Gaussian 09 GINC-KIMIK2020 CBGUSER 000288265 EM64L-G09RevD.01 14-Apr-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 288.1741999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,17,13,10,9,15,14,16,11,12,6,5,8,7,3,4,1,2/E:(2,3)(4,5)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:36O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5;s6s9;s5;s7s11;s11;s6;s12;s8s15;s13s16;s14;s14;s18;s19;s20s21;s9;s9;s10;s10;s5;s6;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13567.inp" -scrdir="/scratch/" chk=000288265.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 000288265 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 16 16 16 16 14 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 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 2 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 7 7 8 8 9 11 27 10 14 28 12 16 10 23 24 25 26 12 13 15 17 29 18 19 16 30 17 31 20 32 21 33 22 34 22 35 36 1.2176 1.2326 1.2216 1.22 1.4811 1.3582 1.0443 1.4782 1.4183 1.019 1.4532 1.4643 1.5483 1.1136 1.1196 1.1133 1.1153 1.4417 1.4419 1.4093 1.3677 1.0916 1.4089 1.4153 1.3891 1.1065 1.4263 1.0988 1.3972 1.0841 1.3921 1.0866 1.3963 1.0903 1.4009 1.0906 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 10 14 1 1 2 3 3 4 5 5 5 10 10 23 6 6 6 9 9 25 5 5 12 7 7 11 11 11 17 6 6 18 12 12 16 8 8 15 13 13 16 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 20 20 20 21 21 21 22 22 22 11 27 27 14 28 28 2 12 12 4 16 16 10 23 24 23 24 24 9 25 26 25 26 26 12 13 13 11 15 15 17 29 29 18 19 19 16 30 30 15 17 17 16 31 31 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 124.6076 114.7278 120.3676 120.5446 114.1371 115.9812 123.4526 118.4342 118.112 124.8579 117.4237 117.7183 110.6739 111.5199 107.673 110.0975 109.8907 106.877 109.4465 109.9733 112.2498 110.1541 108.8338 106.1304 121.3657 121.07 117.5519 122.9312 117.0646 120.0034 121.4875 118.4945 120.0157 122.1255 117.818 119.9399 120.492 119.3247 120.183 120.4316 119.1943 120.3741 120.0774 121.5494 118.3732 119.3855 121.1275 119.4854 119.5141 120.5456 119.9349 120.8809 119.3344 119.7847 120.7266 119.57 119.7033 119.5507 120.3353 120.1139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 27 27 27 9 9 27 27 14 14 14 28 28 28 10 10 28 28 1 1 2 2 3 3 4 4 5 5 5 23 23 23 24 24 24 5 5 13 13 5 5 12 12 7 7 11 11 11 11 29 29 6 6 19 19 6 6 18 18 12 12 30 30 8 8 15 15 14 14 32 32 14 14 33 33 18 18 34 34 19 19 35 35 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 23 24 10 23 24 12 13 12 13 9 25 26 9 25 26 18 19 18 19 11 15 11 15 15 17 15 17 6 25 26 6 25 26 6 25 26 7 15 7 15 17 29 17 29 16 30 16 30 16 31 16 31 20 32 20 32 21 33 21 33 8 17 8 17 13 31 13 31 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 36 107.0232 -15.9048 -132.8518 -66.7107 170.3613 53.4143 -176.2512 5.0629 -2.8492 178.4649 97.5175 -141.3449 -23.4357 -117.2156 3.9219 121.8311 -21.3635 162.5693 -166.0257 17.9071 -179.74 0.5964 0.6575 -179.0061 179.7382 -0.1546 -0.2054 179.9018 73.1975 -47.8306 -163.7987 -163.0528 75.9191 -40.049 -45.5921 -166.6201 77.4117 3.0206 -177.3254 -178.2489 1.4051 177.5411 -1.8956 -1.1933 179.37 178.8319 -0.9375 -0.842 179.3885 0.3911 -179.6467 179.8193 -0.2184 -175.6185 3.9101 0.3674 179.896 175.5961 -3.5667 -0.5605 -179.7233 -179.888 0.0035 -0.1205 179.771 -179.878 0.1585 0.2291 -179.7343 -0.1196 179.8491 -179.656 0.3126 0.5075 -179.6241 179.6755 -0.4562 0.0631 179.9645 -179.9054 -0.004 -0.2602 179.8381 179.8716 -0.0301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 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= 12880 NPrTT= 66934 LenC2= 10329 LenP2D= 32836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.97D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00276 0.00365 0.00542 0.00841 0.01043 0.01305 0.01373 0.01514 0.01649 0.01769 0.01930 0.01934 0.01964 0.01999 0.02031 0.02041 0.02089 0.02105 0.02116 0.02124 0.02133 0.02146 0.02188 0.02252 0.02340 0.03517 0.04081 0.04294 0.05264 0.05400 0.07475 0.08967 0.09390 0.09797 0.12748 0.12990 0.15118 0.15794 0.15981 0.15994 0.15999 0.16000 0.16003 0.16012 0.16022 0.16077 0.19461 0.21413 0.21764 0.21962 0.22008 0.22131 0.22408 0.22846 0.23081 0.24264 0.24585 0.24969 0.24997 0.25032 0.25313 0.25444 0.26981 0.29159 0.31360 0.31676 0.32158 0.32367 0.32784 0.33396 0.33840 0.34431 0.34750 0.34784 0.35016 0.35217 0.35242 0.35524 0.36322 0.36669 0.37362 0.40197 0.40627 0.40735 0.40968 0.41508 0.43761 0.44369 0.44598 0.45320 0.45988 0.46252 0.47105 0.47781 0.50143 0.55863 0.65362 0.88986 0.94938 0.95866 1.00333 RFO step: Lambda=-4.76238746D-08. 1 2 3 0.00208107 0.00000176 0.00000000 0.00000072 0.00000002 0.00000002 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 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 2.43306 2.48395 2.44802 2.44240 2.77227 2.58493 1.95495 2.74977 2.65491 1.92507 2.76642 2.77986 2.95540 2.09098 2.08509 2.08872 2.09427 2.74752 2.72352 2.66533 2.62879 2.06437 2.69444 2.69630 2.64466 2.06567 2.68797 2.06601 2.66911 2.06982 2.65942 2.07445 2.66911 2.07165 2.67681 2.07108 2.06833 2.19270 2.09391 1.99481 2.17480 2.05909 2.04500 2.13035 2.08322 2.06961 2.16668 2.05215 2.06435 1.97259 1.93011 1.87219 1.91607 1.89785 1.87152 1.98599 1.89475 1.92622 1.90564 1.88492 1.86233 2.13360 2.12091 2.02862 2.13031 2.03016 2.12271 2.13066 2.07733 2.07518 2.13572 2.07933 2.06808 2.08374 2.09092 2.10852 2.08507 2.08532 2.11280 2.08781 2.12003 2.07535 2.09752 2.10823 2.07736 2.10572 2.08487 2.09260 2.11404 2.07704 2.09210 2.10789 2.08094 2.09436 2.07312 2.10553 2.10453 1.42330 -0.73277 -2.76823 -1.65061 2.47650 0.44104 -3.10953 0.04458 -0.03225 3.12186 1.33858 -2.81891 -0.78353 -1.70052 0.42518 2.46056 0.07236 -3.08094 3.11221 -0.04109 -3.13540 0.00807 0.01044 -3.12928 3.13741 -0.00187 -0.00413 3.13978 1.13033 -0.98933 -3.00797 -2.98906 1.17447 -0.84417 -0.94653 -3.06619 1.19836 0.02178 -3.12179 -3.13171 0.00791 3.12106 -0.01524 -0.00873 3.13815 3.13595 -0.00465 -0.00377 3.13881 0.00538 -3.13741 -3.14150 -0.00110 3.12349 -0.00455 -0.00646 -3.13450 -3.12705 0.01333 0.00328 -3.13952 -3.13925 -0.00002 0.00134 3.14058 3.13849 -0.00194 -0.00075 -3.14118 0.00643 -3.13733 3.13471 -0.00905 0.00005 -3.14102 -3.14032 0.00179 -0.00299 3.13705 3.14079 -0.00236 -0.00026 -3.14030 3.14082 0.00078 0.00005 -0.00005 0.00003 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00004 0.00003 0.00000 0.00003 0.00003 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0.00020 -0.00013 0.00009 0.00001 -0.00004 0.00018 0.00011 0.00001 0.00022 0.00015 -0.00019 -0.00030 -0.00002 -0.00013 0.00030 0.00033 0.00013 0.00016 -0.00008 -0.00005 0.00003 0.00006 -0.00002 -0.00008 -0.00006 -0.00012 -0.00029 0.00000 0.00014 0.00043 0.00031 0.00036 -0.00010 -0.00006 0.00007 0.00008 0.00004 0.00005 -0.00007 -0.00001 -0.00009 -0.00003 -0.00003 0.00002 -0.00031 -0.00027 -0.00004 0.00002 -0.00009 -0.00003 -0.00012 -0.00001 -0.00016 -0.00006 0.00015 0.00005 0.00009 -0.00001 2.43311 2.48391 2.44807 2.44243 2.77232 2.58490 1.95490 2.74986 2.65500 1.92509 2.76643 2.77985 2.95543 2.09097 2.08506 2.08868 2.09429 2.74750 2.72353 2.66529 2.62878 2.06437 2.69442 2.69628 2.64465 2.06568 2.68798 2.06601 2.66912 2.06982 2.65943 2.07445 2.66912 2.07165 2.67682 2.07108 2.06834 2.19287 2.09374 1.99479 2.17480 2.05908 2.04494 2.13037 2.08319 2.06962 2.16664 2.05216 2.06438 1.97258 1.93017 1.87212 1.91610 1.89779 1.87157 1.98593 1.89460 1.92634 1.90566 1.88495 1.86237 2.13361 2.12092 2.02859 2.13030 2.03015 2.12273 2.13068 2.07731 2.07519 2.13565 2.07935 2.06812 2.08376 2.09089 2.10854 2.08506 2.08533 2.11279 2.08780 2.12004 2.07535 2.09752 2.10818 2.07741 2.10568 2.08488 2.09262 2.11400 2.07705 2.09213 2.10788 2.08096 2.09435 2.07315 2.10552 2.10452 1.42486 -0.73129 -2.76680 -1.64886 2.47817 0.44266 -3.10920 0.04473 -0.03211 3.12182 1.33754 -2.82007 -0.78466 -1.70067 0.42491 2.46031 0.07440 -3.07933 3.11338 -0.04036 -3.13487 0.00870 0.01061 -3.12900 3.13717 -0.00212 -0.00392 3.13997 1.13020 -0.98924 -3.00795 -2.98909 1.17465 -0.84406 -0.94652 -3.06596 1.19851 0.02159 -3.12209 -3.13173 0.00778 3.12136 -0.01491 -0.00860 3.13831 3.13587 -0.00471 -0.00375 3.13886 0.00535 -3.13749 -3.14156 -0.00122 3.12320 -0.00455 -0.00632 -3.13408 -3.12674 0.01368 0.00318 -3.13958 -3.13919 0.00007 0.00138 3.14063 3.13842 -0.00195 -0.00084 -3.14120 0.00640 -3.13731 3.13439 -0.00932 0.00001 -3.14100 -3.14041 0.00176 -0.00311 3.13704 3.14062 -0.00242 -0.00010 -3.14025 3.14091 0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.008785 0.002081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.313329e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 7 7 8 8 9 11 27 10 14 28 12 16 10 23 24 25 26 12 13 15 17 29 18 19 16 30 17 31 20 32 21 33 22 34 22 35 36 1.2875 1.3145 1.2954 1.2925 1.467 1.3679 1.0345 1.4551 1.4049 1.0187 1.4639 1.471 1.5639 1.1065 1.1034 1.1053 1.1082 1.4539 1.4412 1.4104 1.3911 1.0924 1.4258 1.4268 1.3995 1.0931 1.4224 1.0933 1.4124 1.0953 1.4073 1.0977 1.4124 1.0963 1.4165 1.096 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 10 10 14 1 1 2 3 3 4 5 5 5 10 10 23 6 6 6 9 9 25 5 5 12 7 7 11 11 11 17 6 6 18 12 12 16 8 8 15 13 13 16 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 20 20 20 21 21 21 22 22 22 11 27 27 14 28 28 2 12 12 4 16 16 10 23 24 23 24 24 9 25 26 25 26 26 12 13 13 11 15 15 17 29 29 18 19 19 16 30 30 15 17 17 16 31 31 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 125.6325 119.9721 114.294 124.6069 117.9771 117.1701 122.0598 119.3598 118.5799 124.1417 117.5795 118.2788 113.0211 110.5874 107.2686 109.7824 108.739 107.2303 113.7886 108.5614 110.3642 109.1854 107.9978 106.7036 122.2462 121.519 116.2312 122.058 116.3194 121.6225 122.0778 119.0223 118.8992 122.3679 119.1368 118.492 119.3897 119.801 120.8093 119.4657 119.4798 121.0543 119.6227 121.4687 118.9086 120.1789 120.7928 119.0239 120.6486 119.4542 119.8972 121.1253 119.0059 119.8687 120.7729 119.2289 119.9982 118.7812 120.6379 120.5809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 27 27 27 9 9 27 27 14 14 14 28 28 28 10 10 28 28 1 1 2 2 3 3 4 4 5 5 5 23 23 23 24 24 24 5 5 13 13 5 5 12 12 7 7 11 11 11 11 29 29 6 6 19 19 6 6 18 18 12 12 30 30 8 8 15 15 14 14 32 32 14 14 33 33 18 18 34 34 19 19 35 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 23 24 10 23 24 12 13 12 13 9 25 26 9 25 26 18 19 18 19 11 15 11 15 15 17 15 17 6 25 26 6 25 26 6 25 26 7 15 7 15 17 29 17 29 16 30 16 30 16 31 16 31 20 32 20 32 21 33 21 33 8 17 8 17 13 31 13 31 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 81.5492 -41.9846 -158.6081 -94.5732 141.893 25.2695 -178.1629 2.5544 -1.848 178.8693 76.6947 -161.5115 -44.8931 -97.4326 24.3612 140.9796 4.1462 -176.5247 178.3167 -2.3542 -179.6451 0.4624 0.5981 -179.2943 179.7603 -0.1069 -0.2368 179.896 64.7632 -56.6842 -172.3437 -171.2603 67.2924 -48.3671 -54.2321 -175.6795 68.661 1.2479 -178.8653 -179.4338 0.453 178.8235 -0.8734 -0.5002 179.803 179.6767 -0.2667 -0.2162 179.8403 0.3082 -179.7604 -179.9946 -0.0632 178.9628 -0.2607 -0.3704 -179.5939 -179.167 0.7635 0.1882 -179.8813 -179.8659 -0.0009 0.0769 179.942 179.8221 -0.1111 -0.043 -179.9761 0.3684 -179.7557 179.6055 -0.5185 0.0031 -179.9674 -179.927 0.1024 -0.1713 179.7397 179.9537 -0.1352 -0.0148 -179.9259 179.9555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1741999999998 AuxInfo=1/0/N:22,20,21,18,19,17,13,10,9,15,14,16,11,12,6,5,8,7,3,4,1,2/E:(2,3)(4,5)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:36O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5;s6s9;s5;s7s11;s11;s6;s12;s8s15;s13s16;s14;s14;s18;s19;s20s21;s9;s9;s10;s10;s5;s6;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157886 0.000000 6.153743 7.025494 0.000000 4.771214 6.205711 2.164371 0.000000 4.153016 2.605773 6.300113 6.331176 0.000000 6.328707 4.323622 8.988079 9.102407 3.052427 0.000000 1.217579 1.232617 5.986683 5.008316 2.939957 5.203939 0.000000 4.980298 6.020980 1.221610 1.220041 5.657310 8.424100 4.916543 0.000000 5.630393 3.960458 7.039136 7.435984 1.481117 2.471116 4.415304 6.604692 0.000000 6.268236 4.502257 7.871869 8.261882 2.492029 1.478234 5.087570 7.450646 1.548309 0.000000 3.624342 2.820502 4.971324 4.996112 1.358202 4.262885 2.543301 4.299821 2.514651 3.483026 0.000000 2.297693 2.306362 4.727925 4.146442 2.441652 5.194267 1.453230 3.772917 3.833778 4.667577 1.441713 0.000000 4.762864 4.252989 4.094217 4.719531 2.438314 5.038209 3.826461 3.747909 2.945610 3.905608 1.441946 2.465951 0.000000 7.552343 5.457885 10.250160 10.433524 4.217685 1.418254 6.436401 9.726465 3.385037 2.515463 5.505637 6.484033 6.214622 0.000000 2.680588 3.555643 3.558622 2.737929 3.715386 6.499920 2.441686 2.476789 4.983775 5.825341 2.469173 1.409332 2.814189 7.814268 0.000000 4.069589 4.730637 2.298765 2.301013 4.193316 6.988172 3.729318 1.464321 5.177817 6.051431 2.835651 2.429536 2.420777 8.280861 1.389119 0.000000 4.940229 5.010910 2.727419 3.584091 3.686259 6.343103 4.277164 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13259 0.85893 0.98206 0.90938 1.14692 1.11716 1.08821 0.29033 0.29458 0.35168 1.13255 0.85901 0.97305 0.91796 0.93330 1.31950 1.11253 0.17012 0.43430 0.38998 1.13259 0.85894 0.98091 0.90439 1.33816 0.98587 1.02910 0.41316 0.22532 0.32455 1.13259 0.85894 0.98155 0.90575 1.20252 1.06919 1.08016 0.33182 0.27223 0.35146 1.15912 0.83112 0.82045 0.74737 0.95734 1.03519 1.11806 0.06592 0.24865 0.39216 1.15917 0.83114 0.81694 0.77123 0.97476 0.95514 1.16814 0.16517 0.14642 0.42766 1.15947 0.83054 0.89817 0.55775 0.97041 1.01983 1.00165 0.05841 0.18523 0.27600 1.15947 0.83053 0.90013 0.55312 1.02932 0.97379 0.98779 0.18528 0.09693 0.25528 1.17434 0.81419 0.73247 0.63893 0.85361 0.85755 0.91525 0.11267 0.11909 0.16878 1.17433 0.81424 0.73114 0.64423 0.87737 0.86815 0.88270 0.12903 0.17983 0.13432 1.17440 0.81398 0.77191 0.31001 0.85970 0.91390 0.79872 -0.04657 -0.08913 0.11961 1.17422 0.81395 0.75209 0.37190 0.92674 0.81011 0.88529 -0.13106 -0.01080 0.19808 1.17427 0.81410 0.74720 0.52772 0.93913 0.88756 0.82776 0.07876 0.06839 0.21707 1.17442 0.81410 0.77096 0.29756 0.82452 0.94726 0.79795 -0.07978 -0.18322 0.18100 1.17436 0.81396 0.75354 0.61472 0.93460 0.92622 0.76090 0.19068 0.17159 0.18671 1.17428 0.81401 0.76069 0.35406 0.79291 0.93418 0.88597 -0.04702 -0.22676 0.14261 1.17439 0.81397 0.75666 0.57476 0.93042 0.91474 0.76988 0.14057 0.15444 0.19534 1.17428 0.81415 0.74793 0.49917 0.92555 0.90891 0.82177 0.09972 0.11197 0.25370 1.17430 0.81413 0.74747 0.52746 0.91216 0.91846 0.81727 0.11522 0.15464 0.24841 1.17440 0.81410 0.75582 0.52058 0.90809 0.94139 0.76766 0.00759 0.11966 0.22233 1.17440 0.81413 0.75836 0.50179 0.91601 0.93438 0.76580 0.05508 0.06649 0.21026 1.17435 0.81419 0.75183 0.51109 0.92720 0.90800 0.79886 0.15752 -0.01737 0.24252 0.51394 0.28170 0.50557 0.22982 0.51008 0.24385 0.50944 0.25913 0.46162 0.16849 0.50199 0.20816 0.51556 0.25494 0.49246 0.17964 0.50404 0.20864 0.52252 0.24648 0.51942 0.25134 0.51914 0.25460 0.51867 0.25230 0.51947 0.24680 -6.7928 3.0777 -1.9482 7.7078 -169.7625 -128.2312 -130.7780 1.0690 2.9414 7.4953 -26.8386 14.6927 12.1459 1.0690 2.9414 7.4953 -336.6853 -3.1121 -21.7874 -53.7286 -52.4803 49.7029 16.5293 -9.2094 -26.5392 10.6852 -14432.7957 -1461.1378 -509.4445 -225.7411 222.7133 -6.3013 283.8760 212.2344 236.0366 -2351.2613 -2325.2954 -351.4450 218.2286 43.4141 -14.6447 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 0 288.1741999999998 AuxInfo=1/0/N:22,20,21,18,19,17,13,10,9,15,14,16,11,12,6,5,8,7,3,4,1,2/E:(2,3)(4,5)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:36O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5;s6s9;s5;s7s11;s11;s6;s12;s8s15;s13s16;s14;s14;s18;s19;s20s21;s9;s9;s10;s10;s5;s6;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276433 0.000000 6.264882 7.176967 0.000000 4.785625 6.312842 2.286481 0.000000 4.246972 2.622740 6.394902 6.419436 0.000000 6.445647 4.614700 8.404100 8.661600 3.079971 0.000000 1.287522 1.314451 6.062221 5.028849 2.962091 5.275785 0.000000 5.012732 6.105123 1.295439 1.292462 5.698366 7.880926 4.919804 0.000000 5.711201 3.948958 7.139179 7.536555 1.467022 2.529647 4.424749 6.655550 0.000000 6.463181 4.767172 7.509281 8.052270 2.528342 1.455117 5.217765 7.126824 1.563931 0.000000 3.709732 2.865538 5.057222 5.077329 1.367885 4.016582 2.552732 4.330624 2.522187 3.332599 0.000000 2.376773 2.389967 4.793571 4.182943 2.471292 5.021616 1.463929 3.771495 3.854156 4.614972 1.453923 0.000000 4.834387 4.298717 4.162929 4.805208 2.451426 4.564859 3.826700 3.772343 2.976703 3.537875 1.441223 2.458323 0.000000 7.258992 5.211829 9.746668 9.927052 3.987675 1.404919 6.113469 9.185125 3.307575 2.532445 5.133100 6.088709 5.801865 0.000000 2.724265 3.638264 3.635182 2.772941 3.755642 6.182575 2.441994 2.479498 5.022749 5.678258 2.500722 1.410431 2.831958 7.348728 0.000000 4.123756 4.811947 2.367840 2.374007 4.227384 6.503893 3.735085 1.471040 5.217529 5.756132 2.859613 2.425954 2.431973 7.775909 1.399493 0.000000 5.008945 5.086659 2.772255 3.659863 3.725461 5.801385 4.287764 2.499328 4.367795 4.827139 2.478253 2.825428 1.391096 7.095710 2.456744 1.422410 0.000000 8.142683 5.985197 10.418860 10.747486 4.506262 2.480248 6.940712 9.929610 3.490186 2.995935 5.757589 6.857080 6.322249 1.425837 8.146060 8.496019 7.683320 0.000000 7.534339 5.545586 10.630941 10.592138 4.941698 2.441651 6.529603 9.973839 4.552341 3.811709 6.033930 6.755523 6.853005 1.426823 8.014271 8.593360 8.080031 2.451493 0.000000 9.139760 6.913968 11.801021 12.052733 5.741119 3.759881 7.990140 11.275594 4.796486 4.407461 7.043669 8.066682 7.688001 2.460234 9.399277 9.829447 9.058123 1.412432 2.816720 0.000000 8.601365 6.535656 11.983020 11.910565 6.083136 3.733895 7.633782 11.309734 5.609153 4.992593 7.265882 7.976763 8.123459 2.462425 9.281507 9.908723 9.390713 2.824723 1.407303 2.434751 0.000000 9.360984 7.172024 12.535333 12.601830 6.440565 4.263831 8.313822 11.921980 5.726137 5.249212 7.723116 8.579950 8.505513 2.859413 9.925782 10.483961 9.843512 2.460157 2.454962 1.412433 1.416506 0.000000 6.235846 4.690621 6.807956 7.466933 2.125579 3.460481 4.978499 6.479147 1.106500 2.200360 2.763229 4.176585 2.753188 4.235820 5.161003 5.112427 4.078364 4.194271 5.556889 5.472999 6.566376 6.546578 0.000000 6.094253 4.084222 8.136206 8.412898 2.081014 2.741350 4.823693 7.596205 1.103381 2.184504 3.353112 4.533146 3.992396 3.029921 5.805177 6.142354 5.375271 2.905093 4.241183 4.051086 5.086613 5.023636 1.779067 0.000000 6.335025 4.967290 6.684155 7.352664 2.760216 2.088779 5.154628 6.383411 2.191736 1.105302 3.101072 4.337910 2.999267 3.393901 5.193850 5.098885 4.127225 4.029504 4.518298 5.432959 5.800343 6.197421 2.575326 3.092370 0.000000 7.527559 5.789091 8.144878 8.902341 3.450437 2.113740 6.267941 7.896090 2.178331 1.108238 4.252839 5.611334 4.234206 2.770744 6.626548 6.568864 5.493209 2.784681 4.146809 4.143379 5.151546 5.166431 2.437034 2.551970 1.775959 0.000000 3.771593 1.784566 7.039395 6.752221 1.034514 3.250384 2.514634 6.201015 2.176867 3.133208 2.026259 2.585445 3.346925 3.924718 3.989061 4.750266 4.503568 4.525980 4.644717 5.613570 5.705516 6.140807 2.994614 2.355420 3.504714 4.086530 0.000000 5.993452 4.362998 8.137739 8.240364 3.250488 1.018703 4.923733 7.549289 3.124688 2.132112 3.961909 4.742438 4.584206 2.078128 5.829524 6.226150 5.686662 3.374695 2.587611 4.537643 3.989827 4.799042 4.080359 3.482468 2.326017 2.952530 3.313893 0.000000 5.821755 4.991565 4.803846 5.764514 2.694625 4.306587 4.729169 4.641815 2.631856 3.046968 2.190471 3.455024 1.092419 5.502427 3.924272 3.418211 2.144140 5.853805 6.693378 7.235186 7.922112 8.173317 2.140504 3.674608 2.530286 3.504538 3.713344 4.519055 0.000000 2.357724 3.938139 3.988948 2.455981 4.639339 7.016012 2.628045 2.704671 5.986618 6.644303 3.486824 2.171789 3.925064 8.133067 1.093108 2.172679 3.450682 8.990965 8.670799 10.194545 9.910511 10.626384 6.187570 6.697164 6.180938 7.630888 4.693174 6.578481 5.017367 0.000000 6.066183 6.166852 2.423360 3.978080 4.620565 6.444291 5.379811 2.694339 5.027296 5.354572 3.475060 3.918265 2.172167 7.757247 3.433996 2.173026 1.093287 8.273654 8.807911 9.668042 10.122119 10.523998 4.569978 6.061076 4.569856 5.859413 5.477176 6.379567 2.489875 4.337099 0.000000 8.249186 6.143649 9.989705 10.496266 4.284491 2.749694 6.994163 9.594505 3.026390 2.689218 5.489101 6.726409 5.872886 2.198110 7.963939 8.176025 7.239574 1.095300 3.454202 2.166982 3.919752 3.441680 3.485305 2.466867 3.738766 2.204922 4.508772 3.756082 5.270544 8.881836 7.743289 0.000000 7.119704 5.333897 10.353718 10.183640 5.044031 2.664551 6.222924 9.648784 4.917427 4.118245 5.968625 6.513663 6.826846 2.186608 7.694598 8.328233 7.946121 3.447495 1.097749 3.914458 2.173848 3.446959 5.966311 4.789676 4.605888 4.641723 4.694948 2.367296 6.799490 8.267935 8.705252 4.367210 0.000000 9.908037 7.659947 12.392876 12.738465 6.363611 4.643381 8.735645 11.917625 5.301553 5.054564 7.677459 8.765110 8.246047 3.446990 10.094729 10.470353 9.629061 2.167584 3.912960 1.096271 3.431802 2.176932 5.812676 4.474958 6.104260 4.622888 6.293498 5.499272 7.710353 10.921938 10.187388 2.475440 5.010706 0.000000 9.005748 7.041123 12.699707 12.496527 6.906173 4.605241 8.145950 11.974180 6.571247 5.945952 8.037340 8.615843 8.959038 3.449275 9.897250 10.601786 10.180707 3.920652 2.165159 3.431731 1.095968 2.181741 7.566979 6.074126 6.679628 6.171260 6.438075 4.679965 8.832381 10.443915 10.945169 5.015717 2.489637 4.343585 0.000000 10.262373 8.065199 13.610308 13.645164 7.456074 5.358302 9.251400 12.983276 6.743481 6.322438 8.758590 9.587620 9.564129 3.953927 10.948979 11.539561 10.910235 3.452202 3.447164 2.183706 2.186774 1.094515 7.531069 5.975336 7.282067 6.188570 7.111095 5.875511 9.225405 11.625024 11.594752 4.342343 4.350679 2.516184 2.521308 0.000000 0.6488290 0.1079465 0.0976473 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. 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 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 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= 12880 NPrTT= 66934 LenC2= 10495 LenP2D= 33332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.16D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1059.73579690600 -1059.87235507459 -0.136558168593 -1053.45769782135 6.414657253248 -1059.92153024280 -6.463832421456 -1058.92087275505 1.000657487753 -1060.25335576496 -1.332483009906 -1060.25023150626 0.003124258692 -1060.27775871700 -0.027527210735 -1060.28497798124 -0.007219264242 -1060.28546891241 -0.000490931175 -1060.28548931507 -0.000020402659 -1060.28550841484 -0.000019099762 -1060.28551449537 -0.000006080530 -1060.28544016098 0.000074334384 -1060.28543682102 0.000003339957 -1060.28544118580 -0.000004364773 -1060.28544166543 -0.000000479635 -1060.28544182094 -0.000000155507 -1060.28544184918 -0.000000028241 -1060.28544185481 -0.000000005633 -1060.28544185599 -0.000000001183 -1060.28544185602 -0.000000000028 -1060.28544185611 -0.000000000091 -1060.28544186 23 1.056692938153e+03 -5.793097739109e+03 2.017210204616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.67249217e+00 1.21085105e+00 -7.66496799e-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 8 8 8 8 7 7 7 7 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 1 1 0.069798797 -0.066461546 0.020740117 -0.094757293 -0.014191273 0.016825309 0.026420721 0.085022571 -0.042414271 0.060095063 -0.074042234 0.026435820 -0.025884492 0.006108810 0.001044333 0.001552771 0.009436087 -0.013992294 0.020125353 0.062141108 -0.028632387 -0.068849249 -0.010498265 0.013520889 0.003898205 0.006753829 0.005154342 -0.001975075 -0.000064103 0.002225777 -0.001947509 -0.004547357 0.003488155 0.011871162 0.018131190 -0.009468113 -0.016375168 -0.004397568 0.004224964 0.016118803 -0.012008973 -0.000117924 0.007951487 -0.015066840 0.005319865 -0.017417639 0.007101282 -0.000636977 0.022831371 0.005102157 -0.005795217 0.003317123 0.001467969 -0.000994073 0.001531829 0.000915870 0.000111378 -0.003375434 0.009966508 0.001067661 -0.007909318 -0.008268898 0.000312452 -0.010690948 0.001730846 0.003731492 -0.002936695 -0.007404041 0.003364843 0.002879552 -0.001838718 -0.008695704 -0.001406794 0.001227345 0.005261388 -0.000822897 -0.004562446 0.002102470 0.012440986 0.007434700 -0.004974279 -0.002250128 -0.003725663 0.001104931 0.003156542 0.000269320 -0.000801093 -0.005325059 0.005804902 -0.002120701 -0.001297753 -0.002720029 0.001386320 0.004501874 0.005207295 0.000021181 0.003355727 -0.005951571 -0.001584639 -0.001036816 0.003716184 0.000774913 -0.002298225 -0.002903864 0.000104880 -0.005290874 0.001115415 0.001904193 0.094757293 0.022274355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1060.31970892179 -1060.31977536815 -0.000066446366 -1060.31977299953 0.000002368618 -1060.31978987906 -0.000016879522 -1060.31978438468 0.000005494373 -1060.31979047736 -0.000006092677 -1060.31979045492 0.000000022442 -1060.31979057882 -0.000000123903 -1060.31979061024 -0.000000031415 -1060.31979061473 -0.000000004498 -1060.31979061492 -0.000000000184 -1060.31979061501 -0.000000000095 -1060.31979061499 0.000000000019 -1060.31979061 13 1.055479639808e+03 -5.794520491584e+03 2.018692029965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815534 -18.814268 -18.803269 -18.803208 -14.227140 -14.215715 -14.066734 -14.031105 -10.019036 -10.001468 -9.988814 -9.973543 -9.969067 -9.964991 -9.963354 -9.960149 -9.957256 -9.912007 -9.911266 -9.909951 -9.908949 -9.901617 -1.122105 -1.112317 -0.966817 -0.956967 -0.916020 -0.874304 -0.839480 -0.781764 -0.772925 -0.749989 -0.719978 -0.681234 -0.676669 -0.675717 -0.649861 -0.615148 -0.585257 -0.564415 -0.562653 -0.543849 -0.522405 -0.509731 -0.498734 -0.490324 -0.485342 -0.483958 -0.473240 -0.469531 -0.462933 -0.448052 -0.444325 -0.436457 -0.434575 -0.424302 -0.411227 -0.401942 -0.395239 -0.384577 -0.381095 -0.377749 -0.364139 -0.359001 -0.343416 -0.321767 -0.321610 -0.306851 -0.287875 -0.281825 -0.275716 -0.273312 -0.270251 -0.261756 -0.255920 -0.242434 -0.232179 -0.231094 -0.182484 -0.154010 -0.140564 -0.075480 -0.051580 -0.043395 -0.027428 0.025373 0.038417 0.049614 0.059024 0.062170 0.062874 0.072153 0.084536 0.095088 0.101206 0.104594 0.112100 0.121921 0.126856 0.128847 0.136614 0.138787 0.141462 0.142876 0.148423 0.155236 0.157829 0.172361 0.181084 0.192744 0.200664 0.212140 0.215399 0.219241 0.224594 0.232823 0.243322 0.250997 0.259319 0.264251 0.269294 0.276774 0.283678 0.288770 0.289526 0.295606 0.299625 0.305026 0.312438 0.323272 0.327164 0.334219 0.341577 0.349539 0.350048 0.356655 0.361003 0.364124 0.369441 0.370938 0.375387 0.384199 0.387950 0.392516 0.402276 0.409051 0.410999 0.419026 0.429053 0.431218 0.448996 0.461307 0.466277 0.470515 0.483060 0.486476 0.502368 0.509432 0.520593 0.530840 0.540100 0.548903 0.556022 0.564958 0.568652 0.583385 0.589872 0.597451 0.610586 0.618014 0.628922 0.648629 0.655060 0.660274 0.662884 0.671430 0.677606 0.696002 0.706287 0.715666 0.727550 0.744071 0.771623 0.790794 0.797985 0.812506 0.828070 0.842772 0.868438 0.877952 0.894018 0.901977 0.920226 0.932676 0.938048 0.955443 0.960508 0.968631 0.989790 1.004114 1.011695 1.051630 1.072082 1.082122 1.094893 1.104828 1.123715 1.147214 1.167425 1.169664 1.195766 1.219153 1.265836 1.292108 1.296110 1.316524 1.345840 1.386117 1.420613 1.478749 1.506100 1.522749 1.560216 1.583162 1.718338 1.766489 22.212179 22.276719 22.487965 22.524406 22.539889 22.543197 22.552848 22.580196 22.612929 22.629852 22.666653 22.669833 22.726442 22.766228 31.322729 31.349867 31.494326 31.519904 41.438492 41.445783 41.533591 41.561473 29.116940 29.116665 29.116762 29.116975 22.047044 22.046826 22.044735 22.046516 15.956318 15.953925 15.953865 15.957942 15.958739 15.952812 15.954029 15.957598 15.954166 15.956109 15.956272 15.955298 15.955196 15.956288 2.476111 2.488705 2.765715 2.812525 1.880585 1.831218 1.680886 1.882088 1.570264 1.763934 1.641281 1.600102 2.032623 1.740761 1.797170 1.582344 1.552275 1.639123 1.844219 1.528200 1.766433 1.808354 1.723170 1.585382 1.638570 1.858243 1.707524 1.784550 1.604991 2.377812 1.271127 1.399082 1.357553 1.908949 1.612817 1.347021 1.345672 1.231562 1.321615 1.258145 1.412345 1.282499 1.088886 1.365305 1.389313 1.369703 1.509931 2.267161 2.194368 1.488381 2.410990 2.399255 2.584745 2.583681 1.694546 1.134771 1.514219 2.453084 2.433470 1.716181 2.045120 1.357601 1.521869 2.436053 1.375202 1.876206 1.713293 1.603971 2.780080 1.871278 1.558021 1.293142 1.634650 1.801269 1.611239 1.658894 1.550253 1.256664 1.736763 1.607548 2.101137 1.986585 1.787316 1.371507 1.666496 2.141600 1.615926 2.087481 1.973676 1.778474 1.260807 1.898126 1.497787 1.605867 1.261017 1.365467 2.253215 1.479614 1.484077 1.475780 1.749278 1.696093 1.639351 1.578063 1.929707 1.749892 1.673554 1.546967 1.425605 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0.20204 0.51845 0.26300 0.51517 0.26741 0.51651 0.26202 0.51606 0.25890 0.51561 0.25501 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 O O O O N N N N 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 H H -0.189340 -0.258930 -0.214112 -0.205773 -0.353238 -0.412035 0.022455 0.015652 -0.427694 -0.428479 0.325688 0.252492 -0.273008 0.468955 -0.505625 0.447557 -0.416184 -0.357016 -0.422292 -0.224994 -0.192015 -0.270156 0.221730 0.270834 0.245881 0.229895 0.357508 0.299555 0.250724 0.337332 0.292777 0.218551 0.217421 0.221469 0.225037 0.229378 0.00000 -2.27193230e+00 1.71317813e+00 -5.44993423e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7747 4.3545 -1.3852 7.3639 -171.0131 -125.2029 -135.7681 4.2276 4.0403 9.3347 -27.0184 18.7918 8.2266 4.2276 4.0403 9.3347 -265.5574 12.0005 -20.8909 -31.7107 -13.4703 91.5648 5.5687 6.0660 -30.2843 2.6216 -13180.7984 -1288.2773 -922.4206 181.9217 439.7836 138.9265 306.4368 296.6943 297.2611 -2081.7456 -2256.5672 -405.0160 212.0563 62.1821 26.5340 0 -1060.3197906 3.714E-9 1.783E-5 -20.0875184,13.9712416,6.1162769,3.1431078,3.003884,6.9401561 C01 [X(C14H14N4O4)] -2.2719323 1.7131781 -0.5449934 @ 0.000039397 -0.000019080 0.000023135 0.000045680 0.000007376 -0.000003691 0.000011729 0.000012261 -0.000029211 0.000017885 -0.000029433 0.000000414 0.000011820 -0.000025159 0.000007750 0.000010648 -0.000017135 -0.000026118 -0.000099938 0.000001106 0.000002940 -0.000015635 0.000009856 0.000036840 -0.000014183 0.000003675 -0.000015800 0.000010903 0.000034193 0.000016812 -0.000006913 -0.000017260 0.000031609 0.000027381 0.000041546 -0.000023750 0.000002528 0.000002750 -0.000009312 -0.000017389 -0.000025272 0.000046605 -0.000004929 -0.000011579 0.000006498 -0.000022798 -0.000001762 -0.000003893 0.000006556 0.000001155 -0.000003267 0.000003272 0.000004761 -0.000009354 0.000018327 0.000002221 -0.000005681 -0.000008351 0.000010407 -0.000001241 -0.000008463 0.000000620 -0.000000950 0.000009087 -0.000000423 -0.000000362 0.000005072 0.000007463 -0.000003841 0.000005284 -0.000005936 -0.000009475 -0.000017878 -0.000019972 0.000005438 -0.000000525 0.000008971 -0.000006843 0.000003263 0.000021656 -0.000012759 -0.000010977 0.000001072 -0.000011859 0.000005751 0.000001280 0.000006668 -0.000001735 -0.000000598 0.000005659 -0.000001277 -0.000004410 -0.000003889 0.000000187 0.000000697 -0.000015941 -0.000000177 -0.000001111 0.000006043 0.000000376 0.000001866 -0.000004530 -0.000002045 0.000002515 0.000004402 -0.000001932 0.000001684 0.000000955 288.1741999999998 AuxInfo=1/0/N:22,20,21,18,19,17,13,10,9,15,14,16,11,12,6,5,8,7,3,4,1,2/E:(2,3)(4,5)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:36O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5;s6s9;s5;s7s11;s11;s6;s12;s8s15;s13s16;s14;s14;s18;s19;s20s21;s9;s9;s10;s10;s5;s6;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000288265 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1741999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,17,13,10,9,15,14,16,11,12,6,5,8,7,3,4,1,2/E:(2,3)(4,5)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:36O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5;s6s9;s5;s7s11;s11;s6;s12;s8s15;s13s16;s14;s14;s18;s19;s20s21;s9;s9;s10;s10;s5;s6;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14826.inp" -scrdir="/scratch/" chk=000288265-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 000288265 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 16 16 16 16 14 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 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| 0.000157 0.000054 0.068825 0.028353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.540893e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.0290462035 248 584 248 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 0 288.1741999999998 AuxInfo=1/0/N:22,20,21,18,19,17,13,10,9,15,14,16,11,12,6,5,8,7,3,4,1,2/E:(2,3)(4,5)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:36O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5;s6s9;s5;s7s11;s11;s6;s12;s8s15;s13s16;s14;s14;s18;s19;s20s21;s9;s9;s10;s10;s5;s6;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276433 0.000000 6.264882 7.176967 0.000000 4.785624 6.312842 2.286481 0.000000 4.246972 2.622740 6.394902 6.419436 0.000000 6.445648 4.614700 8.404099 8.661600 3.079971 0.000000 1.287523 1.314451 6.062221 5.028849 2.962091 5.275785 0.000000 5.012732 6.105124 1.295439 1.292461 5.698366 7.880926 4.919804 0.000000 5.711201 3.948957 7.139179 7.536555 1.467022 2.529647 4.424748 6.655550 0.000000 6.463181 4.767172 7.509280 8.052270 2.528342 1.455117 5.217765 7.126824 1.563931 0.000000 3.709732 2.865538 5.057222 5.077329 1.367885 4.016581 2.552731 4.330624 2.522186 3.332599 0.000000 2.376773 2.389967 4.793571 4.182942 2.471292 5.021616 1.463929 3.771495 3.854156 4.614972 1.453924 0.000000 4.834387 4.298717 4.162929 4.805208 2.451425 4.564859 3.826700 3.772343 2.976703 3.537875 1.441223 2.458323 0.000000 7.258993 5.211829 9.746669 9.927053 3.987676 1.404919 6.113469 9.185126 3.307575 2.532445 5.133100 6.088710 5.801865 0.000000 2.724264 3.638264 3.635182 2.772941 3.755641 6.182574 2.441994 2.479499 5.022748 5.678257 2.500722 1.410430 2.831958 7.348728 0.000000 4.123756 4.811948 2.367840 2.374007 4.227383 6.503893 3.735085 1.471041 5.217529 5.756132 2.859614 2.425954 2.431973 7.775910 1.399494 0.000000 5.008945 5.086660 2.772255 3.659863 3.725461 5.801385 4.287764 2.499328 4.367795 4.827140 2.478254 2.825428 1.391096 7.095711 2.456744 1.422409 0.000000 8.142683 5.985197 10.418860 10.747486 4.506262 2.480248 6.940712 9.929610 3.490186 2.995936 5.757588 6.857080 6.322249 1.425836 8.146059 8.496019 7.683320 0.000000 7.534339 5.545586 10.630942 10.592138 4.941698 2.441651 6.529603 9.973840 4.552342 3.811710 6.033930 6.755524 6.853006 1.426823 8.014270 8.593361 8.080032 2.451493 0.000000 9.139760 6.913968 11.801021 12.052733 5.741119 3.759881 7.990139 11.275594 4.796486 4.407461 7.043669 8.066682 7.688001 2.460233 9.399276 9.829447 9.058123 1.412432 2.816719 0.000000 8.601366 6.535656 11.983020 11.910565 6.083136 3.733895 7.633781 11.309734 5.609153 4.992592 7.265881 7.976764 8.123459 2.462425 9.281507 9.908723 9.390713 2.824723 1.407302 2.434750 0.000000 9.360984 7.172024 12.535333 12.601830 6.440566 4.263832 8.313821 11.921981 5.726137 5.249212 7.723115 8.579951 8.505513 2.859412 9.925782 10.483962 9.843512 2.460157 2.454962 1.412433 1.416506 0.000000 6.235846 4.690621 6.807956 7.466933 2.125579 3.460481 4.978499 6.479148 1.106500 2.200360 2.763229 4.176585 2.753189 4.235820 5.161003 5.112427 4.078365 4.194271 5.556890 5.472998 6.566375 6.546578 0.000000 6.094253 4.084222 8.136205 8.412898 2.081015 2.741350 4.823693 7.596205 1.103380 2.184504 3.353112 4.533146 3.992395 3.029921 5.805176 6.142354 5.375271 2.905093 4.241184 4.051086 5.086613 5.023637 1.779066 0.000000 6.335025 4.967290 6.684155 7.352664 2.760216 2.088779 5.154627 6.383411 2.191737 1.105302 3.101072 4.337910 2.999267 3.393902 5.193849 5.098884 4.127226 4.029505 4.518298 5.432959 5.800344 6.197421 2.575327 3.092370 0.000000 7.527559 5.789091 8.144878 8.902341 3.450438 2.113740 6.267941 7.896090 2.178332 1.108239 4.252839 5.611335 4.234206 2.770745 6.626548 6.568864 5.493209 2.784681 4.146810 4.143378 5.151546 5.166431 2.437034 2.551970 1.775960 0.000000 3.771593 1.784566 7.039395 6.752220 1.034514 3.250384 2.514633 6.201015 2.176867 3.133208 2.026259 2.585445 3.346925 3.924718 3.989060 4.750266 4.503568 4.525980 4.644717 5.613570 5.705516 6.140808 2.994614 2.355420 3.504715 4.086530 0.000000 5.993452 4.362998 8.137739 8.240364 3.250488 1.018703 4.923733 7.549290 3.124688 2.132112 3.961908 4.742438 4.584206 2.078128 5.829524 6.226150 5.686662 3.374695 2.587611 4.537643 3.989827 4.799042 4.080358 3.482467 2.326017 2.952530 3.313893 0.000000 5.821755 4.991565 4.803846 5.764513 2.694624 4.306587 4.729168 4.641815 2.631856 3.046968 2.190470 3.455024 1.092418 5.502427 3.924271 3.418211 2.144140 5.853805 6.693378 7.235186 7.922111 8.173317 2.140505 3.674607 2.530286 3.504538 3.713343 4.519055 0.000000 2.357725 3.938139 3.988947 2.455981 4.639339 7.016012 2.628045 2.704671 5.986618 6.644303 3.486824 2.171789 3.925065 8.133068 1.093108 2.172679 3.450682 8.990965 8.670800 10.194545 9.910512 10.626384 6.187571 6.697164 6.180938 7.630889 4.693174 6.578481 5.017367 0.000000 6.066183 6.166853 2.423360 3.978080 4.620565 6.444291 5.379811 2.694339 5.027296 5.354572 3.475061 3.918265 2.172167 7.757248 3.433997 2.173026 1.093287 8.273654 8.807912 9.668042 10.122119 10.523998 4.569979 6.061076 4.569856 5.859414 5.477176 6.379567 2.489875 4.337098 0.000000 8.249186 6.143649 9.989705 10.496266 4.284491 2.749694 6.994162 9.594506 3.026391 2.689219 5.489101 6.726409 5.872886 2.198110 7.963938 8.176025 7.239574 1.095300 3.454203 2.166982 3.919751 3.441680 3.485304 2.466866 3.738766 2.204922 4.508771 3.756082 5.270544 8.881837 7.743290 0.000000 7.119704 5.333897 10.353717 10.183640 5.044031 2.664551 6.222923 9.648784 4.917426 4.118245 5.968624 6.513663 6.826846 2.186608 7.694597 8.328233 7.946121 3.447495 1.097749 3.914458 2.173848 3.446959 5.966310 4.789676 4.605888 4.641722 4.694948 2.367295 6.799490 8.267935 8.705252 4.367210 0.000000 9.908037 7.659947 12.392876 12.738465 6.363611 4.643381 8.735645 11.917625 5.301553 5.054563 7.677458 8.765111 8.246047 3.446989 10.094728 10.470353 9.629061 2.167584 3.912960 1.096271 3.431802 2.176932 5.812675 4.474958 6.104259 4.622887 6.293498 5.499271 7.710352 10.921938 10.187388 2.475439 5.010705 0.000000 9.005748 7.041123 12.699706 12.496527 6.906173 4.605241 8.145949 11.974180 6.571247 5.945951 8.037340 8.615843 8.959038 3.449274 9.897250 10.601786 10.180707 3.920652 2.165158 3.431731 1.095968 2.181741 7.566978 6.074125 6.679628 6.171260 6.438075 4.679965 8.832381 10.443915 10.945169 5.015716 2.489637 4.343584 0.000000 10.262374 8.065199 13.610308 13.645163 7.456074 5.358302 9.251399 12.983276 6.743480 6.322438 8.758589 9.587620 9.564129 3.953926 10.948978 11.539560 10.910235 3.452202 3.447163 2.183706 2.186774 1.094514 7.531068 5.975336 7.282067 6.188570 7.111095 5.875510 9.225405 11.625024 11.594752 4.342342 4.350678 2.516183 2.521307 0.000000 C14H14N4O4 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 0 288.1741999999998 AuxInfo=1/0/N:22,20,21,18,19,17,13,10,9,15,14,16,11,12,6,5,8,7,3,4,1,2/E:(2,3)(4,5)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:36O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5;s6s9;s5;s7s11;s11;s6;s12;s8s15;s13s16;s14;s14;s18;s19;s20s21;s9;s9;s10;s10;s5;s6;s13;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6488290 0.1079465 0.0976473 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= 12880 NPrTT= 66934 LenC2= 10495 LenP2D= 33332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.16D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1059.72757365612 -1059.75341054317 -0.025836887049 -1045.65630288125 14.097107661924 -1059.28553031654 -13.629227435290 -1058.83045856327 0.455071753271 -1060.26899264311 -1.438534079841 -1060.12117523742 0.147817405685 -1059.36817356578 0.753001671642 -1059.36811752780 0.000056037976 -1055.69990438041 3.668213147389 -1046.22289316695 9.477011213463 -1057.34104972806 -11.118156561106 -1057.92712507311 -0.586075345057 -1060.09814450028 -2.171019427163 -1059.25623659324 0.841907907033 -1060.18385373702 -0.927617143771 -1060.17418441710 0.009669319917 -1060.30593345036 -0.131749033260 -1060.31374444340 -0.007810993038 -1060.31936198750 -0.005617544102 -1060.31977858210 -0.000416594597 -1060.31979950884 -0.000020926747 -1060.31980882940 -0.000009320557 -1060.31981000359 -0.000001174185 -1060.31981045771 -0.000000454120 -1060.31981054580 -0.000000088091 -1060.31981056498 -0.000000019178 -1060.31981056943 -0.000000004457 -1060.31981056974 -0.000000000307 -1060.31981056979 -0.000000000049 -1060.31981056981 -0.000000000025 -1060.31981056982 -0.000000000010 -1060.31981057 32 1.055479523100e+03 -5.794520470995e+03 2.018692091121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408974. 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= 30876 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= 1.34D-14 1.00D-09 XBig12= 1.64D+03 2.42D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.12D+03 9.43D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 2.56D+00 2.38D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.66D-03 4.72D-03. 88 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 4.83D-07 5.82D-05. 20 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 6.79D-11 1.27D-06. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.93D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 542 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.308 -18.475 209.710 35.892 16.825 118.278 762.566 -24.716 551.943 127.430 53.127 223.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3177.300S 2018-04-14T18:24:41.000+02:00 -18.81553 -18.81427 -18.80327 -18.80321 -14.22714 -14.21572 -14.06673 -14.03110 -10.01903 -10.00146 -9.98882 -9.97354 -9.96907 -9.96500 -9.96336 -9.96016 -9.95726 -9.91201 -9.91126 -9.90995 -9.90895 -9.90162 -1.12210 -1.11232 -0.96682 -0.95697 -0.91602 -0.87430 -0.83948 -0.78176 -0.77293 -0.74999 -0.71998 -0.68123 -0.67667 -0.67572 -0.64986 -0.61515 -0.58525 -0.56442 -0.56265 -0.54385 -0.52240 -0.50973 -0.49874 -0.49033 -0.48534 -0.48396 -0.47324 -0.46953 -0.46294 -0.44805 -0.44432 -0.43646 -0.43458 -0.42430 -0.41123 -0.40194 -0.39524 -0.38458 -0.38109 -0.37775 -0.36414 -0.35900 -0.34342 -0.32177 -0.32161 -0.30685 -0.28787 -0.28182 -0.27572 -0.27331 -0.27025 -0.26175 -0.25592 -0.24243 -0.23218 -0.23109 -0.18248 -0.15401 -0.14056 -0.07548 -0.05158 -0.04340 -0.02742 0.02538 0.03842 0.04962 0.05902 0.06217 0.06287 0.07216 0.08454 0.09508 0.10121 0.10459 0.11210 0.12191 0.12686 0.12885 0.13661 0.13879 0.14146 0.14287 0.14842 0.15524 0.15783 0.17236 0.18109 0.19275 0.20066 0.21215 0.21540 0.21924 0.22460 0.23280 0.24332 0.25100 0.25930 0.26425 0.26929 0.27677 0.28368 0.28876 0.28955 0.29560 0.29962 0.30503 0.31242 0.32330 0.32716 0.33422 0.34158 0.34951 0.35002 0.35665 0.36100 0.36411 0.36943 0.37089 0.37537 0.38421 0.38793 0.39250 0.40226 0.40904 0.41098 0.41899 0.42905 0.43120 0.44897 0.46129 0.46628 0.47051 0.48305 0.48645 0.50236 0.50943 0.52060 0.53082 0.54009 0.54891 0.55603 0.56496 0.56865 0.58339 0.58988 0.59744 0.61060 0.61801 0.62889 0.64868 0.65508 0.66028 0.66290 0.67144 0.67761 0.69600 0.70629 0.71567 0.72757 0.74412 0.77160 0.79082 0.79798 0.81250 0.82808 0.84277 0.86845 0.87795 0.89402 0.90198 0.92023 0.93270 0.93806 0.95544 0.96051 0.96865 0.98977 1.00413 1.01172 1.05161 1.07206 1.08211 1.09489 1.10483 1.12372 1.14719 1.16741 1.16966 1.19578 1.21915 1.26583 1.29211 1.29611 1.31653 1.34581 1.38612 1.42061 1.47874 1.50610 1.52275 1.56022 1.58316 1.71833 1.76649 22.21218 22.27671 22.48797 22.52441 22.53989 22.54319 22.55284 22.58020 22.61293 22.62985 22.66665 22.66983 22.72644 22.76622 31.32273 31.34987 31.49433 31.51991 41.43849 41.44578 41.53359 41.56147 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 O O O O N N N N 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 H H -0.189345 -0.258925 -0.214109 -0.205769 -0.353320 -0.412023 0.022444 0.015681 -0.427613 -0.428666 0.325900 0.252516 -0.273150 0.468894 -0.505699 0.447485 -0.416132 -0.356986 -0.422277 -0.225041 -0.192015 -0.270122 0.221729 0.270817 0.245942 0.229925 0.357509 0.299544 0.250745 0.337354 0.292778 0.218570 0.217432 0.221501 0.225060 0.229366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N N N C C C C C C C C C C C C C C -0.189345 -0.258925 -0.214109 -0.205769 0.004189 -0.112479 0.022444 0.015681 0.064933 0.047202 0.325900 0.252516 -0.022404 0.468894 -0.168345 0.447485 -0.123354 -0.138416 -0.204845 -0.003540 0.033045 -0.040756 0.00000 -2.26966794e+00 -1.75737966e+00 -3.93214559e-01 3.77307850e+02 -1.84746353e+01 2.09709990e+02 3.58923160e+01 1.68245554e+01 1.18278155e+02 -2.9196 -0.0005 -0.0004 0.0005 4.3668 10.4108 18.0248 20.4929 37.9028 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 17.9710 20.3090 37.8777 54.0091 57.4959 67.4291 75.6837 99.3966 159.9392 165.3166 182.8587 222.9154 245.7388 272.8288 311.9622 323.9667 335.6253 373.3240 384.4887 407.0818 408.1091 434.2981 454.6902 495.9361 508.1660 512.1015 524.3266 575.0986 610.7122 615.2932 635.2701 652.4997 664.6587 692.3128 704.8510 726.7175 751.3663 754.9248 760.4760 774.8734 803.5526 815.8068 827.4689 860.4169 873.3316 883.5039 910.2384 956.4096 969.2384 977.9009 977.9943 992.7702 1024.0503 1045.7111 1058.8129 1083.3534 1090.3663 1109.7707 1120.8422 1150.2447 1168.3936 1172.0030 1192.4474 1211.0042 1232.6418 1250.4435 1266.7532 1295.2964 1308.8018 1328.9609 1337.0590 1345.4344 1359.8675 1363.6281 1385.1732 1387.4818 1432.4904 1452.2606 1470.3635 1479.9987 1484.8916 1492.2341 1509.9551 1530.0264 1582.7280 1593.5984 1622.7357 1630.3390 2980.5796 3004.0481 3051.4870 3078.6463 3112.7509 3124.0624 3139.6405 3146.8674 3168.8148 3168.9736 3186.3499 3188.4456 3316.5267 3580.1578 7.0086 6.5391 4.6005 5.9242 12.5610 5.8631 7.5238 7.0322 9.3176 5.3580 5.4094 3.9400 4.4455 3.6554 6.0912 5.7687 7.8074 1.1666 8.2488 2.9338 3.8303 3.4670 3.3757 3.3693 4.9948 3.2790 2.9596 3.6607 5.8234 6.3455 5.5717 6.9208 8.1035 1.8536 7.6298 4.2062 8.3524 1.8453 4.5136 3.6270 1.4049 1.2658 1.3955 3.3750 1.4953 4.4986 2.2939 1.3629 1.4046 1.9682 2.3106 1.3241 2.2786 2.5337 2.0492 2.6741 1.9972 4.4771 2.6000 1.3719 8.7645 1.0665 1.1091 3.7133 1.3851 1.5840 1.2695 1.8244 2.4344 1.4608 1.3812 3.5169 1.4015 3.8382 3.5256 4.0559 2.1537 5.0256 1.1399 1.4347 1.8616 1.7482 2.3136 3.7284 4.1525 5.0154 6.3235 7.0087 1.0634 1.0629 1.1003 1.1008 1.0877 1.0856 1.0911 1.0955 1.0878 1.1009 1.0922 1.0966 1.0789 1.0772 0.0013 0.0016 0.0039 0.0102 0.0245 0.0157 0.0254 0.0409 0.1404 0.0863 0.1066 0.1154 0.1582 0.1603 0.3493 0.3567 0.5182 0.0958 0.7185 0.2865 0.3759 0.3853 0.4112 0.4883 0.7599 0.5066 0.4794 0.7134 1.2797 1.4154 1.3248 1.7361 2.1092 0.5234 2.2334 1.3088 2.7782 0.6196 1.5380 1.2831 0.5345 0.4963 0.5630 1.4721 0.6720 2.0689 1.1198 0.7345 0.7775 1.1090 1.3021 0.7689 1.4079 1.6324 1.3535 1.8492 1.3990 3.2487 1.9245 1.0694 7.0495 0.8632 0.9292 3.2085 1.2399 1.4593 1.2002 1.8034 2.4570 1.5201 1.4548 3.7509 1.5270 4.2050 3.9856 4.6004 2.6039 6.2450 1.4520 1.8516 2.4184 2.2936 3.1080 5.1424 6.1288 7.5043 9.8108 10.9759 5.5658 5.6515 6.0363 6.1471 6.2093 6.2423 6.3371 6.3919 6.4354 6.5137 6.5335 6.5685 6.9918 8.1347 0.4426 1.4985 1.0442 1.5830 0.4625 0.8166 0.2840 1.7056 2.2091 3.0083 1.2708 5.7149 3.7291 1.9442 1.0060 0.8712 0.2175 107.3969 6.2063 3.5660 13.5448 2.4684 1.9392 10.3118 10.4896 2.7915 2.4970 2.0636 2.0022 0.9788 17.2202 15.3738 18.8235 41.5704 11.5290 0.3875 0.8867 94.0876 14.6691 21.9363 110.5487 4.1750 4.6945 1.6358 8.5424 11.6792 6.7749 0.0339 25.1005 1.9348 1.0325 0.2364 2.7885 17.0906 23.9463 4.5856 13.8814 41.1979 49.9416 22.7211 372.4104 9.5573 13.1373 516.7619 46.7573 46.3196 15.2122 80.8220 105.6381 46.6742 40.4701 144.2025 88.4689 43.6348 15.7280 31.4711 7.7933 7.8613 11.1013 37.7579 14.9865 15.7012 226.2363 66.6475 105.1275 8.1515 385.9155 160.0170 30.3983 44.9046 24.7363 20.7015 14.8503 12.3474 11.4080 46.2431 3.0158 20.0985 12.0203 13.9754 102.8035 15.9564 8 8 8 8 7 7 7 7 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 1 1 -0.15 -0.04 0.10 -0.13 -0.11 0.14 0.08 0.09 -0.13 0.00 0.10 -0.12 -0.03 -0.12 0.09 -0.01 -0.08 0.08 -0.11 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