Gaussian 09 GINC-KIMIK2120 CBGUSER 000004739 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.14209999999986 0 1 AuxInfo=1/0/N:10,18,13,19,16,11,17,12,9,15,14,8,7,6,5,3,2,4,1/CRV:4.3,5.3,10.3,11.3,12.2,14.2/rA:35OOOONN2NN2CCCCCC3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s9;s2s10;s1s11;s3s12;s5s7;s6s14;s5s6;s4s15;s8s17;s7s8;s9;s10;s10;s11;s12;s13;s13;s16;s17;s2;s7;s18;s18;s3;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5121.inp" -scrdir="/scratch/" chk=000004739.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000004739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 9 12 11 29 13 33 17 35 9 14 16 15 16 14 19 30 18 19 10 20 11 21 22 12 23 13 24 25 26 15 17 27 18 28 31 32 34 1.4371 1.4395 1.4243 0.9725 1.4183 0.9725 1.4258 0.9728 1.4653 1.3638 1.3693 1.3743 1.3165 1.345 1.3807 1.0172 1.4696 1.2844 1.5263 1.0949 1.5128 1.0966 1.0948 1.5208 1.0939 1.5236 1.0957 1.0947 1.0939 1.3741 1.4832 1.0814 1.5323 1.097 1.0969 1.0974 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 13 17 9 9 14 15 14 14 19 18 1 1 1 5 5 10 9 9 9 11 11 21 2 2 2 10 10 12 1 1 1 11 11 13 3 3 3 12 12 25 5 5 7 6 6 14 5 5 6 4 4 4 15 15 18 8 8 8 17 17 31 7 7 8 1 2 3 4 5 5 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 18 18 18 19 19 19 12 29 33 35 14 16 16 16 19 30 30 19 5 10 20 10 20 20 11 21 22 21 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 25 26 25 26 26 7 15 15 14 17 17 6 27 27 15 18 28 18 28 28 17 31 32 31 32 32 8 34 34 109.1459 107.4546 107.5149 107.5586 127.7615 125.3334 106.9051 104.8523 124.5678 119.2295 115.8871 121.2185 109.9673 107.9567 106.9034 113.7768 106.9653 111.0663 103.6591 108.7267 113.2664 109.3197 113.6422 108.0724 109.6366 108.9168 107.7633 103.4927 112.9281 113.9927 106.1178 108.1359 106.8224 112.8893 112.6335 109.8918 108.8531 107.5664 108.2641 112.1868 111.0732 108.762 123.088 105.6589 131.236 110.617 122.6424 126.7404 111.9654 123.0079 125.0267 112.0646 109.0612 106.9843 112.3253 108.4372 107.7346 115.2674 106.0367 109.4547 107.9618 111.1249 106.4983 134.4859 109.3447 116.1647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 29 29 29 33 33 33 35 35 35 14 14 14 16 16 16 9 9 16 16 9 9 14 14 16 16 15 15 19 19 30 30 14 14 30 30 19 19 19 18 18 1 1 1 5 5 5 20 20 20 9 9 9 21 21 21 22 22 22 2 2 2 10 10 10 23 23 23 1 1 1 11 11 11 24 24 24 5 5 7 7 6 6 6 14 14 14 4 4 4 15 15 15 28 28 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 9 9 9 12 12 12 11 11 11 13 13 13 17 17 17 9 9 9 9 9 9 14 14 14 14 16 16 16 16 15 15 16 16 14 14 14 14 19 19 19 19 18 18 18 19 19 10 10 10 10 10 10 10 10 10 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 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 10 20 11 13 24 10 12 23 12 25 26 15 18 28 1 10 20 1 10 20 7 15 7 15 6 27 6 27 14 17 5 27 5 15 5 15 8 34 8 34 17 31 32 7 34 11 21 22 11 21 22 11 21 22 2 12 23 2 12 23 2 12 23 1 13 24 1 13 24 1 13 24 3 25 26 3 25 26 3 25 26 6 17 6 17 4 18 28 4 18 28 8 31 32 8 31 32 8 31 32 126.8409 2.1831 -117.3813 -20.6568 100.7212 -141.0451 -177.6175 -65.0265 59.1084 -58.6798 63.0997 -179.5297 59.2617 -175.7286 -59.4645 146.8489 -91.9188 31.1101 -33.0901 88.1422 -148.8289 1.0643 179.7152 -178.9877 -0.3368 -179.8007 0.2605 0.2497 -179.6891 -0.1726 179.7084 -0.0489 179.8885 179.9318 1.6593 6.6596 -171.6128 16.8214 -162.3274 -169.7037 11.1474 -56.8666 -176.2393 69.2471 6.1163 -174.7785 17.0471 -99.177 140.6696 -105.3 138.4759 18.3226 133.9431 17.719 -102.4344 87.6148 -28.4634 -152.2106 -156.58 87.3418 -36.4053 -35.7614 -151.8396 84.4133 -85.8489 155.8761 30.6941 30.7379 -87.5371 147.2809 153.7842 35.5092 -89.6728 62.442 -56.484 -178.4489 179.5315 60.6055 -61.3594 -53.8135 -172.7394 65.2957 0.3224 -179.5526 178.8193 -1.0557 -93.1525 143.6593 24.7118 86.7086 -36.4796 -155.4272 -54.1697 64.1341 -179.4235 70.6877 -171.0085 -54.566 -169.9534 -51.6496 64.7929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9511 LenP2D= 31185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.21D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00259 0.00350 0.00425 0.00577 0.00662 0.01016 0.01183 0.01327 0.01454 0.01682 0.01835 0.02080 0.02269 0.02444 0.02606 0.02898 0.03454 0.03784 0.03935 0.04103 0.04469 0.04819 0.04972 0.05142 0.05314 0.05699 0.05849 0.05902 0.05966 0.06436 0.06490 0.07153 0.07520 0.07975 0.08371 0.09008 0.10658 0.11715 0.12257 0.12384 0.12674 0.14119 0.15313 0.15761 0.15971 0.16067 0.16088 0.16290 0.16540 0.16860 0.17682 0.18761 0.19521 0.21041 0.22077 0.22593 0.23836 0.24511 0.24943 0.26942 0.28191 0.28494 0.28724 0.29816 0.31073 0.32256 0.32750 0.33418 0.33988 0.34004 0.34026 0.34067 0.34221 0.34251 0.34330 0.34369 0.34462 0.34568 0.34738 0.36111 0.37212 0.39299 0.40814 0.41629 0.42898 0.43694 0.45676 0.46908 0.48656 0.48999 0.52329 0.52685 0.52881 0.53112 0.54393 0.61073 0.62497 0.70507 RFO step: Lambda=-1.45384948D-07. 1 2 3 0.00108602 0.00000163 0.00000000 0.00000168 0.00000127 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.79889 2.83604 2.77464 1.87119 2.76037 1.87358 2.81866 1.87472 2.77704 2.66620 2.67222 2.67115 2.52846 2.63651 2.67997 1.93599 2.79349 2.44781 2.90646 2.08757 2.92140 2.08311 2.07843 2.94707 2.09694 2.89435 2.09238 2.10111 2.08644 2.64207 2.82591 2.04968 2.92140 2.09913 2.08643 2.09693 2.08146 1.87937 1.92580 1.88306 1.87127 2.14742 2.26928 1.85397 1.86024 2.18736 2.04507 2.04007 2.22337 1.93493 1.80678 1.82543 2.00699 1.89952 1.97984 1.82498 1.88092 2.00326 1.92245 1.93721 1.89329 1.86369 1.97715 1.91659 1.82723 1.93962 1.93679 1.85318 1.85513 1.88106 1.99636 1.93455 1.93632 1.95072 1.94299 1.83556 1.90725 1.92535 1.90058 2.12707 1.86108 2.29493 1.90888 2.12756 2.24180 1.94049 2.14100 2.19888 1.94491 1.83713 1.89567 2.01208 1.88631 1.88423 2.10316 1.85593 1.88569 1.85960 1.87879 1.86893 2.30309 1.93470 2.04539 1.55298 -0.60819 -2.68568 0.34901 2.48152 -1.72479 -3.04633 -1.04411 1.13215 -0.97177 1.16650 -3.06108 0.90069 3.09356 -1.17531 1.06001 3.10173 -0.93853 -2.27524 -0.23352 2.00941 -0.15515 2.97225 3.14055 -0.01524 -2.96110 0.25682 0.01167 -3.05360 -0.00682 3.03641 -0.00313 3.05905 3.11023 -0.01320 -0.19335 2.96640 0.17232 -2.96673 -2.80770 0.33644 -0.77796 -2.89227 1.38953 0.12725 -3.01702 0.62666 -1.41872 2.75326 -1.48656 2.75124 0.64003 2.59441 0.54902 -1.56218 1.68959 -0.41160 -2.50369 -2.57699 1.60500 -0.48709 -0.47983 -2.58102 1.61008 -1.97324 2.26992 0.06500 0.05068 -1.98935 2.08892 2.14466 0.10463 -2.10029 1.05395 -1.10461 3.08960 3.09286 0.93429 -1.15468 -0.98633 3.13829 1.04932 0.01390 -3.02105 3.13939 0.10445 -1.51924 2.67167 0.56234 1.50378 -0.58848 -2.69782 -1.18246 0.93004 2.92997 0.96807 3.08057 -1.20269 3.07853 -1.09215 0.90778 0.00001 0.00010 -0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00005 0.00004 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00007 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00009 -0.00008 -0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00008 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00002 -0.00005 0.00006 0.00007 0.00005 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00021 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00005 -0.00010 -0.00003 0.00000 -0.00013 -0.00001 -0.00007 -0.00001 0.00002 0.00023 -0.00033 0.00026 -0.00021 -0.00007 -0.00005 -0.00012 0.00019 -0.00008 -0.00005 0.00008 0.00005 -0.00002 0.00002 0.00002 -0.00002 0.00005 -0.00003 0.00003 -0.00004 -0.00017 -0.00013 0.00011 0.00004 -0.00011 0.00024 0.00007 -0.00006 -0.00005 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-0.00062 -0.00074 -0.00113 -0.00117 -0.00125 0.00007 0.00017 0.00019 0.00119 0.00101 0.00104 0.00027 0.00023 0.00028 -0.00008 -0.00012 -0.00007 -0.00022 -0.00067 0.00007 -0.00037 0.00062 0.00073 0.00033 0.00044 -0.00009 0.00020 -0.00016 -0.00029 -0.00182 -0.00126 -0.00133 -0.00076 0.00170 0.00146 0.00121 0.00098 -0.00220 -0.00221 -0.00251 0.00038 0.00063 -0.00033 -0.00055 -0.00066 -0.00020 -0.00042 -0.00053 -0.00029 -0.00051 -0.00062 -0.00032 -0.00011 -0.00024 -0.00010 0.00011 -0.00002 -0.00004 0.00017 0.00004 0.00064 0.00055 0.00064 0.00048 0.00039 0.00048 0.00070 0.00061 0.00070 0.00006 0.00008 -0.00005 0.00013 0.00015 0.00002 0.00013 0.00015 0.00002 0.00029 -0.00002 -0.00021 -0.00053 0.00024 0.00025 0.00036 0.00058 0.00059 0.00070 0.00124 0.00120 0.00137 0.00129 0.00125 0.00142 0.00121 0.00117 0.00134 0.00011 0.00018 -0.00002 -0.00002 0.00011 0.00002 0.00000 0.00001 -0.00001 0.00010 0.00015 0.00007 -0.00011 0.00008 -0.00004 0.00002 0.00016 0.00010 0.00005 0.00005 -0.00001 -0.00004 -0.00001 0.00004 0.00000 -0.00005 -0.00006 -0.00002 -0.00002 -0.00004 -0.00003 0.00002 0.00009 -0.00003 -0.00004 0.00000 -0.00002 0.00011 -0.00007 -0.00008 -0.00011 0.00015 -0.00029 -0.00005 0.00006 -0.00003 0.00001 0.00033 -0.00078 0.00017 -0.00011 -0.00010 -0.00020 0.00002 0.00023 -0.00002 0.00007 -0.00007 0.00017 -0.00025 0.00011 -0.00010 -0.00020 0.00011 0.00008 0.00015 -0.00005 -0.00015 -0.00009 0.00009 0.00009 -0.00008 0.00012 -0.00009 -0.00009 -0.00005 0.00016 0.00001 0.00005 -0.00004 0.00002 0.00001 -0.00002 0.00013 -0.00008 -0.00001 -0.00012 0.00010 0.00016 0.00007 0.00002 -0.00041 0.00008 0.00010 -0.00061 0.00002 0.00039 0.00022 -0.00017 0.00024 -0.00018 0.00021 -0.00003 -0.00021 0.00001 -0.00016 -0.00021 -0.00023 -0.00009 -0.00360 -0.00367 -0.00379 0.00049 0.00056 0.00055 0.00246 0.00209 0.00225 -0.00003 -0.00018 -0.00001 -0.00149 -0.00164 -0.00147 -0.00104 -0.00122 0.00015 -0.00003 0.00122 0.00153 -0.00003 0.00028 -0.00010 0.00028 0.00008 -0.00026 -0.00232 -0.00209 0.00005 0.00028 0.00275 0.00261 0.00041 0.00027 -0.00351 -0.00341 -0.00387 0.00051 0.00066 0.00018 -0.00004 -0.00019 0.00016 -0.00006 -0.00021 0.00010 -0.00012 -0.00027 -0.00059 -0.00036 -0.00043 -0.00045 -0.00021 -0.00029 -0.00036 -0.00012 -0.00019 0.00052 0.00067 0.00050 0.00035 0.00050 0.00033 0.00056 0.00071 0.00054 -0.00044 -0.00037 -0.00054 -0.00063 -0.00056 -0.00073 -0.00055 -0.00049 -0.00066 0.00008 -0.00035 -0.00013 -0.00056 0.00004 0.00012 0.00020 0.00050 0.00059 0.00067 0.00233 0.00213 0.00243 0.00233 0.00212 0.00242 0.00223 0.00203 0.00233 2.79901 2.83622 2.77462 1.87117 2.76048 1.87360 2.81866 1.87472 2.77703 2.66630 2.67237 2.67122 2.52835 2.63660 2.67993 1.93601 2.79364 2.44791 2.90650 2.08762 2.92140 2.08307 2.07841 2.94711 2.09694 2.89430 2.09232 2.10109 2.08642 2.64203 2.82588 2.04970 2.92149 2.09909 2.08638 2.09693 2.08143 1.87948 1.92573 1.88298 1.87116 2.14757 2.26899 1.85391 1.86029 2.18733 2.04507 2.04040 2.22259 1.93510 1.80667 1.82533 2.00679 1.89954 1.98008 1.82495 1.88099 2.00319 1.92263 1.93697 1.89340 1.86360 1.97695 1.91670 1.82731 1.93978 1.93675 1.85303 1.85504 1.88115 1.99646 1.93447 1.93643 1.95063 1.94290 1.83552 1.90740 1.92536 1.90063 2.12703 1.86110 2.29494 1.90886 2.12769 2.24172 1.94048 2.14088 2.19898 1.94507 1.83720 1.89569 2.01167 1.88639 1.88434 2.10254 1.85595 1.88607 1.85983 1.87862 1.86917 2.30291 1.93490 2.04536 1.55278 -0.60818 -2.68585 0.34879 2.48129 -1.72488 -3.04993 -1.04778 1.12836 -0.97129 1.16706 -3.06054 0.90315 3.09565 -1.17306 1.05998 3.10155 -0.93854 -2.27673 -0.23516 2.00794 -0.15619 2.97103 3.14070 -0.01527 -2.95989 0.25835 0.01163 -3.05332 -0.00692 3.03669 -0.00305 3.05880 3.10791 -0.01529 -0.19330 2.96668 0.17506 -2.96412 -2.80729 0.33671 -0.78148 -2.89567 1.38566 0.12776 -3.01636 0.62684 -1.41876 2.75308 -1.48641 2.75118 0.63983 2.59451 0.54891 -1.56244 1.68900 -0.41196 -2.50412 -2.57744 1.60479 -0.48737 -0.48018 -2.58114 1.60989 -1.97272 2.27059 0.06550 0.05103 -1.98884 2.08925 2.14521 0.10534 -2.09975 1.05352 -1.10498 3.08906 3.09223 0.93373 -1.15541 -0.98688 3.13781 1.04866 0.01397 -3.02140 3.13927 0.10389 -1.51921 2.67180 0.56254 1.50429 -0.58790 -2.69715 -1.18013 0.93217 2.93240 0.97039 3.08269 -1.20026 3.08076 -1.09012 0.91011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000019 0.004989 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.082399e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 9 12 11 29 13 33 17 35 9 14 16 15 16 14 19 30 18 19 10 20 11 21 22 12 23 13 24 25 26 15 17 27 18 28 31 32 34 1.4811 1.5008 1.4683 0.9902 1.4607 0.9915 1.4916 0.9921 1.4695 1.4109 1.4141 1.4135 1.338 1.3952 1.4182 1.0245 1.4782 1.2953 1.538 1.1047 1.5459 1.1023 1.0999 1.5595 1.1097 1.5316 1.1072 1.1119 1.1041 1.3981 1.4954 1.0846 1.5459 1.1108 1.1041 1.1096 1.1015 -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 = 0.0001|-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 = -0.0001|-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 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 9 11 13 17 9 9 14 15 14 14 19 18 1 1 1 5 5 10 9 9 9 11 11 21 2 2 2 10 10 12 1 1 1 11 11 13 3 3 3 12 12 25 5 5 7 6 6 14 5 5 6 4 4 4 15 15 18 8 8 8 17 17 31 7 7 8 1 2 3 4 5 5 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 18 18 18 19 19 19 12 29 33 35 14 16 16 16 19 30 30 19 5 10 20 10 20 20 11 21 22 21 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 25 26 25 26 26 7 15 15 14 17 17 6 27 27 15 18 28 18 28 28 17 31 32 31 32 32 8 34 34 107.68 110.3403 107.8916 107.2157 123.0381 130.02 106.2244 106.5838 125.3266 117.1738 116.8875 127.3896 110.8631 103.521 104.5894 114.9921 108.8346 113.4367 104.5635 107.7689 114.7781 110.1484 110.9941 108.4777 106.7817 113.2826 109.8126 104.6924 111.1321 110.9701 106.1795 106.2911 107.7766 114.3831 110.8415 110.9427 111.7681 111.3251 105.1699 109.2772 110.3141 108.895 121.8719 106.6319 131.4899 109.3707 121.9 128.4456 111.1816 122.67 125.9864 111.435 105.2599 108.6137 115.2837 108.0774 107.9587 120.5021 106.337 108.0419 106.5475 107.6468 107.082 131.9574 110.85 117.1924 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 9 29 29 29 33 33 33 35 35 35 14 14 14 16 16 16 9 9 16 16 9 9 14 14 16 16 15 15 19 19 30 30 14 14 30 30 19 19 19 18 18 1 1 1 5 5 5 20 20 20 9 9 9 21 21 21 22 22 22 2 2 2 10 10 10 23 23 23 1 1 1 11 11 11 24 24 24 5 5 7 7 6 6 6 14 14 14 4 4 4 15 15 15 28 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 9 9 9 12 12 12 11 11 11 13 13 13 17 17 17 9 9 9 9 9 9 14 14 14 14 16 16 16 16 15 15 16 16 14 14 14 14 19 19 19 19 18 18 18 19 19 10 10 10 10 10 10 10 10 10 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 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 10 20 11 13 24 10 12 23 12 25 26 15 18 28 1 10 20 1 10 20 7 15 7 15 6 27 6 27 14 17 5 27 5 15 5 15 8 34 8 34 17 31 32 7 34 11 21 22 11 21 22 11 21 22 2 12 23 2 12 23 2 12 23 1 13 24 1 13 24 1 13 24 3 25 26 3 25 26 3 25 26 6 17 6 17 4 18 28 4 18 28 8 31 32 8 31 32 8 31 88.9794 -34.8468 -153.8784 19.9966 142.1804 -98.823 -174.5421 -59.8233 64.8676 -55.6785 66.8358 -175.3871 51.606 177.2477 -67.3403 60.7341 177.7162 -53.7737 -130.3616 -13.3795 115.1306 -8.8893 170.2972 179.9401 -0.8733 -169.6587 14.7146 0.6685 -174.9583 -0.391 173.9733 -0.1792 175.2708 178.2031 -0.7564 -11.0783 169.9622 9.873 -169.981 -160.8695 19.2766 -44.5741 -165.7147 79.6144 7.2911 -172.8624 35.9052 -81.2867 157.7503 -85.1738 157.6343 36.6713 148.6487 31.4568 -89.5062 96.8064 -23.5832 -143.4508 -147.6508 91.9596 -27.908 -27.492 -147.8817 92.2507 -113.0583 130.0568 3.7244 2.9038 -113.9811 119.6865 122.8797 5.9949 -120.3375 60.387 -63.2896 177.021 177.2077 53.5311 -66.1583 -56.5125 179.8109 60.1215 0.7961 -173.0932 179.8739 5.9846 -87.0462 153.0756 32.2195 86.1605 -33.7177 -154.5739 -67.75 53.2876 167.8749 55.4662 176.5038 -68.9089 176.387 -62.5754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:10,18,13,19,16,11,17,12,9,15,14,8,7,6,5,3,2,4,1/CRV:4.3,5.3,10.3,11.3,12.2,14.2/rA:35OOOONN2NN2CCCCCC3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s9;s2s10;s1s11;s3s12;s5s7;s6s14;s5s6;s4s15;s8s17;s7s8;s9;s10;s10;s11;s12;s13;s13;s16;s17;s2;s7;s18;s18;s3;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.458740 0.000000 2.864572 4.891373 0.000000 6.395818 7.397624 8.787983 0.000000 2.429725 3.317127 5.125809 4.412487 0.000000 4.620706 4.313637 7.073783 3.311480 2.270937 0.000000 2.989079 5.409469 5.079445 3.871884 2.452737 3.667257 0.000000 5.392070 7.441419 7.034058 3.087841 4.504576 4.590962 2.479003 0.000000 1.481111 3.200267 4.311735 5.630629 1.469547 3.696699 2.955085 5.363621 0.000000 2.371586 2.420020 4.666570 6.804025 2.536721 4.369441 4.475178 6.844098 1.538030 0.000000 2.447190 1.468275 3.884591 7.582546 3.188729 4.864943 4.991416 7.286032 2.439513 1.545939 0.000000 1.500767 2.529447 2.477700 7.359238 3.148512 5.044766 4.200869 6.445903 2.407514 2.458658 1.559521 0.000000 2.426474 3.724477 1.460727 8.690034 4.580397 6.557827 5.219027 7.428004 3.618802 3.543254 2.598111 1.531624 0.000000 3.060387 4.539397 5.504696 3.374920 1.410890 2.294286 1.395184 3.101142 2.531989 3.870529 4.428219 4.004479 5.315908 0.000000 4.336817 5.017954 6.702361 2.468052 2.252681 1.413513 2.546733 3.179913 3.659183 4.757720 5.273618 5.053363 6.462727 1.398126 0.000000 3.671012 3.180224 6.219642 4.330626 1.414078 1.338004 3.595825 5.181723 2.613770 3.058048 3.615061 3.998566 5.517074 2.259445 2.206328 0.000000 5.629539 6.451164 7.813884 1.491570 3.715555 2.543277 3.256712 2.625839 5.062504 6.235084 6.743460 6.407290 7.752407 2.605945 1.495406 3.630388 0.000000 5.844029 7.203166 7.620556 2.414231 4.466372 3.848451 3.146598 1.478250 5.634688 6.975538 7.342185 6.683461 7.849139 3.123659 2.569224 4.745211 1.545938 0.000000 4.288222 6.736176 5.971990 3.662909 3.782660 4.497011 1.418179 1.295325 4.366935 5.891826 6.371258 5.468043 6.360538 2.499197 3.143418 4.751185 3.190567 2.487681 0.000000 2.058716 4.253324 4.795996 5.541399 2.104307 4.200059 2.903720 5.284677 1.104695 2.222034 3.384520 3.292329 4.252951 2.786850 3.972985 3.272709 5.235205 5.756200 4.207194 0.000000 2.765746 3.320476 4.784894 7.527329 3.418874 5.346905 5.037939 7.476687 2.148370 1.102336 2.186108 2.973429 3.644964 4.647143 5.643221 4.060254 7.084013 7.766566 6.422671 2.380712 0.000000 3.351600 2.461235 5.708250 6.688135 2.738849 4.064702 4.990026 7.208032 2.234535 1.099856 2.194986 3.377670 4.547786 4.132033 4.739835 2.749486 6.207316 7.160885 6.383405 2.820047 1.786992 0.000000 3.226820 2.119347 4.061432 8.662170 4.259301 5.927599 5.988923 8.329418 3.347301 2.204126 1.109653 2.214064 2.616728 5.506936 6.377001 4.652420 7.850299 8.436187 7.363682 4.142710 2.378654 2.772177 0.000000 2.119657 2.554345 2.730946 7.117891 3.210718 4.750528 4.133657 6.109633 2.966027 3.215796 2.210610 1.107240 2.187277 3.857978 4.732041 3.900172 5.997026 6.195687 5.286174 3.935526 3.932847 3.953424 2.958510 0.000000 2.682984 4.149606 2.133355 9.070040 4.898415 7.014108 5.592144 7.927549 3.680995 3.420844 2.794873 2.169453 1.111859 5.729411 6.947266 5.878805 8.277363 8.443338 6.774491 4.108015 3.180580 4.454235 2.557408 3.099350 0.000000 3.403345 3.776421 2.048615 9.479579 5.323510 7.121174 6.141741 8.268575 4.477391 4.159322 2.906538 2.176940 1.104098 6.121454 7.155304 6.077063 8.453660 8.576501 7.272131 5.217947 4.307532 5.045235 2.662210 2.532584 1.802870 0.000000 4.055102 2.621733 6.482168 5.290499 2.198166 2.161529 4.576639 6.261423 2.963611 2.829689 3.298053 4.080222 5.567674 3.295945 3.260969 1.084645 4.635665 5.795040 5.795058 3.713426 3.839287 2.223926 4.209508 4.064740 5.869877 5.992451 0.000000 6.349584 6.660746 8.444811 2.125174 4.337601 2.665302 4.231843 3.519695 5.770224 6.790564 7.173912 6.934372 8.328199 3.426899 2.121563 3.934102 1.110809 2.163973 4.199023 6.078252 7.721430 6.654463 8.276733 6.408392 8.926232 8.925271 4.809741 0.000000 3.935810 0.990192 4.808635 8.002280 4.044742 4.911748 5.926046 7.847506 3.974727 3.300135 2.036426 2.734320 3.710111 5.126894 5.565793 3.920164 6.929620 7.570017 7.185193 5.055441 4.124899 3.440537 2.432779 2.496138 4.304552 3.503700 3.424880 7.059123 0.000000 2.273015 5.217142 4.225956 4.865017 2.631497 4.338357 1.024480 3.312810 2.601914 4.102154 4.550546 3.604903 4.426663 2.074037 3.404036 3.974263 4.259311 4.109950 2.091628 2.502207 4.519733 4.808745 5.451956 3.709265 4.727833 5.414652 4.822342 5.200448 5.711293 0.000000 6.931973 8.242242 8.676955 2.538863 5.495555 4.647691 4.154879 2.079043 6.682656 8.018683 8.425432 7.787460 8.945191 4.162537 3.471407 5.670457 2.140372 1.104089 3.305708 6.742952 8.800571 8.151506 9.523352 7.286980 9.535645 9.670540 6.702319 2.461556 8.605480 5.117705 0.000000 5.801658 6.952745 7.273678 3.367396 4.613593 4.013688 3.445526 2.105374 5.782790 7.054886 7.185074 6.435945 7.561144 3.380848 2.876273 4.859685 2.159005 1.109646 2.930029 6.083288 7.911408 7.289917 8.265574 5.791005 8.276650 8.186143 5.850270 2.410206 7.180862 4.294627 1.780470 0.000000 2.440297 5.139583 0.991455 8.158821 4.728769 6.749094 4.348104 6.306510 3.907290 4.539164 4.069323 2.616191 2.001639 4.954116 6.229498 5.957185 7.279877 7.025337 5.181924 4.219022 4.629660 5.603170 4.407236 2.942453 2.429309 2.872282 6.351645 8.004914 5.217408 3.430376 8.064406 6.781337 0.000000 4.542345 7.385378 5.912682 4.578897 4.526872 5.520468 2.082401 2.048187 4.814912 6.345911 6.832954 5.806684 6.472774 3.392832 4.202494 5.642261 4.262019 3.448616 1.101459 4.500138 6.723827 6.954406 7.743674 5.735007 6.800553 7.437473 6.647276 5.277390 7.823823 2.299509 4.119999 3.853594 5.031623 0.000000 6.513482 7.175647 9.069860 0.992058 4.329205 3.001636 4.311425 3.975320 5.555786 6.566043 7.435503 7.418690 8.813358 3.566232 2.575627 4.010222 2.021106 3.278852 4.373796 5.478410 7.289409 6.299605 8.489668 7.240381 9.137684 9.576981 4.854595 2.411644 7.842743 5.249003 3.467720 4.125392 8.483248 5.296168 0.000000 0.6747102 0.2351473 0.1923760 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9601 LenP2D= 31323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.40D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 216 216 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -947.072143549461 -946.932056039932 0.140087509529 -947.289914466057 -0.357858426125 -947.272106179066 0.017808286991 -947.377268877662 -0.105162698595 -947.401443396971 -0.024174519309 -947.402115987535 -0.000672590564 -947.402292292180 -0.000176304645 -947.402310955327 -0.000018663146 -947.402415144073 -0.000104188746 -947.402415574921 -0.000000430849 -947.402415667616 -0.000000092694 -947.402415785245 -0.000000117629 -947.402415797217 -0.000000011973 -947.402415798149 -0.000000000931 -947.402415798167 -0.000000000018 -947.402415798200 -0.000000000034 -947.402415798 17 9.448850192682e+02 -5.287958147588e+03 1.859557752565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 2818572288 MDV= 2512034828 LenX= 2512034828 LenY= 2511985103 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.89592533e+00 -6.80948137e-01 1.06074749e+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 8 8 8 8 7 7 7 7 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 -0.011779196 -0.000877366 -0.020115715 -0.024836113 0.020616954 0.005934383 0.026748736 -0.003934216 -0.018661046 -0.021105501 -0.007050935 0.029066932 0.036497601 -0.005870155 -0.001526357 -0.008716117 0.020432786 -0.010489182 0.003565509 -0.028446099 0.010159131 -0.007187082 0.002139705 -0.006697695 -0.022794578 -0.008913351 -0.001213259 0.000358958 -0.007106201 0.008893109 0.009418622 -0.000052580 0.005114962 0.021192698 -0.004879196 0.013419409 -0.000665601 0.003905628 0.006401939 0.000472827 0.014473204 -0.007970146 -0.032842293 -0.001292657 -0.002752727 0.031415230 0.028554303 -0.011346362 0.007628852 -0.001935487 -0.025807539 -0.014998150 0.000504386 0.006699772 -0.007523593 -0.031636807 0.025477775 -0.004176266 -0.009360379 -0.000161042 0.002493816 -0.003277974 0.004280353 -0.001424899 0.004209604 0.000416791 0.008920135 -0.008569012 0.004880771 0.004577047 0.003278024 -0.002921637 -0.007312999 -0.004627109 0.013305538 0.006679680 0.001669956 0.000711359 0.002835783 -0.000748862 0.000878874 0.001674943 0.003475733 -0.012136304 0.009098817 0.014200401 -0.002936255 0.001309416 -0.001897554 0.003398048 -0.005128336 0.001713366 -0.000709208 0.005459925 0.001917109 -0.006563410 -0.012764821 -0.003019312 -0.011552702 -0.002246653 -0.001560503 0.000078406 0.005153605 0.013964596 0.004443034 0.036497601 0.012501396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -947.436140347960 -947.436166968941 -0.000026620981 -947.436166239041 0.000000729900 -947.436167418627 -0.000001179586 -947.436167461641 -0.000000043014 -947.436167485903 -0.000000024262 -947.436167486642 -0.000000000739 -947.436167486704 -0.000000000062 -947.436167486692 0.000000000012 -947.436167487 9 9.432368904637e+02 -5.263014600033e+03 1.848330773179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 2818572288 MDV= 2512034828 LenX= 2512034828 LenY= 2511985103 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809161 -18.794288 -18.776971 -18.741064 -14.066616 -14.042290 -13.989320 -13.974521 -10.029079 -9.996991 -9.983888 -9.979092 -9.971952 -9.964201 -9.951252 -9.945380 -9.944445 -9.916063 -9.913948 -0.994001 -0.961697 -0.948950 -0.939926 -0.906695 -0.881908 -0.823435 -0.803419 -0.748710 -0.726205 -0.704434 -0.654598 -0.640012 -0.612895 -0.598235 -0.569830 -0.551025 -0.536372 -0.523415 -0.504907 -0.498041 -0.493374 -0.470588 -0.458375 -0.449861 -0.445132 -0.430567 -0.412344 -0.405821 -0.397054 -0.390083 -0.387751 -0.380870 -0.373557 -0.363655 -0.360704 -0.357727 -0.341608 -0.325274 -0.318943 -0.311873 -0.295589 -0.281430 -0.267993 -0.256157 -0.249106 -0.237046 -0.232345 -0.219997 -0.206474 -0.184843 -0.169800 -0.038981 -0.015415 0.002732 0.010275 0.029422 0.043321 0.047036 0.061245 0.066206 0.073923 0.077730 0.083327 0.091065 0.101936 0.111251 0.118232 0.124278 0.129108 0.132933 0.136969 0.144577 0.150029 0.152569 0.160016 0.168703 0.174916 0.176599 0.185995 0.192992 0.199098 0.203397 0.214537 0.227578 0.230802 0.234023 0.246537 0.257627 0.267390 0.271310 0.276589 0.286234 0.297546 0.299403 0.307684 0.311758 0.317995 0.325674 0.329222 0.339523 0.347743 0.353194 0.363193 0.366415 0.374350 0.381108 0.388627 0.403762 0.413198 0.416030 0.420176 0.429116 0.444564 0.451620 0.467594 0.474696 0.479249 0.489901 0.505302 0.513219 0.524526 0.549230 0.573014 0.586440 0.605061 0.616530 0.622518 0.649037 0.658822 0.663645 0.671622 0.696958 0.700497 0.724565 0.747652 0.758173 0.771179 0.785293 0.798131 0.810651 0.819089 0.842797 0.850517 0.864188 0.865964 0.881898 0.895207 0.911212 0.920530 0.927084 0.942662 0.960883 0.962890 0.981237 1.003227 1.014187 1.016623 1.030188 1.043288 1.059664 1.065391 1.072100 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0.86500 0.13054 0.10765 0.21858 1.17442 0.81403 0.73555 0.62263 0.81728 0.94221 0.79687 0.07783 0.15291 0.02126 1.17431 0.81422 0.73302 0.64812 0.95946 0.78864 0.89754 0.23723 0.08959 0.15666 1.17443 0.81439 0.77524 0.40022 0.82713 0.93321 0.81026 0.19941 0.15823 0.19521 0.51621 0.19818 0.51107 0.23911 0.50693 0.22324 0.51599 0.25574 0.51113 0.22351 0.51190 0.29070 0.51385 0.27168 0.51065 0.20598 0.51297 0.28081 0.48613 0.16435 0.48839 0.17360 0.51289 0.24006 0.50925 0.27678 0.48424 0.16367 0.51553 0.27514 0.48864 0.16976 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N N N 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 -0.312695 -0.446084 -0.428227 -0.442178 -0.200290 -0.086647 -0.392758 0.038097 -0.121895 -0.515150 -0.120617 -0.069436 -0.341594 0.340001 0.033614 -0.244601 -0.154991 -0.498778 -0.287724 0.285607 0.249819 0.269834 0.228276 0.265363 0.197406 0.214475 0.283373 0.206214 0.349516 0.338006 0.247058 0.213973 0.352090 0.209336 0.341606 0.00000 3.12962208e+00 2.06124864e-01 1.08599541e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9547 0.5239 2.7603 8.4363 -122.1770 -120.0466 -106.6981 1.8118 6.3750 -8.0091 -5.8698 -3.7394 9.6091 1.8118 6.3750 -8.0091 141.2039 -5.0224 -7.7813 0.7741 96.7358 11.1547 -4.4709 29.5984 5.4205 -19.5019 -5353.1684 -1467.5477 -678.4679 90.4872 -149.0822 137.8817 -245.2739 -192.1200 -224.4636 -1253.1656 -943.7347 -381.2384 -206.5847 -87.4944 44.0829 0 -947.4361675 8.921E-9 3.5E-5 -4.3640393,-2.7801269,7.1441662,1.3470468,4.7396914,-5.9545904 C01 [X(C11H16N4O4)] 3.1296221 0.2061249 1.0859954 @ -0.000071464 -0.000006056 0.000014332 -0.000068844 -0.000014213 -0.000039056 -0.000008003 -0.000018837 -0.000026030 -0.000005013 -0.000002007 0.000015690 0.000059948 -0.000060293 -0.000065876 0.000080213 -0.000018974 0.000051881 -0.000009581 -0.000037985 -0.000026335 -0.000026594 -0.000007414 0.000019744 -0.000019802 -0.000023677 0.000100980 0.000027656 0.000022217 0.000002566 0.000002644 -0.000058647 -0.000012177 0.000102839 0.000121904 -0.000071807 0.000022204 0.000049417 0.000060337 -0.000045261 0.000038489 -0.000028561 -0.000025715 -0.000070853 -0.000016897 -0.000080642 0.000095310 0.000019665 0.000010235 0.000020130 0.000022265 0.000007733 -0.000024773 -0.000030841 0.000001522 0.000005264 0.000019734 0.000000016 -0.000007602 0.000018429 -0.000008073 0.000017729 -0.000013340 -0.000001981 0.000009317 -0.000026530 0.000007982 0.000004658 -0.000026394 -0.000006053 -0.000016089 0.000010928 0.000009701 -0.000003293 -0.000021726 -0.000007871 0.000004968 -0.000005627 0.000024039 -0.000003197 -0.000015698 -0.000009614 -0.000022666 0.000010073 0.000018487 0.000007136 0.000035359 0.000025040 0.000015208 0.000010647 -0.000003019 -0.000013029 0.000000088 0.000002034 0.000005097 0.000015263 -0.000002186 0.000002893 -0.000000578 0.000000167 -0.000000128 0.000007132 -0.000002744 -0.000010004 -0.000007640 252.14209999999986 AuxInfo=1/0/N:10,18,13,19,16,11,17,12,9,15,14,8,7,6,5,3,2,4,1/CRV:4.3,5.3,10.3,11.3,12.2,14.2/rA:35OOOONN2NN2CCCCCC3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s9;s2s10;s1s11;s3s12;s5s7;s6s14;s5s6;s4s15;s8s17;s7s8;s9;s10;s10;s11;s12;s13;s13;s16;s17;s2;s7;s18;s18;s3;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000004739 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H16N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.14209999999986 0 1 AuxInfo=1/0/N:10,18,13,19,16,11,17,12,9,15,14,8,7,6,5,3,2,4,1/CRV:4.3,5.3,10.3,11.3,12.2,14.2/rA:35OOOONN2NN2CCCCCC3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s9;s2s10;s1s11;s3s12;s5s7;s6s14;s5s6;s4s15;s8s17;s7s8;s9;s10;s10;s11;s12;s13;s13;s16;s17;s2;s7;s18;s18;s3;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30986.inp" -scrdir="/scratch/" chk=000004739-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000004739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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 (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| 0.000353 0.000082 0.041561 0.015154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.817405e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1524.0107313790 222 520 222 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999986 AuxInfo=1/0/N:10,18,13,19,16,11,17,12,9,15,14,8,7,6,5,3,2,4,1/CRV:4.3,5.3,10.3,11.3,12.2,14.2/rA:35OOOONN2NN2CCCCCC3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s9;s2s10;s1s11;s3s12;s5s7;s6s14;s5s6;s4s15;s8s17;s7s8;s9;s10;s10;s11;s12;s13;s13;s16;s17;s2;s7;s18;s18;s3;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.458740 0.000000 2.864573 4.891373 0.000000 6.395818 7.397625 8.787984 0.000000 2.429724 3.317127 5.125809 4.412488 0.000000 4.620705 4.313637 7.073783 3.311480 2.270938 0.000000 2.989079 5.409469 5.079445 3.871884 2.452737 3.667257 0.000000 5.392070 7.441419 7.034059 3.087841 4.504577 4.590963 2.479003 0.000000 1.481110 3.200267 4.311735 5.630629 1.469547 3.696699 2.955085 5.363622 0.000000 2.371586 2.420020 4.666570 6.804026 2.536721 4.369442 4.475178 6.844099 1.538030 0.000000 2.447191 1.468274 3.884591 7.582547 3.188729 4.864943 4.991416 7.286032 2.439513 1.545939 0.000000 1.500767 2.529447 2.477699 7.359239 3.148512 5.044766 4.200869 6.445904 2.407514 2.458659 1.559521 0.000000 2.426475 3.724477 1.460726 8.690035 4.580397 6.557827 5.219027 7.428004 3.618802 3.543254 2.598111 1.531624 0.000000 3.060387 4.539397 5.504696 3.374920 1.410891 2.294287 1.395183 3.101142 2.531989 3.870530 4.428220 4.004479 5.315908 0.000000 4.336816 5.017954 6.702360 2.468053 2.252680 1.413513 2.546733 3.179914 3.659183 4.757720 5.273618 5.053363 6.462726 1.398125 0.000000 3.671011 3.180223 6.219642 4.330627 1.414078 1.338004 3.595825 5.181723 2.613770 3.058049 3.615061 3.998566 5.517074 2.259446 2.206328 0.000000 5.629538 6.451164 7.813884 1.491571 3.715556 2.543278 3.256712 2.625839 5.062504 6.235085 6.743460 6.407290 7.752407 2.605945 1.495407 3.630388 0.000000 5.844029 7.203166 7.620557 2.414231 4.466373 3.848452 3.146599 1.478251 5.634689 6.975539 7.342186 6.683461 7.849139 3.123659 2.569225 4.745211 1.545938 0.000000 4.288222 6.736176 5.971991 3.662909 3.782661 4.497011 1.418179 1.295325 4.366935 5.891827 6.371258 5.468043 6.360538 2.499197 3.143418 4.751185 3.190567 2.487681 0.000000 2.058715 4.253324 4.795996 5.541399 2.104307 4.200059 2.903719 5.284677 1.104695 2.222035 3.384520 3.292330 4.252952 2.786850 3.972984 3.272710 5.235205 5.756200 4.207194 0.000000 2.765745 3.320475 4.784894 7.527330 3.418874 5.346905 5.037939 7.476688 2.148370 1.102335 2.186107 2.973429 3.644964 4.647143 5.643220 4.060253 7.084013 7.766567 6.422671 2.380713 0.000000 3.351599 2.461235 5.708249 6.688135 2.738849 4.064701 4.990026 7.208033 2.234535 1.099856 2.194985 3.377670 4.547786 4.132033 4.739834 2.749485 6.207316 7.160885 6.383405 2.820048 1.786992 0.000000 3.226820 2.119347 4.061431 8.662171 4.259301 5.927599 5.988923 8.329418 3.347301 2.204126 1.109653 2.214064 2.616728 5.506936 6.377001 4.652419 7.850299 8.436187 7.363682 4.142710 2.378654 2.772177 0.000000 2.119657 2.554345 2.730945 7.117892 3.210718 4.750528 4.133658 6.109633 2.966027 3.215797 2.210611 1.107240 2.187277 3.857978 4.732042 3.900172 5.997026 6.195687 5.286174 3.935526 3.932848 3.953424 2.958510 0.000000 2.682985 4.149606 2.133354 9.070040 4.898415 7.014108 5.592144 7.927548 3.680994 3.420844 2.794873 2.169452 1.111858 5.729410 6.947266 5.878805 8.277362 8.443338 6.774490 4.108015 3.180580 4.454235 2.557408 3.099350 0.000000 3.403346 3.776421 2.048615 9.479580 5.323510 7.121175 6.141741 8.268576 4.477391 4.159323 2.906538 2.176940 1.104098 6.121455 7.155304 6.077063 8.453660 8.576502 7.272131 5.217947 4.307532 5.045235 2.662210 2.532584 1.802871 0.000000 4.055101 2.621733 6.482167 5.290499 2.198165 2.161529 4.576638 6.261423 2.963610 2.829689 3.298052 4.080222 5.567674 3.295945 3.260968 1.084645 4.635665 5.795040 5.795058 3.713426 3.839287 2.223925 4.209508 4.064741 5.869877 5.992451 0.000000 6.349584 6.660745 8.444811 2.125175 4.337601 2.665301 4.231844 3.519696 5.770224 6.790564 7.173912 6.934372 8.328199 3.426898 2.121563 3.934101 1.110810 2.163973 4.199023 6.078252 7.721429 6.654462 8.276732 6.408392 8.926231 8.925271 4.809740 0.000000 3.935810 0.990192 4.808635 8.002280 4.044741 4.911748 5.926046 7.847507 3.974727 3.300135 2.036426 2.734321 3.710111 5.126894 5.565792 3.920163 6.929620 7.570017 7.185193 5.055441 4.124898 3.440537 2.432779 2.496138 4.304552 3.503701 3.424879 7.059122 0.000000 2.273014 5.217142 4.225957 4.865017 2.631497 4.338357 1.024480 3.312811 2.601913 4.102154 4.550546 3.604903 4.426663 2.074036 3.404035 3.974262 4.259311 4.109951 2.091628 2.502206 4.519733 4.808744 5.451956 3.709265 4.727832 5.414652 4.822342 5.200447 5.711293 0.000000 6.931973 8.242242 8.676955 2.538863 5.495556 4.647691 4.154879 2.079044 6.682656 8.018684 8.425432 7.787460 8.945191 4.162536 3.471408 5.670457 2.140372 1.104088 3.305708 6.742952 8.800572 8.151506 9.523352 7.286981 9.535644 9.670540 6.702319 2.461556 8.605480 5.117705 0.000000 5.801658 6.952745 7.273679 3.367397 4.613593 4.013687 3.445526 2.105374 5.782791 7.054887 7.185074 6.435945 7.561144 3.380848 2.876274 4.859684 2.159005 1.109646 2.930029 6.083288 7.911408 7.289917 8.265574 5.791005 8.276650 8.186144 5.850269 2.410206 7.180862 4.294628 1.780470 0.000000 2.440297 5.139583 0.991456 8.158821 4.728769 6.749093 4.348103 6.306510 3.907289 4.539164 4.069324 2.616190 2.001639 4.954116 6.229497 5.957184 7.279877 7.025338 5.181924 4.219022 4.629660 5.603170 4.407235 2.942453 2.429308 2.872282 6.351644 8.004913 5.217408 3.430376 8.064406 6.781337 0.000000 4.542345 7.385378 5.912682 4.578897 4.526872 5.520468 2.082401 2.048186 4.814913 6.345912 6.832955 5.806684 6.472775 3.392831 4.202494 5.642261 4.262019 3.448616 1.101459 4.500138 6.723828 6.954406 7.743674 5.735007 6.800553 7.437473 6.647275 5.277389 7.823823 2.299509 4.119998 3.853595 5.031623 0.000000 6.513481 7.175647 9.069859 0.992058 4.329205 3.001635 4.311424 3.975320 5.555786 6.566044 7.435502 7.418690 8.813357 3.566232 2.575627 4.010222 2.021105 3.278851 4.373795 5.478410 7.289409 6.299605 8.489668 7.240381 9.137683 9.576981 4.854595 2.411644 7.842742 5.249002 3.467719 4.125392 8.483247 5.296167 0.000000 C11H16N4O4 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 0 252.14209999999986 AuxInfo=1/0/N:10,18,13,19,16,11,17,12,9,15,14,8,7,6,5,3,2,4,1/CRV:4.3,5.3,10.3,11.3,12.2,14.2/rA:35OOOONN2NN2CCCCCC3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s9;s2s10;s1s11;s3s12;s5s7;s6s14;s5s6;s4s15;s8s17;s7s8;s9;s10;s10;s11;s12;s13;s13;s16;s17;s2;s7;s18;s18;s3;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6747102 0.2351472 0.1923760 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= 10731 NPrTT= 55062 LenC2= 9601 LenP2D= 31323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.40D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -947.132215669274 -947.027765666226 0.104450003048 -947.368609391515 -0.340843725289 -947.384606780136 -0.015997388621 -947.431168739774 -0.046561959638 -947.435756656696 -0.004587916922 -947.436050994696 -0.000294338000 -947.436099440989 -0.000048446293 -947.436105305494 -0.000005864505 -947.436123812082 -0.000018506588 -947.436124111136 -0.000000299054 -947.436124128942 -0.000000017807 -947.436124291421 -0.000000162479 -947.436124323148 -0.000000031727 -947.436124324559 -0.000000001411 -947.436124324620 -0.000000000061 -947.436124324683 -0.000000000063 -947.436124324654 0.000000000029 -947.436124325 18 9.432371195899e+02 -5.263015004722e+03 1.848331029428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082501. IVT= 169948 IEndB= 169948 NGot= 2818572288 MDV= 2512034460 LenX= 2512034460 LenY= 2511984735 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922939. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.63D+02 9.12D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.21D+02 1.50D+00. 105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 4.25D-01 4.69D-02. 105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.59D-04 1.27D-03. 80 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 5.36D-08 2.16D-05. 8 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.77D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 9.03D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 510 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.073 8.771 159.384 -11.227 5.192 114.855 313.843 16.535 296.535 -33.827 22.807 203.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2098S 2017-04-14T18:18:13.000+02:00 -18.80916 -18.79430 -18.77697 -18.74106 -14.06660 -14.04228 -13.98931 -13.97451 -10.02908 -9.99700 -9.98389 -9.97907 -9.97196 -9.96419 -9.95124 -9.94537 -9.94445 -9.91606 -9.91394 -0.99400 -0.96170 -0.94895 -0.93992 -0.90669 -0.88190 -0.82343 -0.80341 -0.74871 -0.72621 -0.70443 -0.65459 -0.64001 -0.61289 -0.59824 -0.56983 -0.55102 -0.53637 -0.52341 -0.50490 -0.49804 -0.49337 -0.47059 -0.45837 -0.44986 -0.44513 -0.43056 -0.41234 -0.40582 -0.39705 -0.39008 -0.38775 -0.38087 -0.37356 -0.36365 -0.36070 -0.35772 -0.34161 -0.32527 -0.31894 -0.31188 -0.29559 -0.28143 -0.26800 -0.25617 -0.24910 -0.23705 -0.23234 -0.21999 -0.20647 -0.18483 -0.16979 -0.03897 -0.01541 0.00274 0.01028 0.02942 0.04332 0.04702 0.06124 0.06621 0.07392 0.07773 0.08333 0.09106 0.10193 0.11125 0.11824 0.12428 0.12912 0.13293 0.13696 0.14458 0.15003 0.15257 0.16002 0.16872 0.17492 0.17660 0.18599 0.19300 0.19910 0.20341 0.21454 0.22758 0.23080 0.23406 0.24658 0.25766 0.26739 0.27131 0.27660 0.28623 0.29757 0.29943 0.30768 0.31175 0.31801 0.32567 0.32922 0.33954 0.34771 0.35316 0.36324 0.36642 0.37435 0.38113 0.38864 0.40377 0.41317 0.41604 0.42019 0.42912 0.44456 0.45163 0.46760 0.47470 0.47924 0.48990 0.50532 0.51319 0.52452 0.54931 0.57302 0.58643 0.60510 0.61654 0.62255 0.64905 0.65885 0.66365 0.67164 0.69698 0.70052 0.72456 0.74768 0.75815 0.77118 0.78529 0.79815 0.81068 0.81910 0.84283 0.85054 0.86419 0.86597 0.88190 0.89522 0.91121 0.92054 0.92710 0.94267 0.96088 0.96288 0.98127 1.00323 1.01419 1.01663 1.03020 1.04331 1.05965 1.06537 1.07210 1.09253 1.10819 1.13188 1.13916 1.15222 1.16097 1.19757 1.23004 1.25053 1.28436 1.29052 1.33196 1.36175 1.42295 1.46885 1.50300 1.58769 1.63416 1.68056 1.72504 1.75426 22.37494 22.40140 22.45180 22.48838 22.49762 22.53059 22.57956 22.59800 22.62455 22.65439 22.71984 31.46902 31.51071 31.52628 31.57212 41.46304 41.48216 41.50811 41.52263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N N N 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 -0.312651 -0.446022 -0.428229 -0.442222 -0.200366 -0.086675 -0.393003 0.038007 -0.121797 -0.515077 -0.120715 -0.069537 -0.341610 0.340434 0.033279 -0.244626 -0.154790 -0.498696 -0.287649 0.285603 0.249778 0.269851 0.228302 0.265393 0.197397 0.214486 0.283422 0.206214 0.349526 0.337982 0.247036 0.213947 0.352083 0.209322 0.341606 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 O O O O N N N N C C C C C C C C C C C -0.312651 -0.096496 -0.076146 -0.100616 -0.200366 -0.086675 -0.055021 0.038007 0.163806 0.004551 0.107587 0.195856 0.070272 0.340434 0.033279 0.038796 0.051424 -0.037714 -0.078327 0.00000 -3.19717095e+00 -6.47937949e-01 6.14242417e-01 1.93072764e+02 8.77087034e+00 1.59384149e+02 -1.12269890e+01 5.19218659e+00 1.14854887e+02 -6.7048 -4.9888 0.0004 0.0005 0.0007 7.7804 17.8931 28.2981 55.9856 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7224 28.2376 55.9783 74.3357 89.7321 91.1939 119.2681 132.2531 171.1971 175.7477 246.2912 256.3631 273.7159 292.3387 318.3813 330.1189 343.2773 345.4108 391.3387 415.0466 439.9815 452.8474 468.4621 500.8286 513.4885 540.2939 564.4575 619.6722 644.7171 668.0998 691.7958 713.6685 739.2095 755.7648 776.7467 796.8389 820.0928 834.7191 851.9835 897.9486 903.3169 921.0009 950.8118 961.0552 975.1143 996.6333 1005.5278 1032.7019 1039.6219 1054.1814 1072.0822 1081.0095 1085.5278 1156.3572 1162.6784 1176.9770 1185.3254 1196.7748 1207.6105 1231.9065 1253.6575 1260.5242 1269.6964 1283.8993 1309.1280 1312.6262 1320.7053 1326.4184 1339.8863 1343.3339 1356.3840 1362.3975 1369.7897 1384.8969 1404.7402 1412.4930 1432.5415 1453.7536 1455.3620 1460.7322 1527.6248 1612.5294 1675.6561 2953.8494 2965.3920 2975.5620 2984.4056 3016.6321 3032.7972 3053.6536 3055.7842 3068.4806 3071.7333 3124.2338 3264.1509 3495.2149 3548.0480 3559.2691 3571.1889 5.8883 6.0121 5.2568 4.8502 3.8886 5.3159 4.8731 4.1120 4.2631 5.0577 2.4210 1.6543 2.9680 4.6611 3.1140 2.9745 2.0971 1.9148 4.2618 1.2106 5.7695 2.6815 4.4389 4.1871 3.0359 1.2874 3.6340 3.3898 4.5114 5.5216 4.3345 2.6158 2.8641 5.8852 3.2946 4.2866 5.3567 3.5177 3.1173 1.6244 3.9143 3.5199 2.7937 3.5154 2.7134 2.7528 2.8340 2.8274 3.1147 2.6867 3.0099 3.5298 1.9660 1.4700 1.6245 1.6453 1.2671 1.1652 2.5234 1.8024 1.2405 1.1583 1.4748 1.3906 1.9637 1.3883 1.3850 1.4949 1.2878 1.6457 1.4062 1.5884 1.4219 1.3083 1.3685 2.0197 3.2088 1.1068 1.0871 1.0936 2.3237 7.7480 7.1093 1.0680 1.0788 1.0856 1.0708 1.0851 1.0844 1.0956 1.0671 1.0960 1.0889 1.1022 1.0985 1.0771 1.0661 1.0657 1.0665 0.0011 0.0028 0.0097 0.0158 0.0184 0.0260 0.0408 0.0424 0.0736 0.0920 0.0865 0.0641 0.1310 0.2347 0.1860 0.1910 0.1456 0.1346 0.3845 0.1229 0.6580 0.3240 0.5739 0.6188 0.4716 0.2214 0.6822 0.7669 1.1048 1.4521 1.2222 0.7850 0.9221 1.9806 1.1712 1.6036 2.1226 1.4441 1.3332 0.7717 1.8818 1.7591 1.4880 1.9131 1.5201 1.6110 1.6883 1.7766 1.9834 1.7591 2.0383 2.4303 1.3649 1.1581 1.2938 1.3429 1.0489 0.9833 2.1682 1.6116 1.1487 1.0844 1.4009 1.3506 1.9829 1.4094 1.4233 1.5496 1.3622 1.7497 1.5242 1.7370 1.5719 1.4784 1.5911 2.3742 3.8798 1.3781 1.3567 1.3748 3.1950 11.8701 11.7610 5.4903 5.5895 5.6631 5.6190 5.8179 5.8764 6.0194 5.8707 6.0802 6.0537 6.3388 6.8956 7.7530 7.9075 7.9542 8.0136 1.3989 0.5234 2.1641 4.9363 4.3715 1.4695 0.4447 0.8756 1.1224 2.1698 27.1722 110.2583 38.1100 2.3161 6.6438 36.4228 51.7886 94.8329 2.3009 185.4665 28.8923 16.5798 12.4519 4.9941 3.3300 122.0870 16.6139 7.6757 15.1541 17.5595 14.4986 26.3662 0.6411 28.4067 23.7777 24.6360 54.3030 25.0477 12.0521 51.6872 116.3141 2.2126 42.6127 43.4139 42.7384 30.2999 33.5090 38.3056 10.1758 36.8789 5.1887 72.5057 13.3366 24.4746 57.2608 9.0634 39.0618 34.6784 13.0079 136.3783 8.5336 47.4284 5.4701 7.0928 46.2409 12.2346 15.5517 2.9325 4.2211 5.2400 8.6113 1.5823 9.9595 17.8114 43.7146 5.4100 26.6406 7.6418 2.1183 29.9834 280.7957 104.3732 186.8422 38.9338 17.4746 63.1683 80.7227 21.0114 10.8204 35.2336 23.9052 28.0101 36.5982 5.3900 2.3344 55.5081 6.4753 7.8816 8.8339 8 8 8 8 7 7 7 7 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 0.04 -0.02 0.01 0.13 0.10 -0.15 0.01 0.08 0.25 -0.01 0.11 0.11 -0.01 -0.06 0.02 0.05 -0.08 0.15 -0.07 -0.01 -0.12 -0.09 0.01 -0.16 -0.02 -0.05 0.00 -0.05 -0.02 -0.09 0.03 0.03 -0.13 0.03 0.06 -0.01 0.02 0.04 0.09 -0.02 -0.04 -0.02 0.01 -0.05 0.07 0.04 -0.08 0.13 0.01 -0.03 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