18.045 216.353 -7.144 5.575 104.003 413.162 6.069 416.252 -21.494 18.925 167.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3051.400S 2018-02-14T01:32:03.000+01:00 -18.84541 -18.82094 -18.82032 -18.78431 -18.71205 -14.09857 -14.06718 -14.03537 -14.01463 -13.98096 -10.04449 -10.03209 -10.02321 -10.01766 -10.00986 -10.00602 -10.00570 -9.98590 -9.98088 -9.93939 -1.02254 -1.00059 -0.98776 -0.97457 -0.95242 -0.93850 -0.91535 -0.85914 -0.84661 -0.80775 -0.76370 -0.73992 -0.72022 -0.67096 -0.66104 -0.62686 -0.61168 -0.59683 -0.58419 -0.57259 -0.55007 -0.54791 -0.53085 -0.51353 -0.49616 -0.48345 -0.48135 -0.46498 -0.46350 -0.44850 -0.44256 -0.43975 -0.42581 -0.40941 -0.39995 -0.39566 -0.38539 -0.38375 -0.38063 -0.35100 -0.33530 -0.33242 -0.32942 -0.31496 -0.30645 -0.30392 -0.28476 -0.27651 -0.26328 -0.25888 -0.25352 -0.24630 -0.23742 -0.21620 -0.21408 -0.19530 -0.17868 -0.08886 -0.05419 -0.04681 -0.04406 -0.02186 -0.01518 0.00267 0.01571 0.03410 0.03553 0.04074 0.04482 0.05034 0.05739 0.06456 0.07695 0.08738 0.09189 0.09531 0.09900 0.10439 0.11370 0.11624 0.12515 0.12780 0.13877 0.14742 0.15672 0.15995 0.17418 0.17862 0.18511 0.20339 0.20842 0.21775 0.22728 0.23692 0.24083 0.25569 0.26651 0.26898 0.27522 0.28263 0.29558 0.30023 0.30195 0.30814 0.31885 0.31984 0.33105 0.33961 0.34483 0.34665 0.35245 0.36597 0.36984 0.37185 0.38058 0.38351 0.39463 0.41805 0.42424 0.42776 0.44103 0.45328 0.46466 0.47749 0.47984 0.48298 0.50038 0.51659 0.52999 0.54630 0.55477 0.56278 0.58483 0.60301 0.61306 0.61491 0.62506 0.63359 0.65172 0.67490 0.68783 0.69230 0.70944 0.72790 0.73332 0.74152 0.75711 0.76722 0.78254 0.78577 0.80397 0.81699 0.82371 0.83721 0.84074 0.84896 0.86377 0.86958 0.88014 0.90173 0.91677 0.92282 0.93079 0.94398 0.96668 0.97122 0.98964 0.99736 1.00376 1.01316 1.02357 1.04700 1.06385 1.08264 1.08713 1.10550 1.13513 1.15479 1.16901 1.20819 1.23206 1.26022 1.29257 1.31940 1.38691 1.42334 1.44442 1.47146 1.51005 1.63706 1.68512 1.70865 1.75729 1.79708 13.17597 22.32975 22.37048 22.40432 22.46456 22.48704 22.51614 22.56054 22.56370 22.59387 22.69472 31.43570 31.47573 31.49551 31.53599 31.54826 41.44648 41.45983 41.46558 41.51825 41.59508 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 I O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H 0.168979 -0.272963 -0.410421 -0.498286 -0.428085 -0.209736 -0.184175 -0.453594 0.051405 -0.054588 -0.624981 -0.062864 -0.156325 -0.170385 -0.044690 -0.345773 0.363409 -0.254383 -0.166045 0.014947 0.142885 0.221182 0.286754 0.282206 0.232057 0.216372 0.221193 0.345643 0.381078 0.386630 0.361002 0.308913 0.352641 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 19 20 21 I O O O O O N N N N N C C C C C C C C C C 0.168979 -0.272963 -0.064778 -0.117208 -0.067082 -0.209736 -0.184175 -0.066965 0.051405 -0.054588 0.036572 0.158317 0.130428 0.111821 0.187367 0.091792 0.363409 -0.254383 -0.166045 0.014947 0.142885 0.00000 2.91342263e+00 -4.45844542e+00 -1.49473277e+00 2.32490479e+02 1.80454977e+01 2.16353348e+02 -7.14377869e+00 5.57525967e+00 1.04003000e+02 -4.5526 -0.0003 0.0003 0.0005 4.9170 6.3390 27.6456 40.3833 49.7019 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5652 40.3564 49.6833 72.8055 76.2052 101.5957 107.5279 125.0822 128.2770 173.5771 183.1521 201.5581 206.0632 232.7221 264.4990 272.6927 288.4240 308.4921 310.5675 333.1663 338.4307 370.8972 384.5813 418.9758 424.3312 443.5566 464.0663 491.9381 513.7312 535.6619 539.9360 605.9236 622.1442 647.9957 656.3041 680.4002 693.3293 728.2273 771.3262 795.3786 806.1055 835.7638 845.5919 877.8630 918.2740 944.5165 953.9273 963.7839 987.2655 998.7433 1020.9061 1027.2800 1041.2825 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