Gaussian 09 GINC-KIMIK2072 CBGUSER 000234970 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.16129999999987 0 1 AuxInfo=1/0/N:17,18,9,10,8,11,16,14,7,13,15,12,6,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:35ONN2N2NN2CCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s2s4;s3s12;s2s3;s5s6s13;s4s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9941.inp" -scrdir="/scratch/" chk=000234970.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234970 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 16 17 17 17 18 18 18 7 11 7 12 14 13 14 12 16 15 17 18 15 16 8 19 9 20 21 10 22 23 11 24 25 26 27 13 15 28 29 30 31 32 33 34 35 1.4486 1.4456 1.4762 1.4001 1.4341 1.4081 1.3362 1.3735 1.3615 1.3664 1.4774 1.4801 1.3921 1.3656 1.5366 1.1195 1.5324 1.1082 1.1077 1.5336 1.107 1.1077 1.5292 1.1057 1.1085 1.1041 1.1059 1.4394 1.4337 1.0823 1.1034 1.1081 1.1084 1.0992 1.1071 1.0989 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 7 7 12 13 12 15 15 17 15 1 1 1 2 2 8 7 7 7 9 9 20 8 8 8 10 10 22 9 9 9 11 11 24 1 1 1 10 10 26 2 2 4 3 3 12 2 2 3 5 5 6 4 4 6 5 5 5 30 30 31 5 5 5 33 33 34 1 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 14 14 14 16 17 18 18 16 2 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 4 13 13 12 15 15 3 28 28 6 13 13 6 29 29 30 31 32 31 32 32 33 34 35 34 35 35 113.5753 126.1291 127.5222 106.2923 106.2337 112.8674 121.1853 120.3201 118.494 119.3286 102.0625 111.0087 109.1065 111.5193 109.7842 112.8179 109.729 110.354 109.7888 110.0349 110.9387 105.9396 110.3763 109.8269 110.2443 110.1518 110.31 105.8383 110.4768 110.6207 109.6818 110.1809 109.6478 106.1384 111.3799 108.4114 101.3442 112.3401 112.8175 109.946 128.9071 105.8421 125.2406 109.6975 133.4421 116.8601 111.9256 120.8425 127.2222 117.6771 124.3599 117.963 127.7386 116.6284 115.6331 110.7328 110.7403 111.2471 106.6499 108.681 108.6452 110.4192 111.2173 110.4471 108.9553 106.7955 108.8853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 11 11 11 7 7 7 12 12 12 14 14 14 7 7 14 14 7 7 12 12 14 14 13 13 16 16 12 12 17 17 18 18 15 15 15 18 18 18 15 15 15 17 17 17 16 16 15 15 1 1 1 2 2 2 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 2 2 4 4 3 3 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 7 7 7 11 11 11 7 7 7 7 7 7 12 12 12 12 14 14 14 14 13 13 14 14 12 12 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 2 8 19 10 26 27 1 8 19 1 8 19 4 13 4 13 3 28 3 28 12 15 2 28 2 13 6 29 6 13 6 13 30 31 32 30 31 32 33 34 35 33 34 35 5 13 4 29 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 3 15 3 15 5 6 5 6 -177.2863 -58.3475 66.5891 57.4913 -66.6015 177.7096 -139.7597 101.6637 -24.1282 37.1274 -81.4492 152.7589 -2.7808 178.3481 179.7909 0.9199 -178.2589 0.6875 -0.878 178.0684 0.1771 179.9862 0.4279 -178.4361 -179.0987 -0.4285 0.1899 -179.8309 179.7409 -0.3473 0.0379 179.9497 59.5407 -58.5539 -179.4865 -120.7511 121.1543 0.2217 -60.1173 178.7957 57.7781 120.1718 -0.9151 -121.9327 -179.946 0.1364 -0.0584 179.9622 56.0419 -65.3735 178.2175 169.1246 47.7092 -68.6998 -66.7765 171.8081 55.3991 -54.5105 -176.1505 67.6052 67.0963 -54.5437 -170.7879 -175.9986 62.3614 -53.8828 53.9091 176.1836 -67.0722 175.3565 -62.3689 54.3753 -68.1681 54.1065 170.8507 -54.489 67.3535 -167.6852 -177.0213 -55.1788 69.7825 66.5124 -171.6451 -46.6838 -0.7078 179.4475 -179.6322 0.5231 -0.0534 179.8582 179.7452 -0.3433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8934 LenP2D= 29090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.58D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00174 0.00458 0.00540 0.00603 0.00708 0.00860 0.01092 0.01609 0.01663 0.01712 0.01826 0.01860 0.01965 0.02153 0.02634 0.02916 0.03891 0.04112 0.04690 0.04723 0.04972 0.05038 0.05152 0.05414 0.05741 0.06095 0.06207 0.07203 0.07339 0.07423 0.07456 0.07465 0.07796 0.07955 0.08109 0.08330 0.09526 0.11412 0.11789 0.12049 0.14225 0.14956 0.15763 0.15946 0.15992 0.16019 0.16093 0.16186 0.16756 0.17066 0.19176 0.20915 0.21841 0.23182 0.23323 0.24469 0.24920 0.25177 0.25775 0.26614 0.28089 0.28251 0.29370 0.29589 0.31601 0.32412 0.32726 0.32798 0.32841 0.32846 0.32875 0.32890 0.32952 0.32989 0.33053 0.33159 0.33224 0.33323 0.33485 0.33663 0.33770 0.34181 0.35117 0.35548 0.35781 0.37052 0.37768 0.38191 0.38889 0.42081 0.45788 0.48259 0.49737 0.51277 0.52826 0.53187 0.53841 0.59046 RFO step: Lambda=-1.04450548D-07. 1 2 3 0.00138831 0.00000162 0.00000000 0.00000148 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.78466 2.79666 2.75903 2.64667 2.64613 2.67535 2.53899 2.57822 2.58199 2.59286 2.78499 2.79121 2.61943 2.57541 2.91730 2.10010 2.92512 2.09220 2.08934 2.92388 2.08824 2.09670 2.90932 2.09200 2.09183 2.10245 2.08247 2.69258 2.71980 2.05258 2.06840 2.09241 2.07979 2.09285 2.08539 2.08302 2.08715 1.93797 2.18546 2.23503 1.86245 1.82915 1.93882 2.15181 2.07594 2.05524 2.08852 1.85113 1.93463 1.92437 1.97205 1.85659 1.92245 1.91686 1.90034 1.90277 1.92027 1.93970 1.88315 1.92628 1.92149 1.90804 1.93306 1.90957 1.86425 1.91958 1.93417 1.91705 1.90905 1.90508 1.87824 1.94479 1.90385 1.82439 1.92470 1.96123 1.90165 2.21369 1.84310 2.22633 1.92027 2.33836 2.02455 1.96975 2.13029 2.18241 2.03680 2.19436 2.05203 2.23610 2.02766 2.01942 1.92336 1.92179 1.92414 1.90299 1.88930 1.90171 1.93629 1.88957 1.93916 1.91485 1.87119 1.91284 3.08228 -1.05427 1.07916 1.04571 -1.08335 -3.11505 -2.21012 1.95023 -0.16116 0.90493 -1.21790 2.95389 -0.02497 3.12866 3.13844 0.00888 -3.12448 -0.02213 -0.00552 3.09682 0.00622 -3.13775 -0.00042 -3.10138 -3.13361 -0.00664 0.00483 -3.13608 3.12378 -0.01872 0.00387 -3.13863 2.12014 0.02023 -2.07861 -1.04289 3.14038 1.04154 -1.00096 -3.10302 1.07884 2.16111 0.05906 -2.04227 3.13905 -0.00171 -0.00097 3.13995 1.00724 -1.09642 3.13635 3.08229 0.97863 -1.07178 -1.12731 3.05221 1.00180 -0.95188 -3.09114 1.14926 1.13968 -0.99958 -3.04236 -3.05884 1.08509 -0.95769 0.93975 3.05279 -1.15736 3.07222 -1.09793 0.97511 -1.16047 0.95257 3.02560 -0.98348 1.13349 -3.02436 -3.11152 -0.99455 1.13079 1.12087 -3.04536 -0.92002 -0.00953 3.13396 -3.13897 0.00453 0.00353 -3.13897 -3.14054 0.00014 0.00000 -0.00001 0.00000 -0.00002 0.00006 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 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0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00008 -0.00002 0.00006 -0.00007 0.00023 -0.00015 -0.00006 -0.00008 0.00009 0.00009 -0.00004 0.00000 -0.00004 0.00002 0.00002 -0.00005 -0.00002 -0.00002 0.00004 -0.00001 -0.00004 0.00005 0.00009 -0.00010 0.00001 -0.00001 -0.00004 0.00006 0.00005 -0.00001 0.00009 -0.00017 -0.00004 0.00007 -0.00013 0.00009 0.00014 -0.00002 -0.00001 -0.00007 -0.00014 -0.00007 -0.00011 0.00015 0.00020 0.00016 0.00164 0.00156 0.00153 0.00087 0.00079 0.00077 -0.00112 -0.00087 -0.00049 -0.00024 0.00083 0.00097 0.00018 0.00032 -0.00013 0.00034 -0.00003 -0.00017 0.00026 -0.00004 0.00003 -0.00048 -0.00151 -0.00164 0.00000 -0.00013 0.00096 0.00115 0.00100 -0.00053 -0.00034 -0.00049 0.00334 0.00338 0.00333 0.00476 0.00480 0.00475 0.00004 0.00016 -0.00009 0.00041 -0.00011 -0.00008 -0.00004 0.00002 0.00005 0.00010 0.00002 0.00005 0.00010 0.00013 0.00009 0.00018 0.00021 0.00017 0.00026 0.00006 0.00003 0.00011 -0.00003 0.00029 0.00021 -0.00001 0.00031 0.00023 -0.00009 0.00023 0.00015 -0.00012 -0.00009 -0.00017 -0.00033 -0.00031 -0.00039 -0.00030 -0.00028 -0.00036 0.00024 -0.00014 0.00048 0.00011 -0.00053 -0.00065 -0.00003 -0.00016 2.78473 2.79660 2.75900 2.64665 2.64627 2.67536 2.53893 2.57819 2.58200 2.59282 2.78498 2.79118 2.61945 2.57545 2.91721 2.10010 2.92514 2.09220 2.08936 2.92394 2.08827 2.09668 2.90938 2.09200 2.09186 2.10248 2.08245 2.69262 2.71973 2.05259 2.06839 2.09247 2.07975 2.09283 2.08534 2.08302 2.08722 1.93796 2.18556 2.23496 1.86242 1.82919 1.93886 2.15187 2.07599 2.05510 2.08850 1.85122 1.93464 1.92424 1.97205 1.85658 1.92247 1.91690 1.90044 1.90278 1.92018 1.93973 1.88306 1.92630 1.92148 1.90807 1.93308 1.90959 1.86416 1.91957 1.93423 1.91699 1.90929 1.90493 1.87818 1.94470 1.90394 1.82447 1.92466 1.96122 1.90162 2.21371 1.84312 2.22628 1.92025 2.33834 2.02459 1.96974 2.13025 2.18246 2.03689 2.19425 2.05204 2.23609 2.02762 2.01947 1.92342 1.92179 1.92423 1.90281 1.88926 1.90178 1.93616 1.88966 1.93929 1.91483 1.87118 1.91277 3.08214 -1.05434 1.07905 1.04587 -1.08315 -3.11490 -2.20849 1.95179 -0.15963 0.90580 -1.21711 2.95465 -0.02609 3.12778 3.13795 0.00864 -3.12365 -0.02117 -0.00535 3.09713 0.00608 -3.13741 -0.00044 -3.10155 -3.13335 -0.00668 0.00486 -3.13656 3.12226 -0.02036 0.00386 -3.13876 2.12111 0.02137 -2.07760 -1.04342 3.14003 1.04106 -0.99762 -3.09964 1.08217 2.16588 0.06386 -2.03751 3.13909 -0.00156 -0.00106 3.14036 1.00713 -1.09650 3.13632 3.08231 0.97868 -1.07169 -1.12729 3.05227 1.00190 -0.95175 -3.09105 1.14944 1.13989 -0.99940 -3.04210 -3.05877 1.08512 -0.95758 0.93972 3.05308 -1.15715 3.07220 -1.09762 0.97533 -1.16056 0.95280 3.02575 -0.98359 1.13339 -3.02453 -3.11185 -0.99486 1.13040 1.12056 -3.04563 -0.92037 -0.00929 3.13382 -3.13848 0.00463 0.00301 -3.13963 -3.14057 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000014 0.006641 0.001388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.711604e-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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 16 17 17 17 18 18 18 7 11 7 12 14 13 14 12 16 15 17 18 15 16 8 19 9 20 21 10 22 23 11 24 25 26 27 13 15 28 29 30 31 32 33 34 35 1.4736 1.4799 1.46 1.4006 1.4003 1.4157 1.3436 1.3643 1.3663 1.3721 1.4738 1.477 1.3861 1.3628 1.5438 1.1113 1.5479 1.1071 1.1056 1.5473 1.105 1.1095 1.5395 1.107 1.1069 1.1126 1.102 1.4248 1.4393 1.0862 1.0945 1.1073 1.1006 1.1075 1.1035 1.1023 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 7 7 12 13 12 15 15 17 15 1 1 1 2 2 8 7 7 7 9 9 20 8 8 8 10 10 22 9 9 9 11 11 24 1 1 1 10 10 26 2 2 4 3 3 12 2 2 3 5 5 6 4 4 6 5 5 5 30 30 31 5 5 5 33 33 34 1 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 14 14 14 16 17 18 18 16 2 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 4 13 13 12 15 15 3 28 28 6 13 13 6 29 29 30 31 32 31 32 32 33 34 35 34 35 35 111.0374 125.2179 128.0579 106.7106 104.8027 111.0863 123.2895 118.9426 117.7568 119.6634 106.0618 110.846 110.2581 112.9902 106.3749 110.148 109.8279 108.8817 109.0206 110.0234 111.1367 107.8965 110.3676 110.0935 109.3226 110.7561 109.4104 106.8134 109.984 110.8199 109.8391 109.3807 109.1532 107.6155 111.4282 109.0827 104.5296 110.2775 112.3699 108.9568 126.8351 105.6018 127.5591 110.0235 133.978 115.9984 112.8584 122.0566 125.0428 116.6999 125.7275 117.5726 128.1194 116.1765 115.7041 110.2006 110.1107 110.2451 109.033 108.2491 108.9602 110.9414 108.2642 111.1054 109.7128 107.2112 109.5978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 11 11 11 7 7 7 12 12 12 14 14 14 7 7 14 14 7 7 12 12 14 14 13 13 16 16 12 12 17 17 18 18 15 15 15 18 18 18 15 15 15 17 17 17 16 16 15 15 1 1 1 2 2 2 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 2 2 4 4 3 3 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 7 7 7 11 11 11 7 7 7 7 7 7 12 12 12 12 14 14 14 14 13 13 14 14 12 12 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 2 8 19 10 26 27 1 8 19 1 8 19 4 13 4 13 3 28 3 28 12 15 2 28 2 13 6 29 6 13 6 13 30 31 32 30 31 32 33 34 35 33 34 35 5 13 4 29 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 3 15 3 15 5 6 5 176.6016 -60.4051 61.8313 59.915 -62.0716 -178.4795 -126.6308 111.7402 -9.2341 51.8485 -69.7806 169.2452 -1.4309 179.2588 179.8193 0.509 -179.0194 -1.2682 -0.3166 177.4347 0.3562 -179.7799 -0.0239 -177.696 -179.5427 -0.3807 0.2768 -179.6841 178.9792 -1.0728 0.2216 -179.8304 121.4753 1.1589 -119.0954 -59.7532 179.9304 59.6761 -57.3509 -177.7898 61.8132 123.8227 3.3837 -117.0133 179.8542 -0.0982 -0.0555 179.9056 57.7107 -62.8204 179.6998 176.6023 56.0712 -61.4086 -64.5899 174.879 57.3991 -54.5388 -177.1093 65.8478 65.299 -57.2715 -174.3144 -175.2584 62.1712 -54.8718 53.8437 174.9119 -66.3117 176.025 -62.9068 55.8696 -66.4902 54.578 173.3544 -56.3491 64.9439 -173.2831 -178.2768 -56.9838 64.7893 64.2209 -174.4861 -52.7131 -0.546 179.563 -179.8497 0.2593 0.2025 -179.8499 -179.9398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.16129999999987 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0.83711 0.81651 0.10928 0.12722 0.21403 1.17437 0.81407 0.77199 0.27703 0.89124 0.87348 0.79627 0.05084 -0.03628 0.18702 1.17446 0.81424 0.78070 0.47488 0.84421 0.95055 0.76038 0.21943 0.15294 0.21627 1.17426 0.81436 0.73595 0.70116 0.96758 0.75641 0.96089 0.18699 0.08250 0.23772 1.17427 0.81438 0.73669 0.68839 0.78334 0.93323 0.96420 0.10987 0.16891 0.23697 0.50815 0.23588 0.51062 0.26864 0.51019 0.25122 0.51386 0.25856 0.51309 0.27705 0.51193 0.28090 0.51136 0.27809 0.51714 0.29203 0.51550 0.25980 0.51168 0.20490 0.51269 0.25265 0.50781 0.23860 0.50746 0.23673 0.51407 0.27881 0.50805 0.24211 0.51415 0.28117 0.50756 0.24033 -2.5371 1.2636 1.1942 3.0757 -75.8071 -110.5160 -107.3976 7.0458 -0.3579 0.5223 22.0998 -12.6091 -9.4907 7.0458 -0.3579 0.5223 6.0056 2.0941 -5.4574 -0.3647 32.7651 0.7755 -6.4201 -1.6683 -2.1363 -0.6528 -5553.4466 -1032.3222 -358.8337 120.0426 73.0875 -60.8764 -8.6228 9.7050 -15.7982 -1209.6751 -1112.4227 -237.1399 0.3432 6.2941 -15.4934 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 0 230.16129999999987 AuxInfo=1/0/N:17,18,9,10,8,11,16,14,7,13,15,12,6,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:35ONN2N2NN2CCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s2s4;s3s12;s2s3;s5s6s13;s4s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343841 0.000000 4.174731 2.286399 0.000000 4.152565 2.472672 3.651150 0.000000 6.882937 4.752547 3.224923 4.262941 0.000000 6.137908 4.087913 3.799843 2.454216 2.348001 0.000000 1.473580 1.460017 3.696688 3.062262 6.160048 5.191663 0.000000 2.484696 2.505099 4.442190 4.060485 7.009279 6.129824 1.543769 0.000000 2.932414 3.846922 5.902495 5.143137 8.471711 7.413948 2.529888 1.547908 0.000000 2.495026 4.268754 6.225684 5.857693 9.020299 8.108255 2.929374 2.541089 1.547253 0.000000 1.479930 3.680740 5.640148 5.148050 8.294012 7.346876 2.434614 2.923181 2.528312 1.539543 0.000000 3.522170 1.400557 2.327213 1.364335 3.733921 2.705938 2.540014 3.574092 4.888984 5.468636 4.781589 0.000000 4.435532 2.250595 1.415737 2.502322 2.502066 2.416551 3.670716 4.578031 6.014801 6.518331 5.836672 1.424850 0.000000 2.958020 1.400274 1.343575 3.576351 4.460149 4.526440 2.571579 3.273339 4.667760 4.904108 4.394506 2.247252 2.186657 0.000000 5.750366 3.591618 2.627837 2.895194 1.372082 1.386142 4.930756 5.837774 7.250775 7.838460 7.107217 2.428890 1.439256 3.613793 0.000000 5.436567 3.606354 4.114360 1.366331 3.602108 1.362849 4.400964 5.353685 6.479703 7.223313 6.477609 2.251578 2.728348 4.443664 2.376677 0.000000 7.124674 5.116298 3.071217 5.283354 1.473756 3.736711 6.576050 7.337050 8.839432 9.267085 8.593878 4.436267 3.022159 4.414748 2.504858 4.878591 0.000000 8.165198 6.038714 4.690887 5.070949 1.477045 2.710238 7.384445 8.247891 9.676771 10.292762 9.531032 4.867487 3.824317 5.891511 2.454745 4.070754 2.526099 0.000000 2.130854 2.069193 4.328092 2.576734 6.316777 4.953228 1.111326 2.190925 2.813442 3.338828 2.710285 2.588300 3.945044 3.407893 4.992948 3.935101 6.956739 7.392289 0.000000 2.750189 2.728438 4.204426 4.721214 7.043729 6.527616 2.171455 1.107143 2.189834 2.829086 3.338345 3.952251 4.666075 2.995317 6.009425 5.946714 7.150281 8.372904 3.095741 0.000000 3.430083 2.770704 4.561447 3.792835 6.766509 5.765265 2.172140 1.105633 2.202884 3.510649 3.917368 3.486367 4.487641 3.614061 5.591801 4.974803 7.208843 7.910091 2.497169 1.788998 0.000000 3.928239 4.676400 6.574208 5.990180 9.166907 8.183629 3.493533 2.189167 1.105048 2.197041 3.495768 5.713524 6.760891 5.359441 7.990022 7.284662 9.478473 10.376539 3.828654 2.512436 2.559809 0.000000 3.364116 4.178262 6.382959 4.937336 8.661873 7.322727 2.812139 2.182573 1.109526 2.183135 2.818603 4.983425 6.257244 5.234404 7.367627 6.242740 9.199943 9.759746 2.640086 3.099820 2.504087 1.778055 0.000000 3.443127 5.311059 7.316267 6.706903 10.059224 9.034225 3.919280 3.509349 2.199350 1.107039 2.174138 6.448493 7.559193 6.000070 8.847763 8.069433 10.347413 11.301167 4.137301 3.855276 4.366684 2.569899 2.498840 0.000000 2.776417 4.484371 6.150974 6.414691 9.149743 8.508808 3.361989 2.834726 2.186747 1.106949 2.171131 5.810138 6.675649 4.807872 8.066084 7.760755 9.221888 10.497696 4.040811 2.673772 3.857522 2.510321 3.097679 1.786777 0.000000 2.122407 3.989767 6.101680 4.910173 8.447675 7.218330 2.696660 3.335141 2.817771 2.189803 1.112569 4.841134 6.046775 4.955189 7.187089 6.207629 8.922585 9.575394 2.494234 4.022854 4.140993 3.839230 2.653262 2.499507 3.096997 0.000000 2.054970 4.397323 6.112635 5.963641 8.831553 8.036335 3.344526 3.905753 3.504994 2.208161 1.101997 5.512800 6.437837 4.895867 7.716752 7.245409 9.026817 10.091863 3.676587 4.131055 4.946689 4.364937 3.851329 2.575693 2.496622 1.802438 0.000000 2.886633 2.180611 2.158908 4.566929 5.381740 5.608589 2.886004 3.322127 4.567248 4.582824 4.215426 3.282682 3.243574 1.086180 4.649024 5.509314 5.121437 6.841980 3.902544 2.745352 3.878079 5.166815 5.317749 5.674632 4.257769 4.984079 4.573894 0.000000 6.166588 4.532854 5.207798 2.093886 4.433446 2.085515 5.118472 6.023339 6.997275 7.794134 7.052819 3.249915 3.822402 5.482731 3.341820 1.094549 5.801044 4.609402 4.463428 6.733055 5.576222 7.791553 6.599542 8.548809 8.437928 6.629322 7.846413 6.531922 0.000000 7.917064 5.825356 3.767615 5.993231 2.127190 4.365307 7.273963 7.860887 9.396342 9.924325 9.378770 5.172878 3.785796 5.080370 3.232300 5.540695 1.107256 2.809235 7.688803 7.608491 7.633380 9.939870 9.788446 11.016880 9.833003 9.741461 9.857720 5.725428 6.418041 0.000000 6.278278 4.369761 2.159008 5.015205 2.120993 3.982575 5.816569 6.531543 8.026649 8.380718 7.755251 3.952502 2.547991 3.480707 2.607829 4.902790 1.100576 3.454001 6.330828 6.249315 6.504111 8.648583 8.477427 9.472496 8.261357 8.179688 8.156268 4.088805 5.926025 1.797804 0.000000 7.639417 5.811554 3.758754 5.973348 2.127927 4.348557 7.254635 8.138988 9.603233 9.900653 9.109072 5.154370 3.772065 5.070413 3.219730 5.520786 1.107491 2.809467 7.622866 7.947488 8.103362 10.297812 9.964319 10.968712 9.840586 9.435040 9.436844 5.706599 6.396627 1.794593 1.797181 0.000000 8.465297 6.248339 5.137548 5.022409 2.136495 2.649329 7.522160 8.260229 9.672001 10.437080 9.776807 5.007821 4.140190 6.250654 2.756311 3.917578 3.286627 1.103540 7.451582 8.450932 7.783579 10.312888 9.687551 11.424164 10.696691 9.764724 10.435180 7.241783 4.304533 3.349370 4.128614 3.780711 0.000000 8.966750 6.850894 5.238215 6.105138 2.101713 3.795323 8.246894 9.070353 10.537363 11.119537 10.373518 5.777584 4.601626 6.522709 3.351404 5.158027 2.522971 1.102285 8.342547 9.095657 8.753039 11.206340 10.689586 12.154009 11.246618 10.487828 10.888076 7.390744 5.710366 2.520221 3.601965 2.563465 1.803730 0.000000 8.256169 6.281818 5.143277 5.080630 2.139245 2.715159 7.558158 8.572829 9.927023 10.466038 9.574517 5.047625 4.164669 6.266264 2.789239 3.985728 3.246923 1.104470 7.452012 8.792133 8.294275 10.707651 9.929286 11.433260 10.745012 9.525915 10.090763 7.242764 4.380599 3.744233 4.101184 3.275145 1.777342 1.803215 0.000000 1.1675938 0.2030462 0.1857999 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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8934 LenP2D= 29029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.59D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -815.135379662394 -815.162782930929 -0.027403268535 -815.334108330775 -0.171325399846 -815.347559945997 -0.013451615222 -815.379022173760 -0.031462227763 -815.381949077407 -0.002926903648 -815.382363284795 -0.000414207387 -815.382414016475 -0.000050731680 -815.382417926340 -0.000003909865 -815.382439932464 -0.000022006123 -815.382439885543 0.000000046920 -815.382440215151 -0.000000329608 -815.382440304793 -0.000000089642 -815.382440319678 -0.000000014885 -815.382440320464 -0.000000000786 -815.382440320630 -0.000000000166 -815.382440320626 0.000000000004 -815.382440321 17 8.116328463478e+02 -4.549748970259e+03 1.597711483086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.98185149e-01 4.97137169e-01 4.69823575e-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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009364437 0.010345770 -0.001613708 0.009954162 -0.000679955 -0.001728865 0.001594194 0.008060441 0.001018300 -0.011763632 0.003518757 0.000230555 0.014558834 0.008890744 0.001147013 0.001502826 0.003075873 0.000497928 0.012815429 0.006775318 0.001605067 0.004097978 -0.007073574 0.006631145 -0.006298116 -0.005295370 0.006831728 -0.009704223 0.003397226 0.000622190 -0.006393534 0.009898506 -0.005753159 0.011752818 -0.001704530 0.001763608 -0.010854056 -0.003641548 -0.001032330 -0.004555863 -0.022403827 -0.001418330 -0.002064125 -0.008875059 -0.001220254 0.003775678 0.001756698 0.000018814 -0.009829383 0.003751888 0.000223157 -0.003968613 -0.011311789 -0.001812348 0.003938780 0.001770459 0.007341903 0.000763371 0.001501195 -0.004246659 0.000347354 -0.000204882 -0.002430423 0.000354739 -0.000026491 -0.000556144 0.000627975 -0.000301158 -0.001919703 -0.000601638 -0.000840858 -0.001655113 0.001887795 -0.000128670 -0.000911969 -0.004936917 -0.004388453 -0.002078980 -0.006752752 -0.004628912 -0.000724756 -0.000276612 0.002376704 -0.000364649 -0.001517301 0.005528519 0.000754414 0.000954865 0.000393800 -0.002329679 0.000929892 -0.000525307 0.002560394 0.002671659 -0.003677365 -0.000417823 0.000186576 0.000344682 -0.001255897 -0.002423539 0.004106618 0.000588097 -0.000139058 0.000214550 0.001636476 0.022403827 0.005371665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -815.390350455720 -815.390844089856 -0.000493634136 -815.390842027427 0.000002062428 -815.390846274712 -0.000004247285 -815.390873411256 -0.000027136544 -815.390872823125 0.000000588131 -815.390873786498 -0.000000963373 -815.390873864844 -0.000000078346 -815.390873914716 -0.000000049872 -815.390873916382 -0.000000001666 -815.390873916507 -0.000000000126 -815.390873916541 -0.000000000034 -815.390873917 12 8.116016124278e+02 -4.544102036483e+03 1.594828173222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 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 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 -18.772445 -14.059922 -14.033250 -13.998059 -13.992085 -13.984389 -9.996892 -9.982238 -9.967496 -9.961866 -9.951533 -9.950455 -9.932238 -9.919215 -9.916587 -9.909841 -9.909701 -9.906812 -0.963298 -0.935825 -0.897738 -0.865533 -0.822801 -0.788324 -0.736034 -0.705507 -0.696081 -0.653883 -0.636261 -0.611960 -0.589344 -0.579758 -0.573602 -0.528859 -0.507604 -0.492661 -0.476215 -0.458087 -0.441308 -0.429636 -0.423066 -0.419964 -0.411066 -0.408625 -0.397062 -0.388040 -0.387367 -0.374841 -0.363882 -0.354346 -0.353836 -0.342028 -0.335690 -0.331301 -0.327075 -0.306521 -0.304960 -0.297306 -0.274367 -0.249028 -0.238833 -0.232268 -0.221511 -0.214007 -0.193488 -0.177308 -0.052160 -0.028402 -0.005050 0.051438 0.077834 0.083851 0.088885 0.094964 0.097525 0.103326 0.104332 0.107088 0.108914 0.117818 0.129565 0.130693 0.138731 0.148674 0.148962 0.156329 0.156993 0.164843 0.166649 0.174843 0.181108 0.190097 0.193908 0.195637 0.199229 0.204766 0.212210 0.214377 0.220523 0.228346 0.233590 0.248221 0.254687 0.260358 0.263871 0.266587 0.275505 0.280061 0.288240 0.294692 0.301173 0.303653 0.307494 0.316136 0.319319 0.324964 0.331976 0.333376 0.342130 0.345784 0.362809 0.366780 0.379805 0.381929 0.395067 0.399810 0.414209 0.417348 0.418327 0.431887 0.447657 0.455092 0.464433 0.476119 0.485581 0.489581 0.526997 0.538483 0.549422 0.563203 0.578027 0.590807 0.594973 0.601921 0.643009 0.649454 0.655547 0.685919 0.708701 0.719445 0.727378 0.737840 0.749419 0.780266 0.816375 0.822734 0.831709 0.851554 0.867397 0.881932 0.893546 0.911535 0.918898 0.936768 0.942530 0.965728 0.980514 0.998789 1.004074 1.031168 1.042603 1.051025 1.068862 1.083843 1.092971 1.111158 1.113853 1.134432 1.139114 1.148053 1.170313 1.185929 1.196923 1.214602 1.221274 1.253694 1.276665 1.324333 1.351599 1.407620 1.427384 1.442984 1.492866 1.523829 1.582111 1.772932 22.363682 22.439633 22.473149 22.507276 22.541131 22.554304 22.570147 22.578837 22.603319 22.643304 22.654109 22.728123 31.486498 31.509092 31.534122 31.567530 31.587998 41.546850 29.117267 22.043675 22.046645 22.046810 22.046253 22.045834 15.960174 15.956423 15.952906 15.954951 15.956301 15.959109 15.951952 15.957580 15.957021 15.958584 15.956401 15.957686 2.036139 2.145165 1.861030 1.902130 2.050454 2.109478 1.463425 1.750108 1.705386 1.474504 1.682154 1.700024 1.519981 1.648921 1.638874 1.479775 1.482355 1.475761 1.512881 1.541240 1.402758 1.450069 1.206892 1.134547 1.171676 1.358484 1.130958 1.423161 1.482341 1.345424 1.452363 1.236899 1.030964 1.372504 1.180142 1.342888 1.250654 1.340564 1.296308 1.359307 1.862441 1.994348 1.725585 1.506504 1.936819 2.170917 1.921433 1.708497 1.779781 1.910750 1.949076 1.945895 1.478817 1.457965 1.162667 1.331637 1.384560 1.353315 1.420321 1.451161 1.750695 1.278625 1.608725 1.573197 1.786236 1.497624 0.973610 1.122400 1.527552 1.350148 1.499511 1.660113 1.639970 1.463769 0.748508 1.499631 1.524929 1.309727 1.311469 1.696419 1.439408 1.740126 1.519927 1.387451 2.015792 1.458242 1.886244 1.545601 1.341753 1.463495 1.473429 1.400839 1.833087 1.750775 1.512281 1.888961 1.813692 1.791727 1.412140 1.655344 1.963947 1.538243 2.410268 1.741530 1.380979 1.875409 2.499369 2.414593 1.944975 1.946783 2.052754 2.866658 2.200597 1.989019 2.331738 2.517803 2.202983 2.693544 2.019221 2.816262 2.106789 2.224633 2.821045 2.024915 2.124887 3.195733 2.055989 2.270195 2.284402 2.164923 2.190436 2.225646 2.087514 2.404856 2.273331 2.322376 2.709190 2.618956 2.803111 2.680378 2.886964 2.874740 2.730093 2.931601 2.928580 2.750348 2.718004 2.878533 2.904428 2.839627 2.727839 2.928703 2.525433 2.857967 2.762018 2.650806 2.608352 2.685674 2.560909 2.797669 2.664304 2.823743 2.780794 2.779652 2.704278 2.922548 2.857896 2.834837 2.834328 2.938465 2.978146 3.383251 3.841599 3.555168 3.940713 3.946274 4.281198 5.211394 57.406926 57.412408 57.401995 57.398086 57.410126 57.392121 57.398464 57.396182 57.403411 57.389456 57.370781 57.393151 80.073293 80.069485 80.070013 80.070929 80.069965 105.845000 8.116016124278D+02 PT8870.700S 2017-12-18T02:57:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.259126 -0.214101 -0.079735 -0.043938 -0.111252 -0.083604 0.007016 -0.422627 -0.422681 -0.378258 -0.316048 0.110837 -0.086056 -0.211496 0.199948 -0.388060 -0.617833 -0.610230 0.255973 0.220736 0.238589 0.227588 0.209868 0.207173 0.210541 0.190833 0.224698 0.283411 0.234665 0.253593 0.255813 0.207128 0.249836 0.204686 0.252114 0.00000 -13.98439 -9.99689 -9.98224 -9.96750 -9.96187 -9.95153 -9.95046 -9.93224 -9.91922 -9.91659 -9.90984 -9.90970 -9.90681 -0.96330 -0.93582 -0.89774 -0.86553 -0.82280 -0.78832 -0.73603 -0.70551 -0.69608 -0.65388 -0.63626 -0.61196 -0.58934 -0.57976 -0.57360 -0.52886 -0.50760 -0.49266 -0.47622 -0.45809 -0.44131 -0.42964 -0.42307 -0.41996 -0.41107 -0.40863 -0.39706 -0.38804 -0.38737 -0.37484 -0.36388 -0.35435 -0.35384 -0.34203 -0.33569 -0.33130 -0.32707 -0.30652 -0.30496 -0.29731 -0.27437 -0.24903 -0.23883 -0.23227 -0.22151 -0.21401 -0.19349 -0.17731 -0.05216 -0.02840 -0.00505 0.05144 0.07783 0.08385 0.08888 0.09496 0.09753 0.10333 0.10433 0.10709 0.10891 0.11782 0.12956 0.13069 0.13873 0.14867 0.14896 0.15633 0.15699 0.16484 0.16665 0.17484 0.18111 0.19010 0.19391 0.19564 0.19923 0.20477 0.21221 0.21438 0.22052 0.22835 0.23359 0.24822 0.25469 0.26036 0.26387 0.26659 0.27550 0.28006 0.28824 0.29469 0.30117 0.30365 0.30749 0.31614 0.31932 0.32496 0.33198 0.33338 0.34213 0.34578 0.36281 0.36678 0.37981 0.38193 0.39507 0.39981 0.41421 0.41735 0.41833 0.43189 0.44766 0.45509 0.46443 0.47612 0.48558 0.48958 0.52700 0.53848 0.54942 0.56320 0.57803 0.59081 0.59497 0.60192 0.64301 0.64945 0.65555 0.68592 0.70870 0.71944 0.72738 0.73784 0.74942 0.78027 0.81637 0.82273 0.83171 0.85155 0.86740 0.88193 0.89355 0.91154 0.91890 0.93677 0.94253 0.96573 0.98051 0.99879 1.00407 1.03117 1.04260 1.05103 1.06886 1.08384 1.09297 1.11116 1.11385 1.13443 1.13911 1.14805 1.17031 1.18593 1.19692 1.21460 1.22127 1.25369 1.27667 1.32433 1.35160 1.40762 1.42738 1.44298 1.49287 1.52383 1.58211 1.77293 22.36368 22.43963 22.47315 22.50728 22.54113 22.55430 22.57015 22.57884 22.60332 22.64330 22.65411 22.72812 31.48650 31.50909 31.53412 31.56753 31.58800 41.54685 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 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 -18.77245 -14.05992 -14.03325 -13.99806 -13.99208 -13.98439 -9.99689 -9.98224 -9.96750 -9.96187 -9.95153 -9.95046 -9.93224 -9.91922 -9.91659 -9.90984 -9.90970 -9.90681 -0.96330 -0.93582 -0.89774 -0.86553 -0.82280 -0.78832 -0.73603 -0.70551 -0.69608 -0.65388 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85930 0.94742 0.92309 1.02060 1.17198 1.20969 0.23263 0.38345 0.37799 1.15920 0.83096 0.83048 0.70704 0.97949 0.99357 1.12249 0.09380 0.07578 0.39852 1.15981 0.83025 0.88547 0.78351 0.96996 1.04451 0.89174 0.01757 0.22299 0.30491 1.15974 0.83034 0.88531 0.73676 1.05470 0.97520 0.90400 0.13654 0.07351 0.29646 1.15913 0.83113 0.81764 0.69190 0.94795 0.96505 1.17113 0.06776 0.06719 0.39642 1.15969 0.83039 0.87900 0.74221 1.10920 0.93694 0.90000 0.21126 0.00356 0.31199 1.17445 0.81408 0.74926 0.56544 0.76740 0.89419 0.86609 -0.00893 0.11516 0.07120 1.17428 0.81423 0.72656 0.61409 0.87374 0.92821 0.86738 0.09048 0.21063 0.11929 1.17429 0.81426 0.72233 0.62782 0.85994 0.89555 0.90214 0.09313 0.14146 0.17977 1.17428 0.81429 0.72575 0.60648 0.89437 0.90800 0.86334 0.14330 0.17562 0.07170 1.17443 0.81416 0.74651 0.61635 0.71997 0.94314 0.91576 0.05455 0.19876 0.12416 1.17429 0.81404 0.76794 0.26943 0.85552 0.89890 0.83817 0.02679 0.02025 0.20450 1.17421 0.81398 0.74958 0.39476 0.91505 0.84608 0.87292 -0.01945 0.08918 0.23985 1.17439 0.81419 0.77954 0.42845 0.90368 0.85487 0.81539 0.11532 0.13099 0.20656 1.17439 0.81406 0.77311 0.26622 0.88850 0.87117 0.79519 0.04249 -0.02206 0.17877 1.17446 0.81423 0.78138 0.47061 0.84353 0.94898 0.76621 0.21866 0.15959 0.21347 1.17423 0.81436 0.73086 0.73044 0.99966 0.76128 0.93429 0.24551 0.08547 0.19588 1.17426 0.81436 0.73747 0.69025 0.79436 0.92767 0.96192 0.11682 0.15855 0.23971 0.51045 0.23792 0.51205 0.27148 0.51124 0.25763 0.51438 0.25972 0.51233 0.28338 0.51133 0.28457 0.51178 0.27551 0.51325 0.29920 0.51643 0.25657 0.51197 0.20947 0.51669 0.24393 0.51132 0.26436 0.50189 0.18163 0.51113 0.26297 0.50847 0.23677 0.51381 0.27260 0.50873 0.23975 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 O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.258568 -0.191338 -0.110723 -0.052554 -0.115312 -0.084241 -0.008339 -0.418897 -0.410690 -0.377143 -0.307797 0.130170 -0.076167 -0.223375 0.218162 -0.391118 -0.671983 -0.615372 0.251638 0.216467 0.231139 0.225898 0.204284 0.204097 0.212711 0.187549 0.227001 0.278559 0.239384 0.224320 0.316480 0.225894 0.254760 0.213588 0.251518 0.00000 -8.98825797e-01 2.98774116e-01 5.52250419e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2846 0.7594 1.4037 2.7868 -76.2596 -110.5481 -107.7375 6.1744 -0.5503 0.6504 21.9221 -12.3663 -9.5558 6.1744 -0.5503 0.6504 5.4252 -10.5541 -7.9176 0.2930 20.6763 -1.0732 -4.5011 -4.8737 -2.2395 -2.9345 -5644.1492 -972.1125 -409.9740 80.1163 82.4441 -85.2127 -43.5360 4.3197 -59.7415 -1226.0184 -1115.5218 -234.9733 -11.7536 -3.8299 -22.4444 0 -815.3908739 6.638E-9 2.838E-5 16.2985388,-9.1940677,-7.1044711,4.5905156,-0.4091588,0.4835394 C01 [X(C12H17N5O1)] -0.8988258 0.2987741 0.5522504 @ -0.000018470 -0.000013581 -0.000010666 0.000007590 -0.000093357 -0.000042590 -0.000031742 -0.000042003 -0.000016878 0.000015069 -0.000005856 0.000022147 -0.000089474 -0.000029741 0.000077434 0.000018947 -0.000008880 0.000010405 0.000000813 0.000033190 -0.000002848 0.000013266 -0.000000830 -0.000015261 0.000008576 -0.000006321 -0.000001955 -0.000042134 -0.000022032 -0.000008182 0.000071084 0.000037211 -0.000020227 -0.000068570 0.000045000 0.000044706 0.000064399 -0.000000758 -0.000029115 0.000050578 0.000094316 0.000041556 0.000029961 0.000023255 0.000029355 -0.000006382 -0.000035493 -0.000029423 0.000005970 0.000002341 -0.000064020 0.000008195 0.000020392 0.000023336 -0.000002028 0.000013843 -0.000007329 -0.000005011 0.000000507 0.000000246 -0.000004387 0.000007372 0.000005495 -0.000007437 -0.000000292 -0.000000088 -0.000003690 0.000005669 0.000010691 -0.000009455 0.000004138 0.000012456 0.000004291 0.000011215 -0.000014575 -0.000011590 -0.000023117 -0.000013067 -0.000001849 -0.000020479 -0.000003506 -0.000020333 -0.000014122 -0.000000919 -0.000003280 -0.000006287 0.000026899 0.000003806 -0.000002084 0.000002948 0.000006105 0.000010100 -0.000017188 -0.000000979 0.000014038 0.000010787 -0.000020395 0.000002422 -0.000016651 0.000008566 -0.000008193 0.000009698 0.000029989 0.000008418 -0.000013668 230.16129999999987 AuxInfo=1/0/N:17,18,9,10,8,11,16,14,7,13,15,12,6,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:35ONN2N2NN2CCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s2s4;s3s12;s2s3;s5s6s13;s4s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000234970 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H17N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.16129999999987 0 1 AuxInfo=1/0/N:17,18,9,10,8,11,16,14,7,13,15,12,6,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:35ONN2N2NN2CCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s2s4;s3s12;s2s3;s5s6s13;s4s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26561.inp" -scrdir="/scratch/" chk=000234970-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 000234970 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000220 0.000052 0.106506 0.029119 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.628269e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1322.2813455899 214 500 214 66 66 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 35 35 35 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 0 230.16129999999987 AuxInfo=1/0/N:17,18,9,10,8,11,16,14,7,13,15,12,6,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:35ONN2N2NN2CCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s2s4;s3s12;s2s3;s5s6s13;s4s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343841 0.000000 4.174731 2.286399 0.000000 4.152564 2.472672 3.651149 0.000000 6.882937 4.752547 3.224924 4.262941 0.000000 6.137908 4.087914 3.799844 2.454217 2.348002 0.000000 1.473580 1.460017 3.696688 3.062262 6.160048 5.191664 0.000000 2.484696 2.505099 4.442190 4.060485 7.009279 6.129824 1.543768 0.000000 2.932415 3.846922 5.902495 5.143137 8.471711 7.413948 2.529888 1.547908 0.000000 2.495027 4.268754 6.225684 5.857693 9.020299 8.108256 2.929374 2.541090 1.547253 0.000000 1.479931 3.680740 5.640149 5.148051 8.294013 7.346877 2.434614 2.923181 2.528312 1.539543 0.000000 3.522169 1.400556 2.327213 1.364335 3.733922 2.705939 2.540014 3.574092 4.888984 5.468636 4.781589 0.000000 4.435531 2.250595 1.415737 2.502322 2.502067 2.416551 3.670716 4.578031 6.014801 6.518331 5.836672 1.424849 0.000000 2.958019 1.400274 1.343575 3.576351 4.460150 4.526440 2.571579 3.273339 4.667760 4.904108 4.394506 2.247252 2.186657 0.000000 5.750365 3.591618 2.627836 2.895194 1.372082 1.386142 4.930757 5.837775 7.250775 7.838460 7.107217 2.428891 1.439257 3.613794 0.000000 5.436567 3.606354 4.114360 1.366331 3.602109 1.362849 4.400965 5.353685 6.479703 7.223314 6.477609 2.251579 2.728348 4.443665 2.376677 0.000000 7.124674 5.116298 3.071217 5.283354 1.473756 3.736712 6.576050 7.337050 8.839432 9.267085 8.593879 4.436267 3.022160 4.414748 2.504859 4.878592 0.000000 8.165197 6.038714 4.690887 5.070949 1.477044 2.710237 7.384445 8.247891 9.676770 10.292762 9.531032 4.867487 3.824317 5.891511 2.454745 4.070754 2.526099 0.000000 2.130854 2.069193 4.328092 2.576734 6.316777 4.953229 1.111326 2.190924 2.813441 3.338828 2.710285 2.588300 3.945044 3.407893 4.992948 3.935101 6.956740 7.392288 0.000000 2.750189 2.728438 4.204425 4.721214 7.043729 6.527617 2.171454 1.107143 2.189835 2.829086 3.338346 3.952251 4.666075 2.995317 6.009425 5.946714 7.150281 8.372903 3.095741 0.000000 3.430082 2.770704 4.561446 3.792834 6.766509 5.765265 2.172139 1.105632 2.202884 3.510648 3.917368 3.486366 4.487640 3.614060 5.591801 4.974803 7.208843 7.910091 2.497168 1.788998 0.000000 3.928239 4.676400 6.574208 5.990179 9.166907 8.183629 3.493532 2.189166 1.105048 2.197041 3.495768 5.713524 6.760891 5.359441 7.990022 7.284662 9.478473 10.376539 3.828654 2.512436 2.559809 0.000000 3.364116 4.178262 6.382959 4.937335 8.661873 7.322727 2.812139 2.182572 1.109525 2.183135 2.818603 4.983424 6.257243 5.234403 7.367627 6.242740 9.199943 9.759745 2.640085 3.099820 2.504087 1.778055 0.000000 3.443128 5.311059 7.316267 6.706903 10.059224 9.034225 3.919279 3.509349 2.199350 1.107039 2.174137 6.448493 7.559192 6.000070 8.847763 8.069433 10.347413 11.301166 4.137301 3.855277 4.366684 2.569899 2.498840 0.000000 2.776418 4.484372 6.150974 6.414692 9.149744 8.508809 3.361989 2.834727 2.186747 1.106950 2.171131 5.810138 6.675649 4.807873 8.066085 7.760756 9.221888 10.497696 4.040811 2.673773 3.857522 2.510321 3.097679 1.786778 0.000000 2.122407 3.989766 6.101679 4.910173 8.447675 7.218330 2.696659 3.335141 2.817771 2.189803 1.112569 4.841134 6.046774 4.955189 7.187089 6.207629 8.922584 9.575393 2.494233 4.022855 4.140992 3.839229 2.653262 2.499507 3.096998 0.000000 2.054971 4.397324 6.112636 5.963641 8.831554 8.036336 3.344527 3.905754 3.504994 2.208161 1.101997 5.512800 6.437838 4.895868 7.716752 7.245409 9.026818 10.091863 3.676587 4.131056 4.946689 4.364937 3.851329 2.575693 2.496622 1.802438 0.000000 2.886633 2.180612 2.158907 4.566929 5.381740 5.608590 2.886004 3.322128 4.567248 4.582824 4.215426 3.282681 3.243574 1.086180 4.649024 5.509314 5.121437 6.841980 3.902544 2.745352 3.878078 5.166815 5.317748 5.674632 4.257769 4.984079 4.573895 0.000000 6.166588 4.532854 5.207798 2.093886 4.433447 2.085515 5.118472 6.023339 6.997275 7.794134 7.052819 3.249916 3.822402 5.482732 3.341820 1.094549 5.801044 4.609402 4.463429 6.733055 5.576221 7.791553 6.599542 8.548809 8.437929 6.629322 7.846414 6.531922 0.000000 7.917064 5.825356 3.767615 5.993231 2.127190 4.365308 7.273963 7.860887 9.396342 9.924325 9.378771 5.172878 3.785797 5.080370 3.232301 5.540696 1.107256 2.809235 7.688803 7.608491 7.633380 9.939870 9.788446 11.016880 9.833004 9.741461 9.857721 5.725427 6.418042 0.000000 6.278277 4.369761 2.159008 5.015205 2.120993 3.982576 5.816569 6.531543 8.026649 8.380718 7.755250 3.952502 2.547991 3.480707 2.607828 4.902791 1.100576 3.454001 6.330827 6.249315 6.504110 8.648583 8.477426 9.472496 8.261357 8.179688 8.156268 4.088804 5.926025 1.797804 0.000000 7.639417 5.811554 3.758754 5.973348 2.127928 4.348558 7.254635 8.138989 9.603233 9.900654 9.109073 5.154371 3.772065 5.070413 3.219730 5.520787 1.107491 2.809467 7.622866 7.947488 8.103362 10.297813 9.964319 10.968712 9.840586 9.435040 9.436845 5.706599 6.396628 1.794594 1.797181 0.000000 8.465296 6.248339 5.137548 5.022409 2.136495 2.649329 7.522160 8.260228 9.672001 10.437079 9.776807 5.007820 4.140190 6.250654 2.756310 3.917577 3.286627 1.103541 7.451582 8.450931 7.783578 10.312888 9.687550 11.424163 10.696691 9.764723 10.435180 7.241783 4.304532 3.349371 4.128614 3.780711 0.000000 8.966750 6.850894 5.238215 6.105138 2.101713 3.795324 8.246895 9.070354 10.537363 11.119537 10.373519 5.777584 4.601627 6.522710 3.351404 5.158028 2.522972 1.102285 8.342548 9.095657 8.753039 11.206340 10.689586 12.154009 11.246619 10.487828 10.888077 7.390744 5.710366 2.520222 3.601966 2.563466 1.803731 0.000000 8.256169 6.281818 5.143277 5.080630 2.139245 2.715159 7.558159 8.572829 9.927023 10.466038 9.574518 5.047625 4.164669 6.266265 2.789239 3.985728 3.246924 1.104470 7.452012 8.792133 8.294274 10.707651 9.929285 11.433260 10.745012 9.525915 10.090764 7.242764 4.380599 3.744234 4.101185 3.275146 1.777343 1.803215 0.000000 C12H17N5O 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 0 230.16129999999987 AuxInfo=1/0/N:17,18,9,10,8,11,16,14,7,13,15,12,6,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:35ONN2N2NN2CCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s2s4;s3s12;s2s3;s5s6s13;s4s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1675937 0.2030462 0.1857999 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= 10153 NPrTT= 51789 LenC2= 8934 LenP2D= 29029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.59D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -815.150053672129 -815.181757788550 -0.031704116421 -815.347084732046 -0.165326943496 -815.359531487499 -0.012446755453 -815.387626426818 -0.028094939319 -815.390391523632 -0.002765096815 -815.390728392035 -0.000336868403 -815.390774125945 -0.000045733910 -815.390777982502 -0.000003856557 -815.390827592971 -0.000049610469 -815.390827597232 -0.000000004261 -815.390827863944 -0.000000266712 -815.390827962446 -0.000000098502 -815.390827976152 -0.000000013707 -815.390827977049 -0.000000000896 -815.390827977192 -0.000000000143 -815.390827977192 0.000000000000 -815.390827977 17 8.116018641099e+02 -4.544102312058e+03 1.594828274381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605965. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.77D-15 1.00D-09 XBig12= 4.82D+02 1.65D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.77D-15 1.00D-09 XBig12= 2.68D+02 3.55D+00. 105 vectors produced by pass 2 Test12= 9.77D-15 1.00D-09 XBig12= 6.36D-01 6.82D-02. 105 vectors produced by pass 3 Test12= 9.77D-15 1.00D-09 XBig12= 3.69D-04 1.62D-03. 68 vectors produced by pass 4 Test12= 9.77D-15 1.00D-09 XBig12= 3.97D-08 1.39D-05. 10 vectors produced by pass 5 Test12= 9.77D-15 1.00D-09 XBig12= 4.17D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 9.77D-15 1.00D-09 XBig12= 8.49D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 500 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.436 1.990 161.596 -1.766 -2.207 104.484 421.622 13.160 331.062 -4.497 -6.886 165.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2378.100S 2017-12-18T03:07:50.000+01:00 -18.77244 -14.05993 -14.03324 -13.99806 -13.99208 -13.98438 -9.99688 -9.98224 -9.96750 -9.96187 -9.95152 -9.95046 -9.93225 -9.91921 -9.91659 -9.90984 -9.90970 -9.90681 -0.96330 -0.93583 -0.89774 -0.86553 -0.82280 -0.78832 -0.73603 -0.70551 -0.69608 -0.65388 -0.63626 -0.61196 -0.58934 -0.57976 -0.57360 -0.52886 -0.50760 -0.49266 -0.47621 -0.45808 -0.44131 -0.42964 -0.42307 -0.41996 -0.41106 -0.40863 -0.39706 -0.38804 -0.38737 -0.37484 -0.36388 -0.35434 -0.35384 -0.34202 -0.33569 -0.33130 -0.32707 -0.30652 -0.30496 -0.29731 -0.27437 -0.24903 -0.23884 -0.23227 -0.22151 -0.21400 -0.19348 -0.17731 -0.05216 -0.02840 -0.00505 0.05144 0.07785 0.08386 0.08889 0.09494 0.09753 0.10332 0.10434 0.10709 0.10891 0.11782 0.12956 0.13070 0.13873 0.14867 0.14900 0.15634 0.15699 0.16485 0.16665 0.17484 0.18111 0.19009 0.19398 0.19563 0.19924 0.20476 0.21221 0.21439 0.22052 0.22835 0.23358 0.24824 0.25470 0.26034 0.26385 0.26658 0.27552 0.28010 0.28826 0.29471 0.30121 0.30365 0.30750 0.31614 0.31929 0.32496 0.33195 0.33335 0.34214 0.34579 0.36281 0.36678 0.37976 0.38195 0.39506 0.39983 0.41417 0.41736 0.41837 0.43189 0.44765 0.45506 0.46443 0.47611 0.48559 0.48960 0.52702 0.53847 0.54941 0.56317 0.57806 0.59081 0.59496 0.60192 0.64301 0.64947 0.65560 0.68592 0.70868 0.71945 0.72736 0.73783 0.74942 0.78027 0.81638 0.82273 0.83171 0.85156 0.86740 0.88192 0.89354 0.91154 0.91891 0.93677 0.94252 0.96572 0.98053 0.99878 1.00407 1.03115 1.04261 1.05104 1.06885 1.08385 1.09297 1.11116 1.11386 1.13446 1.13912 1.14805 1.17031 1.18591 1.19693 1.21457 1.22127 1.25370 1.27666 1.32431 1.35159 1.40759 1.42737 1.44299 1.49286 1.52385 1.58208 1.77294 22.36368 22.43964 22.47315 22.50728 22.54114 22.55431 22.57015 22.57884 22.60332 22.64330 22.65411 22.72812 31.48649 31.50910 31.53413 31.56753 31.58800 41.54686 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 O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.258615 -0.191313 -0.110682 -0.052550 -0.115238 -0.084361 -0.007847 -0.419148 -0.410656 -0.377136 -0.307913 0.130062 -0.076388 -0.223374 0.218236 -0.391002 -0.671923 -0.615275 0.251502 0.216486 0.231183 0.225924 0.204258 0.204096 0.212718 0.187566 0.227022 0.278577 0.239390 0.224285 0.316460 0.225883 0.254731 0.213555 0.251489 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 O N N N N N C C C C C C C C C C C C -0.258615 -0.191313 -0.110682 -0.052550 -0.115238 -0.084361 0.243655 0.028521 0.019525 0.039678 0.106674 0.130062 -0.076388 0.055203 0.218236 -0.151612 0.094705 0.104501 0.00000 8.90080651e-01 -4.10214674e-01 4.91191233e-01 2.50435812e+02 1.99025905e+00 1.61595698e+02 -1.76572817e+00 -2.20725904e+00 1.04484187e+02 -61.8573 -14.7395 -2.4494 -0.0011 -0.0006 -0.0005 4.0350 17.6736 41.7551 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -61.8416 16.6136 41.6229 61.9691 90.6682 112.4186 160.7781 168.5625 204.2693 220.4025 227.7202 234.9405 258.5261 304.0432 328.3392 359.5287 378.8313 388.5444 443.6541 454.1535 503.3185 523.5211 561.5861 595.3181 623.3073 645.6085 664.9225 670.2466 774.1454 786.3482 798.8818 820.2531 829.3443 833.0554 861.1604 880.7324 908.3977 928.8975 931.2312 980.4821 1012.2169 1032.1575 1044.2522 1064.3121 1090.1552 1092.2196 1094.2867 1114.2421 1138.7708 1142.6521 1165.3474 1190.4993 1194.8907 1209.2497 1246.2712 1250.6137 1256.0758 1286.2812 1296.4251 1313.4685 1332.1177 1336.2199 1338.9984 1344.4451 1361.3837 1363.2871 1386.1489 1395.5359 1414.5968 1436.9665 1446.7878 1448.9169 1453.3019 1456.5033 1460.4279 1469.3261 1474.0134 1487.2921 1499.7319 1503.2415 1530.4379 1601.4136 2946.4253 2957.6888 2967.1768 2977.3875 2990.5305 2991.2668 2994.5234 3034.3959 3046.8855 3054.8036 3064.5381 3075.6912 3084.4449 3092.9492 3107.6621 3155.3955 3249.2233 1.1459 3.7297 4.0347 3.9659 2.4672 3.7544 3.2961 1.5592 4.4995 4.7638 2.2484 2.5901 3.8790 3.9891 1.9435 3.3358 5.7161 4.1286 3.9033 3.0954 4.1269 1.8026 4.0059 5.4432 7.1581 5.0796 7.9344 6.5088 3.0603 5.4742 2.9611 1.6543 2.7985 2.8724 2.4707 2.9414 3.6071 1.4306 1.9714 2.1091 3.0988 2.7427 2.2670 1.5591 2.2663 3.9372 1.2551 2.7472 1.3503 2.4872 1.4596 1.4521 2.1092 2.0131 2.7801 1.3243 1.5088 2.2822 3.6997 1.4709 1.6340 3.3033 1.5193 1.4653 1.3499 3.0870 1.4992 2.1446 1.9973 1.3582 1.2738 1.3165 1.0440 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