Gaussian 09 GINC-KIMIK2031 CBGUSER 000267653 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.1988999999998 0 1 AuxInfo=1/0/N:21,22,19,20,10,13,12,23,16,11,15,14,17,24,18,9,6,4,5,7,8,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,21.2,22.1,24.1/rA:40O1OO1NN2NNN2NCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s4s11;s6s10;s4s7;s5s14;s6;s1s8s15;s7s8s9;s16;s16;s19;s20;s21s22;s2s3s23;s10;s10;s12;s12;s13;s13;s4;s6;s7;s19;s20;s21;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28180.inp" -scrdir="/scratch/" chk=000267653.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 000267653 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 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 2 2 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 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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 12 12 13 13 14 15 16 16 19 19 20 20 21 21 22 22 23 17 24 40 24 12 14 31 11 15 13 16 32 14 18 33 17 18 18 38 39 11 13 25 26 12 27 28 29 30 15 17 19 20 21 34 22 35 23 36 23 37 24 1.2019 1.3887 0.992 1.2132 1.495 1.4221 1.0242 1.2967 1.41 1.4783 1.3956 1.0314 1.4103 1.4423 1.0203 1.4466 1.3077 1.4167 1.0138 1.0239 1.5033 1.5445 1.1098 1.1146 1.5274 1.1206 1.1103 1.114 1.1169 1.384 1.4876 1.4247 1.4191 1.3826 1.0886 1.3875 1.0852 1.4128 1.095 1.4066 1.0946 1.46 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 12 12 14 11 13 13 16 14 14 18 17 18 18 38 11 11 11 13 13 25 5 5 10 4 4 4 11 11 27 6 6 6 10 10 29 4 4 7 5 5 14 6 6 19 1 1 8 7 7 8 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 40 14 31 31 15 16 32 32 18 33 33 18 38 39 39 13 25 26 25 26 26 10 12 12 11 27 28 27 28 28 10 29 30 29 30 30 7 15 15 14 17 17 19 20 20 8 15 15 8 9 9 21 34 34 22 35 35 23 36 36 23 37 37 22 24 24 3 23 23 111.7223 115.2661 113.3735 114.7102 118.8757 121.4043 113.146 117.0576 116.4819 119.9165 121.153 123.2556 116.5002 113.4185 111.4353 114.1419 110.0129 108.5799 108.5122 109.3681 105.9039 121.0669 123.3362 115.5968 113.6523 106.597 109.6431 108.3176 111.55 106.7164 113.8096 109.6005 107.1455 109.3378 109.845 106.8574 116.3292 122.6381 121.0257 121.1534 116.9822 121.7895 118.1823 122.2939 119.4046 119.2869 127.1909 113.5142 123.5286 114.2671 122.1472 119.9539 119.8782 120.1656 119.8398 120.3648 119.7779 120.5462 120.498 118.955 120.7108 120.2596 119.0294 119.5381 118.6513 121.8105 117.883 111.9883 130.1282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 14 14 14 31 31 31 12 12 31 31 15 15 11 11 16 16 16 32 32 32 13 13 32 32 18 18 33 33 14 14 33 33 18 18 17 17 38 38 39 39 13 13 25 25 26 26 11 11 11 25 25 25 26 26 26 5 5 5 10 10 10 4 4 7 7 5 5 14 14 6 6 20 20 6 6 19 19 16 16 34 34 16 16 35 35 19 19 36 36 20 20 37 37 21 21 22 22 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 12 12 12 12 12 12 14 14 14 14 11 11 15 15 13 13 13 13 13 13 16 16 16 16 14 14 14 14 18 18 18 18 17 17 18 18 18 18 18 18 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 3 23 11 27 28 11 27 28 7 15 7 15 10 12 14 17 10 29 30 10 29 30 19 20 19 20 4 15 4 15 8 9 8 9 1 15 7 9 7 8 7 8 5 12 5 12 5 12 6 29 30 6 29 30 6 29 30 4 27 28 4 27 28 5 17 5 17 1 8 1 8 21 34 21 34 22 35 22 35 23 36 23 36 23 37 23 37 22 24 22 24 21 24 21 24 2 3 2 3 -0.6597 179.5894 22.2237 -97.0225 147.8223 -112.8127 127.9411 12.7859 171.0214 -8.0262 -54.544 126.4084 -176.3911 3.4955 13.3896 -169.7043 70.113 -52.6614 -168.2561 -77.09 160.1356 44.5409 -164.1748 19.8207 -18.1805 165.8149 -173.1497 5.9144 -10.6943 168.3698 -4.5193 172.7807 -166.7425 10.5575 177.1126 -3.8437 3.7558 -173.3369 48.2104 -134.4479 179.5836 -3.0747 -23.7074 156.3976 -145.9527 34.1523 98.5732 -81.3218 70.3636 -166.7181 -49.7568 -166.5727 -43.6545 73.3068 -51.4844 71.4339 -171.6048 -21.3352 96.9247 -145.9138 158.5571 -83.183 33.9785 -10.9318 172.312 170.0642 -6.6919 7.3579 -171.5951 -175.7571 5.2899 -175.5635 3.8862 0.5598 -179.9905 175.3259 -3.147 -0.6314 -179.1043 -0.5832 179.7233 179.9687 0.2751 0.731 -179.4631 179.2129 -0.9811 0.6709 -179.4686 -179.6309 0.2296 -0.7456 179.3985 179.4461 -0.4099 -179.8568 0.4312 0.0004 -179.7116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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= 15576 NPrTT= 80752 LenC2= 12474 LenP2D= 39091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.53D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00241 0.00438 0.00553 0.00813 0.01006 0.01102 0.01250 0.01294 0.01411 0.01543 0.01612 0.01677 0.01681 0.01749 0.01756 0.01805 0.01841 0.01856 0.01993 0.02008 0.02026 0.02061 0.02090 0.02100 0.02137 0.02159 0.02240 0.02339 0.04023 0.04484 0.04945 0.05399 0.05670 0.05755 0.06073 0.06777 0.09317 0.09468 0.09587 0.10566 0.12811 0.13292 0.15292 0.15385 0.15443 0.15863 0.15946 0.15998 0.16002 0.16020 0.16023 0.16169 0.20937 0.21456 0.22006 0.22044 0.22837 0.23126 0.23273 0.23848 0.24091 0.24283 0.24741 0.24776 0.24890 0.25026 0.25069 0.25249 0.25800 0.27518 0.28266 0.29030 0.30960 0.31497 0.31823 0.32004 0.32131 0.32357 0.32580 0.32632 0.33225 0.34247 0.34302 0.34801 0.35004 0.35413 0.37025 0.37357 0.38770 0.39734 0.40116 0.40786 0.42081 0.42475 0.42758 0.42912 0.43178 0.43656 0.43693 0.43891 0.44314 0.45355 0.45815 0.46025 0.46826 0.47925 0.48659 0.49786 0.52067 0.60278 0.65991 0.89009 1.00280 RFO step: Lambda=-1.35407235D-07. 1 2 3 0.00155318 0.00000180 0.00000000 0.00000431 0.00000391 0.00000391 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 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 2.38580 2.67822 1.87872 2.38251 2.79758 2.62149 1.92928 2.47766 2.67054 2.76578 2.61697 1.93832 2.64165 2.67313 1.93227 2.71099 2.49099 2.61675 1.92182 1.92370 2.86264 2.93546 2.10098 2.09925 2.91530 2.10259 2.08529 2.08675 2.08605 2.63974 2.80490 2.71284 2.70890 2.64049 2.07228 2.65099 2.06843 2.69457 2.06975 2.68595 2.06757 2.77648 1.87547 2.05226 2.09264 2.10475 2.09503 2.18457 1.97364 2.06796 2.06158 2.08802 2.10959 2.11463 2.15121 2.01844 2.08297 1.96693 1.90685 1.91329 1.91230 1.91231 1.84840 2.10527 2.11251 2.06527 1.91064 1.92830 1.90708 1.91061 1.93152 1.87556 1.98068 1.92062 1.87500 1.91455 1.89495 1.87453 2.07488 2.10872 2.09928 2.08186 2.09141 2.10109 2.07816 2.14349 2.06146 2.11062 2.15244 2.01955 2.16654 2.01756 2.09892 2.10864 2.07606 2.09846 2.10393 2.10022 2.07902 2.10990 2.10602 2.06727 2.11286 2.09715 2.07317 2.06955 2.07452 2.13911 2.09875 1.97224 2.21219 -0.00816 3.13493 0.63701 -1.46835 2.75485 -2.23100 1.94682 -0.11316 2.85337 -0.31454 -0.56379 2.55148 -3.06347 0.09609 0.29799 -2.98540 1.41083 -0.74193 -2.77751 -1.36662 2.76380 0.72822 -2.98866 0.16573 -0.22905 2.92534 3.12096 0.00554 -0.25214 2.91562 0.03898 -3.12245 -2.86812 0.25363 3.12410 -0.05237 -0.01259 -3.13347 0.29500 -2.86560 -3.11207 0.01052 -0.18677 2.93733 -2.31690 0.80721 1.94798 -1.21110 1.12068 -3.00642 -0.96280 -3.03545 -0.87937 1.16425 -1.01462 1.14146 -3.09810 -0.54632 1.56977 -2.64933 2.61283 -1.55426 0.50982 -0.18760 3.09660 2.92731 -0.07167 0.20148 -2.90431 -3.08350 0.09390 -3.13004 0.00429 -0.00064 3.13369 3.12512 -0.01027 -0.00380 -3.13918 0.00099 3.14098 -3.13325 0.00674 0.00797 -3.13785 -3.13976 -0.00239 0.00300 -3.13717 -3.13703 0.00599 -0.00749 3.13263 3.13827 -0.00480 -3.14134 0.00186 0.00173 -3.13825 -0.00003 0.00003 0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00006 0.00006 0.00000 0.00009 -0.00010 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00005 -0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 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0.00004 -0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00005 0.00002 -0.00002 -0.00002 -0.00006 -0.00001 -0.00001 0.00002 0.00003 -0.00015 0.00003 0.00000 -0.00006 -0.00005 -0.00027 -0.00007 0.00004 -0.00007 -0.00004 0.00000 -0.00001 -0.00009 0.00021 0.00001 0.00028 -0.00027 0.00019 0.00007 0.00003 0.00002 -0.00002 -0.00003 0.00003 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00012 -0.00011 0.00000 -0.00001 0.00003 0.00001 0.00005 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00013 0.00005 0.00038 0.00025 0.00036 0.00010 0.00004 0.00002 0.00004 -0.00010 0.00015 -0.00047 0.00005 -0.00068 -0.00024 -0.00040 -0.00009 0.00003 0.00003 0.00014 -0.00008 -0.00002 -0.00005 0.00002 0.00003 -0.00023 0.00025 -0.00005 0.00004 -0.00002 0.00003 -0.00004 -0.00001 0.00003 0.00005 -0.00003 0.00001 0.00019 -0.00022 0.00002 -0.00002 0.00007 0.00002 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00016 0.00003 -0.00041 0.00037 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00008 0.00005 0.00011 -0.00008 -0.00003 -0.00003 0.00011 0.00009 0.00003 -0.00012 -0.00397 -0.00403 -0.00418 0.00002 -0.00027 0.00409 0.00380 0.00024 -0.00004 -0.00010 0.00048 0.00086 0.00084 0.00082 0.00055 0.00053 0.00051 -0.00041 -0.00030 -0.00009 0.00002 -0.00097 -0.00067 -0.00297 -0.00268 0.00109 0.00001 0.00304 0.00196 -0.00119 -0.00120 -0.00009 0.00105 0.00656 0.00552 0.00096 -0.00008 -0.00091 -0.00064 -0.00105 -0.00078 -0.00106 -0.00079 0.00037 0.00037 0.00039 0.00045 0.00045 0.00047 0.00045 0.00045 0.00047 0.00017 0.00036 0.00040 -0.00010 0.00009 0.00013 0.00024 -0.00035 -0.00005 -0.00064 0.00095 0.00097 0.00154 0.00156 0.00009 0.00010 -0.00001 0.00000 -0.00012 -0.00016 -0.00001 -0.00006 0.00004 0.00002 0.00003 0.00001 0.00001 0.00000 0.00006 0.00005 -0.00004 -0.00006 -0.00002 -0.00004 0.00002 0.00004 0.00003 0.00005 -0.00001 0.00014 -0.00003 0.00012 2.38565 2.67825 1.87872 2.38245 2.79753 2.62122 1.92920 2.47770 2.67046 2.76575 2.61697 1.93831 2.64156 2.67334 1.93229 2.71127 2.49072 2.61694 1.92189 1.92373 2.86266 2.93544 2.10096 2.09928 2.91527 2.10262 2.08531 2.08674 2.08605 2.63986 2.80479 2.71284 2.70889 2.64052 2.07229 2.65104 2.06845 2.69458 2.06974 2.68592 2.06756 2.77661 1.87552 2.05265 2.09289 2.10512 2.09513 2.18461 1.97366 2.06800 2.06148 2.08817 2.10912 2.11468 2.15053 2.01820 2.08257 1.96684 1.90688 1.91332 1.91244 1.91223 1.84837 2.10522 2.11253 2.06530 1.91041 1.92855 1.90702 1.91065 1.93149 1.87559 1.98064 1.92061 1.87503 1.91460 1.89492 1.87454 2.07507 2.10850 2.09931 2.08184 2.09148 2.10111 2.07817 2.14349 2.06146 2.11062 2.15260 2.01940 2.16657 2.01714 2.09928 2.10864 2.07606 2.09846 2.10394 2.10025 2.07898 2.10989 2.10601 2.06729 2.11284 2.09714 2.07320 2.06957 2.07445 2.13916 2.09886 1.97216 2.21216 -0.00819 3.13503 0.63710 -1.46832 2.75473 -2.23498 1.94279 -0.11734 2.85339 -0.31481 -0.55970 2.55529 -3.06323 0.09605 0.29789 -2.98492 1.41169 -0.74109 -2.77669 -1.36607 2.76433 0.72873 -2.98906 0.16543 -0.22913 2.92536 3.11999 0.00486 -0.25511 2.91294 0.04007 -3.12244 -2.86509 0.25559 3.12291 -0.05357 -0.01268 -3.13242 0.30156 -2.86008 -3.11111 0.01043 -0.18769 2.93669 -2.31795 0.80643 1.94692 -1.21189 1.12105 -3.00605 -0.96242 -3.03500 -0.87893 1.16471 -1.01416 1.14191 -3.09764 -0.54615 1.57013 -2.64893 2.61273 -1.55417 0.50995 -0.18736 3.09625 2.92726 -0.07232 0.20244 -2.90334 -3.08196 0.09545 -3.12995 0.00439 -0.00065 3.13369 3.12500 -0.01043 -0.00381 -3.13924 0.00102 3.14100 -3.13322 0.00676 0.00798 -3.13785 -3.13970 -0.00234 0.00296 -3.13723 -3.13705 0.00594 -0.00747 3.13266 3.13829 -0.00476 -3.14135 0.00200 0.00171 -3.13813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000017 0.009631 0.001553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.065432e-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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 12 12 13 13 14 15 16 16 19 19 20 20 21 21 22 22 23 17 24 40 24 12 14 31 11 15 13 16 32 14 18 33 17 18 18 38 39 11 13 25 26 12 27 28 29 30 15 17 19 20 21 34 22 35 23 36 23 37 24 1.2625 1.4173 0.9942 1.2608 1.4804 1.3872 1.0209 1.3111 1.4132 1.4636 1.3848 1.0257 1.3979 1.4146 1.0225 1.4346 1.3182 1.3847 1.017 1.018 1.5148 1.5534 1.1118 1.1109 1.5427 1.1126 1.1035 1.1043 1.1039 1.3969 1.4843 1.4356 1.4335 1.3973 1.0966 1.4028 1.0946 1.4259 1.0953 1.4213 1.0941 1.4693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 24 12 12 14 11 13 13 16 14 14 18 17 18 18 38 11 11 11 13 13 25 5 5 10 4 4 4 11 11 27 6 6 6 10 10 29 4 4 7 5 5 14 6 6 19 1 1 8 7 7 8 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 40 14 31 31 15 16 32 32 18 33 33 18 38 39 39 13 25 26 25 26 26 10 12 12 11 27 28 27 28 28 10 29 30 29 30 30 7 15 15 14 17 17 19 20 20 8 15 15 8 9 9 21 34 34 22 35 35 23 36 36 23 37 37 22 24 24 3 23 23 107.4563 117.586 119.8993 120.5934 120.0366 125.1667 113.081 118.4855 118.1197 119.6347 120.8705 121.1594 123.2552 115.6481 119.3455 112.6968 109.2545 109.6232 109.5667 109.5673 105.9052 120.6233 121.038 118.331 109.4719 110.4835 109.2674 109.4698 110.6678 107.4618 113.4845 110.0433 107.4299 109.6957 108.5724 107.4027 118.882 120.8208 120.2799 119.2818 119.8289 120.3836 119.0699 122.8129 118.1132 120.9299 123.326 115.7119 124.1337 115.5975 120.2591 120.8161 118.9494 120.2331 120.5463 120.3337 119.1191 120.8884 120.6658 118.4457 121.058 120.1576 118.784 118.5764 118.8615 122.562 120.2495 113.0011 126.7494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 14 14 14 31 31 31 12 12 31 31 15 15 11 11 16 16 16 32 32 32 13 13 32 32 18 18 33 33 14 14 33 33 18 18 17 17 38 38 39 39 13 13 25 25 26 26 11 11 11 25 25 25 26 26 26 5 5 5 10 10 10 4 4 7 7 5 5 14 14 6 6 20 20 6 6 19 19 16 16 34 34 16 16 35 35 19 19 36 36 20 20 37 37 21 21 22 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 24 24 12 12 12 12 12 12 14 14 14 14 11 11 15 15 13 13 13 13 13 13 16 16 16 16 14 14 14 14 18 18 18 18 17 17 18 18 18 18 18 18 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 3 23 11 27 28 11 27 28 7 15 7 15 10 12 14 17 10 29 30 10 29 30 19 20 19 20 4 15 4 15 8 9 8 9 1 15 7 9 7 8 7 8 5 12 5 12 5 12 6 29 30 6 29 30 6 29 30 4 27 28 4 27 28 5 17 5 17 1 8 1 8 21 34 21 34 22 35 22 35 23 36 23 36 23 37 23 37 22 24 22 24 21 24 21 24 2 3 2 -0.4673 179.6182 36.4981 -84.1303 157.8414 -127.8271 111.5445 -6.4838 163.4861 -18.0218 -32.3028 146.1893 -175.5237 5.5055 17.0738 -171.051 80.8347 -42.5095 -159.1395 -78.3018 158.3541 41.724 -171.2374 9.4956 -13.1235 167.6095 178.8177 0.3172 -14.4466 167.053 2.2333 -178.9032 -164.3314 14.5321 178.9976 -3.0005 -0.7211 -179.5345 16.9024 -164.1867 -178.3083 0.6026 -10.7013 168.2969 -132.7486 46.2496 111.6108 -69.391 64.2103 -172.2554 -55.1646 -173.9187 -50.3844 66.7064 -58.1333 65.4011 -177.5082 -31.3019 89.9413 -151.7956 149.7043 -89.0525 29.2105 -10.7485 177.4223 167.7225 -4.1066 11.5441 -166.4046 -176.6714 5.3799 -179.3381 0.2458 -0.0366 179.5473 179.0561 -0.5883 -0.2176 -179.8619 0.0565 179.965 -179.5221 0.3864 0.4564 -179.7855 -179.895 -0.1369 0.1721 -179.7465 -179.7385 0.343 -0.4291 179.4863 179.8095 -0.2751 -179.9856 0.1066 0.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1988999999998 AuxInfo=1/0/N:21,22,19,20,10,13,12,23,16,11,15,14,17,24,18,9,6,4,5,7,8,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,21.2,22.1,24.1/rA:40O1OO1NN2NNN2NCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s4s11;s6s10;s4s7;s5s14;s6;s1s8s15;s7s8s9;s16;s16;s19;s20;s21s22;s2s3s23;s10;s10;s12;s12;s13;s13;s4;s6;s7;s19;s20;s21;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.131208 0.000000 9.539045 2.230739 0.000000 4.862023 10.022582 10.151863 0.000000 2.872908 8.524116 8.485833 2.889485 0.000000 4.492183 6.349737 6.488952 5.570937 2.980075 0.000000 4.098259 11.277994 10.950381 2.406288 3.722436 6.616401 0.000000 2.288744 11.348607 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AuxInfo=1/0/N:21,22,19,20,10,13,12,23,16,11,15,14,17,24,18,9,6,4,5,7,8,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,21.2,22.1,24.1/rA:40O1OO1NN2NNN2NCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s4s11;s6s10;s4s7;s5s14;s6;s1s8s15;s7s8s9;s16;s16;s19;s20;s21s22;s2s3s23;s10;s10;s12;s12;s13;s13;s4;s6;s7;s19;s20;s21;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.355400 0.000000 9.699676 2.323451 0.000000 4.836118 9.925312 9.914230 0.000000 2.894973 8.739815 8.632590 2.808338 0.000000 4.468289 6.442227 6.521291 5.265904 2.876542 0.000000 4.116896 11.172576 10.680438 2.398303 3.699342 6.342783 0.000000 2.348160 11.350051 10.562027 4.203592 3.761387 6.036668 2.414777 0.000000 4.692045 12.708150 11.843849 4.766784 5.546170 7.988940 2.368755 2.344059 0.000000 5.183580 7.583288 8.122439 3.811876 2.457078 2.523306 5.660938 6.197086 7.789049 0.000000 4.185091 8.499187 8.710597 2.468643 1.311120 3.086617 4.171782 4.830337 6.317676 1.514844 0.000000 5.076516 9.446513 9.728103 1.480416 2.486925 4.588100 3.721683 5.088540 6.059165 2.625411 1.542709 0.000000 4.891902 7.199876 7.643896 5.002378 2.808774 1.463590 6.453111 6.424400 8.330829 1.553379 2.554148 3.976237 0.000000 3.663749 10.208999 9.921892 1.387235 2.424759 5.135857 1.397901 2.817007 3.646395 4.271714 2.776003 2.453180 5.112844 0.000000 2.419943 9.746735 9.408923 2.421038 1.413186 4.136965 2.423768 2.471596 4.152213 3.763083 2.360304 2.818293 4.217715 1.396892 0.000000 5.512462 5.081983 5.169016 5.982811 3.955469 1.384840 7.087679 6.893500 8.695657 3.330655 4.033279 5.397279 2.528759 5.952273 5.111950 0.000000 1.262511 10.414750 9.804009 3.778468 2.507373 4.726360 2.854812 1.434594 3.671791 4.962264 3.703702 4.286204 5.052185 2.500360 1.484287 5.706955 0.000000 3.540675 11.655520 10.928216 3.679738 4.166594 6.663397 1.414561 1.318173 1.384722 6.441686 4.977249 4.852909 6.955789 2.412277 2.769268 7.438900 2.398452 0.000000 5.556100 4.862912 4.317885 6.497120 4.557692 2.431159 7.204878 6.793512 8.515253 4.528740 4.906294 6.210541 3.811922 6.269762 5.439475 1.435574 5.781333 7.374714 0.000000 6.846526 4.192819 4.898435 6.651203 4.951876 2.474708 8.078868 8.157155 9.854514 3.616278 4.682727 5.887588 3.011189 6.879346 6.193233 1.433491 6.967033 8.593382 2.460727 0.000000 6.861727 3.724367 2.921623 7.509740 5.843664 3.712975 8.237905 7.938121 9.490995 5.603551 6.076719 7.269706 4.986658 7.373672 6.675437 2.463428 7.035263 8.435478 1.397287 2.827598 0.000000 7.941441 2.790066 3.715830 7.648972 6.159523 3.744093 9.014208 9.131402 10.708235 4.904671 5.904200 7.003446 4.411680 7.901714 7.304870 2.463116 8.037826 9.519293 2.823529 1.402843 2.447916 0.000000 7.972443 2.407200 2.442307 8.054043 6.561254 4.248997 9.104617 9.056056 10.561542 5.782978 6.528912 7.643131 5.253267 8.141149 7.536252 2.864738 8.090568 9.468313 2.455866 2.458768 1.425903 1.421346 0.000000 9.306489 1.417251 1.260769 9.275606 7.960263 5.717233 10.280108 10.277533 11.652957 7.168405 7.906549 8.934248 6.703208 9.394146 8.869880 4.333478 9.400186 10.638300 3.783623 3.817443 2.492869 2.535120 1.469251 0.000000 5.911297 8.254446 9.006664 4.202351 3.237512 3.462791 6.225010 6.902177 8.424833 1.111792 2.154439 2.793788 2.192225 4.834427 4.446138 4.272748 5.681097 7.089840 5.555187 4.334717 6.586820 5.606707 6.631532 7.983532 0.000000 5.891836 6.767831 7.421231 4.016101 3.125618 2.776213 5.976306 6.717343 8.141387 1.110876 2.158490 2.967003 2.191550 4.642635 4.330077 3.109987 5.580317 6.845943 4.265435 3.105509 5.131140 4.226911 5.135879 6.437615 1.773995 0.000000 5.327707 10.364953 10.720604 2.140659 3.010981 5.211860 4.098788 5.388789 6.349952 3.124412 2.182239 1.112643 4.381983 2.940579 3.250263 6.170913 4.595772 5.176530 7.073104 6.645748 8.197701 7.840095 8.562182 9.889362 2.952282 3.687845 0.000000 6.076559 9.081497 9.558566 2.118358 3.342918 4.922168 4.511277 6.065078 6.878226 2.732930 2.190740 1.103490 4.255895 3.339775 3.812536 5.521784 5.296061 5.738110 6.398951 5.758691 7.312265 6.768314 7.496274 8.708021 2.753332 2.714913 1.786759 0.000000 5.926115 6.863860 7.591426 5.926891 3.901201 2.114076 7.515114 7.525827 9.429209 2.188286 3.494817 4.783429 1.104259 6.157862 5.312862 2.755745 6.146817 8.054982 4.158117 2.752010 5.152176 4.110961 5.156990 6.549120 2.463669 2.559188 5.128832 4.884043 0.000000 4.396447 8.193068 8.528512 5.160766 2.741232 2.080521 6.402665 6.131187 8.162385 2.173449 2.752253 4.154000 1.103892 5.098009 4.053690 3.367028 4.710044 6.780813 4.502105 4.013848 5.775158 5.408656 6.177870 7.639825 2.551784 3.092558 4.331293 4.646913 1.779643 0.000000 5.680777 9.997765 9.988057 1.020929 3.701584 5.934772 2.668141 4.787124 4.933203 4.461975 3.278053 2.177320 5.739188 2.099598 3.292562 6.477453 4.564905 4.047320 6.911428 7.044571 7.787096 7.911198 8.266964 9.387530 4.839703 4.442356 2.864492 2.361158 6.607060 6.021891 0.000000 3.489026 7.118551 6.903435 4.918306 2.335473 1.025714 5.647881 5.099206 7.125693 2.923849 2.970622 4.468596 2.090751 4.538715 3.410719 2.079615 3.798724 5.815585 2.607050 3.378301 3.996198 4.537449 4.806722 6.245434 3.910716 3.320960 5.085280 4.995870 2.970274 2.310878 5.641329 0.000000 5.116584 11.763179 11.330889 2.607227 4.520704 7.175971 1.022516 3.313783 2.578116 6.249573 4.781674 4.024007 7.197417 2.100768 3.337026 7.877399 3.857553 2.128574 8.027353 8.775787 8.999582 9.675772 9.795423 10.925839 6.715440 6.494091 4.325169 4.671259 8.225104 7.187382 2.562882 6.546998 0.000000 4.757822 5.842862 4.986933 6.341668 4.288517 2.651126 6.697603 6.000570 7.777837 4.838160 4.916478 6.229745 4.107046 5.886744 4.965500 2.188013 5.060315 6.682322 1.096602 3.453293 2.167487 3.920088 3.450199 4.659564 5.907675 4.755509 7.062498 6.586060 4.656398 4.584188 6.809325 2.389846 7.580536 0.000000 7.164022 4.814588 5.846322 6.633703 5.025354 2.745510 8.294383 8.512559 10.218828 3.221444 4.534067 5.663494 2.709041 7.007121 6.360180 2.199506 7.259409 8.913354 3.460984 1.094568 3.922064 2.158815 3.442062 4.691852 3.696403 2.747048 6.302707 5.451776 2.142098 3.722539 7.058704 3.749508 8.945140 4.369317 0.000000 7.194078 4.070590 2.594256 8.100154 6.509716 4.599836 8.570342 8.140720 9.592211 6.550654 6.870397 8.023258 5.949747 7.851435 7.177026 3.460323 7.379160 8.644984 2.170971 3.922702 1.095265 3.434116 2.172694 2.676461 7.571613 6.096198 8.979761 8.110152 6.186387 6.669806 8.330347 4.709235 9.333933 2.508079 5.017069 0.000000 8.940548 2.418952 4.013570 8.321620 6.999862 4.638842 9.850799 10.109416 11.635894 5.463188 6.592500 7.586374 5.076823 8.707184 8.184220 3.455848 9.004811 10.442878 3.917562 2.169611 3.436148 1.094109 2.171381 2.753154 6.008677 4.704872 8.389102 7.220575 4.598912 6.095504 8.529334 5.503707 10.457100 5.014127 2.485169 4.330955 0.000000 5.598352 12.966405 12.120550 4.899305 6.116162 8.570002 2.606776 3.267647 1.016985 8.211898 6.741124 6.298565 8.890241 3.990735 4.755033 9.196076 4.506257 2.120421 9.009064 10.280311 9.903901 11.072609 10.916911 11.947227 8.824487 8.466161 6.624581 7.004125 9.973222 8.807211 4.858531 7.762403 2.443509 8.333551 10.640165 9.989618 11.960357 0.000000 4.747689 13.174388 12.177830 5.659208 6.093127 8.404833 3.278189 2.499393 1.017978 8.438501 6.995105 6.883067 8.832278 4.447084 4.715475 9.120067 3.931519 2.043042 8.845091 10.353612 9.821781 11.197749 10.974872 12.054132 9.108269 8.837105 7.151139 7.750116 9.936026 8.597667 5.892768 7.480849 3.582770 8.017162 10.768570 9.848582 12.167369 1.756489 0.000000 11.197611 0.994176 2.354837 10.770015 9.653610 7.389826 11.956324 12.133000 13.422639 8.553040 9.433572 10.348749 8.184386 11.045482 10.614612 6.018036 11.250414 12.418855 5.680278 5.180102 4.442352 3.777555 3.245920 1.960185 9.229589 7.718113 11.288882 9.965126 7.856198 9.172743 10.794609 8.028862 12.528754 6.602783 5.806751 4.591885 3.388647 13.651046 13.873279 0.000000 0.4199462 0.0948930 0.0884151 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= 256 256 256 256 256 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 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= 15576 NPrTT= 80752 LenC2= 12487 LenP2D= 39115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.84D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 258 258 258 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1133.47269217358 -1132.73502515758 0.737667016005 -1133.56840853308 -0.833383375500 -1133.85680655286 -0.288398019782 -1133.90728558394 -0.050479031076 -1133.94678228752 -0.039496703587 -1133.95094717854 -0.004164891015 -1133.95178654779 -0.000839369255 -1133.95186651382 -0.000079966026 -1133.95187814531 -0.000011631489 -1133.95199256711 -0.000114421805 -1133.95199103196 0.000001535148 -1133.95199341758 -0.000002385616 -1133.95199355832 -0.000000140736 -1133.95199361765 -0.000000059330 -1133.95199362412 -0.000000006477 -1133.95199362443 -0.000000000309 -1133.95199362448 -0.000000000046 -1133.95199362448 -0.000000000003 -1133.95199362 19 1.129339806756e+03 -6.476720008784e+03 2.298890941011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28716886e+00 -3.01370084e+00 1.81086086e+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 8 7 7 7 7 7 7 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 0.052200961 0.035095838 -0.056498222 0.010130861 -0.031266287 -0.001641456 0.007701780 0.068454915 0.027062485 0.012639870 0.015682531 0.001571484 0.000674341 0.005347662 -0.003104413 -0.005743424 -0.007079919 0.003591650 0.007675434 0.012142253 -0.014030206 -0.008768310 0.004270685 -0.000535636 0.014979857 0.003089684 -0.002336532 0.005122033 -0.004470431 0.001349406 0.006915635 -0.011282215 0.005568095 -0.015413561 -0.010589764 -0.007990406 0.003503574 0.006791854 -0.010198223 -0.014896617 -0.007120476 0.012891603 0.002560664 0.007768679 -0.009476867 -0.010450894 0.005582537 -0.014194608 -0.054153298 -0.035364611 0.058938519 -0.004902881 -0.011102794 0.009044570 -0.003820810 -0.000701192 -0.002821999 -0.004093062 -0.001782954 -0.003417596 0.003336691 0.008793902 0.006843364 0.007609789 -0.008882207 0.004535619 0.003380326 0.005109415 0.003254186 -0.005125869 -0.043810829 -0.017452255 -0.001713705 -0.000680585 0.000941438 0.000355633 -0.000991521 -0.002284385 0.005580987 0.000453773 0.002916176 -0.000976902 0.003468073 -0.002420950 -0.004169659 0.004093236 0.000923352 0.003544598 -0.001406066 0.006919618 -0.004391720 -0.000129165 0.003523771 0.002440378 -0.003338378 0.000000438 -0.002442905 -0.001528001 -0.001356210 -0.003554824 0.002946374 -0.002394761 -0.000252972 -0.005387063 -0.001918976 0.000700777 -0.000068844 0.000673434 -0.000266562 0.001102027 0.000159006 -0.005234915 -0.005960235 0.009716981 0.001846376 -0.002066946 -0.005851949 -0.002527676 0.004817041 -0.000499542 0.068454915 0.015222379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1133.97292777071 -1133.97296478142 -0.000037010711 -1133.97316744172 -0.000202660302 -1133.97316017743 0.000007264287 -1133.97316901662 -0.000008839189 -1133.97316899649 0.000000020133 -1133.97316917330 -0.000000176806 -1133.97316918937 -0.000000016078 -1133.97316919007 -0.000000000700 -1133.97316919035 -0.000000000278 -1133.97316919035 0.000000000005 -1133.97316919034 0.000000000005 -1133.97316919 12 1.128745879129e+03 -6.468791766373e+03 2.295406792813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782575 -18.734935 -18.716153 -14.084869 -14.064735 -14.044222 -14.015022 -14.006932 -13.988307 -10.040753 -10.019531 -10.008008 -9.987687 -9.974919 -9.964745 -9.947587 -9.940462 -9.939187 -9.922477 -9.900884 -9.899198 -9.898352 -9.895531 -9.893226 -0.984345 -0.965438 -0.921466 -0.915202 -0.902891 -0.868523 -0.854855 -0.846345 -0.817022 -0.764221 -0.742687 -0.703130 -0.672034 -0.669494 -0.665072 -0.628254 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22.584752 22.588974 22.594852 22.656087 22.667845 22.670497 22.738524 22.789433 31.407519 31.442808 31.494636 31.531766 31.547981 31.552455 41.485951 41.572792 41.591591 29.116550 29.117481 29.117315 22.044683 22.046665 22.046324 22.045044 22.045567 22.045184 15.959484 15.956349 15.957134 15.956905 15.957969 15.955854 15.957197 15.953769 15.958576 15.955947 15.954594 15.953981 15.954853 15.954740 15.954677 2.496859 1.849067 2.434354 1.916398 2.844852 1.969627 1.880011 2.046584 2.097728 1.536739 1.665247 1.630063 1.690909 1.612547 1.652634 1.721247 1.801717 1.639306 1.595615 1.554811 1.499517 1.509748 1.711472 1.632030 1.488877 1.296699 1.549269 1.624157 1.460348 1.516738 1.353685 1.419646 1.316838 1.252025 1.434506 1.852189 1.576108 1.454125 1.442211 1.461529 1.297487 1.459629 1.321237 1.568082 2.122322 1.816622 1.352006 1.200960 2.065426 1.558762 1.491798 1.785698 1.535785 2.227421 1.891269 1.937969 1.206202 1.889633 2.456777 1.712441 2.370962 1.649577 1.758825 1.921586 2.094667 1.375793 1.901407 1.383782 1.362446 1.938509 1.532337 1.594085 1.568513 1.260417 1.729543 1.530811 1.330233 1.657932 1.138560 1.313562 1.552416 1.380577 1.818515 1.506182 1.754779 1.627426 1.686300 1.919982 1.614511 1.568685 1.864615 1.957144 2.009471 1.762938 1.605498 1.344754 1.628810 1.520672 1.439587 1.304133 1.530825 1.372684 1.510939 1.568322 1.671005 1.516853 1.325188 1.800232 1.785652 1.580875 1.696648 2.008262 1.543776 1.820679 1.794806 1.808009 2.118528 1.452012 1.592297 1.472159 1.707905 1.541885 1.701613 2.244919 1.662788 1.691876 2.297873 2.188398 2.320739 1.903051 1.764389 2.044152 2.311118 2.271791 1.979909 2.095230 2.105714 2.147924 2.505912 2.535490 1.913599 2.465453 2.105575 2.360051 2.083600 2.047058 2.114210 1.789599 2.121919 2.619910 1.954919 3.065650 2.502103 2.697129 2.717386 2.519594 2.602051 2.350918 2.538619 2.978114 2.559933 2.086437 2.001418 2.385319 2.548086 2.274539 2.404331 2.505157 2.527642 2.424435 2.573768 2.408925 2.684183 2.469234 2.603800 2.635314 2.655196 2.620856 2.733003 2.885422 2.628186 2.802884 2.625578 2.744788 2.574141 2.887832 2.954686 2.606097 2.765320 2.799118 2.814624 2.865388 2.829223 2.889659 2.808497 2.822828 2.754878 2.640401 3.096272 2.814940 2.686242 2.702851 2.749421 2.920541 2.684084 2.854774 2.769846 2.856774 2.691778 2.848664 2.871377 3.027967 3.132999 3.014818 3.462933 3.348972 3.746056 3.933786 2.966111 4.069415 3.737594 4.819121 5.194090 5.178768 57.412166 57.405799 57.401534 57.418792 57.406891 57.400836 57.404623 57.406330 57.387952 57.402714 57.380447 57.390283 57.392761 57.399675 57.381432 80.072260 80.073790 80.072329 80.071780 80.071204 80.068517 105.853782 105.841280 105.842609 1.128745879129D+03 PT7459.300S Fri Mar 2 08:47:41 2018 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 O N N N N N N 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 -0.164215 -0.463646 -0.244993 -0.380023 -0.012702 -0.367000 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0.51295 0.22188 0.49338 0.19797 0.48287 0.16061 0.47517 0.15071 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 O N N N N N N 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 -0.224349 -0.456338 -0.276786 -0.423188 -0.039887 -0.374740 -0.446763 -0.035384 -0.622994 -0.503957 0.215324 -0.480195 -0.445181 0.352810 -0.118797 0.455501 -0.018043 0.155335 -0.422129 -0.352502 -0.344094 -0.341872 0.256897 0.091151 0.214304 0.250117 0.244779 0.235598 0.217036 0.248186 0.308213 0.348367 0.304720 0.236470 0.222837 0.265093 0.265168 0.308654 0.356517 0.374119 0.00000 -3.98504904e+00 -3.25285471e+00 2.16813575e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.1290 -8.2679 5.5109 14.1889 -115.2039 -132.9616 -148.3655 -4.5589 -37.3440 9.1841 16.9731 -0.7846 -16.1885 -4.5589 -37.3440 9.1841 -338.3642 -20.9770 114.7919 -50.2771 -31.3714 163.7020 -7.3439 -47.0140 34.3835 -66.5972 -9969.6415 -1939.9206 -1710.1263 -540.8310 -1442.8489 169.2005 -99.0031 -1016.9795 -133.4443 -2268.1409 -2143.7341 -683.7373 -67.8565 -527.1319 52.3390 0 -1133.9731692 3.101E-9 3.898E-5 12.6190827,-0.5833246,-12.0357581,-3.3894427,-27.7643719,6.8281269 C01 [X(C15H16N6O3)] -3.985049 -3.2528547 2.1681357 @ -0.000040931 0.000010901 0.000021679 0.000006961 -0.000024225 0.000004916 0.000005812 0.000028609 0.000029570 0.000052035 0.000041907 -0.000032033 0.000000890 0.000000709 -0.000003917 -0.000016745 -0.000035345 0.000047601 0.000035692 -0.000103754 -0.000020741 -0.000121688 -0.000028813 0.000106216 -0.000079559 -0.000022026 -0.000002811 0.000051970 0.000003996 -0.000004707 -0.000038049 -0.000000370 0.000017839 -0.000028054 -0.000001839 -0.000006034 0.000011869 0.000030943 -0.000010659 -0.000104781 -0.000006798 0.000110949 0.000003459 0.000063806 -0.000059843 -0.000037013 0.000025743 -0.000036808 0.000144265 -0.000091041 -0.000054789 0.000119305 0.000156272 -0.000054364 0.000001404 -0.000016791 -0.000000603 0.000001449 -0.000003575 -0.000004765 0.000006988 0.000011992 0.000014438 0.000007310 -0.000001849 0.000011026 -0.000014709 -0.000015182 -0.000010532 -0.000004911 -0.000010640 -0.000040133 -0.000012157 0.000001314 -0.000005781 -0.000008594 -0.000012553 -0.000003649 0.000005362 -0.000003657 0.000008569 0.000007049 0.000000925 -0.000000635 0.000004318 0.000001000 -0.000002240 -0.000002642 0.000005020 0.000011482 -0.000006459 -0.000012056 -0.000011072 0.000025989 -0.000002578 -0.000015836 -0.000010608 0.000004462 -0.000015085 -0.000000215 0.000005840 0.000000105 -0.000002361 -0.000002937 -0.000008200 0.000000301 -0.000004653 0.000000544 -0.000003897 -0.000001113 -0.000006667 0.000033893 0.000008788 0.000019126 -0.000003563 0.000000361 -0.000000012 0.000010616 -0.000000794 0.000007856 312.1988999999998 AuxInfo=1/0/N:21,22,19,20,10,13,12,23,16,11,15,14,17,24,18,9,6,4,5,7,8,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,21.2,22.1,24.1/rA:40O1OO1NN2NNN2NCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s4s11;s6s10;s4s7;s5s14;s6;s1s8s15;s7s8s9;s16;s16;s19;s20;s21s22;s2s3s23;s10;s10;s12;s12;s13;s13;s4;s6;s7;s19;s20;s21;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000267653 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H16N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1988999999998 0 1 AuxInfo=1/0/N:21,22,19,20,10,13,12,23,16,11,15,14,17,24,18,9,6,4,5,7,8,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,21.2,22.1,24.1/rA:40O1OO1NN2NNN2NCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s4s11;s6s10;s4s7;s5s14;s6;s1s8s15;s7s8s9;s16;s16;s19;s20;s21s22;s2s3s23;s10;s10;s12;s12;s13;s13;s4;s6;s7;s19;s20;s21;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29128.inp" -scrdir="/scratch/" chk=000267653-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 000267653 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 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 2 2 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 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| 0.000253 0.000065 0.079464 0.027243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.060508e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1910.6659227603 272 640 272 86 86 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 0 312.1988999999998 AuxInfo=1/0/N:21,22,19,20,10,13,12,23,16,11,15,14,17,24,18,9,6,4,5,7,8,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,21.2,22.1,24.1/rA:40O1OO1NN2NNN2NCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s4s11;s6s10;s4s7;s5s14;s6;s1s8s15;s7s8s9;s16;s16;s19;s20;s21s22;s2s3s23;s10;s10;s12;s12;s13;s13;s4;s6;s7;s19;s20;s21;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.355400 0.000000 9.699676 2.323451 0.000000 4.836117 9.925312 9.914230 0.000000 2.894972 8.739816 8.632590 2.808338 0.000000 4.468289 6.442228 6.521291 5.265904 2.876542 0.000000 4.116896 11.172576 10.680438 2.398302 3.699341 6.342782 0.000000 2.348161 11.350052 10.562027 4.203592 3.761387 6.036668 2.414777 0.000000 4.692045 12.708151 11.843849 4.766783 5.546170 7.988939 2.368756 2.344059 0.000000 5.183580 7.583288 8.122440 3.811876 2.457078 2.523307 5.660937 6.197086 7.789049 0.000000 4.185091 8.499188 8.710598 2.468643 1.311120 3.086617 4.171781 4.830337 6.317675 1.514844 0.000000 5.076515 9.446514 9.728103 1.480416 2.486925 4.588100 3.721682 5.088539 6.059165 2.625411 1.542709 0.000000 4.891902 7.199876 7.643896 5.002378 2.808774 1.463590 6.453111 6.424401 8.330829 1.553380 2.554148 3.976237 0.000000 3.663749 10.209000 9.921892 1.387234 2.424760 5.135858 1.397900 2.817007 3.646394 4.271715 2.776003 2.453180 5.112845 0.000000 2.419942 9.746735 9.408923 2.421038 1.413186 4.136964 2.423768 2.471597 4.152213 3.763083 2.360304 2.818293 4.217715 1.396892 0.000000 5.512461 5.081984 5.169017 5.982810 3.955468 1.384839 7.087678 6.893500 8.695657 3.330655 4.033279 5.397278 2.528759 5.952273 5.111949 0.000000 1.262511 10.414750 9.804009 3.778468 2.507373 4.726360 2.854812 1.434594 3.671790 4.962265 3.703702 4.286204 5.052186 2.500360 1.484288 5.706955 0.000000 3.540676 11.655520 10.928216 3.679738 4.166595 6.663397 1.414561 1.318173 1.384722 6.441686 4.977249 4.852909 6.955790 2.412277 2.769269 7.438900 2.398452 0.000000 5.556099 4.862912 4.317885 6.497120 4.557691 2.431159 7.204877 6.793512 8.515254 4.528740 4.906293 6.210541 3.811921 6.269762 5.439475 1.435573 5.781333 7.374714 0.000000 6.846526 4.192819 4.898435 6.651203 4.951876 2.474709 8.078868 8.157156 9.854514 3.616278 4.682728 5.887588 3.011189 6.879347 6.193233 1.433492 6.967034 8.593383 2.460727 0.000000 6.861727 3.724367 2.921623 7.509741 5.843664 3.712976 8.237905 7.938121 9.490995 5.603552 6.076720 7.269707 4.986659 7.373673 6.675437 2.463428 7.035263 8.435479 1.397288 2.827599 0.000000 7.941441 2.790066 3.715830 7.648973 6.159523 3.744092 9.014208 9.131403 10.708235 4.904671 5.904200 7.003446 4.411680 7.901715 7.304870 2.463117 8.037826 9.519293 2.823528 1.402842 2.447916 0.000000 7.972442 2.407200 2.442307 8.054042 6.561253 4.248997 9.104617 9.056056 10.561542 5.782978 6.528912 7.643131 5.253267 8.141149 7.536251 2.864738 8.090568 9.468313 2.455866 2.458768 1.425903 1.421345 0.000000 9.306489 1.417252 1.260769 9.275606 7.960263 5.717233 10.280108 10.277534 11.652957 7.168405 7.906549 8.934248 6.703208 9.394147 8.869880 4.333479 9.400186 10.638300 3.783623 3.817442 2.492869 2.535120 1.469251 0.000000 5.911297 8.254446 9.006664 4.202352 3.237512 3.462791 6.225009 6.902177 8.424833 1.111792 2.154439 2.793789 2.192225 4.834427 4.446138 4.272747 5.681097 7.089841 5.555187 4.334717 6.586821 5.606707 6.631532 7.983531 0.000000 5.891835 6.767831 7.421231 4.016101 3.125618 2.776213 5.976305 6.717343 8.141387 1.110875 2.158490 2.967003 2.191549 4.642635 4.330077 3.109986 5.580317 6.845943 4.265434 3.105509 5.131140 4.226911 5.135878 6.437615 1.773995 0.000000 5.327707 10.364953 10.720604 2.140659 3.010982 5.211861 4.098788 5.388790 6.349952 3.124411 2.182239 1.112643 4.381983 2.940580 3.250263 6.170913 4.595772 5.176530 7.073103 6.645749 8.197701 7.840096 8.562181 9.889362 2.952282 3.687845 0.000000 6.076558 9.081498 9.558566 2.118358 3.342918 4.922168 4.511276 6.065078 6.878225 2.732929 2.190739 1.103490 4.255895 3.339775 3.812536 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7.125693 2.923849 2.970622 4.468596 2.090751 4.538716 3.410719 2.079614 3.798725 5.815586 2.607050 3.378301 3.996199 4.537449 4.806722 6.245434 3.910715 3.320959 5.085280 4.995869 2.970274 2.310877 5.641329 0.000000 5.116584 11.763179 11.330889 2.607227 4.520705 7.175971 1.022516 3.313783 2.578116 6.249572 4.781674 4.024007 7.197417 2.100767 3.337026 7.877398 3.857553 2.128574 8.027353 8.775787 8.999582 9.675772 9.795423 10.925839 6.715440 6.494091 4.325169 4.671258 8.225104 7.187382 2.562882 6.546998 0.000000 4.757822 5.842863 4.986933 6.341668 4.288517 2.651126 6.697603 6.000570 7.777837 4.838161 4.916478 6.229746 4.107047 5.886745 4.965501 2.188013 5.060315 6.682323 1.096602 3.453294 2.167487 3.920088 3.450199 4.659564 5.907675 4.755509 7.062499 6.586060 4.656398 4.584188 6.809325 2.389846 7.580536 0.000000 7.164022 4.814588 5.846321 6.633703 5.025354 2.745510 8.294383 8.512559 10.218828 3.221444 4.534067 5.663494 2.709040 7.007122 6.360180 2.199506 7.259410 8.913355 3.460983 1.094567 3.922063 2.158815 3.442061 4.691851 3.696403 2.747048 6.302708 5.451776 2.142098 3.722539 7.058704 3.749508 8.945141 4.369317 0.000000 7.194078 4.070591 2.594256 8.100155 6.509716 4.599836 8.570342 8.140720 9.592211 6.550655 6.870397 8.023259 5.949747 7.851436 7.177026 3.460324 7.379161 8.644985 2.170972 3.922703 1.095265 3.434116 2.172694 2.676461 7.571613 6.096199 8.979762 8.110152 6.186387 6.669806 8.330347 4.709236 9.333934 2.508079 5.017068 0.000000 8.940547 2.418951 4.013570 8.321621 6.999862 4.638842 9.850799 10.109416 11.635894 5.463188 6.592500 7.586374 5.076823 8.707184 8.184220 3.455849 9.004811 10.442878 3.917562 2.169610 3.436148 1.094109 2.171381 2.753154 6.008677 4.704872 8.389102 7.220576 4.598912 6.095503 8.529334 5.503707 10.457101 5.014127 2.485169 4.330956 0.000000 5.598352 12.966405 12.120550 4.899305 6.116162 8.570002 2.606776 3.267646 1.016985 8.211898 6.741124 6.298564 8.890242 3.990735 4.755033 9.196075 4.506257 2.120421 9.009064 10.280311 9.903900 11.072609 10.916910 11.947227 8.824487 8.466160 6.624581 7.004124 9.973222 8.807211 4.858531 7.762403 2.443509 8.333551 10.640165 9.989618 11.960357 0.000000 4.747689 13.174388 12.177830 5.659208 6.093127 8.404833 3.278190 2.499393 1.017978 8.438501 6.995105 6.883066 8.832279 4.447084 4.715476 9.120067 3.931519 2.043042 8.845091 10.353613 9.821781 11.197749 10.974872 12.054132 9.108269 8.837105 7.151139 7.750116 9.936026 8.597667 5.892768 7.480849 3.582771 8.017162 10.768570 9.848582 12.167369 1.756489 0.000000 11.197611 0.994176 2.354836 10.770015 9.653610 7.389825 11.956323 12.133000 13.422639 8.553040 9.433572 10.348749 8.184385 11.045483 10.614611 6.018037 11.250414 12.418855 5.680278 5.180101 4.442352 3.777555 3.245920 1.960184 9.229589 7.718113 11.288882 9.965126 7.856197 9.172742 10.794608 8.028862 12.528754 6.602782 5.806751 4.591884 3.388647 13.651046 13.873278 0.000000 C15H16N6O3 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 0 312.1988999999998 AuxInfo=1/0/N:21,22,19,20,10,13,12,23,16,11,15,14,17,24,18,9,6,4,5,7,8,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,21.2,22.1,24.1/rA:40O1OO1NN2NNN2NCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s4s11;s6s10;s4s7;s5s14;s6;s1s8s15;s7s8s9;s16;s16;s19;s20;s21s22;s2s3s23;s10;s10;s12;s12;s13;s13;s4;s6;s7;s19;s20;s21;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4199462 0.0948930 0.0884151 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= 15576 NPrTT= 80752 LenC2= 12487 LenP2D= 39115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.84D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 258 258 258 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1133.48586364975 -1132.54717609972 0.938687550026 -1133.54027730310 -0.993101203378 -1133.92356377208 -0.383286468987 -1133.92027826895 0.003285503134 -1133.94287060423 -0.022592335280 -1133.97267164183 -0.029801037604 -1133.97311034827 -0.000438706440 -1133.97315339150 -0.000043043221 -1133.97317327995 -0.000019888451 -1133.97317760170 -0.000004321754 -1133.97318035526 -0.000002753555 -1133.97318029072 0.000000064538 -1133.97318066568 -0.000000374959 -1133.97318096636 -0.000000300685 -1133.97318104787 -0.000000081506 -1133.97318105049 -0.000000002621 -1133.97318105074 -0.000000000253 -1133.97318105080 -0.000000000062 -1133.97318105075 0.000000000057 -1133.97318105 20 1.128745916760e+03 -6.468792019530e+03 2.295406998959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447825. 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= 37128 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= 1.60D-14 1.00D-09 XBig12= 7.39D+02 1.95D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.61D+02 3.23D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.11D+00 1.17D-01. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 7.69D-04 3.34D-03. 96 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.64D-07 4.52D-05. 14 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.17D-11 3.47D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.61D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 593 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.948 10.019 228.224 -16.281 -5.754 176.216 520.136 5.055 467.878 -37.337 -12.092 413.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3972.300S Fri Mar 2 09:04:23 2018 -18.78258 -18.73493 -18.71615 -14.08487 -14.06474 -14.04422 -14.01502 -14.00693 -13.98831 -10.04076 -10.01953 -10.00801 -9.98768 -9.97492 -9.96474 -9.94759 -9.94045 -9.93919 -9.92248 -9.90088 -9.89919 -9.89835 -9.89553 -9.89322 -0.98435 -0.96544 -0.92146 -0.91520 -0.90289 -0.86852 -0.85485 -0.84634 -0.81702 -0.76422 -0.74269 -0.70313 -0.67203 -0.66949 -0.66507 -0.62825 -0.60893 -0.59661 -0.56863 -0.56026 -0.55438 -0.54705 -0.51443 -0.50532 -0.48975 -0.47779 -0.47512 -0.46733 -0.45915 -0.45726 -0.44287 -0.43235 -0.42182 -0.41227 -0.40283 -0.38997 -0.38700 -0.37664 -0.37275 -0.36914 -0.36501 -0.35944 -0.34783 -0.33938 -0.33520 -0.33364 -0.32580 -0.32102 -0.31316 -0.29609 -0.28704 -0.26419 -0.25900 -0.24604 -0.22827 -0.22066 -0.21946 -0.21735 -0.20714 -0.19139 -0.18364 -0.16600 -0.07970 -0.05743 -0.05177 -0.02798 -0.01837 0.00493 0.01890 0.03145 0.05050 0.05981 0.06173 0.07469 0.08223 0.08394 0.09353 0.09843 0.10680 0.11510 0.12020 0.12678 0.13139 0.13975 0.14683 0.15288 0.15896 0.16262 0.16714 0.17177 0.17486 0.18262 0.18696 0.19472 0.19874 0.20182 0.21283 0.21539 0.22124 0.22866 0.23413 0.23899 0.24476 0.25553 0.26259 0.26659 0.27342 0.28178 0.28370 0.29445 0.29593 0.29872 0.30332 0.31418 0.31860 0.32369 0.33349 0.34098 0.34230 0.34851 0.35214 0.36003 0.36695 0.36938 0.37249 0.38023 0.38667 0.39220 0.39682 0.40106 0.40919 0.41390 0.41921 0.42559 0.42848 0.43703 0.44147 0.44584 0.45224 0.45492 0.45907 0.46072 0.47291 0.47741 0.49190 0.50124 0.51597 0.52477 0.53597 0.53723 0.53987 0.54138 0.56061 0.56376 0.57620 0.59823 0.61159 0.61728 0.63091 0.63891 0.65068 0.65642 0.66952 0.67610 0.67941 0.68871 0.70091 0.70365 0.71581 0.73210 0.75733 0.76468 0.77053 0.78289 0.78770 0.81156 0.81983 0.82930 0.83635 0.85032 0.85572 0.86343 0.86817 0.88409 0.88881 0.89498 0.90582 0.91514 0.92472 0.93858 0.94797 0.95599 0.97255 0.98219 0.99146 1.00507 1.03368 1.05007 1.06138 1.06489 1.08333 1.09473 1.10150 1.10870 1.13095 1.14078 1.16389 1.19124 1.21155 1.22825 1.24775 1.28917 1.30628 1.36799 1.38212 1.39955 1.42283 1.44803 1.48726 1.53306 1.55842 1.60074 1.74697 1.75123 22.27459 22.31421 22.40909 22.44707 22.49893 22.54853 22.56137 22.58476 22.58898 22.59486 22.65609 22.66785 22.67051 22.73853 22.78944 31.40752 31.44281 31.49463 31.53176 31.54798 31.55246 41.48595 41.57279 41.59160 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 O N N N N N N 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 -0.224366 -0.456347 -0.276799 -0.423035 -0.040212 -0.374786 -0.446822 -0.035410 -0.622948 -0.504048 0.215565 -0.480211 -0.445214 0.352619 -0.118682 0.455569 -0.017956 0.155347 -0.422165 -0.352492 -0.344056 -0.341946 0.257001 0.091168 0.214326 0.250152 0.244773 0.235600 0.217005 0.248243 0.308227 0.348374 0.304721 0.236471 0.222832 0.265059 0.265169 0.308641 0.356506 0.374127 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N N N N N C C C C C C C C C C C C C C C -0.224366 -0.082221 -0.276799 -0.114807 -0.040212 -0.026412 -0.142101 -0.035410 0.042198 -0.039571 0.215565 0.000163 0.020035 0.352619 -0.118682 0.455569 -0.017956 0.155347 -0.185694 -0.129660 -0.078997 -0.076777 0.257001 0.091168 0.00000 -3.40575511e+00 1.90777666e+00 -3.99026392e+00 3.06948177e+02 1.00191697e+01 2.28223727e+02 -1.62805614e+01 -5.75381424e+00 1.76215556e+02 -8.0399 -0.0006 -0.0005 0.0004 1.7145 4.8286 13.4355 21.0691 32.1807 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 13.3036 20.9830 32.1719 39.3070 70.6035 86.5254 90.3524 105.4956 116.7895 150.8298 172.2045 195.4177 204.8194 215.6507 248.1564 269.8418 290.1066 295.2776 313.3005 325.7745 347.4571 360.3763 397.8125 418.1330 452.3086 471.1075 481.3057 491.9011 493.7014 501.4807 513.5398 544.7003 556.1363 567.1885 571.2361 599.7212 627.7863 631.5132 645.8847 652.0301 656.1216 683.4912 690.4218 703.9854 755.2302 759.9193 781.9479 817.6491 820.1452 827.5942 844.0649 885.6742 920.4856 953.4490 970.2639 975.2776 983.7784 985.2745 1000.2940 1008.2057 1036.9746 1054.8582 1093.6045 1122.7356 1138.7159 1153.3008 1166.9043 1182.3559 1193.4036 1200.6900 1239.9125 1253.1917 1269.7039 1298.5779 1300.0678 1314.5947 1317.8938 1326.8526 1344.5769 1366.5413 1368.3358 1383.7546 1422.3993 1437.5091 1452.3876 1462.5846 1478.7704 1486.8575 1508.1698 1531.7899 1567.9821 1576.8470 1597.2380 1601.8991 1607.4817 1628.9930 1640.4466 1650.2304 2925.9016 2948.4389 2991.5999 3022.5538 3059.7839 3079.1288 3127.3239 3142.6549 3158.2158 3171.0565 3491.9039 3519.1019 3534.5513 3544.0694 3544.6933 3695.0122 6.9222 8.3817 5.6924 5.6879 6.1486 4.9690 5.2375 5.8353 2.8904 4.2012 5.3340 5.8448 5.9418 1.8520 1.1916 4.2638 2.2973 2.8671 4.8554 4.1602 5.9195 2.8993 4.2396 3.0362 4.6642 3.4897 4.6060 3.0298 2.7432 1.6583 2.8384 1.3365 3.9992 2.7385 1.4027 4.5083 6.7118 5.9681 2.8086 2.5157 3.5498 3.7007 8.6986 2.8930 4.7164 9.9601 3.5552 3.0963 1.4920 5.0049 1.7230 2.7593 3.1740 2.1661 1.6224 1.7191 2.6274 1.7354 2.7136 2.8694 2.4085 2.8577 2.8796 1.8129 1.9936 1.5119 2.6213 2.1508 1.9750 1.2252 1.3518 1.3785 1.8987 2.3283 1.4673 1.3208 2.0788 2.4413 1.8647 1.8818 1.8075 2.4648 3.7124 1.1102 4.3131 1.1933 1.1267 1.7009 2.7302 3.6886 4.1235 4.2540 1.5037 8.0743 6.1041 6.6152 7.5492 3.4100 1.0699 1.0602 1.0961 1.0625 1.0920 1.1040 1.0887 1.0874 1.0957 1.0959 1.0767 1.0775 1.0640 1.0753 1.0482 1.1046 0.0007 0.0022 0.0035 0.0052 0.0181 0.0219 0.0252 0.0383 0.0232 0.0563 0.0932 0.1315 0.1469 0.0507 0.0432 0.1829 0.1139 0.1473 0.2808 0.2601 0.4211 0.2218 0.3953 0.3128 0.5622 0.4563 0.6287 0.4319 0.3939 0.2457 0.4410 0.2336 0.7288 0.5191 0.2697 0.9553 1.5585 1.4023 0.6903 0.6301 0.9004 1.0186 2.4430 0.8447 1.5850 3.3888 1.2808 1.2196 0.5913 2.0197 0.7232 1.2753 1.5845 1.1601 0.8999 0.9634 1.4982 0.9926 1.5998 1.7185 1.5259 1.8735 2.0291 1.3464 1.5231 1.1848 2.1030 1.7715 1.6573 1.0407 1.2245 1.2755 1.8035 2.3133 1.4611 1.3448 2.1273 2.5323 1.9862 2.0705 1.9939 2.7807 4.4254 1.3517 5.3605 1.5040 1.4517 2.2155 3.6588 5.0993 5.9730 6.2320 2.2602 12.2074 9.2932 10.3427 11.9694 5.4714 5.3965 5.4304 5.7795 5.7191 6.0238 6.1667 6.2734 6.3274 6.4392 6.4930 7.7351 7.8620 7.8319 7.9577 7.7600 8.8856 6.4315 12.1913 1.6466 0.6824 1.2203 4.1936 0.8475 1.4802 3.7615 8.6408 6.6848 3.7389 1.3550 37.1041 63.8686 31.5172 109.4261 3.4962 2.0753 3.7778 8.2915 13.2072 0.5096 2.7837 1.5664 10.0241 20.8835 44.6409 63.9829 195.7303 50.2085 119.1777 16.5351 37.0328 78.3281 8.9017 2.4621 5.6967 45.3887 53.9471 10.0127 64.6892 18.4190 26.0726 17.6614 8.6392 6.4701 9.8486 3.9996 2.3678 75.3355 10.1061 7.4876 3.5924 9.4084 6.5256 125.5303 58.2386 101.1618 192.5991 28.1753 4.3260 1.6430 11.8269 11.1600 268.0322 22.8193 14.6739 30.6290 10.3616 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