Gaussian 09 GINC-KIMIK2019 CBGUSER 000268446 EM64L-G09RevD.01 1-Mar-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 285.10856099999984 0 1 AuxInfo=1/0/N:14,13,19,17,20,18,15,11,12,16,10,9,8,7,5,6,4,2,3,1/E:(8,9)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,12.2,15.1,16.1,17.1,20.4/rA:36P4OOO1O1O1NNN2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;;s7;s2s10;s3s10;s10;s13;s8;s15;s16;s9s16;s17;s9s19;s11;s11;s12;s12;s13;s13;s14;s14;s14;s8;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29513.inp" -scrdir="/scratch/" chk=000268446.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 000268446 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 31 16 16 16 16 16 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 0 0 0 0 0 2 2 2 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 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 R36 R37 1 1 1 1 2 3 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 2 3 4 8 11 12 7 7 10 15 30 18 20 11 12 13 21 22 23 24 14 25 26 27 28 29 16 31 32 17 18 19 33 34 20 35 36 1.6581 1.6539 1.4647 1.7587 1.4322 1.4339 1.215 1.2137 1.55 1.4974 1.0396 1.3569 1.3579 1.548 1.544 1.5496 1.1187 1.1086 1.1088 1.1175 1.5225 1.113 1.1106 1.1008 1.0963 1.0989 1.5064 1.1194 1.1199 1.4026 1.4095 1.3961 1.0901 1.0975 1.4055 1.0873 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 5 5 6 1 1 15 18 7 7 7 11 11 12 2 2 2 10 10 21 3 3 3 10 10 23 10 10 10 14 14 25 13 13 13 27 27 28 8 8 8 16 16 31 15 15 17 16 16 19 9 9 16 17 17 20 9 9 19 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 8 4 8 8 11 12 6 10 10 15 30 30 20 11 12 13 12 13 13 10 21 22 21 22 22 10 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 16 31 32 31 32 32 17 18 18 19 33 33 16 34 34 20 35 35 19 36 36 103.3169 114.4338 102.3113 113.178 103.7073 118.1359 116.9243 116.6158 125.9256 116.6295 117.3285 112.2343 115.8433 110.344 118.2131 109.4086 110.1889 106.1703 112.1188 108.4194 110.3431 114.5195 101.363 109.4157 110.9876 110.8815 109.2195 113.7838 109.8019 101.2973 110.8378 111.0734 109.6399 114.1631 109.077 108.8694 109.5297 109.3992 105.436 112.6719 112.5653 110.8108 106.9981 106.534 106.8868 109.2883 113.2352 108.6507 110.102 109.2793 106.1788 120.8756 120.8324 118.292 119.4368 119.9094 120.6532 122.7241 115.8053 121.4704 118.7223 120.8528 120.4249 122.6113 115.9882 121.4005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 4 8 2 2 3 3 4 4 1 1 1 1 1 1 5 5 5 6 6 6 1 1 1 30 30 30 20 20 18 18 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 10 10 10 25 25 25 26 26 26 8 8 31 31 32 32 15 15 18 18 15 15 17 17 16 16 33 33 17 17 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 2 2 2 3 3 3 8 8 8 8 8 8 11 11 11 12 12 12 10 10 10 10 10 10 15 15 15 15 15 15 18 18 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 12 12 12 15 30 15 30 15 30 10 21 22 10 23 24 11 12 13 11 12 13 16 31 32 16 31 32 16 34 19 36 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 14 25 26 14 25 26 14 25 26 27 28 29 27 28 29 27 28 29 17 18 17 18 17 18 19 33 19 33 9 34 9 34 20 35 20 35 9 36 9 36 48.1223 171.6124 -59.3893 -49.5036 -173.8181 56.9519 -175.2664 -47.2914 77.5221 -154.5029 -48.6241 79.3509 -51.8043 -171.3557 73.3766 54.42 -70.4594 173.6777 -32.0406 -155.7444 84.7653 151.6461 27.9423 -91.548 174.1417 51.0129 -66.6938 43.3107 -79.8182 162.4751 -0.1165 -179.998 -0.0668 179.945 -73.2326 40.7791 162.3605 49.327 163.3386 -75.0799 171.3918 -74.5966 46.9848 71.6522 -164.0243 -41.8788 -50.4636 73.8598 -163.9947 -171.4246 -47.1012 75.0443 66.1163 -56.7612 -171.3323 -176.4165 60.706 -53.8651 -53.2731 -176.1506 69.2783 -49.2845 71.8251 -168.5407 73.3465 -165.5439 -45.9097 -171.5464 -50.4368 69.1974 63.732 -116.3541 -171.2968 8.6172 -55.0423 124.8716 179.7295 -0.5613 -0.1866 179.5227 -179.6725 0.2024 0.2436 -179.8815 0.0177 -179.877 -179.6893 0.416 0.1154 -179.897 -179.9894 -0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10577 LenP2D= 33300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.78D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00297 0.00364 0.00444 0.00538 0.00655 0.00796 0.01163 0.01324 0.01459 0.02013 0.02053 0.02070 0.02085 0.02095 0.02113 0.02208 0.02310 0.03368 0.03827 0.04010 0.04804 0.05039 0.05231 0.05367 0.05670 0.05731 0.05890 0.06076 0.06454 0.06938 0.07166 0.08755 0.08889 0.09536 0.09761 0.09928 0.11778 0.11896 0.12552 0.13048 0.13389 0.13600 0.13871 0.15062 0.15861 0.15919 0.15964 0.15998 0.16000 0.16006 0.16010 0.16066 0.16200 0.18141 0.19672 0.21565 0.21957 0.22028 0.23145 0.23198 0.23502 0.24909 0.25410 0.26270 0.26746 0.27396 0.28293 0.29221 0.30441 0.30537 0.31480 0.31611 0.31776 0.32044 0.32166 0.32314 0.32408 0.32655 0.32753 0.32796 0.33298 0.33777 0.33861 0.33972 0.34071 0.34178 0.34821 0.35140 0.38661 0.40936 0.41026 0.41159 0.41653 0.43562 0.44723 0.45647 0.51734 0.52790 0.71839 0.90480 0.97747 RFO step: Lambda=-1.03770655D-06. 1 2 3 0.00265769 0.00000475 0.00000000 0.00000210 0.00000034 0.00000034 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 R36 R37 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 A61 A62 A63 A64 A65 A66 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 3.29575 3.29483 2.97935 3.30215 2.79742 2.79461 2.42709 2.42049 2.96295 2.81818 1.94112 2.58241 2.57871 2.92537 2.91701 2.95376 2.07913 2.09311 2.09536 2.07615 2.91726 2.09084 2.09324 2.08575 2.08680 2.08642 2.87035 2.09517 2.09129 2.67968 2.67904 2.66510 2.07123 2.07428 2.67632 2.06852 2.07087 1.79881 2.00260 1.76231 1.95259 1.80276 2.10788 2.04857 2.05394 2.18174 2.03446 2.06405 2.09168 2.00342 2.00023 2.04582 1.89960 1.91910 1.84534 1.97136 1.88559 1.93808 2.00088 1.81638 1.91565 1.92338 1.87902 1.92850 1.99768 1.91572 1.80831 1.87402 1.94026 1.92801 2.02070 1.87555 1.86898 1.91356 1.91254 1.86602 1.95509 1.96106 1.90846 1.88351 1.87772 1.87446 1.92936 1.94807 1.87054 1.91671 1.92965 1.86823 2.12747 2.10549 2.05020 2.08392 2.09116 2.10810 2.16587 2.01790 2.09941 2.07099 2.11713 2.09505 2.14955 2.02273 2.11090 0.72159 2.84872 -1.13861 -0.72422 -2.88474 1.10504 3.08699 -0.70857 1.22990 -2.56565 -0.96730 1.52033 -0.88831 -2.99040 1.22865 0.89022 -1.21807 3.00587 -0.69571 -2.86357 1.32620 2.52397 0.35611 -1.73730 -2.82967 1.31468 -0.72557 0.96476 -1.17407 3.06886 0.00178 -3.13775 -0.00082 3.13997 -1.19150 0.85033 2.95477 0.94511 2.98693 -1.19181 3.09586 -1.14550 0.95894 1.18233 -2.96966 -0.85896 -0.94333 1.18787 -2.98462 -3.06471 -0.93351 1.17719 1.06137 -1.08364 -3.08321 3.09281 0.94780 -1.05178 -1.01954 3.11864 1.11906 -1.00707 1.11665 -3.08696 1.11778 -3.04169 -0.96211 -3.12244 -0.99872 1.08085 1.09351 -2.05457 -3.03263 0.10247 -0.97492 2.16018 3.13260 -0.00615 -0.00270 -3.14145 -3.13540 0.00403 -0.00002 3.13941 0.00359 -3.13347 -3.14087 0.00525 -0.00185 3.14059 3.13527 -0.00548 -0.00007 -0.00008 0.00014 -0.00015 -0.00012 -0.00016 0.00036 0.00045 0.00010 -0.00011 0.00001 -0.00002 0.00001 -0.00012 0.00002 0.00005 0.00007 0.00002 0.00005 0.00006 0.00003 0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00002 0.00002 0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00005 -0.00002 0.00001 -0.00002 0.00005 -0.00005 -0.00003 0.00009 -0.00005 0.00003 0.00003 0.00002 -0.00008 0.00006 0.00006 -0.00003 0.00000 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00006 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00014 0.00006 0.00004 0.00004 0.00002 -0.00001 -0.00005 0.00004 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00010 0.00003 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00004 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00004 0.00002 0.00004 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00005 0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00036 -0.00035 -0.00014 -0.00026 -0.00026 0.00021 0.00015 0.00038 -0.00027 -0.00007 0.00000 0.00005 0.00012 0.00005 -0.00010 -0.00003 0.00007 0.00009 -0.00004 -0.00006 0.00000 0.00004 0.00003 0.00001 0.00001 -0.00019 0.00005 -0.00003 0.00004 0.00003 0.00005 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00015 0.00021 0.00005 0.00012 0.00015 -0.00036 0.00044 0.00055 -0.00005 0.00015 -0.00010 0.00029 0.00002 0.00027 -0.00002 0.00011 -0.00021 -0.00018 0.00021 0.00018 -0.00011 -0.00026 -0.00005 0.00019 -0.00009 0.00013 0.00009 -0.00007 0.00020 -0.00001 0.00005 -0.00034 0.00017 -0.00013 -0.00010 -0.00003 -0.00007 0.00027 0.00008 -0.00018 0.00002 -0.00009 0.00002 0.00017 0.00008 -0.00020 0.00024 0.00000 0.00007 -0.00026 0.00016 0.00002 -0.00004 0.00002 -0.00002 0.00005 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0.00025 0.00015 -0.00010 0.00008 0.00025 -0.00016 -0.00009 0.00002 0.00018 0.00003 0.00010 0.00013 -0.00049 0.00004 0.00025 0.00017 -0.00034 0.00011 -0.00023 0.00002 -0.00010 -0.00006 -0.00016 0.00007 0.00021 0.00006 -0.00064 0.00062 0.00006 0.00021 -0.00038 0.00014 -0.00011 0.00006 0.00005 -0.00011 0.00002 0.00009 0.00005 0.00006 -0.00010 0.00009 -0.00006 -0.00003 0.00001 0.00000 -0.00001 -0.00200 -0.00203 -0.00275 0.00251 0.00208 0.00232 0.00091 0.00540 0.00066 0.00515 0.00071 0.00520 0.00111 0.00130 0.00111 -0.00212 -0.00244 -0.00255 0.00088 0.00094 0.00082 0.00052 0.00058 0.00047 0.00012 -0.00013 -0.00068 -0.00415 -0.00440 -0.00495 0.00003 -0.00027 -0.00018 -0.00012 -0.00012 -0.00020 -0.00031 -0.00050 -0.00058 -0.00069 0.00013 0.00005 -0.00006 0.00022 0.00048 0.00032 0.00094 0.00120 0.00104 0.00023 0.00049 0.00033 0.00273 0.00228 0.00234 0.00203 0.00158 0.00164 0.00278 0.00233 0.00240 0.00033 0.00029 0.00023 0.00082 0.00079 0.00072 0.00077 0.00074 0.00067 -0.00158 -0.00156 -0.00108 -0.00107 -0.00101 -0.00099 -0.00004 -0.00027 -0.00006 -0.00028 0.00007 0.00039 0.00008 0.00040 -0.00008 -0.00012 0.00015 0.00011 0.00021 0.00014 0.00024 0.00018 3.29538 3.29441 2.97916 3.30106 2.79687 2.79393 2.42775 2.42110 2.96349 2.81731 1.94098 2.58238 2.57876 2.92504 2.91717 2.95390 2.07932 2.09318 2.09554 2.07630 2.91731 2.09087 2.09325 2.08565 2.08670 2.08633 2.87023 2.09525 2.09139 2.67961 2.67904 2.66510 2.07126 2.07429 2.67622 2.06846 2.07089 1.79897 2.00300 1.76187 1.95229 1.80356 2.10739 2.04949 2.05498 2.18163 2.03439 2.06426 2.09301 2.00380 2.00123 2.04573 1.89890 1.91899 1.84532 1.97175 1.88584 1.93823 2.00077 1.81646 1.91590 1.92322 1.87893 1.92853 1.99786 1.91576 1.80840 1.87415 1.93978 1.92805 2.02096 1.87572 1.86864 1.91367 1.91232 1.86603 1.95499 1.96100 1.90830 1.88357 1.87793 1.87453 1.92872 1.94869 1.87059 1.91692 1.92927 1.86837 2.12736 2.10556 2.05025 2.08382 2.09118 2.10819 2.16592 2.01796 2.09930 2.07108 2.11708 2.09502 2.14956 2.02273 2.11089 0.71960 2.84669 -1.14136 -0.72172 -2.88266 1.10735 3.08790 -0.70317 1.23057 -2.56050 -0.96659 1.52553 -0.88720 -2.98910 1.22976 0.88810 -1.22051 3.00331 -0.69483 -2.86263 1.32702 2.52449 0.35669 -1.73684 -2.82956 1.31455 -0.72625 0.96061 -1.17847 3.06391 0.00181 -3.13802 -0.00100 3.13984 -1.19161 0.85014 2.95446 0.94461 2.98636 -1.19250 3.09599 -1.14545 0.95888 1.18256 -2.96918 -0.85864 -0.94239 1.18906 -2.98358 -3.06448 -0.93302 1.17752 1.06410 -1.08136 -3.08087 3.09484 0.94938 -1.05013 -1.01676 3.12097 1.12145 -1.00674 1.11694 -3.08673 1.11860 -3.04090 -0.96139 -3.12167 -0.99799 1.08153 1.09193 -2.05614 -3.03371 0.10141 -0.97593 2.15919 3.13255 -0.00642 -0.00276 3.14145 -3.13533 0.00442 0.00006 3.13981 0.00351 -3.13358 -3.14072 0.00537 -0.00164 3.14074 3.13551 -0.00530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000455 0.000056 0.009063 0.002656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.696343e-06 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 R36 R37 1 1 1 1 2 3 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 2 3 4 8 11 12 7 7 10 15 30 18 20 11 12 13 21 22 23 24 14 25 26 27 28 29 16 31 32 17 18 19 33 34 20 35 36 1.744 1.7435 1.5766 1.7474 1.4803 1.4788 1.2844 1.2809 1.5679 1.4913 1.0272 1.3666 1.3646 1.548 1.5436 1.5631 1.1002 1.1076 1.1088 1.0987 1.5437 1.1064 1.1077 1.1037 1.1043 1.1041 1.5189 1.1087 1.1067 1.418 1.4177 1.4103 1.096 1.0977 1.4162 1.0946 1.0959 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 5 5 6 1 1 15 18 7 7 7 11 11 12 2 2 2 10 10 21 3 3 3 10 10 23 10 10 10 14 14 25 13 13 13 27 27 28 8 8 8 16 16 31 15 15 17 16 16 19 9 9 16 17 17 20 9 9 19 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 8 4 8 8 11 12 6 10 10 15 30 30 20 11 12 13 12 13 13 10 21 22 21 22 22 10 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 16 31 32 31 32 32 17 18 18 19 33 33 16 34 34 20 35 35 19 36 36 103.0643 114.7404 100.973 111.8754 103.2907 120.7725 117.3744 117.6823 125.0045 116.5661 118.2614 119.8442 114.7875 114.605 117.217 108.8389 109.9561 105.7302 112.9508 108.0363 111.0435 114.6417 104.0709 109.7585 110.2016 107.6598 110.4951 114.4586 109.7627 103.6085 107.3732 111.1688 110.467 115.7778 107.461 107.0846 109.639 109.5807 106.915 112.0184 112.3604 109.3465 107.9169 107.5854 107.3987 110.544 111.6161 107.1739 109.8194 110.5609 107.0415 121.8951 120.6359 117.4681 119.3999 119.8147 120.7852 124.0955 115.6174 120.2871 118.6592 121.3028 120.0374 123.16 115.8941 120.9458 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 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 3 4 8 2 4 8 2 2 3 3 4 4 1 1 1 1 1 1 5 5 5 6 6 6 1 1 1 30 30 30 20 20 18 18 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 10 10 10 25 25 25 26 26 26 8 8 31 31 32 32 15 15 18 18 15 15 17 17 16 16 33 33 17 17 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 2 2 2 3 3 3 8 8 8 8 8 8 11 11 11 12 12 12 10 10 10 10 10 10 15 15 15 15 15 15 18 18 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 12 12 12 15 30 15 30 15 30 10 21 22 10 23 24 11 12 13 11 12 13 16 31 32 16 31 32 16 34 19 36 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 14 25 26 14 25 26 14 25 26 27 28 29 27 28 29 27 28 29 17 18 17 18 17 18 19 33 19 33 9 34 9 34 20 35 20 35 9 36 9 41.3443 163.2198 -65.2378 -41.495 -165.2837 63.314 176.8713 -40.5979 70.4682 -147.0009 -55.4224 87.1085 -50.8964 -171.3373 70.3964 51.0058 -69.7903 172.2234 -39.8611 -164.0704 75.9859 144.6128 20.4035 -99.5402 -162.1283 75.3258 -41.5724 55.2766 -67.2692 175.8326 0.1018 -179.7796 -0.0469 179.9068 -68.2677 48.7204 169.296 54.1507 171.1387 -68.2857 177.3796 -65.6324 54.9433 67.7426 -170.1489 -49.2148 -54.0487 68.0598 -171.0061 -175.5949 -53.4864 67.4477 60.8121 -62.0878 -176.6552 177.2048 54.3049 -60.2625 -58.4155 178.6847 64.1173 -57.7006 63.9794 -176.8696 64.0441 -174.2759 -55.1249 -178.9027 -57.2227 61.9283 62.6536 -117.7183 -173.7567 5.8714 -55.8589 123.7692 179.4845 -0.3526 -0.1549 180.0081 -179.6453 0.2309 -0.0012 179.875 0.2057 -179.5344 -179.9589 0.301 -0.1058 179.9427 179.6377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 285.10856099999984 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7.209244 10.053152 9.793072 9.289810 4.733039 0.000000 3.193880 2.549263 2.541656 4.542014 2.430886 2.449662 1.567923 3.826629 7.846612 0.000000 2.758124 1.480331 3.034151 4.110596 2.804209 3.642283 2.534232 3.222517 7.365184 1.548039 0.000000 2.760918 3.041037 1.478844 4.082920 3.708743 2.757946 2.548176 3.260155 7.086329 1.543614 2.577354 0.000000 4.627077 3.877249 3.903735 6.058236 3.054661 3.293856 2.496073 4.884228 8.238081 1.563061 2.517528 2.560985 0.000000 5.657416 5.167314 4.523168 7.001775 3.747036 3.300759 3.039200 5.994715 9.112141 2.631547 3.943470 3.112376 1.543748 0.000000 2.805564 4.121730 3.382199 3.519139 6.964931 6.453097 6.112414 1.491315 3.833387 4.957822 4.619118 4.014483 5.923363 6.824550 0.000000 4.098627 5.105664 4.512696 4.993263 7.823504 7.406340 6.981041 2.474063 2.459541 5.621881 5.277897 4.742657 6.250831 7.124294 1.518925 0.000000 4.633684 5.391476 4.659618 5.810212 7.649401 7.204215 6.767047 3.106033 2.840628 5.293519 5.168660 4.449125 5.587730 6.324757 2.567879 1.418027 0.000000 5.204871 6.182783 5.831434 5.877329 9.092421 8.777669 8.315121 3.558960 1.366554 6.958412 6.458989 6.144368 7.566403 8.488192 2.551779 1.417684 2.423873 0.000000 6.001678 6.624336 6.033638 7.179041 8.779266 8.421181 7.942306 4.411445 2.445823 6.418407 6.269514 5.681027 6.459667 7.128829 3.850525 2.441973 1.410308 2.764419 0.000000 6.744866 7.435167 7.026544 7.745749 9.892689 9.614080 9.104024 5.045278 1.364593 7.591006 7.259277 6.866071 7.735062 8.494619 4.303522 2.785664 2.431166 2.331384 1.416246 0.000000 3.647834 2.047886 4.001456 4.814917 2.418465 3.932282 2.678086 4.200680 8.246123 2.187063 1.100231 3.519559 2.797529 4.230272 5.643399 6.270692 6.146193 7.385111 7.163698 8.126347 0.000000 3.075694 2.127630 3.448919 4.553187 3.813417 4.527558 3.479599 2.894281 6.505300 2.159535 1.107627 2.864322 2.669895 4.151226 4.227628 4.598623 4.371315 5.723108 5.352963 6.322029 1.814030 0.000000 3.074936 3.449562 2.127285 4.524811 4.550290 3.816178 3.488891 2.933557 6.168876 2.152755 2.857762 1.108815 2.710124 3.328476 3.517830 3.936431 3.438995 5.344307 4.609860 5.840253 3.870623 2.699442 0.000000 3.644179 4.010200 2.039256 4.766423 3.986125 2.451417 2.716076 4.239741 7.811424 2.194222 3.526836 1.098650 2.879138 2.851491 4.788100 5.490823 5.100414 6.905029 6.273525 7.518150 4.347193 3.881657 1.813404 0.000000 5.179120 4.083024 4.697990 6.550441 2.758557 3.698606 2.698766 5.508673 8.927122 2.169144 2.665573 3.496997 1.106427 2.180702 6.689983 7.022323 6.405556 8.276534 7.219726 8.439733 2.486523 2.904896 3.713743 3.864698 0.000000 4.716096 4.087408 4.146209 6.252029 4.019951 4.248466 3.455692 4.563803 7.392760 2.165052 2.710725 2.798556 1.107693 2.180895 5.509006 5.589368 4.786244 6.847524 5.521599 6.798315 3.140160 2.389477 2.489554 3.278213 1.778858 0.000000 5.916899 5.383059 4.710584 7.107484 3.333318 2.717761 2.704207 6.540199 9.995762 2.905902 4.294341 3.472978 2.208839 1.103733 7.417716 7.890486 7.205648 9.279780 8.101196 9.453993 4.454647 4.747423 3.980924 3.038288 2.574033 3.113632 0.000000 5.587899 5.439284 4.252183 6.914520 4.480163 3.521849 3.528491 5.817932 8.667249 2.958294 4.356930 2.855018 2.213520 1.104285 6.427438 6.681374 5.832218 8.059659 6.632562 8.024189 4.871807 4.468066 2.933409 2.360794 3.114840 2.535885 1.785382 0.000000 6.622852 6.028134 5.568155 8.018544 4.499210 4.324097 3.996639 6.807645 9.565978 3.563529 4.690972 4.123169 2.175190 1.104086 7.625383 7.757725 6.821700 9.073116 7.447494 8.824071 4.847681 4.755215 4.166332 3.900065 2.476763 2.520503 1.781456 1.779774 0.000000 2.369324 2.770700 3.613033 3.389067 5.932535 6.141995 5.416282 1.027194 4.601780 4.236859 3.287268 3.987505 5.177239 6.445669 2.134191 2.719262 3.375135 3.527776 4.493653 4.971483 4.105448 2.790667 3.618711 5.035475 5.642140 4.771943 7.033932 6.395327 7.172059 0.000000 3.199607 4.602336 4.052996 3.427008 7.639664 7.162310 6.850063 2.161363 3.991348 5.821617 5.356651 4.921526 6.900128 7.837606 1.108718 2.162955 3.467730 2.625773 4.602956 4.765825 6.320416 5.042955 4.551428 5.679144 7.615276 6.537101 8.370107 7.461118 8.671587 2.570539 0.000000 2.870716 4.381189 2.894342 3.526138 6.859641 5.994387 5.864138 2.103175 4.495572 4.816428 4.816429 3.606289 5.808977 6.494112 1.106662 2.170837 2.860342 3.299036 4.190670 4.817509 5.894128 4.574969 3.197901 4.176936 6.687550 5.499356 7.020995 5.966870 7.351718 3.000548 1.781326 0.000000 4.248729 4.917105 3.954964 5.568000 6.810642 6.261906 5.869887 3.003302 3.936669 4.401926 4.515480 3.515112 4.625510 5.264543 2.786187 2.181198 1.096045 3.424481 2.184626 3.434617 5.514608 3.802136 2.451996 4.099760 5.515863 3.869918 6.141097 4.740267 5.788462 3.451192 3.847879 2.798957 0.000000 5.312332 6.379916 6.146525 5.702062 9.478382 9.188706 8.743306 3.807702 2.090318 7.486836 6.883967 6.681787 8.255750 9.234348 2.768673 2.187309 3.429127 1.097664 3.861492 3.306335 7.783156 6.245323 6.007608 7.466543 8.932015 7.619089 9.956685 8.834023 9.887517 3.723237 2.378589 3.568554 4.348378 0.000000 6.653775 7.134456 6.490644 7.938917 8.938785 8.574697 8.103265 5.167704 3.422739 6.570295 6.567193 5.905526 6.355861 6.876603 4.751946 3.445015 2.188898 3.858266 1.094611 2.180807 7.407868 5.630808 4.798465 6.394130 7.106380 5.357735 7.905438 6.365043 7.049244 5.270387 5.593203 4.971707 2.540017 4.954806 0.000000 7.817338 8.435942 8.076133 8.833622 10.813181 10.576588 10.046997 6.111747 2.090244 8.511186 8.183062 7.834519 8.525174 9.239006 5.398120 3.880972 3.434553 3.307060 2.191532 1.095855 9.003897 7.200491 6.778966 8.455612 9.195481 7.533911 10.240051 8.770291 9.469298 5.982662 5.827724 5.896584 4.358100 4.174078 2.527707 0.000000 0.5396798 0.1691024 0.1420502 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10611 LenP2D= 33333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.78D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1308.33059244506 -1307.69747596455 0.633116480505 -1306.36025092528 1.337225039270 -1306.36038563077 -0.000134705484 -1305.17577689210 1.184608738663 -1307.05368406490 -1.877907172793 -1293.16885142991 13.884832634989 -1306.56390971218 -13.395058282269 -1308.45249993319 -1.888590221018 -1308.77067742249 -0.318177489301 -1308.94594309325 -0.175265670755 -1308.94850743895 -0.002564345700 -1308.95707240748 -0.008564968530 -1308.95742614496 -0.000353737481 -1308.95825104749 -0.000824902533 -1308.95868064588 -0.000429598385 -1308.95878632530 -0.000105679426 -1308.95880299584 -0.000016670535 -1308.95880574059 -0.000002744749 -1308.95880580692 -0.000000066327 -1308.95880583546 -0.000000028544 -1308.95880583808 -0.000000002618 -1308.95880583864 -0.000000000563 -1308.95880583874 -0.000000000097 -1308.95880583873 0.000000000008 -1308.95880584 25 1.305000936652e+03 -6.679948678244e+03 2.262326425388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.09975520e-01 3.37357570e+00 -2.92479429e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 15 8 8 8 8 8 7 7 7 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 0.022960225 0.078405780 -0.023878329 -0.010317292 -0.012598528 -0.019786241 -0.007363741 -0.002817020 0.024911946 0.016531180 -0.127931751 0.020058566 -0.048707968 -0.020946693 -0.080035899 -0.034684342 -0.004620612 0.091122529 0.067173235 0.017481290 -0.008893319 0.008053040 -0.003625961 -0.001253575 0.010819875 -0.004345674 -0.003138864 0.022463698 0.007376592 -0.006039071 -0.019407529 0.015351374 -0.025114333 -0.016553766 0.021506549 0.022705583 -0.000536170 0.004775615 -0.010313311 -0.006619314 0.006893815 0.007311850 0.002227798 -0.000121432 0.012548451 -0.003987653 -0.009893523 0.002895089 -0.006064747 0.004821418 0.001114691 0.001437810 -0.001264059 -0.000279818 0.003225334 0.008184530 -0.001296940 0.006124083 0.000094739 -0.001770136 0.004866742 0.009168553 0.008628219 -0.002195477 0.003356581 0.004509286 -0.002439809 0.001219207 -0.004421847 0.004011469 0.005398521 -0.011053048 0.001673975 -0.003350544 0.002275891 -0.000759150 -0.003244053 0.001173656 -0.001973302 -0.001200686 0.000047178 0.004113591 -0.000158556 0.003650890 0.000335195 0.003307365 -0.002121979 -0.007537299 -0.000254396 0.005354016 -0.002629377 0.004910317 -0.003146808 -0.000091181 -0.002543421 -0.007297476 -0.003399188 0.001451058 0.001129392 -0.001216055 0.000212386 0.000423781 0.000925813 0.004987229 -0.000206922 -0.000459706 0.000013990 0.000186903 0.127931751 0.022371511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1309.00008146405 -1309.00018570744 -0.000104243392 -1309.00014983628 0.000035871161 -1309.00018644992 -0.000036613640 -1309.00023998810 -0.000053538179 -1309.00023845194 0.000001536158 -1309.00024024659 -0.000001794650 -1309.00024030082 -0.000000054228 -1309.00024051200 -0.000000211174 -1309.00024052516 -0.000000013161 -1309.00024052571 -0.000000000557 -1309.00024052590 -0.000000000183 -1309.00024052584 0.000000000056 -1309.00024053 13 1.303530947937e+03 -6.628891376308e+03 2.237928351738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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0.24857 0.51561 0.22874 0.51321 0.25327 0.51542 0.23629 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 35 36 P O O O O O N N N 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 1.346267 -0.465036 -0.457378 -0.550671 -0.196450 -0.178778 0.111889 -0.742674 0.004457 0.259020 -0.337548 -0.362230 -0.387730 -0.697330 -0.451266 0.449106 -0.291360 -0.490589 -0.179607 -0.323147 0.275796 0.208481 0.202973 0.282698 0.242541 0.209190 0.247712 0.222966 0.231587 0.344909 0.247112 0.251753 0.235885 0.255646 0.233524 0.248281 0.00000 1.25312900e+00 3.24289505e+00 -5.37496680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1851 8.2426 -1.3662 8.9416 -159.0025 -129.1857 -127.5938 -12.6956 4.4854 1.9892 -20.4085 9.4083 11.0002 -12.6956 4.4854 1.9892 7.9540 120.7869 -10.6953 45.5021 67.5956 7.3856 11.2297 14.9965 -7.9511 -2.4418 -8584.1896 -2241.5991 -570.0272 160.7795 64.5567 -25.1552 17.1787 14.7176 -4.0116 -1327.5642 -1378.3715 -452.8144 -31.2764 -5.3810 -16.4849 0 -1309.0002405 6.315E-9 8.783E-5 -15.1732015,6.9948493,8.1783521,-9.4389038,3.3347891,1.4789355 C01 [X(C11H16N3O5P1)] 1.253129 3.242895 -0.5374967 @ -0.000025658 0.000275915 -0.000053789 0.000126924 0.000136367 0.000002690 0.000026714 0.000116251 -0.000097000 0.000012380 -0.000126041 0.000069886 -0.000173926 -0.000064460 -0.000312228 -0.000141541 -0.000084908 0.000426451 0.000230144 0.000089340 -0.000116269 0.000016924 -0.000127701 0.000107847 -0.000013034 -0.000017193 -0.000009113 0.000216756 0.000024135 -0.000089287 -0.000075244 -0.000118564 0.000186962 0.000006099 -0.000222585 -0.000017628 -0.000077081 -0.000022981 -0.000023717 -0.000018436 0.000068543 0.000052678 -0.000059363 -0.000064921 -0.000079992 0.000004798 0.000036657 -0.000056895 -0.000022201 0.000000511 0.000016106 0.000004526 0.000024563 0.000018189 0.000031271 -0.000045073 -0.000013439 -0.000047884 0.000040199 0.000014546 -0.000059914 -0.000000795 -0.000046136 0.000005345 0.000012899 -0.000016616 0.000047058 0.000017243 0.000020772 -0.000038991 0.000016126 0.000041286 0.000008613 0.000016712 -0.000008026 0.000006667 0.000006360 0.000016622 0.000041984 0.000009298 -0.000005167 -0.000012394 0.000000537 -0.000043130 0.000003566 -0.000036330 0.000008608 -0.000033510 0.000059389 -0.000020539 0.000008323 -0.000013103 0.000017542 -0.000005830 0.000026064 0.000034334 0.000000996 -0.000012420 -0.000011903 -0.000004627 0.000000722 -0.000008396 0.000003128 -0.000023021 -0.000005844 0.000007416 0.000002261 0.000000594 285.10856099999984 AuxInfo=1/0/N:14,13,19,17,20,18,15,11,12,16,10,9,8,7,5,6,4,2,3,1/E:(8,9)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,12.2,15.1,16.1,17.1,20.4/rA:36P4OOO1O1O1NNN2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;;s7;s2s10;s3s10;s10;s13;s8;s15;s16;s9s16;s17;s9s19;s11;s11;s12;s12;s13;s13;s14;s14;s14;s8;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000268446 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H16N3O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.10856099999984 0 1 AuxInfo=1/0/N:14,13,19,17,20,18,15,11,12,16,10,9,8,7,5,6,4,2,3,1/E:(8,9)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,12.2,15.1,16.1,17.1,20.4/rA:36P4OOO1O1O1NNN2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;;s7;s2s10;s3s10;s10;s13;s8;s15;s16;s9s16;s17;s9s19;s11;s11;s12;s12;s13;s13;s14;s14;s14;s8;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30185.inp" -scrdir="/scratch/" chk=000268446-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268446 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 31 16 16 16 16 16 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 0 0 0 0 0 2 2 2 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 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| 0.000422 0.000089 0.123856 0.028728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.268899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1778.4318603820 240 556 240 79 79 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 36 36 36 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 0 0 285.10856099999984 AuxInfo=1/0/N:14,13,19,17,20,18,15,11,12,16,10,9,8,7,5,6,4,2,3,1/E:(8,9)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,12.2,15.1,16.1,17.1,20.4/rA:36P4OOO1O1O1NNN2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;;s7;s2s10;s3s10;s10;s13;s8;s15;s16;s9s16;s17;s9s19;s11;s11;s12;s12;s13;s13;s14;s14;s14;s8;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744037 0.000000 1.743550 2.730633 0.000000 1.576605 2.798010 2.752101 0.000000 4.540177 3.365436 4.188599 5.384218 0.000000 4.286363 3.990243 3.146905 5.034738 2.275431 0.000000 3.857132 3.109827 3.118158 4.817890 1.284360 1.280868 0.000000 1.747425 2.693576 2.737571 2.891065 5.681371 5.528469 4.976867 0.000000 6.437090 7.269931 6.968528 7.209244 10.053153 9.793073 9.289810 4.733039 0.000000 3.193880 2.549263 2.541656 4.542014 2.430885 2.449662 1.567923 3.826629 7.846613 0.000000 2.758123 1.480330 3.034151 4.110596 2.804209 3.642283 2.534232 3.222517 7.365185 1.548039 0.000000 2.760918 3.041036 1.478844 4.082920 3.708742 2.757946 2.548176 3.260155 7.086330 1.543614 2.577355 0.000000 4.627077 3.877249 3.903735 6.058235 3.054660 3.293855 2.496072 4.884228 8.238082 1.563061 2.517528 2.560984 0.000000 5.657416 5.167314 4.523168 7.001775 3.747036 3.300759 3.039200 5.994715 9.112141 2.631547 3.943471 3.112376 1.543748 0.000000 2.805564 4.121730 3.382198 3.519138 6.964931 6.453097 6.112413 1.491315 3.833388 4.957823 4.619118 4.014483 5.923363 6.824550 0.000000 4.098627 5.105664 4.512696 4.993263 7.823505 7.406340 6.981041 2.474063 2.459541 5.621882 5.277898 4.742658 6.250832 7.124294 1.518926 0.000000 4.633685 5.391476 4.659618 5.810212 7.649401 7.204216 6.767047 3.106032 2.840628 5.293520 5.168661 4.449126 5.587731 6.324758 2.567879 1.418027 0.000000 5.204871 6.182783 5.831433 5.877328 9.092421 8.777669 8.315121 3.558959 1.366554 6.958412 6.458989 6.144368 7.566403 8.488192 2.551780 1.417684 2.423873 0.000000 6.001678 6.624336 6.033638 7.179041 8.779266 8.421181 7.942306 4.411446 2.445824 6.418407 6.269515 5.681027 6.459667 7.128828 3.850526 2.441973 1.410308 2.764420 0.000000 6.744866 7.435167 7.026544 7.745749 9.892689 9.614081 9.104024 5.045278 1.364594 7.591006 7.259277 6.866071 7.735062 8.494618 4.303523 2.785664 2.431166 2.331385 1.416246 0.000000 3.647834 2.047886 4.001456 4.814916 2.418465 3.932281 2.678085 4.200680 8.246124 2.187062 1.100230 3.519558 2.797528 4.230272 5.643399 6.270693 6.146194 7.385111 7.163698 8.126347 0.000000 3.075695 2.127630 3.448919 4.553187 3.813417 4.527558 3.479599 2.894281 6.505300 2.159535 1.107628 2.864322 2.669895 4.151226 4.227628 4.598623 4.371315 5.723108 5.352963 6.322029 1.814030 0.000000 3.074936 3.449562 2.127285 4.524811 4.550289 3.816178 3.488891 2.933557 6.168877 2.152755 2.857763 1.108815 2.710124 3.328475 3.517830 3.936432 3.438996 5.344308 4.609860 5.840253 3.870622 2.699443 0.000000 3.644179 4.010199 2.039257 4.766424 3.986124 2.451417 2.716076 4.239741 7.811424 2.194222 3.526836 1.098651 2.879138 2.851491 4.788100 5.490824 5.100414 6.905029 6.273525 7.518150 4.347192 3.881657 1.813404 0.000000 5.179120 4.083024 4.697990 6.550441 2.758556 3.698605 2.698765 5.508672 8.927122 2.169143 2.665573 3.496996 1.106427 2.180702 6.689982 7.022323 6.405556 8.276534 7.219725 8.439733 2.486522 2.904895 3.713742 3.864697 0.000000 4.716096 4.087408 4.146208 6.252028 4.019951 4.248466 3.455692 4.563803 7.392761 2.165051 2.710725 2.798556 1.107693 2.180895 5.509006 5.589369 4.786244 6.847524 5.521599 6.798315 3.140159 2.389476 2.489554 3.278212 1.778857 0.000000 5.916899 5.383059 4.710584 7.107484 3.333318 2.717761 2.704208 6.540198 9.995762 2.905901 4.294341 3.472977 2.208839 1.103732 7.417716 7.890486 7.205649 9.279780 8.101195 9.453992 4.454647 4.747423 3.980923 3.038287 2.574034 3.113631 0.000000 5.587899 5.439284 4.252182 6.914519 4.480163 3.521849 3.528491 5.817932 8.667250 2.958293 4.356930 2.855018 2.213520 1.104284 6.427438 6.681374 5.832218 8.059659 6.632561 8.024188 4.871806 4.468066 2.933408 2.360794 3.114840 2.535885 1.785381 0.000000 6.622852 6.028133 5.568155 8.018543 4.499210 4.324097 3.996639 6.807645 9.565978 3.563529 4.690972 4.123169 2.175190 1.104086 7.625383 7.757725 6.821700 9.073116 7.447493 8.824071 4.847680 4.755214 4.166331 3.900065 2.476763 2.520503 1.781456 1.779774 0.000000 2.369324 2.770701 3.613033 3.389066 5.932535 6.141995 5.416282 1.027194 4.601780 4.236859 3.287269 3.987505 5.177240 6.445669 2.134190 2.719261 3.375135 3.527776 4.493653 4.971483 4.105449 2.790667 3.618711 5.035475 5.642140 4.771943 7.033932 6.395327 7.172059 0.000000 3.199608 4.602337 4.052995 3.427008 7.639664 7.162310 6.850063 2.161363 3.991348 5.821617 5.356651 4.921526 6.900128 7.837606 1.108718 2.162955 3.467730 2.625773 4.602957 4.765825 6.320416 5.042955 4.551428 5.679144 7.615276 6.537101 8.370107 7.461118 8.671587 2.570539 0.000000 2.870716 4.381188 2.894341 3.526138 6.859641 5.994387 5.864138 2.103174 4.495572 4.816428 4.816429 3.606289 5.808977 6.494111 1.106661 2.170837 2.860342 3.299036 4.190670 4.817509 5.894127 4.574969 3.197901 4.176936 6.687549 5.499355 7.020994 5.966870 7.351718 3.000547 1.781325 0.000000 4.248729 4.917106 3.954963 5.568000 6.810642 6.261906 5.869887 3.003302 3.936669 4.401926 4.515481 3.515112 4.625511 5.264543 2.786187 2.181198 1.096046 3.424482 2.184625 3.434617 5.514609 3.802136 2.451997 4.099760 5.515863 3.869918 6.141097 4.740267 5.788461 3.451193 3.847879 2.798956 0.000000 5.312333 6.379917 6.146525 5.702062 9.478382 9.188707 8.743306 3.807702 2.090317 7.486837 6.883967 6.681788 8.255750 9.234348 2.768674 2.187309 3.429127 1.097664 3.861493 3.306336 7.783156 6.245323 6.007609 7.466544 8.932015 7.619089 9.956685 8.834024 9.887517 3.723237 2.378589 3.568554 4.348379 0.000000 6.653776 7.134456 6.490644 7.938918 8.938785 8.574697 8.103266 5.167705 3.422739 6.570295 6.567194 5.905527 6.355862 6.876603 4.751947 3.445015 2.188899 3.858267 1.094611 2.180807 7.407868 5.630808 4.798466 6.394131 7.106380 5.357736 7.905438 6.365044 7.049244 5.270387 5.593204 4.971708 2.540017 4.954807 0.000000 7.817338 8.435942 8.076133 8.833623 10.813181 10.576588 10.046997 6.111747 2.090245 8.511186 8.183063 7.834520 8.525175 9.239007 5.398121 3.880973 3.434553 3.307061 2.191533 1.095855 9.003898 7.200491 6.778967 8.455612 9.195481 7.533911 10.240051 8.770291 9.469298 5.982662 5.827725 5.896584 4.358100 4.174079 2.527707 0.000000 C11H16N3O5P 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 0 0 285.10856099999984 AuxInfo=1/0/N:14,13,19,17,20,18,15,11,12,16,10,9,8,7,5,6,4,2,3,1/E:(8,9)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,12.2,15.1,16.1,17.1,20.4/rA:36P4OOO1O1O1NNN2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;;s7;s2s10;s3s10;s10;s13;s8;s15;s16;s9s16;s17;s9s19;s11;s11;s12;s12;s13;s13;s14;s14;s14;s8;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5396798 0.1691024 0.1420502 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= 12246 NPrTT= 61892 LenC2= 10611 LenP2D= 33333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.78D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1308.33984266960 -1307.50244896872 0.837393700880 -1306.18529429292 1.317154675801 -1308.69995872050 -2.514664427581 -1308.97173831195 -0.271779591444 -1308.89515649001 0.076581821939 -1308.95669866148 -0.061542171474 -1308.99490053780 -0.038201876319 -1308.99954587455 -0.004645336744 -1309.00017384959 -0.000627975046 -1309.00018560960 -0.000011760005 -1309.00018943141 -0.000003821811 -1309.00024662058 -0.000057189172 -1309.00024311550 0.000003505081 -1309.00024722469 -0.000004109186 -1309.00024702601 0.000000198674 -1309.00024735082 -0.000000324809 -1309.00024740886 -0.000000058040 -1309.00024741358 -0.000000004717 -1309.00024741376 -0.000000000178 -1309.00024741375 0.000000000003 -1309.00024741 21 1.303530936088e+03 -6.628891496357e+03 2.237928452474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207048. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 2.92D+02 8.64D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 5.10D+02 6.19D+00. 108 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 8.19D-01 1.26D-01. 108 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 4.38D-04 2.35D-03. 86 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 6.93D-08 2.56D-05. 10 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 4.91D-12 3.31D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.54D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 531 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.832 -5.684 185.988 -7.330 3.550 127.173 332.608 -15.856 356.444 -13.508 11.276 296.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2986.900S Thu Mar 1 12:37:12 2018 -76.52574 -18.82170 -18.82036 -18.81492 -18.81241 -18.76112 -14.22185 -14.04285 -14.01909 -10.00688 -9.99494 -9.99380 -9.96994 -9.95712 -9.95702 -9.95145 -9.95046 -9.94792 -9.94040 -9.91975 -6.49547 -4.71246 -4.71142 -4.71075 -1.13000 -0.99720 -0.97737 -0.95117 -0.90395 -0.88537 -0.85544 -0.81006 -0.76073 -0.72526 -0.71045 -0.66655 -0.66575 -0.65162 -0.61111 -0.59440 -0.57718 -0.57296 -0.52780 -0.51257 -0.49754 -0.49499 -0.48717 -0.47121 -0.46271 -0.46155 -0.44671 -0.44260 -0.43160 -0.42958 -0.42332 -0.41584 -0.40129 -0.39818 -0.39361 -0.38082 -0.37770 -0.37072 -0.36446 -0.35808 -0.34621 -0.34393 -0.32909 -0.30189 -0.29114 -0.28567 -0.28084 -0.27311 -0.27004 -0.26569 -0.26318 -0.25987 -0.25592 -0.23584 -0.21944 -0.14152 -0.08760 -0.07673 -0.05858 -0.02877 0.00645 0.01872 0.03444 0.04503 0.04934 0.05260 0.05604 0.07618 0.08262 0.09026 0.09556 0.09780 0.10197 0.11131 0.11475 0.12333 0.12723 0.13019 0.13469 0.13644 0.14196 0.14947 0.15281 0.15517 0.16595 0.17270 0.17440 0.17997 0.19269 0.19466 0.21001 0.22022 0.23721 0.24153 0.24409 0.24852 0.25575 0.27086 0.27345 0.28611 0.29470 0.29923 0.30991 0.31381 0.31825 0.32441 0.32569 0.33081 0.33798 0.34610 0.34903 0.35195 0.36218 0.37017 0.37964 0.38422 0.38665 0.40053 0.41033 0.41205 0.43074 0.44471 0.44738 0.46260 0.47205 0.49525 0.51268 0.52355 0.53121 0.53729 0.55135 0.56821 0.57772 0.59756 0.60404 0.61437 0.61574 0.61978 0.63717 0.64366 0.66086 0.68353 0.69174 0.71705 0.72423 0.73193 0.73828 0.75532 0.76842 0.80036 0.81692 0.82719 0.83667 0.83805 0.85149 0.87158 0.88349 0.89565 0.89751 0.91475 0.94578 0.96191 0.96780 0.97094 0.98651 1.00743 1.01876 1.02923 1.04683 1.05439 1.07992 1.08631 1.09838 1.11180 1.12394 1.14666 1.16671 1.18688 1.21596 1.22365 1.25627 1.30934 1.34951 1.36248 1.39371 1.40972 1.46341 1.56730 1.59417 1.61547 1.71318 1.74295 4.61310 4.67310 4.73365 6.25335 22.30506 22.41508 22.47355 22.54910 22.55674 22.55776 22.57891 22.60703 22.61736 22.63025 22.70217 31.27523 31.43148 31.49322 41.44041 41.44828 41.48984 41.52788 41.53206 166.61385 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 35 36 P O O O O O N N N 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 1.346234 -0.465023 -0.457362 -0.550666 -0.196450 -0.178767 0.111879 -0.742662 0.004430 0.259017 -0.337575 -0.362246 -0.387720 -0.697336 -0.451292 0.449122 -0.291400 -0.490571 -0.179624 -0.323117 0.275792 0.208494 0.202978 0.282706 0.242539 0.209194 0.247717 0.222970 0.231589 0.344914 0.247119 0.251762 0.235907 0.255644 0.233522 0.248283 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 P O O O O O N N N C C C C C C C C C C C 1.346234 -0.465023 -0.457362 -0.550666 -0.196450 -0.178767 0.111879 -0.397748 0.004430 0.259017 0.146712 0.123438 0.064012 0.004941 0.047589 0.449122 -0.055493 -0.234927 0.053898 -0.074834 0.00000 -1.17526879e+00 3.26732977e+00 5.64426430e-01 2.07832441e+02 -5.68381964e+00 1.85987989e+02 -7.33037890e+00 3.54953341e+00 1.27172517e+02 -11.5588 -4.5290 -3.3590 -0.0017 -0.0017 0.0010 6.2838 19.6269 28.0612 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.4373 19.4173 27.9117 46.3569 56.4053 59.0427 68.6710 102.7963 137.6436 146.8947 166.2297 197.8395 217.6552 242.3238 249.7697 271.9856 290.2729 303.6728 344.1092 356.9538 362.9446 385.8344 394.7975 401.6683 430.8940 476.1548 505.7689 521.6226 545.1077 553.5139 583.3924 613.3279 635.2310 663.3124 680.5694 721.2214 763.3509 773.9319 792.4825 796.0651 836.7510 858.9586 900.8656 923.7236 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