Gaussian 09 GINC-KIMIK2154 CBGUSER 000151595 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:18,16,17,12,15,13,14,10,11,6,19,20,8,5,7,9,3,4,1,2/E:(2,3)(6,7)(11,12)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.3,14.3,15.3,17.2,18.2,19.1,20.1/rA:32O1O1N2N2C3CC3C3CC3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s4s7;s5;s7;s10;s8;s8;s11s12;s13;s14;s16s17;s1s3;s2s4;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22633.inp" -scrdir="/scratch/" chk=000151595.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000151595 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 9 19 9 20 6 7 10 8 21 22 9 11 13 14 23 12 24 15 25 15 26 16 27 17 28 29 18 30 18 31 32 1.1761 1.1762 1.4941 1.1743 1.4942 1.1744 1.5154 1.3838 1.3845 1.4915 1.0956 1.1 1.4934 1.395 1.3949 1.395 1.0991 1.395 1.0862 1.3949 1.0864 1.3948 1.086 1.3948 1.0838 1.3948 1.0867 1.0861 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 7 5 5 5 8 8 21 5 5 9 6 6 13 3 3 3 4 4 7 5 5 12 7 7 15 10 10 15 8 8 16 8 8 17 11 11 12 13 13 18 14 14 18 16 16 17 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 7 10 10 8 21 22 21 22 22 9 11 11 13 14 14 4 7 23 7 23 23 12 24 24 15 25 25 15 26 26 16 27 27 17 28 28 12 29 29 18 30 30 18 31 31 17 32 32 115.6174 116.1114 120.1998 118.238 121.5622 113.9307 110.9399 108.6431 111.9713 107.4633 103.218 121.7358 119.2222 119.042 119.9997 120.0062 119.9941 108.6515 111.5912 107.5926 110.7071 109.3251 108.9009 119.2089 121.6438 119.1433 120.0054 121.9174 118.0684 120.0029 120.0006 119.9962 120.0045 122.5669 117.4137 119.997 120.8177 119.1853 119.9984 120.0233 119.9776 119.9996 120.0359 119.9636 120.0008 120.0081 119.9911 120.004 119.9936 120.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 1 2 1 2 19 20 19 20 3 4 3 4 2 1 2 1 -1 -1 -2 -2 180.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1464 180.1288 179.9131 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 19 19 19 20 20 20 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 21 21 22 22 5 5 5 11 11 11 5 5 9 9 6 6 14 14 6 6 13 13 5 5 24 24 7 7 25 25 10 10 26 26 8 8 27 27 8 8 28 28 13 13 30 30 14 14 31 31 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 7 23 3 7 23 8 21 22 8 21 22 9 11 9 11 12 24 12 24 13 14 13 14 13 14 3 4 23 3 4 23 15 25 15 25 16 27 16 27 17 28 17 28 15 26 15 26 12 29 12 29 11 29 11 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -117.0884 120.5722 1.169 88.107 -149.019 -29.0492 90.0463 -37.4053 -150.2034 -90.0006 142.5478 29.7497 -0.0429 179.9543 -179.9944 0.0028 -179.9567 -0.6847 -0.0043 179.2677 44.9978 -135.0242 171.9151 -8.1069 -75.4164 104.5617 -150.6907 88.1582 -32.0652 29.312 -91.839 147.9376 0.001 -178.897 179.9984 1.1003 179.992 1.4357 0.014 -178.5423 -179.9882 -0.0041 -0.0102 179.974 0.0019 179.7893 -179.2885 0.499 -0.0034 -179.7199 178.9366 -0.78 0.0019 179.7186 -179.7856 -0.0689 -0.0131 -179.6746 178.6163 -1.0452 0.0055 179.9875 -179.9789 0.0031 0.0085 -179.9146 179.6702 -0.2528 -0.0047 179.9184 -179.9866 -0.0636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9475 LenP2D= 31236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.47D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00108 0.00397 0.00544 0.00720 0.01635 0.01653 0.02000 0.02110 0.02124 0.02145 0.02156 0.02157 0.02158 0.02158 0.02159 0.02160 0.02162 0.02169 0.02184 0.02210 0.02245 0.02535 0.03818 0.05096 0.05351 0.06483 0.07258 0.07699 0.08550 0.09253 0.10281 0.10570 0.12940 0.13766 0.15742 0.15855 0.15962 0.15994 0.16000 0.16000 0.16003 0.16004 0.16008 0.16526 0.20715 0.21963 0.22000 0.22007 0.22295 0.22686 0.23289 0.23555 0.24563 0.25708 0.26630 0.30652 0.31457 0.32181 0.33353 0.33832 0.34159 0.34173 0.35174 0.35245 0.35263 0.35267 0.35268 0.35269 0.35275 0.35459 0.35596 0.36276 0.39486 0.42171 0.42534 0.42749 0.45112 0.46418 0.46454 0.46475 0.46493 0.46524 0.47352 0.48819 0.54157 1.02065 1.15781 1.16697 1.17974 RFO step: Lambda=-2.88751697D-08. 1 2 3 0.00081452 0.00000189 0.00000000 0.00000087 0.00000000 0.00000000 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 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 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 2.29865 2.30211 2.74741 2.31248 2.77189 2.31403 2.88914 2.69713 2.67795 2.89424 2.09164 2.09263 2.90160 2.66774 2.68276 2.68142 2.09661 2.66890 2.07240 2.66748 2.06752 2.66647 2.07018 2.66929 2.07217 2.67239 2.07481 2.06946 2.67409 2.07100 2.67125 2.07049 2.07029 2.50554 2.51305 2.15149 2.07099 2.06051 2.02367 1.91686 1.88006 1.89804 1.89062 1.84625 2.09735 2.09646 2.08938 2.11026 2.10230 2.07007 1.92785 1.93303 1.88752 1.93192 1.88281 1.89923 2.12543 2.07137 2.08639 2.11201 2.07056 2.10060 2.08702 2.09477 2.10139 2.10626 2.08384 2.09307 2.10890 2.08708 2.08717 2.08494 2.09530 2.10294 2.09907 2.09094 2.09317 2.09601 2.09029 2.09689 2.08606 2.09859 2.09853 3.25675 3.19582 3.20587 2.98846 -0.91477 -3.06153 1.14198 1.77340 -2.36239 -0.28624 1.04579 -1.11392 -3.11677 -2.11772 2.00576 0.00291 -0.02184 3.11997 3.14154 0.00017 -3.11831 0.02188 0.00252 -3.14048 0.77182 -2.40605 2.94128 -0.23658 -1.34317 1.76216 -2.92721 1.21158 -0.85461 0.21416 -1.93023 2.28677 -0.00219 3.13209 3.13962 -0.00929 3.10697 -0.04151 0.00099 3.13570 -3.10611 0.02523 0.00003 3.13138 -0.00319 3.14090 3.13983 0.00072 0.00154 -3.14112 -3.13261 0.00791 0.00111 -3.13941 3.14021 -0.00031 -0.00065 3.14134 -3.13532 0.00667 -0.00140 -3.14061 -3.13275 0.01123 -0.00072 3.14028 3.14048 -0.00171 0.00174 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0.00001 0.00000 0.00003 0.00005 -0.00013 -0.00026 0.00036 0.00033 0.00038 0.00084 0.00084 0.00086 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00010 0.00005 -0.00014 0.00001 -0.00006 -0.00006 -0.00001 -0.00002 -0.00026 -0.00027 -0.00025 -0.00026 -0.00026 -0.00027 -0.00025 -0.00023 -0.00030 -0.00040 -0.00038 -0.00045 0.00000 0.00002 0.00015 0.00017 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00004 -0.00005 0.00006 0.00008 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00046 -0.00041 -0.00006 0.00005 0.00001 -0.00015 0.00004 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0.00003 -0.00003 -0.00005 -0.00006 0.00011 0.00014 -0.00002 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00054 -0.00084 -0.00005 0.00004 0.00001 -0.00017 0.00005 0.00005 -0.00001 0.00003 0.00008 -0.00003 -0.00002 0.00005 0.00004 -0.00002 -0.00002 0.00004 0.00005 -0.00005 -0.00005 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00044 0.00013 0.00008 -0.00036 -0.00036 -0.00033 -0.00359 -0.00353 -0.00358 0.00025 0.00035 0.00021 0.00042 0.00053 0.00038 0.00007 0.00027 -0.00011 0.00009 -0.00026 -0.00027 -0.00009 -0.00010 -0.00027 -0.00022 -0.00034 -0.00029 -0.00024 -0.00019 -0.00056 -0.00061 -0.00060 -0.00076 -0.00081 -0.00080 -0.00003 0.00008 0.00017 0.00028 0.00004 0.00007 -0.00001 0.00002 -0.00007 -0.00008 -0.00001 -0.00003 0.00004 0.00006 0.00004 0.00006 -0.00002 0.00000 -0.00014 -0.00011 0.00002 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00002 0.00003 0.00003 0.00004 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 2.29868 2.30208 2.74736 2.31241 2.77199 2.31417 2.88911 2.69714 2.67794 2.89428 2.09161 2.09262 2.90157 2.66773 2.68275 2.68143 2.09664 2.66890 2.07240 2.66749 2.06751 2.66646 2.07018 2.66930 2.07216 2.67238 2.07481 2.06946 2.67407 2.07100 2.67126 2.07048 2.07029 2.50609 2.51221 2.15144 2.07103 2.06052 2.02350 1.91691 1.88011 1.89803 1.89066 1.84633 2.09732 2.09643 2.08944 2.11030 2.10228 2.07006 1.92789 1.93307 1.88747 1.93187 1.88284 1.89921 2.12544 2.07135 2.08640 2.11202 2.07055 2.10059 2.08701 2.09478 2.10140 2.10626 2.08385 2.09305 2.10891 2.08707 2.08716 2.08495 2.09529 2.10295 2.09908 2.09092 2.09318 2.09600 2.09028 2.09689 2.08605 2.09860 2.09853 3.25679 3.19626 3.20600 2.98854 -0.91513 -3.06189 1.14165 1.76981 -2.36592 -0.28981 1.04604 -1.11356 -3.11656 -2.11729 2.00629 0.00329 -0.02177 3.12023 3.14143 0.00026 -3.11857 0.02161 0.00243 -3.14058 0.77154 -2.40627 2.94094 -0.23687 -1.34341 1.76197 -2.92777 1.21097 -0.85521 0.21341 -1.93104 2.28597 -0.00222 3.13217 3.13979 -0.00901 3.10701 -0.04144 0.00098 3.13572 -3.10618 0.02515 0.00002 3.13135 -0.00315 3.14095 3.13987 0.00078 0.00152 -3.14112 -3.13275 0.00779 0.00113 -3.13941 3.14021 -0.00033 -0.00062 3.14136 -3.13532 0.00666 -0.00138 -3.14058 -3.13272 0.01128 -0.00075 3.14025 3.14045 -0.00174 0.00174 -3.13926 3.14093 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.004863 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.316728e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 9 19 9 20 6 7 10 8 21 22 9 11 13 14 23 12 24 15 25 15 26 16 27 17 28 29 18 30 18 31 32 1.2164 1.2182 1.4539 1.2237 1.4668 1.2245 1.5289 1.4273 1.4171 1.5316 1.1069 1.1074 1.5355 1.4117 1.4197 1.4189 1.1095 1.4123 1.0967 1.4116 1.0941 1.411 1.0955 1.4125 1.0965 1.4142 1.0979 1.0951 1.4151 1.0959 1.4136 1.0957 1.0956 -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 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 9 9 6 6 7 5 5 5 8 8 21 5 5 9 6 6 13 3 3 3 4 4 7 5 5 12 7 7 15 10 10 15 8 8 16 8 8 17 11 11 12 13 13 18 14 14 18 16 16 17 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 7 10 10 8 21 22 21 22 22 9 11 11 13 14 14 4 7 23 7 23 23 12 24 24 15 25 25 15 26 26 16 27 27 17 28 28 12 29 29 18 30 30 18 31 31 17 32 32 143.5571 143.9871 123.2711 118.659 118.0585 115.9476 109.8281 107.7196 108.7498 108.3248 105.7825 120.1691 120.1181 119.7128 120.909 120.4528 118.6064 110.4574 110.7542 108.1467 110.6907 107.8772 108.8179 121.7782 118.6806 119.5411 121.009 118.6341 120.3556 119.5775 120.0217 120.4007 120.6797 119.3951 119.924 120.831 119.5807 119.5858 119.4584 120.0517 120.4899 120.2679 119.8023 119.9298 120.0923 119.7646 120.1429 119.5226 120.2405 120.2369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 1 2 1 19 20 19 3 4 3 2 1 2 -1 -1 -2 186.5983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.1068 183.6828 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 19 19 19 20 20 20 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 21 21 22 22 5 5 5 11 11 11 5 5 9 9 6 6 14 14 6 6 13 13 5 5 24 24 7 7 25 25 10 10 26 26 8 8 27 27 8 8 28 28 13 13 30 30 14 14 31 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 7 23 3 7 23 8 21 22 8 21 22 9 11 9 11 12 24 12 24 13 14 13 14 13 14 3 4 23 3 4 23 15 25 15 25 16 27 16 27 17 28 17 28 15 26 15 26 12 29 12 29 11 29 11 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 -52.4126 -175.4125 65.4307 101.6084 -135.3548 -16.4003 59.9195 -63.8227 -178.5776 -121.3363 114.9215 0.1666 -1.2514 178.7609 179.9973 0.0096 -178.6659 1.2535 0.1443 -179.9362 44.2218 -137.8563 168.523 -13.5551 -76.9578 100.9641 -167.717 69.4183 -48.9656 12.2707 -110.594 131.0221 -0.1254 179.4556 179.8869 -0.5321 178.0163 -2.3783 0.0568 179.6622 -177.9672 1.4457 0.0019 179.4148 -0.1825 179.9601 179.8987 0.0413 0.0883 -179.9731 -179.4855 0.4531 0.0637 -179.8747 179.9205 -0.0178 -0.0374 179.9853 -179.6408 0.3819 -0.0803 -179.9435 -179.4932 0.6436 -0.0412 179.9247 179.936 -0.0981 0.0994 -179.8665 179.9621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:18,16,17,12,15,13,14,10,11,6,19,20,8,5,7,9,3,4,1,2/E:(2,3)(6,7)(11,12)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.3,14.3,15.3,17.2,18.2,19.1,20.1/rA:32O1O1N2N2C3CC3C3CC3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s4s7;s5;s7;s10;s8;s8;s11s12;s13;s14;s16s17;s1s3;s2s4;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.703025 0.000000 2.350384 3.913174 0.000000 4.262258 2.350600 2.427483 0.000000 5.249822 5.097592 3.720945 3.285328 0.000000 5.406771 4.638946 4.310381 3.491971 1.515434 0.000000 4.334271 4.562404 2.470780 2.457849 1.383790 2.514182 0.000000 5.110953 5.243623 4.664967 4.439128 2.520829 1.491452 3.350224 0.000000 3.286573 3.295269 1.494060 1.494180 2.513833 2.931905 1.493448 3.556562 0.000000 6.398918 6.419870 4.838938 4.507096 1.384471 2.489708 2.416030 3.324048 3.791693 0.000000 4.838830 5.573998 2.804161 3.291595 2.396994 3.791986 1.394966 4.579546 2.489780 2.789730 0.000000 6.750797 7.174118 5.017265 5.010689 2.397461 3.775872 2.789807 4.560486 4.283117 1.395016 2.415867 0.000000 5.629553 6.545508 5.314277 5.506617 2.978560 2.500157 3.884994 1.394948 4.412440 3.290974 4.838769 4.376263 0.000000 4.859908 4.869501 4.922981 4.700059 3.688703 2.500265 4.232672 1.394978 3.949053 4.666703 5.538339 5.876744 2.416075 0.000000 6.066944 6.811432 4.171037 4.513065 2.768074 4.283364 2.416128 5.075341 3.775774 2.416054 1.394863 1.394762 5.044084 6.243650 0.000000 5.895406 7.376000 6.098445 6.581854 4.317240 3.781885 5.064637 2.416037 5.406730 4.619312 5.962532 5.589269 1.394788 2.789801 6.192428 0.000000 5.165612 5.939272 5.760732 5.923628 4.834583 3.781946 5.336021 2.416010 5.035743 5.682010 6.543052 6.828173 2.789681 1.394832 7.203225 2.415968 0.000000 5.679131 7.114889 6.297922 6.760502 5.088114 4.281179 5.686867 2.789727 5.672525 5.662576 6.726859 6.706371 2.415814 2.415992 7.181060 1.394760 1.394903 0.000000 1.176125 4.162252 1.174261 3.261754 4.394070 4.744305 3.324826 4.748215 2.264549 5.548294 3.774961 5.829094 5.345177 4.746764 5.070727 5.880395 5.342354 5.879173 0.000000 4.329784 1.176210 3.035093 1.174392 4.122716 3.932606 3.469393 4.712198 2.270764 5.419372 4.422593 6.073850 5.931465 4.637486 5.655693 6.888973 5.812312 6.838038 3.548011 0.000000 5.211449 3.623940 4.079386 2.793487 2.164154 1.095579 2.703522 2.155787 2.625386 3.328686 4.061624 4.502027 3.417012 2.610758 4.793368 4.568542 4.001482 4.799934 4.527987 3.013374 0.000000 6.503700 5.308750 5.346168 4.262570 2.138291 1.099992 3.354082 2.102160 3.926271 2.593770 4.499417 3.965276 2.875335 3.089325 4.741471 4.152092 4.303019 4.729007 5.834211 4.667512 1.720871 0.000000 3.040102 3.175525 2.105438 2.127794 2.652345 2.539350 2.121749 2.802034 1.099093 4.010718 3.331976 4.762955 3.788647 2.938730 4.493773 4.651736 3.990168 4.735263 2.334087 2.432081 2.203536 3.604698 0.000000 7.222351 7.036079 5.811325 5.317656 2.162079 2.702716 3.406033 3.395005 4.674538 1.086224 3.875819 2.145190 3.204162 4.765074 3.394498 4.492805 5.711735 5.600273 6.447197 6.123434 3.643079 2.395531 4.728054 0.000000 4.600323 5.626384 2.492942 3.394278 3.395727 4.685371 2.174508 5.413885 2.721557 3.875535 1.086351 3.386863 5.723512 6.222547 2.133491 6.753660 7.181497 7.417528 3.507672 4.494081 4.798715 5.464849 3.691594 4.961404 0.000000 7.760667 8.221783 6.067103 6.060399 3.383655 4.642821 3.875822 5.361319 5.369116 2.154193 3.400014 1.086019 4.995716 6.725098 2.153917 6.135982 7.610478 7.357342 6.864587 7.124998 5.433035 4.655156 5.829016 2.467049 4.278382 0.000000 6.182802 7.114306 5.569913 5.767052 2.780734 2.750330 3.806862 2.179018 4.673427 2.632965 4.530083 3.600385 1.083804 3.414625 4.444875 2.124160 3.872516 3.379691 5.764458 6.366654 3.810752 2.949049 4.280345 2.436871 5.493143 4.073292 0.000000 4.847666 4.002596 4.845417 4.258424 3.996100 2.721268 4.384893 2.163376 3.818232 5.128211 5.755654 6.340269 3.406344 1.086721 6.604019 3.876443 2.145887 3.395251 4.700330 3.960603 2.372118 3.293729 2.799520 5.294829 6.355600 7.251093 4.326866 0.000000 6.681896 7.653514 4.794300 5.319678 3.854165 5.369436 3.400503 6.129534 4.643052 3.400142 2.154363 2.153785 6.012632 7.289828 1.086097 7.092077 8.202884 8.115723 5.694556 6.483977 5.859558 5.804239 5.435934 4.288859 2.449552 2.480390 5.355364 7.658628 0.000000 6.584383 8.401741 6.818636 7.471770 4.982272 4.653003 5.735985 3.400527 6.227806 5.038710 6.457687 5.847184 2.154450 3.875915 6.507337 1.086123 3.399973 2.153656 6.597726 7.861248 5.527949 4.943562 5.562115 4.838873 7.249614 6.239458 2.437595 4.962546 7.310687 0.000000 5.380232 6.044986 6.270942 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-940.4225 -729.2026 -686.0592 3.7714 -61.7536 -2.9959 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 0 252.18339999999984 AuxInfo=1/0/N:18,16,17,12,15,13,14,10,11,6,19,20,8,5,7,9,3,4,1,2/E:(2,3)(6,7)(11,12)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.3,14.3,15.3,17.2,18.2,19.1,20.1/rA:32O1O1N2N2C3CC3C3CC3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s4s7;s5;s7;s10;s8;s8;s11s12;s13;s14;s16s17;s1s3;s2s4;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.546271 0.000000 2.435036 4.538656 0.000000 4.184852 2.437066 2.399164 0.000000 6.208809 5.048492 3.782938 3.145393 0.000000 6.738515 4.459474 4.459666 3.229147 1.528865 0.000000 4.892388 4.790749 2.460382 2.469967 1.427259 2.601670 0.000000 6.497905 4.633532 4.467941 3.616786 2.594654 1.531568 3.250464 0.000000 3.741261 3.761027 1.453867 1.466819 2.568541 3.038178 1.535461 3.184751 0.000000 7.315176 6.316177 4.887835 4.435278 1.417110 2.534519 2.438854 3.675693 3.854507 0.000000 4.974142 5.892274 2.767400 3.485872 2.460092 3.884975 1.411709 4.576971 2.549381 2.802356 0.000000 7.375253 7.192298 5.057302 5.079011 2.472018 3.851971 2.832843 4.897999 4.368176 1.412321 2.437753 0.000000 6.696537 5.878848 4.746181 4.577743 3.091447 2.568054 3.629597 1.419658 3.728838 3.903832 4.720243 4.944856 0.000000 6.588503 4.037126 4.909934 3.769316 3.795310 2.561640 4.244252 1.418946 3.708950 4.978525 5.630422 6.210352 2.440861 0.000000 6.317782 7.009646 4.172359 4.692354 2.855196 4.382806 2.457368 5.266962 3.857304 2.439876 1.411572 1.411036 5.291493 6.485179 0.000000 6.975114 6.510151 5.400947 5.462095 4.461331 3.867986 4.804972 2.461102 4.604413 5.294680 5.845655 6.263313 1.412526 2.819931 6.505542 0.000000 6.873594 4.911558 5.548180 4.806909 4.978067 3.866314 5.287800 2.463759 4.591165 6.133251 6.605733 7.307048 2.823618 1.414170 7.511966 2.443754 0.000000 7.062976 6.100336 5.774478 5.564707 5.251765 4.381256 5.526626 2.850147 4.983776 6.268893 6.702226 7.333823 2.452067 2.450027 7.524557 1.415067 1.413564 0.000000 1.216394 4.857088 1.223710 3.147459 4.992597 5.559990 3.683116 5.409520 2.544328 6.111007 3.871167 6.232423 5.654005 5.632250 5.252726 6.091223 6.073467 6.292966 0.000000 4.733466 1.218224 3.400381 1.224534 4.027260 3.684876 3.612804 3.930070 2.560630 5.331263 4.697641 6.124464 5.077528 3.651289 5.858286 5.822290 4.632633 5.638398 3.882188 0.000000 6.660902 3.541798 4.507698 2.727662 2.170380 1.106850 2.938278 2.158848 3.061471 3.224656 4.247106 4.459349 3.454123 2.626020 4.872406 4.616137 4.036025 4.852716 5.523694 2.915346 0.000000 7.833079 5.282329 5.523272 4.264936 2.143427 1.107374 3.474198 2.153705 4.119104 2.552528 4.602128 3.964477 2.969433 3.137616 4.806947 4.252464 4.373813 4.827215 6.647103 4.636595 1.765826 0.000000 4.062867 3.891821 2.085529 2.093238 2.781953 2.835851 2.165083 2.451096 1.109477 4.133347 3.319693 4.848247 2.888921 2.865286 4.523017 3.588840 3.572868 3.889525 2.958432 2.828959 3.019381 3.913028 0.000000 8.309501 6.797433 5.875402 5.186146 2.168546 2.703544 3.431132 3.856940 4.733486 1.096668 3.899024 2.173623 4.093550 5.133894 3.431888 5.468306 6.287858 6.432090 7.097281 5.932334 3.418969 2.248230 4.871787 0.000000 4.201903 6.068487 2.345563 3.659568 3.442573 4.759732 2.161078 5.289281 2.722798 3.896319 1.094083 3.433323 5.398655 6.203447 2.179564 6.374513 7.072262 7.151089 3.227683 4.872046 5.019639 5.575997 3.576795 4.992976 0.000000 8.398604 8.192899 6.120297 6.140655 3.458699 4.712224 3.928299 5.781109 5.463663 2.177834 3.435044 1.095494 5.749522 7.123438 2.180732 7.050344 8.212547 8.185096 7.277689 7.158662 5.336933 4.621423 5.922027 2.501143 4.346245 0.000000 6.938534 6.550472 4.855891 4.940149 2.819203 2.768334 3.423157 2.178533 3.923684 3.295596 4.273862 4.185123 1.096545 3.435101 4.609315 2.177838 3.920151 3.444365 5.856957 5.634550 3.814851 3.022912 3.302754 3.497774 5.030478 4.900162 0.000000 6.767745 3.239739 5.152477 3.536314 4.077974 2.761619 4.519872 2.181060 3.904374 5.281415 5.929588 6.535474 3.437768 1.097944 6.810273 3.917832 2.176822 3.441675 5.835204 3.112988 2.370788 3.310210 3.279769 5.415710 6.487176 7.453290 4.344863 0.000000 6.682530 7.903974 4.780975 5.562992 3.950282 5.477873 3.446404 6.333440 4.726064 3.437039 2.177166 2.181367 6.276059 7.547456 1.095112 7.431303 8.535621 8.488022 5.731725 6.747921 5.946408 5.878185 5.442041 4.342291 2.512908 2.521048 5.538210 7.879677 0.000000 7.414511 7.537018 5.950661 6.338851 5.128110 4.742635 5.414662 3.450821 5.325919 5.791440 6.275396 6.612172 2.176017 3.915850 6.830954 1.095927 3.437841 2.179676 6.593437 6.795093 5.583821 5.054522 4.355934 5.960165 6.761757 7.316456 2.504233 5.013753 7.666656 0.000000 7.241498 4.928993 6.183989 5.308024 5.910862 4.737407 6.160169 3.452214 5.302380 7.109583 7.494496 8.298542 3.919251 2.176864 8.467785 3.439262 1.095654 2.180387 6.561558 4.900424 4.713862 5.233015 4.329815 7.254203 7.896882 9.221181 5.015784 2.500204 9.491190 4.346954 0.000000 7.558721 6.898458 6.541940 6.492852 6.317674 5.476770 6.521999 3.945696 5.899173 7.316387 7.644820 8.339731 3.445197 3.444001 8.486960 2.182700 2.181308 1.095550 6.919642 6.511093 5.927343 5.899290 4.790550 7.475132 8.021658 9.176870 4.349476 4.347035 9.414211 2.513622 2.515451 0.000000 0.3412891 0.3004822 0.2228940 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= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9437 LenP2D= 31035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.90D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 219 219 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -875.305407213219 -875.342528382978 -0.037121169759 -875.535679509725 -0.193151126747 -874.134318798211 1.401360711514 -875.455144280781 -1.320825482570 -875.638861796720 -0.183717515939 -875.643230720168 -0.004368923448 -875.643339008211 -0.000108288043 -875.643403346056 -0.000064337844 -875.643407767308 -0.000004421253 -875.643503518348 -0.000095751040 -875.643503325754 0.000000192595 -875.643503785578 -0.000000459825 -875.643503882711 -0.000000097133 -875.643503952977 -0.000000070265 -875.643503956621 -0.000000003644 -875.643503956975 -0.000000000354 -875.643503957027 -0.000000000052 -875.643503957040 -0.000000000013 -875.643503957 19 8.731135415317e+02 -4.875676513873e+03 1.709059739840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400974. IVT= 173174 IEndB= 173174 NGot= 2818572288 MDV= 2500866515 LenX= 2500866515 LenY= 2500815898 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.57329859e-01 -1.14631399e+00 1.24420926e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.028971992 0.046941468 -0.040845201 -0.003683637 0.062740253 0.031376977 0.053089551 -0.087857662 0.075790675 0.004183699 -0.111235900 -0.054252055 -0.023227843 0.020062600 0.024672484 0.008361557 -0.009380161 0.016619697 0.017785406 0.000075260 -0.015765161 0.008634952 0.000905388 0.000997854 0.012384893 -0.017789975 -0.000251726 0.001269385 -0.018312310 -0.002233134 0.011439756 -0.005664169 -0.006862178 -0.003502963 -0.013819440 -0.000023850 -0.009466126 -0.008104949 -0.006092073 0.000396928 0.009189034 0.001139627 0.006565709 -0.006328642 -0.005345988 -0.005576036 -0.005617945 -0.004572493 -0.004157755 0.011134903 0.000615738 -0.010953869 0.005899533 -0.007071649 -0.031347228 0.054048549 -0.048496645 -0.000637355 0.069429354 0.034938329 0.001587052 0.006829563 0.000520873 -0.000532074 -0.005625236 0.004198361 -0.004738332 0.003495168 0.003332755 -0.004638812 0.000471384 0.004874886 0.002145767 0.006884589 -0.002513801 -0.001062601 -0.006768153 -0.000162393 0.006377713 -0.005826716 0.000888708 0.004729893 0.003054610 0.004932161 0.003866546 -0.003684824 -0.003322214 -0.003510835 -0.004139652 -0.003817308 -0.001705989 0.006397465 0.000253951 -0.005105360 0.002596613 -0.003525208 0.111235900 0.024755044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -875.703013157012 -875.703022218315 -0.000009061303 -875.703022199280 0.000000019035 -875.703022247088 -0.000000047808 -875.703022264319 -0.000000017231 -875.703022271023 -0.000000006704 -875.703022271369 -0.000000000345 -875.703022271475 -0.000000000107 -875.703022271470 0.000000000005 -875.703022271 9 8.713393065800e+02 -4.828324697149e+03 1.686535738342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400974. IVT= 173174 IEndB= 173174 NGot= 2818572288 MDV= 2500866515 LenX= 2500866515 LenY= 2500815898 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= 25200 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 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 -18.823970 -18.823795 -14.049080 -14.048834 -10.047799 -10.047512 -10.038149 -9.934617 -9.934350 -9.930641 -9.921253 -9.919981 -9.918417 -9.918352 -9.918335 -9.918220 -9.917501 -9.917162 -9.916830 -9.915474 -1.022557 -1.021801 -0.921676 -0.877068 -0.803624 -0.788129 -0.742831 -0.729287 -0.687976 -0.684903 -0.673795 -0.628023 -0.579614 -0.562132 -0.557912 -0.547904 -0.530200 -0.497949 -0.481781 -0.466109 -0.440664 -0.439355 -0.438013 -0.428228 -0.422807 -0.416783 -0.412803 -0.408978 -0.408018 -0.399037 -0.385232 -0.383553 -0.382171 -0.376303 -0.365056 -0.336924 -0.329049 -0.325393 -0.315884 -0.311151 -0.305723 -0.283933 -0.276652 -0.264505 -0.255614 -0.240185 -0.238826 -0.235266 -0.228143 -0.062719 -0.057597 -0.053869 -0.049181 -0.047702 -0.034002 -0.014476 0.000610 0.036562 0.043862 0.075161 0.082967 0.088096 0.091080 0.102828 0.113629 0.121981 0.123934 0.127665 0.129421 0.134855 0.139858 0.147167 0.150296 0.155931 0.161947 0.178632 0.189507 0.199018 0.209127 0.213978 0.223118 0.226464 0.228558 0.242368 0.246633 0.251261 0.257764 0.262694 0.272463 0.278542 0.286840 0.289343 0.297746 0.300974 0.308158 0.320279 0.326135 0.332820 0.339368 0.343596 0.352514 0.354957 0.359465 0.362602 0.365376 0.368884 0.378837 0.383698 0.388789 0.393785 0.398105 0.405861 0.408212 0.418464 0.427240 0.435538 0.441424 0.463734 0.473126 0.476063 0.491361 0.502368 0.510494 0.515814 0.531658 0.549328 0.561258 0.571436 0.578808 0.594972 0.602391 0.610268 0.617974 0.618851 0.629668 0.642920 0.660824 0.668845 0.676221 0.689626 0.705578 0.709945 0.730256 0.735576 0.758278 0.770053 0.794134 0.799872 0.818906 0.832279 0.844584 0.846982 0.874696 0.894497 0.905132 0.913947 0.929446 0.949581 0.957055 0.967823 0.983870 1.016601 1.027956 1.035786 1.048415 1.080391 1.090155 1.122261 1.139566 1.165190 1.176615 1.186778 1.234759 1.242070 1.261228 1.321514 1.335935 1.367359 1.396870 1.444756 1.482136 1.500774 1.574559 1.604848 22.287433 22.351490 22.355157 22.365149 22.528212 22.537199 22.546625 22.571232 22.605321 22.631975 22.663485 22.668704 22.693122 22.695655 22.767992 22.779961 31.442171 31.490900 41.443261 41.452270 29.117543 29.117515 22.044668 22.044414 15.953013 15.952681 15.960529 15.954575 15.953664 15.955493 15.955352 15.955559 15.955919 15.955532 15.955275 15.954654 15.954116 15.956161 15.954704 15.954512 2.770291 2.773713 2.041858 2.270533 1.503522 1.497767 1.726303 1.507015 1.618285 1.622373 1.720485 1.566643 1.656818 1.532924 1.481768 1.599707 1.427880 1.306082 1.065647 1.103639 2.470189 2.495603 1.429837 1.341596 1.358146 1.460306 1.550304 1.566896 1.635584 1.546320 1.275591 1.473583 1.244226 1.225108 1.277075 1.134498 1.055991 1.372830 1.342903 1.395459 1.473663 2.092161 2.124799 1.999822 1.999795 1.199080 1.211867 1.275158 1.242129 1.687805 1.558762 1.646295 1.583116 1.600363 2.097827 2.186730 2.326418 1.987977 2.131875 1.498112 1.670992 1.187083 1.419080 1.384319 1.283091 1.280825 1.159630 1.244088 1.219538 1.350284 1.251709 1.435200 1.361947 1.413047 1.349619 1.344496 1.561314 1.550685 1.144381 1.089436 1.255416 1.406828 1.830413 1.180531 1.316076 1.357485 1.231954 1.372462 1.476896 1.485462 1.409966 1.293071 1.708303 1.486817 1.867790 1.609760 1.826630 1.854310 1.827181 1.862174 1.605390 1.679005 1.794134 2.012743 1.694207 1.645148 1.613368 1.949932 1.740965 1.971692 1.611746 1.899090 1.843337 1.823563 1.776996 1.934555 2.207561 2.359918 1.903481 1.969841 2.190718 1.801524 2.196111 1.979846 2.402460 2.033642 1.983677 2.170740 2.088140 2.471300 2.336110 2.360428 3.191313 2.733946 2.095307 2.073820 2.307081 2.084924 2.354722 2.576651 2.267241 2.602220 2.590495 2.593212 2.591954 2.426066 2.560242 2.592274 2.757119 3.452450 3.441778 4.419116 2.641736 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5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13263 0.85903 0.99421 0.83322 1.15759 1.09651 1.09873 0.37406 0.29465 0.31098 1.13262 0.85903 0.99320 0.83521 1.15182 1.09508 1.10662 0.39180 0.28477 0.31405 1.15923 0.83100 0.84223 0.57574 1.05119 1.02321 0.99738 0.24426 0.20266 0.05576 1.15928 0.83097 0.84463 0.58654 1.06021 0.99416 1.00411 0.31209 0.11232 0.07792 1.17440 0.81388 0.75342 0.40567 0.82788 0.91453 0.83635 0.02572 -0.13639 -0.01292 1.17420 0.81407 0.71620 0.75157 0.88105 0.92460 0.89330 0.13836 0.26537 0.17033 1.17434 0.81380 0.75176 0.42237 0.86345 0.86652 0.86993 0.03115 -0.16061 0.05388 1.17442 0.81395 0.75454 0.40236 0.83308 0.89449 0.84707 0.03075 -0.16911 -0.04559 1.17439 0.81395 0.73645 0.75844 0.92888 0.91406 0.72574 0.17508 0.10922 0.03549 1.17439 0.81402 0.75316 0.55582 0.84906 0.91198 0.85303 0.21785 0.07988 0.22756 1.17438 0.81399 0.75365 0.56767 0.83823 0.92146 0.85795 0.20215 0.02293 0.21712 1.17442 0.81413 0.75612 0.53323 0.83101 0.93748 0.83523 0.10197 0.15000 0.10112 1.17438 0.81402 0.74998 0.56419 0.84600 0.91810 0.85145 0.11307 0.22080 0.13817 1.17439 0.81404 0.75062 0.55911 0.85481 0.89708 0.86261 0.17602 0.11042 0.22621 1.17440 0.81413 0.75394 0.54172 0.84523 0.91766 0.84534 0.17400 0.04195 0.13866 1.17442 0.81413 0.75600 0.52906 0.84486 0.89781 0.85937 0.14124 0.01387 0.19013 1.17442 0.81413 0.75553 0.53119 0.83826 0.91896 0.84511 0.09983 0.16901 0.08682 1.17442 0.81416 0.75480 0.54381 0.85423 0.89761 0.85062 0.18547 0.04178 0.12932 1.17446 0.81445 0.78825 0.28299 0.82688 0.84595 0.85976 0.12910 0.16301 0.10323 1.17447 0.81439 0.79040 0.25462 0.78892 0.87707 0.86618 0.15490 0.12587 0.10064 0.51032 0.25090 0.51055 0.24792 0.50472 0.19122 0.51644 0.24443 0.51251 0.21833 0.51550 0.25140 0.51466 0.23776 0.51502 0.24295 0.51528 0.25066 0.51557 0.25456 0.51544 0.25026 0.51532 0.25234 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.151596 -0.164181 0.017336 0.017770 0.397467 -0.729045 0.313426 0.464032 -0.371706 -0.436750 -0.369539 -0.234701 -0.390169 -0.425300 -0.247044 -0.220904 -0.233262 -0.246209 0.011914 0.052533 0.238783 0.241524 0.304053 0.239129 0.269165 0.233096 0.247584 0.242026 0.234061 0.229870 0.234301 0.232338 0.00000 -1.04460989e+00 -1.36142550e+00 1.31057393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6551 -3.4604 0.3331 4.3744 -114.9436 -113.9613 -122.2663 -10.9503 3.0458 0.6563 2.1134 3.0958 -5.2092 -10.9503 3.0458 0.6563 9.9224 -63.4453 35.9847 -14.0966 -1.4448 -15.4364 -19.0644 -37.4002 10.2906 18.1871 -3057.0518 -2708.1072 -1494.4791 82.1683 378.1833 13.4289 27.1104 316.9581 112.8796 -943.8977 -780.6179 -813.0044 87.9114 73.0836 -17.4601 0 -875.7030223 6.949E-9 1.702E-5 1.5712862,2.3016231,-3.8729093,-8.1413095,2.264455,0.4879649 C01 [X(C16H12N2O2)] -1.0446099 -1.3614255 0.1310574 @ 0.000014499 0.000009426 -0.000015410 -0.000001459 -0.000010378 0.000005064 0.000015533 0.000049743 -0.000020898 0.000036844 -0.000081285 -0.000020954 0.000004769 0.000007109 -0.000009640 0.000012808 -0.000007640 0.000037876 0.000011268 0.000008057 -0.000005623 -0.000000252 0.000013090 -0.000007800 -0.000007938 0.000007477 0.000018341 0.000007792 -0.000001074 -0.000004502 -0.000010616 -0.000001697 -0.000000355 0.000010019 0.000001675 -0.000005392 0.000003716 -0.000010293 -0.000002049 0.000001089 -0.000004187 -0.000006522 0.000002485 0.000001603 0.000000573 -0.000000604 -0.000000013 0.000000392 -0.000005696 -0.000004578 0.000000315 -0.000001021 -0.000009600 0.000001326 -0.000041014 -0.000022719 0.000042041 -0.000038506 0.000070936 0.000018019 -0.000008486 0.000000282 -0.000007468 0.000003365 -0.000005916 -0.000014333 -0.000013115 0.000001620 -0.000007936 0.000007878 0.000000333 -0.000000204 0.000002498 0.000007667 0.000005355 0.000006466 0.000003864 -0.000004588 0.000000245 -0.000001914 -0.000000250 -0.000011089 -0.000010099 0.000003590 0.000005888 0.000008158 -0.000002441 0.000000083 -0.000005968 0.000001417 -0.000005794 -0.000007041 0.000001378 -0.000001653 -0.000006640 0.000000678 252.18339999999984 AuxInfo=1/0/N:18,16,17,12,15,13,14,10,11,6,19,20,8,5,7,9,3,4,1,2/E:(2,3)(6,7)(11,12)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.3,14.3,15.3,17.2,18.2,19.1,20.1/rA:32O1O1N2N2C3CC3C3CC3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s4s7;s5;s7;s10;s8;s8;s11s12;s13;s14;s16s17;s1s3;s2s4;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000151595 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:18,16,17,12,15,13,14,10,11,6,19,20,8,5,7,9,3,4,1,2/E:(2,3)(6,7)(11,12)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.3,14.3,15.3,17.2,18.2,19.1,20.1/rA:32O1O1N2N2C3CC3C3CC3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s4s7;s5;s7;s10;s8;s8;s11s12;s13;s14;s16s17;s1s3;s2s4;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23126.inp" -scrdir="/scratch/" chk=000151595-Freq.chk nprocshared=12 mem=21GB #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 000151595 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000189 0.000059 0.119901 0.023670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.540128e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.7466335412 224 528 224 69 69 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 32 32 32 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 0 252.18339999999984 AuxInfo=1/0/N:18,16,17,12,15,13,14,10,11,6,19,20,8,5,7,9,3,4,1,2/E:(2,3)(6,7)(11,12)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.3,14.3,15.3,17.2,18.2,19.1,20.1/rA:32O1O1N2N2C3CC3C3CC3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s4s7;s5;s7;s10;s8;s8;s11s12;s13;s14;s16s17;s1s3;s2s4;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.546271 0.000000 2.435035 4.538656 0.000000 4.184851 2.437066 2.399164 0.000000 6.208809 5.048492 3.782939 3.145393 0.000000 6.738513 4.459473 4.459666 3.229147 1.528865 0.000000 4.892388 4.790750 2.460383 2.469968 1.427260 2.601669 0.000000 6.497904 4.633532 4.467942 3.616787 2.594655 1.531569 3.250465 0.000000 3.741260 3.761028 1.453866 1.466818 2.568541 3.038178 1.535461 3.184752 0.000000 7.315175 6.316177 4.887835 4.435278 1.417110 2.534519 2.438853 3.675693 3.854507 0.000000 4.974142 5.892274 2.767401 3.485872 2.460093 3.884975 1.411709 4.576972 2.549381 2.802357 0.000000 7.375253 7.192298 5.057303 5.079011 2.472018 3.851971 2.832843 4.897999 4.368176 1.412320 2.437753 0.000000 6.696537 5.878848 4.746182 4.577743 3.091448 2.568055 3.629597 1.419658 3.728839 3.903833 4.720244 4.944856 0.000000 6.588502 4.037125 4.909933 3.769315 3.795310 2.561640 4.244252 1.418945 3.708950 4.978525 5.630422 6.210351 2.440861 0.000000 6.317782 7.009646 4.172359 4.692355 2.855196 4.382806 2.457368 5.266962 3.857304 2.439876 1.411572 1.411036 5.291494 6.485179 0.000000 6.975114 6.510151 5.400947 5.462095 4.461332 3.867986 4.804972 2.461102 4.604413 5.294680 5.845656 6.263313 1.412526 2.819931 6.505543 0.000000 6.873594 4.911558 5.548180 4.806909 4.978068 3.866314 5.287801 2.463759 4.591166 6.133251 6.605734 7.307048 2.823619 1.414170 7.511966 2.443754 0.000000 7.062975 6.100335 5.774477 5.564706 5.251765 4.381255 5.526626 2.850146 4.983776 6.268892 6.702226 7.333822 2.452066 2.450027 7.524557 1.415067 1.413564 0.000000 1.216393 4.857088 1.223710 3.147459 4.992598 5.559990 3.683117 5.409520 2.544328 6.111007 3.871167 6.232424 5.654005 5.632250 5.252726 6.091224 6.073468 6.292966 0.000000 4.733466 1.218224 3.400381 1.224534 4.027260 3.684875 3.612805 3.930070 2.560631 5.331263 4.697641 6.124464 5.077529 3.651288 5.858287 5.822290 4.632633 5.638398 3.882188 0.000000 6.660902 3.541798 4.507698 2.727663 2.170379 1.106850 2.938278 2.158848 3.061471 3.224656 4.247106 4.459348 3.454123 2.626020 4.872406 4.616137 4.036025 4.852715 5.523694 2.915346 0.000000 7.833078 5.282329 5.523273 4.264937 2.143427 1.107375 3.474199 2.153706 4.119104 2.552528 4.602129 3.964476 2.969433 3.137617 4.806947 4.252464 4.373813 4.827215 6.647103 4.636595 1.765825 0.000000 4.062867 3.891821 2.085529 2.093238 2.781953 2.835850 2.165083 2.451096 1.109477 4.133347 3.319693 4.848247 2.888921 2.865286 4.523017 3.588840 3.572868 3.889525 2.958433 2.828959 3.019380 3.913028 0.000000 8.309500 6.797433 5.875402 5.186146 2.168545 2.703544 3.431132 3.856940 4.733486 1.096668 3.899024 2.173623 4.093551 5.133894 3.431888 5.468306 6.287858 6.432089 7.097281 5.932333 3.418968 2.248229 4.871787 0.000000 4.201903 6.068487 2.345563 3.659568 3.442573 4.759731 2.161077 5.289281 2.722798 3.896319 1.094082 3.433323 5.398655 6.203447 2.179563 6.374513 7.072262 7.151089 3.227684 4.872046 5.019639 5.575997 3.576795 4.992975 0.000000 8.398604 8.192899 6.120297 6.140655 3.458699 4.712224 3.928299 5.781110 5.463663 2.177835 3.435044 1.095494 5.749523 7.123438 2.180733 7.050345 8.212548 8.185096 7.277689 7.158663 5.336933 4.621423 5.922027 2.501143 4.346245 0.000000 6.938533 6.550472 4.855891 4.940149 2.819203 2.768333 3.423156 2.178533 3.923684 3.295596 4.273863 4.185123 1.096545 3.435101 4.609316 2.177839 3.920151 3.444364 5.856958 5.634550 3.814851 3.022912 3.302754 3.497774 5.030477 4.900162 0.000000 6.767745 3.239739 5.152477 3.536314 4.077975 2.761620 4.519872 2.181060 3.904375 5.281415 5.929588 6.535474 3.437769 1.097944 6.810273 3.917832 2.176822 3.441675 5.835204 3.112988 2.370788 3.310211 3.279769 5.415710 6.487177 7.453291 4.344863 0.000000 6.682530 7.903974 4.780975 5.562992 3.950282 5.477873 3.446403 6.333440 4.726064 3.437039 2.177166 2.181367 6.276059 7.547456 1.095112 7.431304 8.535622 8.488022 5.731725 6.747921 5.946408 5.878185 5.442041 4.342291 2.512908 2.521049 5.538210 7.879678 0.000000 7.414511 7.537019 5.950661 6.338851 5.128111 4.742636 5.414662 3.450821 5.325920 5.791440 6.275397 6.612172 2.176017 3.915851 6.830954 1.095928 3.437842 2.179677 6.593437 6.795093 5.583821 5.054522 4.355934 5.960165 6.761757 7.316456 2.504233 5.013754 7.666656 0.000000 7.241497 4.928993 6.183989 5.308024 5.910862 4.737407 6.160169 3.452213 5.302380 7.109583 7.494496 8.298542 3.919251 2.176864 8.467785 3.439261 1.095653 2.180386 6.561558 4.900424 4.713862 5.233015 4.329815 7.254203 7.896881 9.221181 5.015783 2.500204 9.491189 4.346955 0.000000 7.558720 6.898457 6.541940 6.492852 6.317674 5.476770 6.521999 3.945696 5.899173 7.316387 7.644821 8.339731 3.445197 3.444002 8.486961 2.182700 2.181308 1.095551 6.919642 6.511092 5.927342 5.899291 4.790549 7.475132 8.021659 9.176871 4.349477 4.347036 9.414211 2.513623 2.515450 0.000000 C16H12N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:18,16,17,12,15,13,14,10,11,6,19,20,8,5,7,9,3,4,1,2/E:(2,3)(6,7)(11,12)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.3,14.3,15.3,17.2,18.2,19.1,20.1/rA:32O1O1N2N2C3CC3C3CC3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s4s7;s5;s7;s10;s8;s8;s11s12;s13;s14;s16s17;s1s3;s2s4;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3412891 0.3004821 0.2228940 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= 10440 NPrTT= 54412 LenC2= 9437 LenP2D= 31035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.90D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 220 220 221 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -875.387045554099 -875.299701375674 0.087344178424 -875.402091636409 -0.102390260734 -875.153023271100 0.249068365309 -875.689758266462 -0.536734995361 -875.701097729100 -0.011339462639 -875.703029666937 -0.001931937837 -875.703097916660 -0.000068249723 -875.703115603210 -0.000017686550 -875.702984468727 0.000131134483 -875.702982704359 0.000001764368 -875.702985026931 -0.000002322572 -875.702985187488 -0.000000160557 -875.702985333057 -0.000000145569 -875.702985359406 -0.000000026349 -875.702985361862 -0.000000002457 -875.702985362069 -0.000000000206 -875.702985362081 -0.000000000012 -875.702985362 18 8.713394471106e+02 -4.828324856299e+03 1.686535790285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323401342. IVT= 173542 IEndB= 173542 NGot= 2818572288 MDV= 2500866147 LenX= 2500866147 LenY= 2500815530 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237380. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.45D+02 6.69D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 1.98D+02 2.75D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.58D-01 1.27D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 1.61D-03 4.33D-03. 79 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.80D-07 6.52D-05. 18 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 1.85D-11 4.64D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 3.76D-15 5.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 484 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.926 -31.871 193.035 -14.047 -2.464 153.024 357.132 -83.801 387.321 -56.635 -1.194 310.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2261.900S Sat Sep 2 16:36:01 2017 -18.82397 -18.82380 -14.04909 -14.04883 -10.04779 -10.04752 -10.03815 -9.93462 -9.93435 -9.93064 -9.92125 -9.91999 -9.91842 -9.91835 -9.91834 -9.91822 -9.91749 -9.91716 -9.91682 -9.91547 -1.02256 -1.02180 -0.92168 -0.87707 -0.80362 -0.78812 -0.74283 -0.72928 -0.68798 -0.68490 -0.67379 -0.62802 -0.57962 -0.56213 -0.55791 -0.54790 -0.53020 -0.49795 -0.48178 -0.46610 -0.44066 -0.43935 -0.43802 -0.42823 -0.42281 -0.41678 -0.41280 -0.40898 -0.40802 -0.39904 -0.38523 -0.38355 -0.38217 -0.37631 -0.36506 -0.33692 -0.32905 -0.32539 -0.31588 -0.31115 -0.30572 -0.28393 -0.27666 -0.26451 -0.25562 -0.24018 -0.23882 -0.23527 -0.22814 -0.06271 -0.05760 -0.05386 -0.04918 -0.04770 -0.03400 -0.01447 0.00061 0.03656 0.04387 0.07516 0.08296 0.08811 0.09107 0.10282 0.11363 0.12198 0.12394 0.12767 0.12942 0.13486 0.13986 0.14717 0.15029 0.15594 0.16195 0.17863 0.18951 0.19901 0.20914 0.21400 0.22312 0.22648 0.22855 0.24238 0.24663 0.25127 0.25778 0.26269 0.27245 0.27853 0.28682 0.28934 0.29775 0.30096 0.30818 0.32028 0.32615 0.33284 0.33938 0.34359 0.35253 0.35496 0.35948 0.36259 0.36539 0.36891 0.37885 0.38374 0.38879 0.39379 0.39808 0.40583 0.40820 0.41848 0.42723 0.43553 0.44142 0.46373 0.47316 0.47607 0.49135 0.50237 0.51050 0.51580 0.53168 0.54935 0.56122 0.57144 0.57881 0.59497 0.60237 0.61026 0.61796 0.61886 0.62965 0.64295 0.66084 0.66885 0.67623 0.68964 0.70553 0.70995 0.73024 0.73556 0.75829 0.77005 0.79414 0.79990 0.81893 0.83230 0.84458 0.84699 0.87472 0.89449 0.90513 0.91395 0.92944 0.94959 0.95705 0.96781 0.98386 1.01660 1.02796 1.03582 1.04843 1.08039 1.09015 1.12224 1.13958 1.16521 1.17663 1.18681 1.23477 1.24209 1.26124 1.32150 1.33590 1.36736 1.39689 1.44477 1.48211 1.50076 1.57456 1.60486 22.28744 22.35149 22.35516 22.36515 22.52821 22.53720 22.54663 22.57123 22.60532 22.63198 22.66349 22.66871 22.69312 22.69566 22.76800 22.77996 31.44217 31.49090 41.44326 41.45227 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.151610 -0.164176 0.017182 0.017698 0.397723 -0.729165 0.313516 0.464214 -0.371494 -0.436930 -0.369583 -0.234744 -0.390294 -0.425273 -0.247137 -0.220860 -0.233304 -0.246193 0.011994 0.052485 0.238761 0.241552 0.304022 0.239157 0.269175 0.233104 0.247642 0.241979 0.234092 0.229839 0.234318 0.232309 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 O O N N C C C C C C C C C C C C C C C C -0.151610 -0.164176 0.017182 0.017698 0.397723 -0.248852 0.313516 0.464214 -0.067472 -0.197773 -0.100408 -0.001640 -0.142652 -0.183294 -0.013046 0.008979 0.001014 -0.013884 0.011994 0.052485 0.00000 -2.57397587e-01 -1.65975723e+00 -3.74704419e-01 1.99926401e+02 -3.18708508e+01 1.93035408e+02 -1.40471537e+01 -2.46355160e+00 1.53023790e+02 -8.4992 -5.0361 -2.9420 0.0005 0.0007 0.0009 20.4880 23.6755 28.9775 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4554 23.6160 28.9456 45.6340 58.5260 61.0732 75.4644 115.2061 149.4889 177.7179 200.3564 244.4270 259.6660 308.7862 317.2822 400.1133 406.6712 438.9025 446.8254 467.8322 506.9715 508.6059 516.2041 544.5538 564.2525 572.8419 614.2165 619.3458 624.8592 706.6439 719.7877 743.8396 755.2871 809.0789 815.1332 825.6319 856.2235 863.6608 886.0639 901.4814 915.1403 950.7228 968.3253 984.9658 989.8202 999.0445 1000.9133 1026.5788 1048.7891 1082.7696 1097.0412 1172.3010 1174.9087 1179.5538 1183.8369 1191.0425 1207.8113 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