Gaussian 09 GINC-KIMIK2028 CBGUSER 000217789 EM64L-G09RevD.01 30-Nov-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 252.18339999999984 0 1 AuxInfo=1/0/N:20,13,18,19,11,12,16,17,8,9,7,6,5,15,14,10,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1NNCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s3;s3;s1s3s5;s8;s9;s11s12;s2s4s7;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24640.inp" -scrdir="/scratch/" chk=000217789.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 000217789 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 10 14 8 9 10 6 14 15 6 7 10 21 22 23 14 24 25 11 26 27 12 28 29 13 30 31 13 32 33 34 35 16 17 18 36 19 37 20 38 20 39 40 1.2228 1.2108 1.4946 1.487 1.4033 1.4945 1.4125 1.4302 1.5519 1.5368 1.5312 1.1161 1.1191 1.1083 1.5223 1.1107 1.1051 1.5368 1.1115 1.1166 1.5392 1.1085 1.1156 1.5342 1.1063 1.1083 1.535 1.1069 1.1061 1.1066 1.1073 1.41 1.4096 1.3936 1.0949 1.3968 1.0859 1.3995 1.0903 1.3968 1.0898 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 8 8 9 6 6 14 6 6 6 7 7 10 4 4 4 5 5 22 5 5 5 14 14 24 3 3 3 11 11 26 3 3 3 12 12 28 1 1 3 8 8 8 13 13 30 9 9 9 13 13 32 11 11 11 12 12 34 2 2 4 4 4 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 10 14 15 15 7 10 21 10 21 21 5 22 23 22 23 23 14 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 3 5 5 13 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 4 7 7 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 113.0224 117.4087 123.3387 111.9472 121.0228 126.9524 105.4833 110.6337 109.0769 112.1624 110.2753 109.1324 105.467 110.3127 110.5249 110.9685 111.3964 108.1807 106.6539 112.4382 112.8211 109.0985 110.063 105.7567 111.4485 107.6122 109.0375 110.9184 110.4184 107.2662 111.3874 111.0026 107.3375 110.6307 110.0177 106.2826 119.9917 121.5549 118.273 111.4053 109.5685 109.6068 110.2854 110.009 105.8114 110.8632 110.0983 109.7123 109.7719 110.1966 106.0887 111.1371 109.911 109.8957 109.9009 109.8991 105.9672 125.5404 125.8217 108.6342 120.0802 119.9949 119.923 119.5722 120.5211 119.905 119.4599 121.512 119.0243 120.7605 119.3747 119.8648 120.7937 119.3239 119.8822 119.4893 120.2063 120.304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 14 14 14 15 15 15 6 6 15 15 6 6 14 14 7 7 7 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 7 7 21 21 5 5 24 24 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 4 4 17 17 4 4 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 14 14 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 26 27 11 26 27 12 28 29 12 28 29 1 5 1 5 5 22 23 5 22 23 2 7 2 7 16 17 16 17 4 22 23 4 22 23 4 22 23 14 24 25 14 24 25 14 24 25 1 3 1 3 1 3 2 4 2 4 2 4 13 30 31 13 30 31 13 30 31 13 32 33 13 32 33 13 32 33 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 55.2312 -66.5845 177.3775 -98.0223 140.1621 24.1241 -56.014 -179.7721 64.476 95.4166 -28.3415 -144.0934 -11.6431 173.1623 -161.9214 22.8841 9.1445 -110.7463 129.6605 -173.8445 66.2647 -53.3286 179.5211 -1.1373 2.7267 -177.9318 173.7463 -5.7536 -9.7235 170.7765 -13.1651 106.2922 -133.1081 -134.6703 -15.213 105.3867 105.2774 -135.2654 -14.6657 12.6656 -106.8738 133.6202 133.1741 13.6347 -105.8713 -104.9723 135.4884 15.9824 7.8245 -177.0599 -109.6523 65.4633 127.8436 -57.0408 171.8633 -7.4759 -66.4562 114.2046 49.1633 -130.1759 -53.5089 -175.8225 68.4816 66.3716 -55.9419 -171.6379 -174.8549 62.8316 -52.8644 54.9285 -66.7362 176.8679 178.8973 57.2326 -59.1633 -63.9726 174.3627 57.9668 53.4851 175.368 -68.3853 175.3845 -62.7326 53.5141 -68.2724 53.6105 169.8572 -53.9857 -175.8745 67.8827 67.8702 -54.0186 -170.2614 -175.6415 62.4697 -53.7731 -179.1993 1.2768 0.301 -179.2229 179.1072 -1.6057 -0.3935 178.8936 0.046 -179.9252 179.5729 -0.3983 0.1414 179.967 -179.1635 0.662 -0.2977 179.9177 179.6734 -0.1112 0.2027 179.987 -179.6219 0.1625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 65460 LenC2= 11003 LenP2D= 35182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.73D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00252 0.00477 0.00520 0.00546 0.00707 0.01007 0.01072 0.01245 0.01762 0.01967 0.02009 0.02029 0.02065 0.02103 0.02112 0.02124 0.02131 0.02141 0.02211 0.02219 0.02607 0.03258 0.03632 0.03996 0.04202 0.04237 0.04426 0.04842 0.04879 0.04922 0.04959 0.05219 0.05544 0.05758 0.05844 0.06108 0.06156 0.06795 0.07968 0.07976 0.08016 0.08114 0.08201 0.08307 0.08517 0.09103 0.09198 0.09355 0.10112 0.11996 0.12409 0.13380 0.15906 0.15984 0.16000 0.16001 0.16012 0.16019 0.16781 0.20251 0.21944 0.22002 0.22380 0.23397 0.24025 0.24148 0.24758 0.25136 0.25526 0.26766 0.27368 0.27960 0.28202 0.28501 0.28592 0.29154 0.29422 0.30198 0.31713 0.31946 0.32026 0.32194 0.32339 0.32470 0.32523 0.32603 0.32780 0.32805 0.32859 0.32891 0.32967 0.32990 0.33006 0.33034 0.33208 0.33897 0.34203 0.34791 0.34862 0.35221 0.35294 0.38582 0.40512 0.41051 0.41511 0.43160 0.44463 0.45872 0.46031 0.49903 0.60230 0.80848 0.96801 RFO step: Lambda=-3.14406204D-07. 1 2 3 0.00159875 0.00000187 0.00000000 0.00000086 0.00000039 0.00000039 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 R38 R39 R40 R41 R42 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.41032 2.38565 2.80564 2.79715 2.62478 2.81009 2.65493 2.69889 2.92917 2.93611 2.90992 2.08706 2.08924 2.08595 2.90097 2.09189 2.08227 2.91837 2.09859 2.08101 2.92625 2.07909 2.09983 2.92402 2.09091 2.09251 2.92407 2.09340 2.09172 2.08970 2.09730 2.69165 2.69007 2.66432 2.06212 2.66558 2.06690 2.67264 2.07102 2.66943 2.07086 2.06969 1.99063 2.07913 2.21334 1.95817 2.10887 2.21283 1.80626 1.94571 1.89351 1.97494 1.90168 1.93607 1.82440 1.94831 1.92477 1.91845 1.94811 1.89961 1.82826 1.94378 1.99984 1.88581 1.92377 1.87964 1.93166 1.89606 1.87318 1.91549 1.95397 1.89190 1.93490 1.92731 1.89321 1.93293 1.90297 1.87078 2.12071 2.10157 2.06059 1.93662 1.90403 1.90223 1.92912 1.91753 1.87299 1.93394 1.90322 1.90362 1.91436 1.93166 1.87590 1.93035 1.93011 1.90667 1.92473 1.90567 1.86495 2.21809 2.18346 1.88135 2.12151 2.08327 2.07840 2.09026 2.08334 2.10952 2.10078 2.10600 2.07626 2.11518 2.07441 2.09359 2.10508 2.08069 2.09740 2.07664 2.10404 2.10250 0.99102 -1.11313 3.12789 -2.16377 2.01526 -0.02690 -0.98968 -3.13865 1.09924 2.16632 0.01735 -2.02794 -0.00848 -3.12287 3.11805 0.00367 0.28130 -1.79173 2.37747 -2.94203 1.26812 -0.84586 3.12573 0.00879 0.07179 -3.04515 3.03877 -0.09918 -0.19736 2.94788 -0.44278 1.65040 -2.52324 -2.57098 -0.47780 1.63174 1.57529 -2.61472 -0.50518 0.44939 -1.58490 2.55950 2.55791 0.52362 -1.61516 -1.56286 2.68603 0.54725 0.35864 -2.80985 -1.66885 1.44585 2.47089 -0.69759 2.87081 -0.29482 -1.33850 1.77906 0.71112 -2.45451 -0.95417 -3.08359 1.15959 1.13837 -0.99105 -3.03105 -3.04315 1.11061 -0.92939 0.95039 -1.15839 3.08097 3.09612 0.98734 -1.05649 -1.13268 3.04172 0.99790 0.94742 3.08477 -1.15057 3.06214 -1.08370 0.96415 -1.15730 0.98004 3.02789 -0.94283 -3.08332 1.15575 1.15933 -0.98115 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0.00038 -0.00006 -0.00002 -0.00003 -0.00001 0.00010 0.00002 -0.00022 0.00003 0.00008 0.00016 -0.00005 0.00001 0.00024 -0.00009 -0.00001 0.00004 -0.00009 -0.00011 0.00007 -0.00019 0.00009 0.00022 -0.00025 0.00003 -0.00004 0.00003 0.00001 0.00000 -0.00005 0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00055 0.00070 0.00034 0.00294 0.00309 0.00273 -0.00071 -0.00115 -0.00100 -0.00332 -0.00376 -0.00361 -0.00017 0.00023 0.00255 0.00296 -0.00029 -0.00029 -0.00012 -0.00030 -0.00030 -0.00013 -0.00099 0.00029 -0.00096 0.00032 0.00017 0.00041 0.00015 0.00039 0.00021 0.00017 0.00013 0.00025 0.00021 0.00018 0.00027 0.00022 0.00019 -0.00006 -0.00023 -0.00016 -0.00017 -0.00034 -0.00028 0.00001 -0.00017 -0.00010 -0.00062 -0.00102 -0.00052 -0.00092 -0.00072 -0.00112 0.00110 -0.00014 0.00114 -0.00010 0.00114 -0.00011 -0.00007 -0.00001 0.00000 -0.00037 -0.00031 -0.00030 0.00002 0.00008 0.00008 0.00022 0.00014 0.00007 0.00070 0.00062 0.00055 0.00065 0.00057 0.00050 -0.00017 -0.00001 -0.00019 -0.00024 -0.00008 -0.00027 -0.00016 0.00000 -0.00018 0.00015 0.00007 0.00023 0.00015 0.00007 0.00023 0.00023 0.00015 0.00031 0.00007 0.00014 -0.00017 -0.00010 -0.00009 -0.00007 0.00014 0.00017 0.00008 0.00009 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00005 0.00004 -0.00007 0.00004 -0.00008 -0.00007 0.00004 -0.00007 0.00004 2.41036 2.38563 2.80565 2.79724 2.62450 2.81012 2.65480 2.69897 2.92910 2.93625 2.90992 2.08717 2.08928 2.08593 2.90080 2.09189 2.08226 2.91852 2.09851 2.08103 2.92634 2.07906 2.09982 2.92402 2.09088 2.09251 2.92412 2.09342 2.09168 2.08973 2.09731 2.69161 2.69002 2.66430 2.06212 2.66552 2.06689 2.67258 2.07101 2.66940 2.07084 2.06965 1.99042 2.07916 2.21354 1.95813 2.10867 2.21307 1.80621 1.94563 1.89344 1.97496 1.90178 1.93614 1.82449 1.94824 1.92474 1.91844 1.94822 1.89953 1.82825 1.94376 1.99986 1.88597 1.92368 1.87959 1.93151 1.89586 1.87326 1.91554 1.95383 1.89225 1.93485 1.92760 1.89293 1.93316 1.90290 1.87066 2.12043 2.10146 2.06097 1.93656 1.90401 1.90220 1.92912 1.91763 1.87301 1.93372 1.90324 1.90370 1.91453 1.93161 1.87591 1.93059 1.93002 1.90666 1.92478 1.90558 1.86484 2.21816 2.18327 1.88144 2.12173 2.08301 2.07844 2.09022 2.08337 2.10953 2.10078 2.10595 2.07632 2.11519 2.07439 2.09360 2.10507 2.08070 2.09741 2.07665 2.10402 2.10250 0.99157 -1.11243 3.12824 -2.16083 2.01835 -0.02417 -0.99038 -3.13981 1.09824 2.16301 0.01358 -2.03155 -0.00865 -3.12264 3.12061 0.00662 0.28101 -1.79202 2.37734 -2.94232 1.26783 -0.84599 3.12474 0.00908 0.07083 -3.04483 3.03894 -0.09876 -0.19721 2.94827 -0.44257 1.65056 -2.52311 -2.57072 -0.47759 1.63192 1.57556 -2.61450 -0.50498 0.44933 -1.58513 2.55934 2.55774 0.52328 -1.61544 -1.56286 2.68587 0.54715 0.35802 -2.81087 -1.66936 1.44493 2.47017 -0.69871 2.87192 -0.29496 -1.33735 1.77895 0.71226 -2.45462 -0.95423 -3.08359 1.15959 1.13800 -0.99136 -3.03136 -3.04313 1.11069 -0.92931 0.95061 -1.15826 3.08103 3.09682 0.98796 -1.05593 -1.13203 3.04229 0.99840 0.94725 3.08476 -1.15076 3.06190 -1.08378 0.96388 -1.15746 0.98005 3.02771 -0.94268 -3.08325 1.15598 1.15948 -0.98109 -3.02504 -3.05671 1.08591 -0.95804 -3.13172 0.02222 0.00600 -3.12325 3.12996 -0.02985 -0.00784 3.11553 0.00093 -3.14084 3.12999 -0.01179 0.00275 3.13916 -3.12093 0.01548 -0.00605 3.13996 3.13572 -0.00145 0.00419 3.14137 -3.13217 0.00501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000028 0.006823 0.001600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.148974e-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 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 10 14 8 9 10 6 14 15 6 7 10 21 22 23 14 24 25 11 26 27 12 28 29 13 30 31 13 32 33 34 35 16 17 18 36 19 37 20 38 20 39 40 1.2755 1.2624 1.4847 1.4802 1.389 1.487 1.4049 1.4282 1.55 1.5537 1.5399 1.1044 1.1056 1.1038 1.5351 1.107 1.1019 1.5443 1.1105 1.1012 1.5485 1.1002 1.1112 1.5473 1.1065 1.1073 1.5474 1.1078 1.1069 1.1058 1.1098 1.4244 1.4235 1.4099 1.0912 1.4106 1.0938 1.4143 1.0959 1.4126 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 8 8 9 6 6 14 6 6 6 7 7 10 4 4 4 5 5 22 5 5 5 14 14 24 3 3 3 11 11 26 3 3 3 12 12 28 1 1 3 8 8 8 13 13 30 9 9 9 13 13 32 11 11 11 12 12 34 2 2 4 4 4 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 10 14 15 15 7 10 21 10 21 21 5 22 23 22 23 23 14 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 3 5 5 13 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 4 7 7 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 114.0544 119.1254 126.8152 112.195 120.8292 126.7856 103.4911 111.4808 108.4899 113.1556 108.958 110.9289 104.5305 111.6297 110.2813 109.9194 111.6182 108.8394 104.7514 111.3706 114.5825 108.0488 110.2237 107.6952 110.6758 108.6361 107.3252 109.7495 111.9544 108.3976 110.8618 110.4269 108.473 110.7489 109.0322 107.1879 121.5077 120.4109 118.0629 110.9601 109.0932 108.9896 110.5307 109.8663 107.3143 110.8068 109.0463 109.0692 109.685 110.6757 107.4814 110.6009 110.5873 109.2441 110.2791 109.187 106.8535 127.087 125.1033 107.7936 121.5536 119.3623 119.0837 119.7628 119.3665 120.8668 120.3658 120.6651 118.9609 121.1909 118.855 119.9541 120.6123 119.215 120.1721 118.9824 120.5524 120.4646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 14 14 14 15 15 15 6 6 15 15 6 6 14 14 7 7 7 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 7 7 21 21 5 5 24 24 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 4 4 17 17 4 4 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 14 14 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 26 27 11 26 27 12 28 29 12 28 29 1 5 1 5 5 22 23 5 22 23 2 7 2 7 16 17 16 17 4 22 23 4 22 23 4 22 23 14 24 25 14 24 25 14 24 25 1 3 1 3 1 3 2 4 2 4 2 4 13 30 31 13 30 31 13 30 31 13 32 33 13 32 33 13 32 33 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 56.7814 -63.7775 179.2151 -123.9751 115.466 -1.5414 -56.7042 -179.8316 62.9821 124.1212 0.9939 -116.1925 -0.4858 -178.9271 178.6513 0.21 16.1175 -102.6587 136.2187 -168.5657 72.6581 -48.4645 179.091 0.5035 4.1131 -174.4744 174.1085 -5.6824 -11.3078 168.9013 -25.3692 94.5608 -144.5712 -147.3062 -27.3762 93.4918 90.2576 -149.8125 -28.9445 25.7479 -90.8082 146.6485 146.5574 30.0012 -92.542 -89.5455 153.8983 31.3551 20.5486 -160.9923 -95.6178 82.8413 141.5716 -39.9692 164.4856 -16.8917 -76.6904 101.9324 40.7441 -140.6332 -54.6698 -176.6766 66.4397 65.224 -56.7829 -173.6666 -174.3598 63.6334 -53.2504 54.4533 -66.3711 176.5264 177.3946 56.5703 -60.5323 -64.8978 174.2779 57.1754 54.2832 176.7441 -65.9227 175.4477 -62.0914 55.2418 -66.3085 56.1524 173.4856 -54.0202 -176.6611 66.2198 66.425 -56.2159 -173.3349 -175.1495 62.2096 -54.9094 -179.4381 1.2652 0.3534 -178.9433 179.339 -1.7065 -0.4571 178.4974 0.0487 -179.9619 179.3346 -0.6759 0.1584 179.8617 -178.8137 0.8895 -0.3489 179.9103 179.6617 -0.079 0.2442 179.9852 -179.4562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,13,18,19,11,12,16,17,8,9,7,6,5,15,14,10,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1NNCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s3;s3;s1s3s5;s8;s9;s11s12;s2s4s7;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.359210 0.000000 2.275973 5.533891 0.000000 3.931343 2.334471 4.812827 0.000000 2.408229 3.623494 2.519763 2.424645 0.000000 2.753889 3.574796 3.839810 1.494523 1.551860 0.000000 3.417035 2.437402 3.129863 2.384659 1.536786 2.458313 0.000000 2.726427 6.887783 1.494635 6.081412 3.881401 5.000968 4.545949 0.000000 3.631178 5.761361 1.487001 5.337215 2.992096 4.500774 3.382145 2.486669 0.000000 1.222843 4.791480 1.403269 3.637356 1.531182 2.535247 2.545891 2.476709 2.544394 0.000000 3.604523 7.991024 2.505127 6.960906 4.647338 5.706852 5.578807 1.536834 2.940437 3.376271 0.000000 4.333438 7.019528 2.499895 6.298657 3.911686 5.253905 4.656584 2.945160 1.539164 3.419825 2.531414 0.000000 4.612036 8.172616 2.932401 7.354796 4.935420 6.190289 5.743657 2.537020 2.531384 4.010962 1.534156 1.534956 0.000000 4.241885 1.210843 4.538574 1.412529 2.453538 2.409743 1.522253 5.900608 4.873755 3.670658 6.932150 6.058623 7.177784 0.000000 5.010268 2.980742 6.177393 1.430216 3.792481 2.546047 3.780547 7.377453 6.746195 4.925276 8.220011 7.636522 8.678176 2.543555 0.000000 6.245987 2.840946 7.228968 2.460690 4.863019 3.832380 4.472082 8.490027 7.686068 6.074701 9.417442 8.675771 9.795740 2.994064 1.409973 0.000000 5.170515 4.369489 6.698245 2.459315 4.415423 2.908485 4.803760 7.746365 7.397896 5.338767 8.444527 8.106850 9.032004 3.793368 1.409604 2.440878 0.000000 7.366997 4.166436 8.528028 3.731270 6.146486 4.966393 5.854880 9.743479 9.027615 7.314390 10.635475 9.960374 11.063709 4.385438 2.422721 1.393591 2.800922 0.000000 6.493092 5.318411 8.090681 3.732415 5.805004 4.303677 6.111836 9.112714 8.788774 6.725022 9.796478 9.476627 10.403397 4.962070 2.423788 2.799935 1.396804 2.415455 0.000000 7.483353 5.247113 8.916004 4.235459 6.551649 5.165730 6.562450 10.030494 9.526057 7.603325 10.814968 10.327410 11.346758 5.209873 2.805316 2.428106 2.428990 1.399502 1.396848 0.000000 3.159427 4.183722 2.789897 3.057501 1.116123 2.187741 2.190026 4.162704 2.762257 2.170369 4.612654 3.365798 4.599540 3.095281 4.335826 5.367229 4.907400 6.619784 6.258795 7.008841 0.000000 2.238084 4.205617 3.943599 2.155769 2.214445 1.119146 3.120222 4.845594 4.915855 2.542663 5.609519 5.659720 6.356441 3.099194 2.904010 4.242694 2.934154 5.248022 4.274401 5.271531 3.023248 0.000000 3.390995 4.315112 4.421351 2.150237 2.211699 1.108327 3.308662 5.538249 4.916685 3.183060 5.979393 5.383649 6.366730 3.216050 2.815243 4.126020 2.838085 5.102496 4.144085 5.119314 2.336331 1.804137 0.000000 3.310458 2.823629 2.955005 3.083298 2.213239 3.134103 1.110714 4.193687 3.441851 2.584272 5.448466 4.880755 5.753454 2.158095 4.405350 5.039155 5.404690 6.400934 6.692313 7.126673 3.032132 3.472432 4.122453 0.000000 4.261986 2.742411 3.416891 3.193260 2.213667 3.322479 1.105091 4.876892 3.178846 3.210194 5.798795 4.435733 5.673744 2.166257 4.527644 5.051655 5.624139 6.437727 6.893746 7.249385 2.369803 4.120304 3.973652 1.766789 0.000000 3.615906 7.217612 2.115331 6.737247 4.588451 5.813133 4.946035 1.111480 2.768222 3.291806 2.194766 3.378894 2.854344 6.353271 8.071492 9.084187 8.561813 10.376122 9.929955 10.766118 4.893801 5.692938 6.443740 4.415564 5.154480 0.000000 2.285520 6.987019 2.137618 6.017607 4.082368 4.920761 4.797543 1.116578 3.439281 2.557343 2.192244 3.946799 3.506280 5.984042 7.205048 8.357305 7.450603 9.540338 8.768609 9.733217 4.576762 4.519531 5.514562 4.358772 5.344452 1.794117 0.000000 3.925433 4.963225 2.149785 4.699556 2.543500 4.064382 2.715533 3.450436 1.108520 2.713219 3.958199 2.190931 3.498791 4.138307 6.099935 6.936817 6.869772 8.287796 8.234766 8.870023 2.144098 4.700857 4.450506 3.043380 2.280693 3.764448 4.274906 0.000000 4.367293 6.141978 2.108157 6.073604 3.855380 5.391333 3.888492 2.746444 1.115564 3.352940 3.338182 2.188385 2.815319 5.405237 7.502511 8.338022 8.257556 9.710141 9.644611 10.305752 3.744491 5.770101 5.913984 3.708236 3.551574 2.559068 3.753881 1.779533 0.000000 4.355004 8.958993 3.454828 7.936698 5.677636 6.675289 6.568893 2.173608 3.933662 4.319676 1.106271 3.492114 2.180434 7.915185 9.168758 10.379628 9.338247 11.579101 10.668511 11.719443 5.704343 6.465313 6.965113 6.334432 6.815427 2.502327 2.541893 4.994280 4.140797 0.000000 3.303770 7.987229 2.826340 6.660902 4.458670 5.286480 5.632119 2.175628 3.395186 3.255723 1.108318 2.848848 2.178441 6.852760 7.820223 9.096348 7.881962 10.240800 9.193409 10.293799 4.380708 5.133978 5.404772 5.650905 5.960100 3.102991 2.479529 4.243997 4.060908 1.766453 0.000000 4.131791 6.934977 2.814482 5.907164 3.617175 4.751243 4.641923 3.385950 2.182958 3.297518 2.841516 1.106948 2.175079 5.893498 7.153492 8.263473 7.488080 9.481043 8.822839 9.738386 2.913354 5.187612 4.680814 5.058465 4.529554 4.082459 4.201796 2.515197 3.105561 3.854889 2.713199 0.000000 5.374266 7.439591 3.450418 6.927196 4.633973 6.006298 5.198376 3.942060 2.177392 4.379504 3.491245 1.106124 2.179895 6.577316 8.261703 9.208886 8.812113 10.502993 10.162842 10.942071 3.939524 6.540881 6.077004 5.488588 4.754124 4.192450 4.991082 2.521139 2.507616 4.332820 3.859948 1.768469 0.000000 5.375373 9.054696 3.928613 8.096296 5.708789 6.858172 6.642879 3.493993 3.491026 4.854680 2.175920 2.176493 1.106628 8.027460 9.366650 10.526262 9.618529 11.753720 10.959394 11.959010 5.246294 7.030174 6.880793 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6.206278 7.396867 8.474924 7.741785 9.670763 9.042299 9.938229 3.358974 5.677153 5.013476 5.638103 4.917086 4.062559 4.181697 2.501398 3.090715 3.856675 2.684749 0.000000 5.671671 7.497417 3.440405 7.030814 4.849402 6.225669 5.439220 3.948352 2.177857 4.567908 3.510375 1.106890 2.197492 6.680990 8.317312 9.223340 8.903550 10.506198 10.230590 10.975628 4.185482 6.815518 6.281765 5.950958 4.934146 4.175362 4.981551 2.526579 2.484092 4.360065 3.860836 1.785797 0.000000 5.835788 9.286656 3.929756 8.383364 6.035068 7.235619 6.942993 3.510783 3.510397 5.154845 2.195538 2.191631 1.105822 8.282906 9.640885 10.766945 9.939157 11.997032 11.267789 12.239174 5.622470 7.515621 7.207041 7.218563 6.733657 3.848848 4.368874 4.356333 3.835706 2.557956 2.510521 2.503602 2.556527 0.000000 5.458094 8.602564 3.346421 8.062171 5.672535 7.058289 6.236827 2.832619 2.834192 4.728548 2.181278 2.180562 1.109843 7.706581 9.427808 10.467181 9.916354 11.785693 11.305252 12.181090 5.448784 7.292701 7.298007 6.328630 5.916945 2.667453 3.857138 3.839818 2.654015 2.495793 3.097134 3.095301 2.495312 1.779393 0.000000 6.669858 2.171646 7.343836 2.720001 4.905021 4.198297 4.242345 8.688946 7.512519 6.296962 9.748501 8.696879 9.925675 2.710267 2.178075 1.091228 3.442084 2.181113 3.920260 3.450990 5.174217 4.739757 4.616609 4.730684 4.690453 9.077115 8.697139 6.637314 7.928073 10.727994 9.627210 8.501039 9.043787 10.766321 10.331299 0.000000 4.612985 4.961894 6.138339 2.699002 4.062292 2.520156 4.767885 7.143487 6.918640 4.830704 7.933856 7.733346 8.606647 4.091035 2.193376 3.453213 1.093756 3.909717 2.163353 3.434117 4.475771 2.435139 2.210029 5.157614 5.729073 7.939548 6.774507 6.427897 7.737531 8.794656 7.404465 7.179750 8.481544 9.271833 9.342425 4.355793 0.000000 8.534255 4.655143 9.519267 4.649087 7.019433 5.958286 6.612284 10.821134 9.793094 8.356321 11.821534 10.871819 12.095998 5.089123 3.438673 2.163394 3.912188 1.095938 3.431682 2.179259 7.258973 6.329555 6.091254 7.052578 7.149770 11.312552 10.704687 8.923911 10.309009 12.792734 11.553239 10.526078 11.254246 12.871299 12.603033 2.498775 5.005617 0.000000 7.034629 6.435827 8.608416 4.627841 6.445219 4.912768 6.946689 9.610062 9.328074 7.302218 10.361425 10.100278 11.022704 5.928292 3.446067 3.924901 2.167839 3.433315 1.095851 2.179994 6.764049 4.844278 4.539070 7.332236 7.853929 10.406637 9.198866 8.751826 10.145176 11.206827 9.765413 9.474827 10.789167 11.633485 11.788380 5.016018 2.475093 4.344479 0.000000 8.702889 6.346864 10.058713 5.372679 7.639827 6.248265 7.694687 11.227578 10.567947 8.779357 12.102576 11.484854 12.584965 6.330901 3.944773 3.451940 3.445659 2.185078 2.182606 1.095231 7.907845 6.391947 6.083488 8.112439 8.446506 11.895396 10.936019 9.815810 11.262320 13.019679 11.633531 10.955576 12.020603 13.265617 13.250378 4.356054 4.336582 2.518255 2.518668 0.000000 0.9214245 0.1361573 0.1278360 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= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 65460 LenC2= 10940 LenP2D= 34867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.30D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.106173175661 -879.999333539840 0.106839635821 -880.387701015091 -0.388367475251 -880.421029237324 -0.033328222233 -880.516025356625 -0.094996119301 -880.522248097710 -0.006222741085 -880.523133695869 -0.000885598159 -880.523284389057 -0.000150693189 -880.523301702147 -0.000017313089 -880.523310966507 -0.000009264360 -880.523310865980 0.000000100527 -880.523311513507 -0.000000647527 -880.523311729828 -0.000000216321 -880.523311746598 -0.000000016770 -880.523311747779 -0.000000001181 -880.523311747927 -0.000000000148 -880.523311747973 -0.000000000046 -880.523311748 17 8.767194237945e+02 -5.081986509376e+03 1.809192315022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02517961e+00 2.62953719e-01 -1.08232608e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018179253 0.058423865 0.034428706 -0.037958489 -0.062521708 0.019654176 0.001911520 0.003547078 -0.011182895 0.011197422 0.007029757 -0.002719845 0.002015714 0.003156485 -0.010411540 -0.008515906 0.004775976 0.004188506 0.007228529 -0.007594908 0.004302384 -0.005662397 0.000598517 0.013106231 -0.003496936 -0.008445688 0.005186633 0.022213266 -0.045671943 -0.021574612 0.001844652 0.006040289 0.000317984 0.001504221 -0.002949180 -0.005461536 0.007002747 0.002407976 -0.004568569 0.027524412 0.055595200 -0.020312295 0.017720152 -0.008045639 0.002036738 -0.000118816 -0.014410031 0.002208964 0.004296420 0.002433834 -0.000457955 -0.007689761 -0.004402019 0.000511748 -0.001660176 0.010277903 -0.001793886 -0.010423671 0.002287590 -0.000809050 -0.003290334 0.000131165 0.006000654 0.002565350 -0.006145727 -0.005687255 -0.001099307 -0.001133535 0.001767081 -0.002274706 0.001072977 -0.002289819 -0.002766299 -0.000583829 0.000572638 0.000351280 0.000590960 -0.002547469 0.000876724 -0.007615767 -0.007026565 0.002176726 0.003078268 0.003447340 -0.000741553 0.002693418 -0.003078444 0.000326126 -0.000659187 0.001475814 -0.001622895 -0.001354148 0.000132920 -0.001955511 0.001212012 0.000996850 0.000042473 -0.001765487 0.000217041 0.000263837 -0.000045970 -0.000230912 -0.000347259 -0.001733114 0.001499706 0.000989579 0.003942707 -0.000582896 0.004645140 0.002554561 -0.000340189 -0.002477345 -0.002821613 0.000278907 -0.000740267 0.004057308 -0.000646379 -0.005675405 0.001991646 -0.000608908 0.062521708 0.013069474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.536673452210 -880.536696673224 -0.000023221015 -880.536696494659 0.000000178566 -880.536696745178 -0.000000250519 -880.536696792098 -0.000000046920 -880.536696796482 -0.000000004384 -880.536696796620 -0.000000000138 -880.536696796615 0.000000000005 -880.536696796645 -0.000000000030 -880.536696797 9 8.761362847329e+02 -5.046279943064e+03 1.791620065252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.739367 -18.735219 -14.046958 -14.040418 -10.005047 -10.003485 -9.951452 -9.949851 -9.941737 -9.935912 -9.934106 -9.919777 -9.914152 -9.909448 -9.907292 -9.904380 -9.904046 -9.901049 -9.899008 -9.894341 -0.953318 -0.949168 -0.879037 -0.864785 -0.776870 -0.745144 -0.733893 -0.704297 -0.676278 -0.669765 -0.658639 -0.632590 -0.593180 -0.574421 -0.570170 -0.542763 -0.529186 -0.503498 -0.493584 -0.481538 -0.458808 -0.440575 -0.434350 -0.429910 -0.417881 -0.412937 -0.404189 -0.395500 -0.389401 -0.386367 -0.383510 -0.379883 -0.373807 -0.369405 -0.359675 -0.353642 -0.345565 -0.338332 -0.324161 -0.322818 -0.320849 -0.312989 -0.303738 -0.300537 -0.298587 -0.296534 -0.293210 -0.257968 -0.222212 -0.213316 -0.209975 -0.201695 -0.189147 -0.049337 -0.033427 -0.032026 -0.000675 0.055712 0.070003 0.073532 0.079009 0.085897 0.088674 0.097353 0.103439 0.104580 0.108967 0.111543 0.116195 0.131857 0.134686 0.137854 0.144095 0.148138 0.152383 0.154286 0.159639 0.166584 0.174806 0.178676 0.179436 0.183219 0.188458 0.193035 0.195312 0.203386 0.207643 0.212935 0.214918 0.223756 0.227594 0.240652 0.244536 0.249658 0.255830 0.260253 0.269510 0.275553 0.287902 0.292718 0.297003 0.300031 0.304353 0.309323 0.313456 0.317305 0.330891 0.333186 0.343113 0.347635 0.356877 0.362135 0.365784 0.371137 0.374315 0.381690 0.391015 0.395828 0.400084 0.403759 0.411448 0.416348 0.422648 0.430134 0.433992 0.439625 0.446206 0.455616 0.457439 0.466724 0.473551 0.481438 0.489831 0.493901 0.509375 0.516688 0.534474 0.543475 0.553107 0.560201 0.572113 0.578521 0.620463 0.631030 0.641761 0.661043 0.679304 0.687132 0.704331 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13251 0.85921 0.96991 0.86590 1.29351 1.03758 1.04811 0.45583 0.30566 0.32115 1.13251 0.85919 0.97332 0.85856 1.23711 1.09562 1.04758 0.37269 0.28163 0.38664 1.15921 0.83105 0.82024 0.70385 0.95700 1.04752 1.06798 0.05320 0.21751 0.26584 1.15920 0.83100 0.82247 0.72146 0.96561 0.97301 1.14170 0.12200 0.07905 0.40691 1.17427 0.81400 0.71925 0.63600 0.87024 0.86210 0.91050 0.07923 0.04345 0.14645 1.17429 0.81416 0.72894 0.68709 0.78995 0.86998 0.98100 0.05669 0.10531 0.24671 1.17424 0.81409 0.72237 0.68613 0.86835 0.88877 0.92768 0.11884 0.13287 0.21683 1.17430 0.81422 0.73133 0.64107 0.83168 0.92109 0.88742 0.08141 0.19519 0.11862 1.17431 0.81424 0.73210 0.64546 0.93045 0.84341 0.86367 0.13956 0.12112 0.12211 1.17455 0.81408 0.78644 0.25968 0.86607 0.81003 0.80269 0.04821 0.10374 0.11869 1.17429 0.81427 0.72442 0.61820 0.89483 0.88545 0.88036 0.12669 0.14273 0.11623 1.17429 0.81425 0.72448 0.61900 0.87052 0.90950 0.87822 0.07682 0.17343 0.13212 1.17430 0.81429 0.72343 0.62304 0.87906 0.88456 0.89147 0.14029 0.12597 0.14957 1.17456 0.81405 0.78960 0.25688 0.89989 0.83219 0.74324 0.07629 0.10071 0.16453 1.17439 0.81411 0.76554 0.30292 0.82061 0.94243 0.81056 -0.10129 -0.16753 0.20298 1.17435 0.81408 0.75141 0.55701 0.90134 0.95830 0.76492 0.01136 0.18513 0.23183 1.17433 0.81410 0.74851 0.54694 0.93271 0.90680 0.79153 0.05974 0.12125 0.25804 1.17442 0.81412 0.75547 0.53423 0.92433 0.92493 0.75313 0.07120 0.03240 0.24173 1.17441 0.81411 0.75360 0.53777 0.90908 0.93784 0.75844 -0.01048 0.12576 0.24074 1.17440 0.81418 0.75401 0.52980 0.92937 0.91019 0.76879 0.13812 -0.01762 0.24744 0.51721 0.22852 0.50579 0.20018 0.51527 0.25286 0.50543 0.23034 0.51029 0.24343 0.51300 0.27704 0.50698 0.22151 0.51929 0.25345 0.51216 0.27364 0.51287 0.27966 0.51207 0.27452 0.51206 0.28224 0.51278 0.28088 0.51474 0.25878 0.51273 0.29332 0.50614 0.18932 0.51874 0.23113 0.51593 0.25841 0.51632 0.25958 0.51591 0.25642 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 37 38 39 40 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.289363 -0.244832 -0.123403 -0.222402 -0.255473 -0.454112 -0.550190 -0.396327 -0.386422 0.215810 -0.377447 -0.372632 -0.405970 0.148060 0.435280 -0.349733 -0.353962 -0.225963 -0.241275 -0.248679 0.254263 0.294034 0.231879 0.264227 0.246272 0.209955 0.271508 0.227259 0.214197 0.207470 0.213411 0.205697 0.206344 0.226481 0.193954 0.304531 0.250136 0.225655 0.224097 0.227666 0.00000 2.04368131e+00 3.72014385e-01 -1.10760915e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1945 0.9456 -2.8153 5.9835 -97.0204 -125.8966 -123.5952 -11.2947 -0.5844 -2.4074 18.4837 -10.3925 -8.0912 -11.2947 -0.5844 -2.4074 8.7218 23.7113 9.2138 -6.9448 9.0725 -13.5708 6.1839 -11.9842 -13.9397 -5.3688 -8693.2615 -1231.1260 -567.3200 -109.8877 -15.3990 -236.2421 3.6053 -186.9498 -13.9743 -1727.3603 -1762.3504 -298.9292 -2.1302 -30.1353 -45.3681 0 -880.5366968 4.533E-9 5.223E-5 13.7421811,-7.7265997,-6.0155814,-8.39733,-0.4344596,-1.7898794 C01 [X(C16H20N2O2)] 2.0436813 0.3720144 -1.1076091 @ 0.000010139 0.000029237 0.000007620 0.000083414 0.000035086 0.000047359 -0.000160092 0.000071807 0.000125641 0.000021007 -0.000171082 0.000084312 -0.000010852 0.000071625 0.000098361 0.000080565 0.000004929 -0.000015054 -0.000104176 -0.000077207 0.000040582 0.000023015 -0.000043435 0.000096697 -0.000009962 0.000034296 -0.000059782 0.000135153 -0.000161121 -0.000124255 0.000046220 0.000031170 -0.000038282 0.000027082 0.000010255 -0.000048339 -0.000068593 0.000014831 0.000046199 0.000026486 0.000089009 -0.000222041 -0.000137382 0.000040106 -0.000016779 -0.000022111 0.000015346 -0.000018492 0.000017404 -0.000013293 0.000000629 0.000006906 0.000035932 -0.000014687 0.000014836 -0.000025356 0.000011371 0.000020039 -0.000027952 0.000013751 0.000003108 -0.000003674 -0.000065884 -0.000022586 0.000003496 0.000018250 -0.000013075 0.000007465 0.000024715 0.000029202 -0.000009604 -0.000006363 -0.000007343 -0.000002456 -0.000014740 -0.000019145 -0.000017628 -0.000034346 -0.000004244 0.000021043 0.000006834 0.000010047 -0.000015921 -0.000007320 0.000001228 0.000006699 0.000008395 -0.000015690 -0.000004955 0.000021016 -0.000006148 0.000011875 0.000028614 -0.000007046 0.000015479 -0.000003716 0.000001055 0.000038578 0.000002341 0.000018810 0.000023329 0.000011833 0.000012068 0.000003098 -0.000005217 0.000001850 -0.000001879 -0.000024758 -0.000001855 -0.000015404 0.000014754 0.000008069 -0.000000572 -0.000012193 -0.000003368 -0.000013487 0.000019706 0.000015964 -0.000009665 0.000003267 252.18339999999984 AuxInfo=1/0/N:20,13,18,19,11,12,16,17,8,9,7,6,5,15,14,10,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1NNCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s3;s3;s1s3s5;s8;s9;s11s12;s2s4s7;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000217789 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:20,13,18,19,11,12,16,17,8,9,7,6,5,15,14,10,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1NNCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s3;s3;s1s3s5;s8;s9;s11s12;s2s4s7;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32199.inp" -scrdir="/scratch/" chk=000217789-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 000217789 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000373 0.000086 0.039683 0.015792 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.388940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1497.9869138171 240 560 240 73 73 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 40 40 40 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 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,13,18,19,11,12,16,17,8,9,7,6,5,15,14,10,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1NNCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s3;s3;s1s3s5;s8;s9;s11s12;s2s4s7;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.513922 0.000000 2.325480 5.789059 0.000000 4.048391 2.388858 4.884435 0.000000 2.446725 3.656901 2.512531 2.402198 0.000000 2.810484 3.622769 3.814230 1.487038 1.550050 0.000000 3.373240 2.485810 3.312182 2.376677 1.553724 2.437299 0.000000 2.786096 7.116571 1.484683 6.176333 3.885297 5.011407 4.635539 0.000000 3.717769 5.846954 1.480186 5.326138 3.005404 4.495087 3.529515 2.487316 0.000000 1.275486 4.948461 1.388975 3.712448 1.539863 2.553806 2.582027 2.478095 2.565968 0.000000 3.949448 8.271502 2.491662 7.192264 4.846661 5.933780 5.801663 1.544338 2.951102 3.583535 0.000000 4.673948 7.187468 2.494256 6.465585 4.164150 5.500646 4.947470 2.954772 1.548507 3.652076 2.544281 0.000000 4.955772 8.358356 2.927648 7.549946 5.162254 6.442980 5.972579 2.547310 2.548419 4.229224 1.547322 1.547351 0.000000 4.333766 1.262432 4.716046 1.404928 2.446493 2.400734 1.535128 6.053340 4.931694 3.770832 7.177204 6.243433 7.368246 0.000000 5.160338 3.025512 6.234129 1.428190 3.763459 2.535310 3.771216 7.483316 6.704324 5.005242 8.453272 7.761854 8.858697 2.533106 0.000000 6.434409 2.906909 7.357107 2.489489 4.861367 3.847734 4.511979 8.660421 7.672737 6.199120 9.671575 8.783002 9.965797 3.024931 1.424357 0.000000 5.309587 4.425498 6.692244 2.461683 4.386967 2.891186 4.785540 7.811113 7.337443 5.393225 8.673655 8.245741 9.235462 3.788262 1.423522 2.454871 0.000000 7.569473 4.249437 8.646666 3.768853 6.150339 4.984429 5.905046 9.918741 9.006361 7.442382 10.893419 10.055967 11.234685 4.430623 2.451610 1.409899 2.816284 0.000000 6.651368 5.398856 8.095899 3.756062 5.789284 4.300015 6.118646 9.195235 8.727183 6.794599 10.027465 9.596045 10.599420 4.983243 2.458911 2.829103 1.410565 2.435521 0.000000 7.679497 5.340883 8.986159 4.277469 6.555264 5.182825 6.602911 10.172407 9.488506 7.714032 11.068644 10.434795 11.535612 5.255066 2.849544 2.460374 2.452439 1.414302 1.412599 0.000000 3.272382 4.025203 2.706500 2.889817 1.104426 2.169846 2.179168 4.155411 2.724738 2.192241 4.820225 3.634791 4.859404 2.928471 4.145164 5.162045 4.765233 6.423024 6.114288 6.842635 0.000000 2.313002 4.205435 3.969014 2.155363 2.189216 1.105579 2.975441 4.920595 4.947796 2.586797 5.946527 5.975593 6.697414 3.035843 2.950810 4.297938 3.011658 5.322396 4.364012 5.366874 3.040436 0.000000 3.367743 4.390147 4.235819 2.137212 2.209489 1.103834 3.352776 5.401437 4.830815 3.104651 6.075240 5.568138 6.548439 3.235877 2.767728 4.111070 2.748206 5.075303 4.064576 5.073030 2.364556 1.796919 0.000000 3.160706 2.907770 3.402615 2.967106 2.212001 2.958867 1.106978 4.484989 3.877296 2.665773 5.840006 5.381857 6.179462 2.152912 4.275069 5.001389 5.221968 6.358709 6.536084 7.035078 3.074251 3.110869 4.002533 0.000000 4.154819 2.738212 3.467118 3.240050 2.247807 3.381376 1.101888 4.808727 3.230359 3.160129 5.874927 4.645725 5.771705 2.177213 4.581096 5.138247 5.688174 6.546207 6.985937 7.365140 2.434901 4.027806 4.152929 1.783553 0.000000 3.488785 7.326357 2.119272 6.715892 4.469774 5.704534 4.889962 1.110528 2.764967 3.163195 2.185703 3.368648 2.833850 6.382960 8.073130 9.158883 8.530053 10.465112 9.926549 10.825011 4.788936 5.611022 6.229433 4.583567 4.918615 0.000000 2.257451 7.256625 2.095410 6.114811 4.030643 4.878247 4.844941 1.101222 3.407418 2.494124 2.206652 3.940888 3.516562 6.147922 7.330767 8.570186 7.516825 9.762523 8.862702 9.908565 4.508510 4.551316 5.288514 4.558504 5.239357 1.793853 0.000000 3.966681 5.027305 2.130293 4.626804 2.519903 4.001647 2.920217 3.434283 1.100208 2.697775 3.951817 2.194418 3.509098 4.172218 5.978297 6.847746 6.720263 8.183286 8.080196 8.740882 1.997694 4.661905 4.317813 3.537359 2.494038 3.755312 4.218031 0.000000 4.296002 6.065403 2.113760 5.924190 3.709112 5.247566 3.826949 2.755311 1.111182 3.237574 3.353451 2.180555 2.821447 5.301733 7.340257 8.207838 8.091292 9.584080 9.487648 10.171645 3.577102 5.641753 5.729966 3.978183 3.337507 2.566805 3.733109 1.779808 0.000000 4.635320 9.218902 3.439455 8.153505 5.837937 6.875568 6.735107 2.174192 3.945930 4.476362 1.106460 3.509013 2.195295 8.133820 9.403846 10.640656 9.576749 11.853249 10.918288 11.994501 5.891588 6.774102 7.042364 6.653917 6.822645 2.488714 2.561427 4.990850 4.160947 0.000000 3.834303 8.356874 2.786120 6.996735 4.762001 5.637047 5.950113 2.173477 3.375881 3.572744 1.107307 2.839289 2.187425 7.190388 8.154729 9.438015 8.217783 10.582008 9.520912 10.634605 4.673359 5.641941 5.598188 6.097322 6.147712 3.092271 2.495061 4.200414 4.048792 1.783157 0.000000 4.617095 7.224987 2.790727 6.206444 4.026353 5.155622 5.074182 3.380476 2.178219 3.647954 2.837823 1.107782 2.185469 6.206278 7.396867 8.474925 7.741785 9.670764 9.042299 9.938230 3.358974 5.677153 5.013476 5.638103 4.917086 4.062558 4.181696 2.501398 3.090715 3.856675 2.684748 0.000000 5.671670 7.497416 3.440405 7.030813 4.849401 6.225668 5.439220 3.948352 2.177857 4.567907 3.510374 1.106890 2.197492 6.680990 8.317312 9.223340 8.903550 10.506197 10.230590 10.975628 4.185482 6.815518 6.281765 5.950957 4.934146 4.175362 4.981551 2.526578 2.484092 4.360065 3.860835 1.785797 0.000000 5.835788 9.286656 3.929757 8.383364 6.035068 7.235619 6.942993 3.510783 3.510398 5.154844 2.195538 2.191631 1.105822 8.282906 9.640886 10.766945 9.939157 11.997032 11.267790 12.239175 5.622471 7.515622 7.207041 7.218563 6.733657 3.848848 4.368874 4.356334 3.835706 2.557956 2.510520 2.503602 2.556527 0.000000 5.458093 8.602564 3.346421 8.062171 5.672535 7.058289 6.236827 2.832619 2.834192 4.728547 2.181278 2.180562 1.109844 7.706581 9.427808 10.467181 9.916354 11.785693 11.305252 12.181090 5.448784 7.292701 7.298007 6.328630 5.916946 2.667452 3.857138 3.839818 2.654015 2.495793 3.097133 3.095301 2.495312 1.779393 0.000000 6.669859 2.171646 7.343836 2.720002 4.905022 4.198297 4.242346 8.688946 7.512519 6.296963 9.748502 8.696880 9.925675 2.710268 2.178075 1.091228 3.442084 2.181113 3.920260 3.450990 5.174217 4.739757 4.616609 4.730685 4.690453 9.077116 8.697139 6.637314 7.928073 10.727995 9.627210 8.501040 9.043787 10.766321 10.331300 0.000000 4.612986 4.961894 6.138339 2.699002 4.062293 2.520157 4.767886 7.143488 6.918641 4.830705 7.933856 7.733346 8.606647 4.091035 2.193377 3.453213 1.093756 3.909717 2.163353 3.434117 4.475771 2.435140 2.210029 5.157615 5.729073 7.939548 6.774506 6.427898 7.737531 8.794656 7.404465 7.179750 8.481544 9.271833 9.342426 4.355793 0.000000 8.534255 4.655143 9.519267 4.649087 7.019433 5.958287 6.612285 10.821134 9.793094 8.356321 11.821534 10.871819 12.095997 5.089124 3.438673 2.163394 3.912188 1.095938 3.431681 2.179259 7.258973 6.329555 6.091254 7.052579 7.149769 11.312552 10.704686 8.923911 10.309009 12.792734 11.553239 10.526078 11.254246 12.871299 12.603034 2.498775 5.005618 0.000000 7.034629 6.435827 8.608415 4.627841 6.445219 4.912768 6.946689 9.610062 9.328074 7.302218 10.361425 10.100278 11.022704 5.928292 3.446067 3.924901 2.167839 3.433315 1.095852 2.179994 6.764049 4.844277 4.539070 7.332236 7.853929 10.406637 9.198865 8.751826 10.145175 11.206827 9.765413 9.474827 10.789167 11.633485 11.788380 5.016017 2.475092 4.344479 0.000000 8.702889 6.346864 10.058713 5.372679 7.639827 6.248265 7.694686 11.227577 10.567947 8.779357 12.102575 11.484854 12.584964 6.330901 3.944772 3.451940 3.445659 2.185077 2.182605 1.095230 7.907845 6.391947 6.083487 8.112439 8.446505 11.895396 10.936018 9.815809 11.262319 13.019679 11.633531 10.955577 12.020603 13.265617 13.250377 4.356053 4.336582 2.518254 2.518668 0.000000 C16H20N2O2 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 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,13,18,19,11,12,16,17,8,9,7,6,5,15,14,10,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1NNCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s3;s3;s1s3s5;s8;s9;s11s12;s2s4s7;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9214246 0.1361573 0.1278360 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= 65460 LenC2= 10940 LenP2D= 34867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.30D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.117941545314 -879.912532763277 0.205408782037 -880.385340312985 -0.472807549708 -880.453515540931 -0.068175227946 -880.526898416255 -0.073382875324 -880.535333695226 -0.008435278971 -880.536494137055 -0.001160441829 -880.536687719153 -0.000193582097 -880.536712391443 -0.000024672291 -880.536593722908 0.000118668535 -880.536593326887 0.000000396021 -880.536594460926 -0.000001134038 -880.536594957814 -0.000000496889 -880.536595090564 -0.000000132749 -880.536595097022 -0.000000006458 -880.536595097434 -0.000000000413 -880.536595097510 -0.000000000075 -880.536595097536 -0.000000000026 -880.536595098 18 8.761367989123e+02 -5.046280358443e+03 1.791620050616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208121. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.78D+02 9.93D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.27D+02 2.00D+00. 120 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.33D-01 6.68D-02. 120 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.75D-04 8.33D-04. 74 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.41D-08 1.57D-05. 7 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.82D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.06D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 563 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.803 14.243 183.016 -6.496 -2.110 121.388 402.706 32.326 389.465 -11.475 -3.527 208.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3257.800S 2017-11-30T04:31:28.000+01:00 -18.73937 -18.73522 -14.04696 -14.04040 -10.00505 -10.00349 -9.95144 -9.94985 -9.94173 -9.93591 -9.93409 -9.91978 -9.91415 -9.90944 -9.90728 -9.90438 -9.90405 -9.90105 -9.89901 -9.89434 -0.95332 -0.94917 -0.87904 -0.86477 -0.77687 -0.74514 -0.73389 -0.70430 -0.67628 -0.66977 -0.65864 -0.63259 -0.59318 -0.57442 -0.57017 -0.54276 -0.52919 -0.50350 -0.49357 -0.48154 -0.45881 -0.44058 -0.43434 -0.42990 -0.41788 -0.41293 -0.40419 -0.39550 -0.38940 -0.38637 -0.38352 -0.37988 -0.37381 -0.36941 -0.35968 -0.35365 -0.34557 -0.33833 -0.32416 -0.32282 -0.32085 -0.31299 -0.30374 -0.30054 -0.29859 -0.29654 -0.29321 -0.25797 -0.22221 -0.21332 -0.20998 -0.20170 -0.18915 -0.04934 -0.03343 -0.03202 -0.00068 0.05572 0.06999 0.07352 0.07903 0.08590 0.08867 0.09735 0.10344 0.10459 0.10897 0.11155 0.11619 0.13186 0.13468 0.13786 0.14409 0.14813 0.15238 0.15429 0.15965 0.16658 0.17481 0.17867 0.17943 0.18322 0.18845 0.19302 0.19531 0.20338 0.20764 0.21293 0.21491 0.22375 0.22758 0.24065 0.24453 0.24965 0.25582 0.26025 0.26950 0.27555 0.28790 0.29271 0.29699 0.30003 0.30436 0.30932 0.31346 0.31730 0.33088 0.33323 0.34311 0.34763 0.35688 0.36214 0.36578 0.37113 0.37433 0.38170 0.39100 0.39582 0.40010 0.40376 0.41145 0.41633 0.42265 0.43014 0.43399 0.43962 0.44621 0.45561 0.45743 0.46671 0.47356 0.48144 0.48985 0.49390 0.50936 0.51668 0.53447 0.54349 0.55311 0.56021 0.57212 0.57852 0.62047 0.63103 0.64178 0.66103 0.67932 0.68712 0.70433 0.71714 0.72330 0.74829 0.76674 0.79526 0.81517 0.83194 0.84751 0.85010 0.86662 0.88755 0.90563 0.91338 0.91946 0.92826 0.94470 0.95704 0.96085 0.97277 0.98343 0.98846 1.00125 1.00931 1.01265 1.03686 1.04940 1.07273 1.08281 1.09241 1.10865 1.13004 1.13648 1.14395 1.14778 1.16065 1.18048 1.19099 1.23290 1.24810 1.29115 1.31109 1.31245 1.34387 1.39505 1.44158 1.45826 1.49402 1.50006 1.52848 1.70373 1.71218 22.29850 22.40539 22.46357 22.48481 22.55923 22.56276 22.56479 22.57229 22.59058 22.63969 22.64240 22.64834 22.65287 22.67540 22.69303 22.77948 31.51441 31.52662 41.56099 41.56285 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 37 38 39 40 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.289323 -0.244805 -0.122969 -0.222347 -0.255297 -0.454143 -0.550298 -0.396167 -0.386654 0.215649 -0.377657 -0.372662 -0.405786 0.147981 0.435183 -0.349587 -0.353996 -0.225954 -0.241253 -0.248690 0.254237 0.294027 0.231881 0.264255 0.246301 0.209843 0.271483 0.227274 0.214150 0.207480 0.213413 0.205670 0.206355 0.226462 0.193895 0.304488 0.250142 0.225654 0.224095 0.227673 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.289323 -0.244805 -0.122969 -0.222347 -0.001060 0.071765 -0.039742 0.085158 0.054770 0.215649 0.043235 0.039363 0.014570 0.147981 0.435183 -0.045099 -0.103854 -0.000300 -0.017158 -0.021017 0.00000 2.01922135e+00 -2.91954632e-01 1.17458440e+00 2.72802754e+02 1.42428588e+01 1.83015634e+02 -6.49634315e+00 -2.10978346e+00 1.21388384e+02 -24.0202 -6.5375 -4.8406 0.0003 0.0005 0.0006 19.6627 28.6938 50.6457 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8977 27.0214 50.5405 61.8254 64.6669 108.5298 113.3791 140.0868 181.0508 190.5462 231.3449 266.1562 281.3384 298.0308 337.6450 359.1712 390.4968 396.5815 409.8534 423.3005 445.1378 496.0779 511.4465 533.7695 565.0498 601.8135 614.4918 632.6330 654.5243 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