Gaussian 09 GINC-KIMIK2033 CBGUSER 000041790 EM64L-G09RevD.01 9-May-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 266.21499999999986 0 1 AuxInfo=1/0/N:14,16,18,17,19,15,9,10,12,11,13,8,7,4,5,6,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1/rA:36SO1O1NNNN2NC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s1s4s7;s2s6s9;s3s5s6;s4;s1;s5;s15;s6;s8s17;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6201.inp" -scrdir="/scratch/" chk=000041790.chk nprocshared=4 mem=7GB #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 000041790 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 32 16 16 14 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 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 11 15 12 13 9 11 14 10 13 16 12 13 18 10 11 19 35 36 10 12 20 21 22 17 23 24 25 26 27 19 28 29 30 31 32 33 34 1.7302 1.8263 1.228 1.2363 1.3654 1.371 1.4467 1.388 1.4175 1.4577 1.4203 1.4417 1.4591 1.3691 1.3171 1.4581 1.0194 1.0194 1.3683 1.4269 1.0897 1.0934 1.0932 1.5268 1.0953 1.0953 1.0944 1.0929 1.0944 1.5291 1.0979 1.0979 1.0922 1.0948 1.0947 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 11 10 10 13 12 12 13 10 19 19 35 4 4 10 5 5 7 1 1 4 2 2 6 3 3 5 4 4 4 20 20 21 1 1 1 17 17 23 5 5 5 25 25 26 15 15 15 19 19 28 6 6 6 30 30 31 8 8 8 17 17 33 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 11 14 14 13 16 16 13 18 18 11 35 36 36 10 12 12 7 9 9 4 7 7 6 9 9 5 6 6 20 21 22 21 22 22 17 23 24 23 24 24 25 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 17 33 34 33 34 34 103.3323 106.9533 125.9263 127.1204 119.5151 119.8904 120.5945 126.7433 116.6267 116.6299 104.2539 109.629 109.6252 105.8985 105.053 130.3835 124.5635 126.401 121.9085 111.6904 122.5337 125.4169 112.0493 124.8471 123.6762 111.4766 122.3762 121.8309 115.7929 111.8755 108.421 108.0132 108.2674 109.8018 110.4599 110.7383 108.7579 108.7304 110.1506 110.1427 108.262 108.9562 111.557 108.9567 108.8225 109.7055 108.826 110.7855 109.7787 109.9094 109.499 109.4586 107.3415 112.8844 108.5963 108.5761 109.2554 109.2602 108.1584 110.3612 109.1051 109.0079 110.403 110.4122 107.4867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 11 11 14 14 9 9 14 14 9 9 9 11 11 11 13 13 16 16 10 10 16 16 10 10 10 13 13 13 13 13 18 18 12 12 18 18 12 12 12 13 13 13 11 11 10 10 35 35 35 36 36 36 4 4 12 12 4 4 10 10 1 1 1 23 23 23 24 24 24 15 15 15 28 28 28 29 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 11 11 15 15 15 9 9 9 9 11 11 11 11 14 14 14 14 14 14 10 10 10 10 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13 13 18 18 18 18 18 18 10 10 11 11 19 19 19 19 19 19 10 10 10 10 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 4 7 17 23 24 10 12 10 12 1 7 1 7 20 21 22 20 21 22 7 9 7 9 3 6 3 6 25 26 27 25 26 27 2 9 2 9 3 5 3 5 30 31 32 30 31 32 5 9 1 4 17 33 34 17 33 34 5 7 5 7 2 6 2 6 19 28 29 19 28 29 19 28 29 8 33 34 8 33 34 8 33 34 -179.9971 0.0055 -179.9954 -58.8237 58.8605 0.0093 179.9487 -179.9918 -0.0524 -179.9979 -0.0001 0.0033 -179.999 -169.2773 -49.9538 69.7636 10.7213 130.0448 -110.2378 179.9973 0.0355 -0.0126 -179.9744 179.9931 -0.0604 0.0031 179.9495 -59.8421 179.9932 59.8238 120.1479 -0.0168 -120.1862 179.9098 -0.0119 -0.0951 179.9832 179.9979 0.0511 0.0028 -179.944 -0.2183 -121.5301 121.0853 179.7772 58.4655 -58.9191 -179.9497 0.0153 179.9886 -0.0091 57.9824 179.4544 -63.4382 -57.8632 63.6088 -179.2838 179.9513 -0.0155 0.0074 -179.9595 0.1294 -179.9478 -179.9416 -0.0188 -179.7376 59.2044 -58.6438 59.9173 -61.1407 -178.9888 -59.4321 179.5099 61.6618 -179.1177 60.1834 -58.5344 -57.8945 -178.5933 62.6888 59.5224 -61.1764 -179.8943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58419 LenC2= 9773 LenP2D= 30681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.23D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00229 0.00370 0.00387 0.00784 0.00882 0.00923 0.00929 0.01098 0.01172 0.01279 0.01391 0.01578 0.01713 0.01840 0.02070 0.02144 0.02205 0.02899 0.03686 0.03707 0.03935 0.04257 0.04705 0.04893 0.05037 0.05457 0.07549 0.07617 0.07630 0.07780 0.07804 0.07872 0.08091 0.09759 0.10553 0.12036 0.13142 0.13573 0.15131 0.15751 0.15990 0.16000 0.16003 0.16005 0.16032 0.16157 0.16399 0.16798 0.17204 0.18382 0.21917 0.21963 0.22318 0.24339 0.24940 0.24990 0.25000 0.25002 0.25038 0.25047 0.25162 0.25336 0.25532 0.26040 0.27016 0.29072 0.29941 0.30975 0.33909 0.33945 0.34157 0.34201 0.34214 0.34232 0.34268 0.34295 0.34312 0.34414 0.34481 0.34534 0.34671 0.34843 0.34962 0.36032 0.36994 0.37219 0.37439 0.39263 0.40482 0.40697 0.42590 0.43779 0.44434 0.44711 0.46784 0.47874 0.51806 0.53630 0.60459 0.82760 0.89552 RFO step: Lambda=-1.13340661D-07. 1 2 3 0.00127705 0.00000164 0.00000000 0.00000129 0.00000064 0.00000064 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 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 3.39694 3.60583 2.40622 2.38975 2.66544 2.62134 2.78242 2.61954 2.67738 2.78718 2.72562 2.68978 2.79884 2.62091 2.57834 2.77854 1.93449 1.93449 2.65283 2.71487 2.08652 2.08015 2.08652 2.89956 2.08169 2.08171 2.08430 2.07790 2.08435 2.95167 2.09399 2.09400 2.07817 2.08279 2.08304 2.09211 2.09211 1.72180 1.85200 2.21078 2.22040 2.08976 2.10531 2.08811 2.21775 2.05366 2.01178 1.81091 2.00590 2.00592 1.96067 1.83676 2.28958 2.15684 2.20389 2.12561 1.95368 2.12409 2.18767 1.97143 2.12617 2.21504 1.94197 2.13075 2.11800 2.03444 1.92445 1.88368 1.92460 1.91330 1.90418 1.91355 1.90443 1.86051 1.86048 1.96824 1.96811 1.89595 1.92154 1.87635 1.92168 1.92371 1.89722 1.92348 1.94446 1.92475 1.92483 1.89887 1.89877 1.87033 1.87255 1.92066 1.92139 1.93095 1.92964 1.88897 2.00944 1.88944 1.88947 1.90620 1.90622 1.85705 -3.13978 0.00177 3.14097 -1.01190 1.01082 -0.00082 -3.13908 -3.13924 0.00569 -3.14071 0.00092 -0.00231 3.13932 -2.09487 -0.00543 2.08440 1.05055 3.13998 -1.05337 -3.13987 0.00083 0.00137 -3.14111 3.14137 -0.00017 0.00012 -3.14142 -1.04337 -3.13930 1.04816 2.09787 0.00194 -2.09378 3.14034 -0.00111 -0.00049 3.14125 -3.14116 0.00038 -0.00032 3.14122 -0.00886 -2.11074 2.09184 3.13341 1.03153 -1.04907 3.14081 0.00004 3.14104 -0.00059 1.15757 -2.98723 -0.98087 -1.15861 0.97977 2.98614 -3.14032 0.00050 -0.00174 3.13908 -0.00197 3.13947 -3.13970 0.00174 -3.14094 1.03177 -1.03054 1.07831 -1.03217 -3.09447 -1.07711 3.09560 1.03329 -3.14154 1.01226 -1.01211 -1.01600 3.13781 1.11344 1.01606 -1.11332 -3.13770 0.00001 -0.00009 0.00006 0.00001 0.00000 0.00010 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00001 -0.00003 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-0.00134 0.00060 -0.00135 -0.00154 -0.00349 -0.00083 -0.00069 0.00132 0.00147 0.00471 0.00497 0.00475 0.00213 0.00239 0.00217 -0.00111 -0.00050 -0.00088 -0.00026 0.00001 0.00006 -0.00022 -0.00017 -0.00047 -0.00045 -0.00049 -0.00024 -0.00022 -0.00026 0.00074 0.00027 0.00050 0.00003 0.00009 0.00004 0.00033 0.00028 0.00138 0.00151 0.00145 0.00116 0.00129 0.00123 0.00051 -0.00005 0.00061 0.00046 0.00116 0.00112 0.00112 -0.00062 -0.00066 -0.00066 -0.00089 -0.00035 0.00088 0.00141 0.00105 0.00155 -0.00121 -0.00071 0.00028 0.00026 0.00022 0.00002 0.00000 -0.00004 0.00037 0.00035 0.00031 -0.00014 -0.00009 -0.00015 -0.00002 0.00002 -0.00003 -0.00003 0.00002 -0.00004 3.39682 3.60546 2.40624 2.38974 2.66539 2.62160 2.78246 2.61957 2.67732 2.78712 2.72569 2.68990 2.79877 2.62091 2.57842 2.77846 1.93435 1.93435 2.65284 2.71492 2.08654 2.08017 2.08657 2.89963 2.08175 2.08174 2.08433 2.07793 2.08437 2.95170 2.09401 2.09401 2.07821 2.08283 2.08304 2.09212 2.09213 1.72174 1.85194 2.21090 2.22034 2.08977 2.10531 2.08811 2.21777 2.05370 2.01172 1.81090 2.00629 2.00629 1.96130 1.83682 2.28951 2.15685 2.20383 2.12564 1.95372 2.12389 2.18789 1.97140 2.12614 2.21512 1.94192 2.13080 2.11795 2.03443 1.92450 1.88356 1.92462 1.91355 1.90412 1.91341 1.90448 1.86076 1.86056 1.96809 1.96804 1.89581 1.92162 1.87634 1.92173 1.92367 1.89714 1.92349 1.94443 1.92488 1.92476 1.89884 1.89879 1.87034 1.87250 1.92080 1.92141 1.93080 1.92971 1.88894 2.00946 1.88941 1.88942 1.90618 1.90627 1.85708 -3.14011 0.00128 3.13963 -1.01323 1.00948 -0.00022 -3.14043 -3.14078 0.00219 -3.14155 0.00023 -0.00099 3.14078 -2.09015 -0.00046 2.08915 1.05268 -3.14081 -1.05120 -3.14099 0.00033 0.00049 -3.14138 3.14138 -0.00011 -0.00010 -3.14159 -1.04384 -3.13975 1.04767 2.09763 0.00173 -2.09403 3.14108 -0.00084 0.00001 3.14128 -3.14107 0.00042 0.00001 3.14150 -0.00748 -2.10923 2.09329 3.13457 1.03283 -1.04784 3.14132 -0.00002 -3.14154 -0.00013 1.15873 -2.98611 -0.97975 -1.15923 0.97912 2.98548 -3.14120 0.00015 -0.00086 3.14049 -0.00092 3.14102 -3.14091 0.00103 -3.14066 1.03203 -1.03032 1.07832 -1.03217 -3.09452 -1.07674 3.09595 1.03360 3.14150 1.01217 -1.01226 -1.01602 3.13783 1.11340 1.01603 -1.11331 -3.13773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000015 0.005049 0.001277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.016065e-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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 11 15 12 13 9 11 14 10 13 16 12 13 18 10 11 19 35 36 10 12 20 21 22 17 23 24 25 26 27 19 28 29 30 31 32 33 34 1.7976 1.9081 1.2733 1.2646 1.4105 1.3872 1.4724 1.3862 1.4168 1.4749 1.4423 1.4234 1.4811 1.3869 1.3644 1.4703 1.0237 1.0237 1.4038 1.4366 1.1041 1.1008 1.1041 1.5344 1.1016 1.1016 1.103 1.0996 1.103 1.562 1.1081 1.1081 1.0997 1.1022 1.1023 1.1071 1.1071 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 9 9 11 10 10 13 12 12 13 10 19 19 35 4 4 10 5 5 7 1 1 4 2 2 6 3 3 5 4 4 4 20 20 21 1 1 1 17 17 23 5 5 5 25 25 26 15 15 15 19 19 28 6 6 6 30 30 31 8 8 8 17 17 33 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 11 14 14 13 16 16 13 18 18 11 35 36 36 10 12 12 7 9 9 4 7 7 6 9 9 5 6 6 20 21 22 21 22 22 17 23 24 23 24 24 25 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 17 33 34 33 34 34 98.652 106.1116 126.6684 127.2197 119.7347 120.6254 119.6399 127.0675 117.6658 115.2667 103.7573 114.9295 114.931 112.3381 105.2387 131.1834 123.5776 126.2735 121.7886 111.9378 121.7013 125.3441 112.9546 121.8205 126.9126 111.2669 122.0827 121.3526 116.5647 110.2631 107.9272 110.2717 109.6238 109.1016 109.6381 109.1157 106.5992 106.5978 112.7717 112.7644 108.6301 110.0961 107.5068 110.1039 110.2207 108.7029 110.2072 111.4094 110.2799 110.2849 108.7975 108.7917 107.1623 107.2889 110.0456 110.0876 110.6353 110.56 108.23 115.1326 108.2568 108.2586 109.2173 109.2184 106.4012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 11 11 14 14 9 9 14 14 9 9 9 11 11 11 13 13 16 16 10 10 16 16 10 10 10 13 13 13 13 13 18 18 12 12 18 18 12 12 12 13 13 13 11 11 10 10 35 35 35 36 36 36 4 4 12 12 4 4 10 10 1 1 1 23 23 23 24 24 24 15 15 15 28 28 28 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 11 11 15 15 15 9 9 9 9 11 11 11 11 14 14 14 14 14 14 10 10 10 10 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13 13 18 18 18 18 18 18 10 10 11 11 19 19 19 19 19 19 10 10 10 10 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 4 7 17 23 24 10 12 10 12 1 7 1 7 20 21 22 20 21 22 7 9 7 9 3 6 3 6 25 26 27 25 26 27 2 9 2 9 3 5 3 5 30 31 32 30 31 32 5 9 1 4 17 33 34 17 33 34 5 7 5 7 2 6 2 6 19 28 29 19 28 29 19 28 29 8 33 34 8 33 34 8 33 -179.8963 0.1014 179.9645 -57.9774 57.9159 -0.0469 -179.8558 -179.8654 0.3257 -179.9495 0.0525 -0.1324 179.8696 -120.0271 -0.3111 119.4273 60.1919 -180.0921 -60.3537 -179.9016 0.0473 0.0786 -179.9725 179.9875 -0.0095 0.0072 -179.9899 -59.781 -179.8688 60.0553 120.1992 0.1114 -119.9646 179.928 -0.0638 -0.0279 179.9803 -179.9751 0.022 -0.0183 179.9788 -0.5078 -120.9364 119.8538 179.5311 59.1025 -60.1073 179.9552 0.002 -180.0319 -0.034 66.3237 -171.1558 -56.1995 -66.3837 56.1368 171.093 -179.9269 0.0287 -0.0995 179.8561 -0.1126 179.8786 -179.8913 0.0999 -179.9627 59.116 -59.0453 61.7823 -59.139 -177.3003 -61.714 177.3647 59.2034 180.0028 57.9984 -57.9896 -58.2124 179.7832 63.7952 58.2157 -63.7887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.21499999999986 AuxInfo=1/0/N:14,16,18,17,19,15,9,10,12,11,13,8,7,4,5,6,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1/rA:36SO1O1NNNN2NC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s1s4s7;s2s6s9;s3s5s6;s4;s1;s5;s15;s6;s8s17;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.701368 0.000000 7.377531 4.691334 0.000000 2.724814 2.992568 5.377269 0.000000 5.115843 4.139376 2.326905 3.502727 0.000000 6.185739 2.349114 2.342482 3.687244 2.422062 0.000000 2.714647 4.604016 4.778379 2.229370 2.460976 4.088498 0.000000 5.215465 10.827935 11.256810 7.840678 8.981474 10.817475 6.737292 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74100 1.22742 0.97698 1.00756 1.08002 0.80430 1.78938 1.79781 1.81092 0.21153 0.21052 0.20873 0.59521 0.69908 0.86258 0.25759 0.53296 0.90338 1.13243 0.85926 0.96681 0.85072 1.28995 1.07267 1.05014 0.41152 0.23418 0.38517 1.13246 0.85923 0.97060 0.84567 1.19471 1.14197 1.06664 0.33493 0.30261 0.39375 1.15909 0.83101 0.82798 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AuxInfo=1/0/N:14,16,18,17,19,15,9,10,12,11,13,8,7,4,5,6,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1/rA:36SO1O1NNNN2NC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s1s4s7;s2s6s9;s3s5s6;s4;s1;s5;s15;s6;s8s17;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.906766 0.000000 7.510717 4.718905 0.000000 2.788574 3.130466 5.466084 0.000000 5.225062 4.200790 2.347311 3.566689 0.000000 6.305856 2.374519 2.344845 3.759123 2.416001 0.000000 2.816114 4.737347 4.814053 2.293913 2.473872 4.119742 0.000000 5.371360 11.104853 11.258407 7.999053 8.989305 10.897764 6.778527 0.000000 3.966855 2.425414 4.092932 1.410490 2.437718 2.376439 2.312804 8.855874 0.000000 3.923085 3.695011 3.589243 2.236306 1.386199 2.741766 1.386928 8.162401 1.403816 0.000000 1.797582 4.420261 5.748721 1.387153 3.517949 4.526116 1.364400 6.688090 2.235979 2.164527 0.000000 5.329092 1.273314 3.699101 2.592694 2.928668 1.442337 3.680617 10.292516 1.436647 2.503096 3.652715 0.000000 6.335556 3.707941 1.264602 4.203448 1.416811 1.423371 3.738993 10.385519 2.828670 2.424275 4.552118 2.565387 0.000000 3.242081 3.186404 6.634828 1.472391 4.948454 4.629735 3.714130 8.610860 2.576406 3.673905 2.561826 3.237313 5.378017 0.000000 1.908124 7.230812 7.706609 4.161749 5.365217 7.059116 2.976178 3.893461 4.962838 4.356976 2.811442 6.399450 6.697814 4.993441 0.000000 5.747578 5.675699 2.825756 4.704436 1.474911 3.777824 2.961970 8.619612 3.786956 2.485953 4.271939 4.403484 2.499920 6.156916 5.379027 0.000000 2.812976 8.587655 9.233736 5.465726 6.895723 8.568281 4.507299 2.559768 6.408775 5.883669 4.195322 7.839702 8.232197 6.054429 1.534383 6.838132 0.000000 7.714331 2.810801 2.725898 5.061810 3.745138 1.481083 5.600824 12.378763 3.748852 4.221742 5.956610 2.501538 2.453412 5.699867 8.535736 4.953284 10.040124 0.000000 4.249504 9.784067 9.788070 6.718480 7.522094 9.464510 5.346231 1.470338 7.481943 6.724136 5.367722 8.916013 8.921301 7.471251 2.558073 7.158614 1.561958 10.945304 0.000000 3.183144 3.897262 7.297728 2.124413 5.552599 5.343636 4.123930 8.413786 3.286350 4.258313 2.900401 3.981976 6.048399 1.104137 4.984524 6.686777 5.898363 6.404112 7.355919 0.000000 4.321820 2.348645 6.429241 2.092220 5.086390 4.224960 4.367888 9.693122 2.654872 3.983458 3.413908 2.782792 5.219593 1.100766 6.017179 6.434396 7.134110 5.071199 8.525920 1.801989 0.000000 3.187464 3.895042 7.293922 2.124522 5.549423 5.339932 4.123299 8.419491 3.283208 4.255729 2.901504 3.978817 6.044743 1.104138 4.988432 6.683895 5.903542 6.400411 7.360996 1.798927 1.802150 0.000000 2.460766 7.193198 7.300012 4.256095 5.002433 6.819596 2.787538 4.234360 4.872968 4.122425 2.915348 6.283432 6.353516 5.229766 1.101581 4.903207 2.208228 8.290393 2.855720 5.443425 6.189606 5.142507 0.000000 2.460754 7.190604 7.299126 4.254653 5.002333 6.818014 2.787849 4.233883 4.872121 4.122284 2.914744 6.281579 6.352589 5.228799 1.101592 4.904096 2.208147 8.288313 2.855073 5.139001 6.187578 5.446295 1.789498 0.000000 5.565730 6.142918 3.583333 4.860329 2.123629 4.406583 2.941745 8.094289 4.123358 2.793903 4.254832 4.888820 3.224641 6.312189 5.018738 1.102964 6.418988 5.618848 6.651852 6.671619 6.689436 6.906264 4.705725 4.353577 0.000000 6.832268 6.096044 2.306192 5.600895 2.088101 3.929130 4.030201 9.609777 4.525818 3.366552 5.306353 4.857810 2.513023 7.016524 6.467137 1.099580 7.911212 4.840699 8.160296 7.579178 7.172421 7.576479 5.966575 5.966436 1.806648 0.000000 5.570659 6.143758 3.580928 4.863249 2.123746 4.405838 2.946381 8.102144 4.124521 2.795867 4.259038 4.889319 3.223344 6.314143 5.025674 1.102989 6.426045 5.617584 6.659880 6.910779 6.691292 6.670489 4.359102 4.714565 1.792574 1.806521 0.000000 2.979182 8.776929 9.717842 5.671645 7.384285 8.924654 4.974519 2.805444 6.708085 6.309445 4.502397 8.112892 8.679261 6.098830 2.181934 7.418649 1.108094 10.377429 2.187005 6.015525 7.185002 5.748318 2.554837 3.117567 7.134612 8.495978 6.913662 0.000000 2.978593 8.774375 9.717253 5.670121 7.384271 8.923279 4.974651 2.805379 6.707182 6.309270 4.501685 8.111147 8.678575 6.097349 2.182000 7.419487 1.108098 10.375581 2.186933 5.741735 7.182626 6.019997 3.117650 2.555212 6.908526 8.496163 7.142642 1.783366 0.000000 7.812477 2.259877 3.804078 5.050420 4.505226 2.090719 6.020777 12.738899 3.905892 4.697537 6.136788 2.488040 3.361096 5.403739 8.852666 5.830072 10.313561 1.099720 11.339458 6.094216 4.608473 6.088172 8.675919 8.675329 6.452882 5.834661 6.449575 10.587006 10.586230 0.000000 8.284071 3.574994 2.684293 5.703722 4.060433 2.127777 6.067700 12.805019 4.377340 4.699817 6.520553 3.233796 2.728251 6.390706 9.009200 5.113241 10.520877 1.102163 11.362324 7.195844 5.788439 6.966422 8.638471 8.818562 5.929868 4.860878 5.653309 10.808135 10.951970 1.810652 0.000000 8.279347 3.563835 2.698692 5.697739 4.066066 2.128406 6.067440 12.802656 4.373890 4.700593 6.516902 3.227674 2.736333 6.382405 9.006840 5.121725 10.517767 1.102297 11.360520 6.960857 5.778076 7.185411 8.820140 8.634044 5.661752 4.871565 5.937593 10.950687 10.801726 1.809938 1.786042 0.000000 4.551899 9.803468 9.499251 6.818083 7.294440 9.326192 5.268714 2.099396 7.462529 6.605850 5.455788 8.876079 8.697278 7.677389 2.780857 6.822825 2.191743 10.796184 1.107097 7.509184 8.696853 7.723253 3.175686 2.628169 6.175199 7.782809 6.435542 3.098462 2.537340 11.248520 11.251961 11.109317 0.000000 4.552335 9.805777 9.499816 6.819382 7.294426 9.327501 5.268581 2.099421 7.463354 6.606010 5.456398 8.877686 8.697938 7.678621 2.780805 6.821859 2.191759 10.797953 1.107099 7.719405 8.698866 7.514727 2.628849 3.174691 6.425629 7.782543 6.181864 2.537486 3.098425 11.249264 11.112825 11.253367 1.772990 0.000000 5.604649 11.388825 11.726958 8.277931 9.444566 11.284080 7.191151 1.023691 9.194674 8.569974 7.008917 10.624582 10.825390 8.800251 4.288305 9.132246 2.896105 12.759903 2.116295 8.654243 9.888355 8.481650 4.511831 4.836950 8.705319 10.133870 8.536156 2.733604 3.241085 13.080913 13.144711 13.256894 2.992049 2.436765 0.000000 5.604820 11.387288 11.726512 8.277306 9.444624 11.283223 7.191417 1.023686 9.194320 8.570019 7.008809 10.623585 10.824951 8.799753 4.288625 9.132842 2.896557 12.758650 2.116308 8.475554 9.887174 8.660045 4.837653 4.511704 8.529562 10.133923 8.714018 3.241772 2.734065 13.080557 13.257910 13.139979 2.436390 2.992020 1.700722 0.000000 0.6924969 0.1499224 0.1239131 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= 220 220 220 220 221 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 11628 NPrTT= 58419 LenC2= 9739 LenP2D= 30435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.40D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1250.02719011702 -1249.68078826501 0.346401852012 -1250.34233676010 -0.661548495088 -1250.42404675150 -0.081709991398 -1250.47442499096 -0.050378239463 -1250.48349737602 -0.009072385064 -1250.48467918860 -0.001181812580 -1250.48477189526 -0.000092706658 -1250.48479293463 -0.000021039371 -1250.48489384546 -0.000100910825 -1250.48489011873 0.000003726733 -1250.48489454510 -0.000004426370 -1250.48489450919 0.000000035910 -1250.48489460971 -0.000000100519 -1250.48489461444 -0.000000004735 -1250.48489461465 -0.000000000205 -1250.48489461471 -0.000000000065 -1250.48489461472 -0.000000000007 -1250.48489461 18 1.246865302295e+03 -6.105224042262e+03 2.022625565938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44736152e+00 -6.69293728e-01 -3.15205114e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 7 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 1 -0.022163067 -0.038034281 0.000356460 0.032280425 -0.055050457 -0.000023073 0.023777928 0.024786770 -0.000032701 -0.021603362 -0.025346093 -0.003098014 0.009878718 -0.006419673 -0.000066012 -0.005703695 0.002512439 0.000146344 -0.002371864 0.045478850 0.000137977 -0.012397523 0.001676758 -0.000058818 0.021790989 0.001363177 0.000257090 0.007039955 0.033443129 0.000159199 0.000949652 -0.013863543 0.000019691 -0.028153977 0.039464388 -0.000241589 -0.020597760 -0.028222485 0.000129875 0.006173414 -0.007153007 -0.000084429 -0.004852368 0.017921207 -0.000448547 -0.003420761 0.004097262 -0.000025110 0.015121005 -0.003030958 0.000020886 0.011024637 0.012609592 -0.000004715 0.002008120 -0.001071178 0.000199967 -0.008609165 0.000663240 -0.000053254 0.004895002 -0.005425535 -0.000020091 0.003086943 -0.008460910 0.002765134 0.003324010 0.003006100 0.003228142 0.003297919 0.003130201 -0.003235512 -0.005614376 0.002382870 -0.003227733 0.007223739 -0.001673305 0.000004337 -0.005619896 0.002374241 0.003232516 -0.002520504 -0.003592997 0.005198772 -0.002419216 -0.003719733 -0.005153888 -0.007433662 -0.005723222 -0.000005670 0.005354750 0.002517434 0.003560012 0.005469291 0.002478089 -0.003638244 0.001422138 0.004444738 -0.005003945 0.001630790 0.004588469 0.004868764 -0.005973214 -0.000899373 0.011441169 -0.006295014 -0.001252204 -0.011304990 0.055050457 0.012998963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1250.50894541260 -1250.50895949698 -0.000014084386 -1250.50895936448 0.000000132500 -1250.50895956261 -0.000000198128 -1250.50895958255 -0.000000019942 -1250.50895958678 -0.000000004224 -1250.50895958716 -0.000000000383 -1250.50895958719 -0.000000000032 -1250.50895958718 0.000000000010 -1250.50895959 9 1.245548850382e+03 -6.056199940334e+03 1.999062501270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.115940 -18.745155 -18.742642 -14.082875 -14.066898 -14.057609 -14.013077 -13.980820 -10.039409 -10.019552 -10.003228 -9.986726 -9.954184 -9.945500 -9.943182 -9.934249 -9.932877 -9.921078 -9.912950 -7.717235 -5.740679 -5.735082 -5.726579 -0.985426 -0.966019 -0.950235 -0.895029 -0.857366 -0.835199 -0.808705 -0.763174 -0.726724 -0.691825 -0.673386 -0.660548 -0.647294 -0.609399 -0.588356 -0.578800 -0.546974 -0.531514 -0.522930 -0.486512 -0.465553 -0.461085 -0.455510 -0.430479 -0.430293 -0.422487 -0.415751 -0.405155 -0.404808 -0.399064 -0.381913 -0.376811 -0.376115 -0.366163 -0.354691 -0.353986 -0.352079 -0.345453 -0.342855 -0.341544 -0.338508 -0.307267 -0.306671 -0.291046 -0.262874 -0.252535 -0.237037 -0.231387 -0.226362 -0.213592 -0.188413 -0.183709 -0.069130 -0.026941 -0.026830 -0.010607 0.009526 0.052252 0.063909 0.074598 0.076865 0.086908 0.091696 0.095560 0.106390 0.108286 0.117188 0.120574 0.123657 0.130405 0.144744 0.148277 0.155752 0.158816 0.162991 0.170495 0.173214 0.176277 0.180703 0.181912 0.188915 0.197365 0.197808 0.201589 0.202387 0.209568 0.213217 0.221252 0.227679 0.240053 0.244909 0.255346 0.261079 0.267794 0.270553 0.273348 0.284711 0.289646 0.290354 0.303395 0.304402 0.314655 0.317005 0.324785 0.329930 0.340241 0.349223 0.356086 0.358166 0.381726 0.383065 0.394080 0.404752 0.417451 0.421581 0.424384 0.426673 0.440773 0.447592 0.473512 0.477331 0.480907 0.492596 0.503169 0.520571 0.539002 0.544704 0.570837 0.582090 0.586609 0.616198 0.619625 0.624462 0.636942 0.649228 0.677207 0.694403 0.695038 0.724625 0.732058 0.774166 0.783173 0.783771 0.800628 0.819215 0.836741 0.843415 0.864656 0.883758 0.887228 0.900511 0.909844 0.927419 0.935245 0.940916 0.952522 0.956014 0.967935 1.002178 1.021142 1.042269 1.043688 1.052777 1.060861 1.063926 1.086541 1.090815 1.103624 1.104782 1.118403 1.123923 1.155125 1.166112 1.175569 1.187300 1.237236 1.258007 1.272823 1.282936 1.426429 1.443322 1.448273 1.457170 1.543705 1.678815 1.714139 5.108221 5.137882 5.265687 7.455477 22.336725 22.393567 22.465712 22.489034 22.532318 22.553232 22.563519 22.582056 22.600059 22.642161 22.702615 31.456263 31.469760 31.488681 31.500236 31.570242 41.552658 41.563924 191.720491 121.095996 29.117670 29.117557 22.045197 22.044928 22.045738 22.046283 22.049977 15.958986 15.956584 15.955211 15.952651 15.951467 15.956927 15.957246 15.960275 15.957096 15.956994 15.957270 18.392440 17.451763 17.460710 17.472816 2.078301 2.004774 2.494703 2.194512 2.200133 2.048309 1.754587 1.842836 1.664666 1.703199 1.592749 1.837983 1.725339 1.691729 1.699731 1.845835 1.374798 1.577574 1.725381 1.770171 1.064776 1.572119 1.104380 1.133679 1.611025 1.046118 1.543690 1.795534 1.116226 1.371559 1.517600 1.661935 1.111038 1.931012 1.154310 1.486897 1.648288 1.278244 1.463169 1.688699 1.402777 1.740556 1.093314 1.531159 1.675656 1.983487 2.344317 2.077805 1.870523 2.452069 1.916390 1.696982 2.054054 1.922770 2.219383 2.107754 2.610789 1.136260 1.869493 1.746484 2.239920 1.511143 1.193004 1.537109 1.201962 1.605714 1.185549 1.289214 1.366383 1.642008 1.689735 2.084442 1.176611 0.949546 2.022365 0.896578 1.330444 1.118501 0.952040 1.424288 1.645057 1.673680 1.337190 1.527009 1.665185 1.796004 1.468331 1.505285 1.544182 1.305924 1.676746 1.803491 1.708776 1.843530 1.038536 1.888152 1.865397 1.261351 2.122366 1.824219 1.319757 1.200331 1.634391 2.520389 1.964854 2.464814 2.019850 1.233978 2.216245 1.925021 1.334303 2.153960 2.170127 1.462768 2.346484 2.508531 1.839259 2.484182 3.028761 1.549488 2.975352 2.379723 2.174969 2.432448 2.459482 3.269527 2.730313 2.414269 2.271937 2.651890 2.309333 2.291490 2.300468 2.130289 2.559106 2.165124 2.376354 2.254171 2.501609 2.204480 2.588601 2.665580 2.832898 2.780532 2.515271 2.803126 2.932650 2.960877 2.996074 2.990576 2.683097 2.950364 2.776582 3.107274 3.067013 2.936270 2.640721 3.089882 2.802627 2.664110 2.539819 2.791307 2.968189 2.544205 2.541345 2.542692 2.764237 2.637756 2.757818 2.675871 2.603365 2.870545 2.875124 2.720131 2.809280 2.990950 2.984569 2.877130 3.075089 3.852498 4.136637 3.836640 3.205031 4.364305 5.194880 5.210069 13.838983 13.880529 13.876483 29.802777 57.400069 57.403600 57.399961 57.410986 57.392927 57.392955 57.395171 57.396661 57.400831 57.377680 57.396501 80.073527 80.073138 80.072406 80.072178 80.069237 105.844554 105.843011 495.303078 1.245548850382D+03 PT4846.100S Tue May 9 01:15:35 2017 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 S O O N 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 H 0.283007 -0.252851 -0.242585 -0.115442 -0.159061 -0.212374 0.007087 -0.484509 0.071342 0.090230 -0.233986 0.151125 0.194468 -0.619794 -0.650617 -0.631263 -0.374814 -0.623632 -0.425338 0.237524 0.267943 0.255591 0.280440 0.280157 0.245362 0.271918 0.245329 0.213588 0.213957 0.271915 0.249737 0.249642 0.219129 0.218285 0.254159 0.254329 0.00000 -14.05761 -14.01308 -13.98082 -10.03941 -10.01955 -10.00323 -9.98673 -9.95418 -9.94550 -9.94318 -9.93425 -9.93288 -9.92108 -9.91295 -7.71724 -5.74068 -5.73508 -5.72658 -0.98543 -0.96602 -0.95023 -0.89503 -0.85737 -0.83520 -0.80871 -0.76317 -0.72672 -0.69182 -0.67339 -0.66055 -0.64729 -0.60940 -0.58836 -0.57880 -0.54697 -0.53151 -0.52293 -0.48651 -0.46555 -0.46109 -0.45551 -0.43048 -0.43029 -0.42249 -0.41575 -0.40516 -0.40481 -0.39906 -0.38191 -0.37681 -0.37611 -0.36616 -0.35469 -0.35399 -0.35208 -0.34545 -0.34285 -0.34154 -0.33851 -0.30727 -0.30667 -0.29105 -0.26287 -0.25253 -0.23704 -0.23139 -0.22636 -0.21359 -0.18841 -0.18371 -0.06913 -0.02694 -0.02683 -0.01061 0.00953 0.05225 0.06391 0.07460 0.07687 0.08691 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74106 1.22733 0.97816 1.00704 1.08579 0.84503 1.78815 1.79621 1.81083 0.21206 0.21106 0.20918 0.57352 0.67347 0.85541 0.28977 0.53690 0.92531 1.13252 0.85919 0.97036 0.87002 1.25453 1.06543 1.05641 0.40973 0.27015 0.40043 1.13251 0.85919 0.97172 0.85977 1.19166 1.12247 1.06876 0.35198 0.30783 0.40452 1.15918 0.83101 0.82614 0.71896 0.96083 0.98490 1.13812 0.06107 0.07238 0.40180 1.15913 0.83109 0.82140 0.70755 0.96106 0.97374 1.16876 0.04196 0.08359 0.41561 1.15926 0.83099 0.82702 0.71945 0.96952 0.95148 1.14457 0.12804 0.04872 0.44057 1.15974 0.83030 0.87893 0.77456 0.97046 1.02822 0.92935 0.04024 0.10787 0.32312 1.15927 0.83126 0.83248 0.73354 0.94258 1.19453 0.94885 0.23497 0.52976 0.14396 1.17412 0.81406 0.74494 0.31953 0.87646 0.85446 0.92841 -0.05042 -0.02264 0.24576 1.17424 0.81403 0.76500 0.29672 0.86931 0.88875 0.84837 -0.02273 0.05763 0.20990 1.17436 0.81416 0.76983 0.48140 0.85671 0.85445 0.84944 -0.03056 0.15301 0.23785 1.17447 0.81395 0.78429 0.21711 0.89808 0.83588 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C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.233749 -0.288770 -0.270425 -0.154384 -0.163876 -0.219614 -0.042786 -0.551188 0.115320 0.098773 -0.160655 0.153896 0.205996 -0.646555 -0.615068 -0.615869 -0.353289 -0.601098 -0.386534 0.245783 0.300984 0.245848 0.282270 0.282191 0.244323 0.273036 0.244270 0.208326 0.208326 0.268551 0.249706 0.249400 0.210526 0.210536 0.269140 0.269160 0.00000 -1.90324847e+00 -6.03676142e-01 1.34070800e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8376 -1.5344 0.0341 5.0752 -122.8300 -126.0080 -117.6653 6.9672 0.0422 -0.0250 -0.6622 -3.8403 4.5025 6.9672 0.0422 -0.0250 27.7969 18.0574 0.6290 4.2312 -85.6437 0.6227 17.9085 15.5680 0.5003 0.4131 -8559.6421 -1916.7242 -162.3244 576.5606 21.8283 -33.8340 1.4163 20.7676 1.5907 -2278.0163 -1363.0548 -348.8316 -1.1438 10.3629 -26.0315 0 -1250.5089596 4.755E-9 3.268E-5 -0.4923482,-2.8551351,3.3474833,5.1799335,0.0313932,-0.0185584 C01 [X(C11H17N5O2S1)] -1.9032485 -0.6036761 0.0134071 @ -0.000053242 0.000046876 -0.000002192 0.000030718 -0.000048651 0.000013808 0.000013867 0.000004846 -0.000003716 0.000089177 -0.000074332 0.000117950 0.000037091 0.000011667 -0.000001541 0.000021517 -0.000053103 -0.000001009 0.000006724 0.000042901 0.000035935 -0.000020497 -0.000070057 0.000000968 -0.000036983 0.000014083 -0.000096956 0.000004031 -0.000006794 -0.000016333 -0.000084107 0.000066427 -0.000040615 -0.000012723 0.000032958 0.000017040 -0.000058192 0.000042594 0.000005794 0.000003515 -0.000002349 -0.000054973 0.000098279 -0.000116434 -0.000009120 0.000004487 -0.000018101 0.000000716 -0.000024911 0.000007248 0.000002540 -0.000019765 0.000031719 -0.000009698 0.000004531 -0.000012504 0.000004777 -0.000010325 0.000003196 -0.000003335 0.000005112 -0.000005603 0.000013631 0.000004283 -0.000012129 0.000009595 -0.000010733 0.000026651 0.000007188 -0.000003239 0.000020397 -0.000002992 -0.000008599 0.000007706 -0.000004119 0.000008501 0.000002736 -0.000000051 -0.000011727 0.000003392 0.000001717 -0.000006803 -0.000006435 0.000005266 0.000004286 -0.000007546 -0.000004532 -0.000003380 -0.000011812 0.000000244 0.000012252 -0.000005060 0.000010437 0.000003478 0.000011083 0.000002532 -0.000003612 0.000005282 -0.000006118 -0.000005322 0.000005471 0.000007373 0.000010502 0.000033743 -0.000004228 0.000011807 0.000029932 0.000004019 266.21499999999986 AuxInfo=1/0/N:14,16,18,17,19,15,9,10,12,11,13,8,7,4,5,6,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1/rA:36SO1O1NNNN2NC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s1s4s7;s2s6s9;s3s5s6;s4;s1;s5;s15;s6;s8s17;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000041790 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H17N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.21499999999986 0 1 AuxInfo=1/0/N:14,16,18,17,19,15,9,10,12,11,13,8,7,4,5,6,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1/rA:36SO1O1NNNN2NC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s1s4s7;s2s6s9;s3s5s6;s4;s1;s5;s15;s6;s8s17;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31019.inp" -scrdir="/scratch/" chk=000041790-Freq.chk nprocshared=8 mem=31GB #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 000041790 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 32 16 16 14 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 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000035 0.016987 0.004878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.946795e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.0796190369 232 536 232 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.21499999999986 AuxInfo=1/0/N:14,16,18,17,19,15,9,10,12,11,13,8,7,4,5,6,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1/rA:36SO1O1NNNN2NC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s1s4s7;s2s6s9;s3s5s6;s4;s1;s5;s15;s6;s8s17;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.906766 0.000000 7.510717 4.718905 0.000000 2.788574 3.130466 5.466084 0.000000 5.225062 4.200790 2.347312 3.566688 0.000000 6.305855 2.374519 2.344845 3.759123 2.416001 0.000000 2.816113 4.737347 4.814054 2.293913 2.473872 4.119742 0.000000 5.371360 11.104853 11.258408 7.999053 8.989305 10.897764 6.778528 0.000000 3.966855 2.425413 4.092932 1.410489 2.437718 2.376439 2.312804 8.855875 0.000000 3.923084 3.695011 3.589243 2.236306 1.386199 2.741766 1.386927 8.162400 1.403816 0.000000 1.797583 4.420260 5.748721 1.387152 3.517948 4.526115 1.364399 6.688091 2.235979 2.164526 0.000000 5.329092 1.273315 3.699101 2.592694 2.928668 1.442336 3.680617 10.292516 1.436647 2.503096 3.652715 0.000000 6.335556 3.707941 1.264602 4.203448 1.416811 1.423372 3.738993 10.385519 2.828670 2.424276 4.552118 2.565387 0.000000 3.242081 3.186403 6.634828 1.472391 4.948454 4.629735 3.714130 8.610860 2.576405 3.673905 2.561826 3.237313 5.378017 0.000000 1.908125 7.230812 7.706610 4.161749 5.365217 7.059116 2.976178 3.893460 4.962839 4.356976 2.811443 6.399450 6.697814 4.993441 0.000000 5.747578 5.675700 2.825756 4.704436 1.474912 3.777824 2.961970 8.619612 3.786957 2.485953 4.271939 4.403484 2.499920 6.156916 5.379027 0.000000 2.812977 8.587655 9.233737 5.465726 6.895724 8.568281 4.507299 2.559768 6.408776 5.883669 4.195323 7.839703 8.232197 6.054429 1.534383 6.838132 0.000000 7.714331 2.810801 2.725898 5.061809 3.745137 1.481083 5.600824 12.378763 3.748852 4.221742 5.956609 2.501537 2.453412 5.699866 8.535736 4.953284 10.040124 0.000000 4.249504 9.784067 9.788070 6.718480 7.522094 9.464510 5.346231 1.470338 7.481944 6.724135 5.367723 8.916013 8.921301 7.471251 2.558073 7.158614 1.561958 10.945303 0.000000 3.183143 3.897262 7.297728 2.124413 5.552598 5.343635 4.123929 8.413786 3.286349 4.258312 2.900400 3.981976 6.048398 1.104136 4.984524 6.686777 5.898363 6.404111 7.355918 0.000000 4.321820 2.348644 6.429241 2.092220 5.086389 4.224959 4.367887 9.693122 2.654872 3.983458 3.413907 2.782792 5.219592 1.100766 6.017179 6.434396 7.134110 5.071198 8.525920 1.801990 0.000000 3.187464 3.895041 7.293922 2.124522 5.549423 5.339931 4.123299 8.419491 3.283207 4.255729 2.901503 3.978817 6.044742 1.104138 4.988432 6.683895 5.903543 6.400411 7.360996 1.798927 1.802150 0.000000 2.460766 7.193198 7.300012 4.256095 5.002433 6.819596 2.787538 4.234360 4.872968 4.122425 2.915348 6.283432 6.353516 5.229766 1.101581 4.903208 2.208227 8.290393 2.855720 5.443425 6.189606 5.142507 0.000000 2.460755 7.190604 7.299126 4.254654 5.002333 6.818014 2.787849 4.233883 4.872121 4.122283 2.914745 6.281579 6.352589 5.228800 1.101592 4.904095 2.208147 8.288313 2.855073 5.139001 6.187578 5.446296 1.789498 0.000000 5.565730 6.142919 3.583333 4.860329 2.123629 4.406584 2.941745 8.094289 4.123358 2.793903 4.254832 4.888820 3.224641 6.312190 5.018738 1.102963 6.418989 5.618848 6.651852 6.671619 6.689436 6.906264 4.705725 4.353577 0.000000 6.832267 6.096044 2.306192 5.600894 2.088101 3.929130 4.030201 9.609777 4.525818 3.366552 5.306353 4.857809 2.513023 7.016524 6.467137 1.099579 7.911212 4.840699 8.160295 7.579178 7.172420 7.576479 5.966575 5.966436 1.806648 0.000000 5.570660 6.143758 3.580929 4.863249 2.123746 4.405838 2.946381 8.102145 4.124522 2.795868 4.259039 4.889319 3.223344 6.314144 5.025675 1.102989 6.426046 5.617583 6.659880 6.910779 6.691292 6.670489 4.359102 4.714564 1.792573 1.806520 0.000000 2.979183 8.776929 9.717843 5.671645 7.384285 8.924654 4.974519 2.805443 6.708086 6.309445 4.502398 8.112893 8.679262 6.098831 2.181934 7.418649 1.108093 10.377429 2.187005 6.015526 7.185003 5.748319 2.554837 3.117567 7.134612 8.495978 6.913662 0.000000 2.978593 8.774375 9.717253 5.670121 7.384271 8.923279 4.974651 2.805379 6.707183 6.309269 4.501686 8.111147 8.678575 6.097349 2.182000 7.419486 1.108098 10.375580 2.186933 5.741734 7.182626 6.019997 3.117649 2.555212 6.908526 8.496163 7.142642 1.783366 0.000000 7.812476 2.259877 3.804078 5.050419 4.505225 2.090719 6.020777 12.738899 3.905892 4.697537 6.136788 2.488040 3.361095 5.403739 8.852666 5.830072 10.313561 1.099721 11.339458 6.094215 4.608472 6.088172 8.675919 8.675329 6.452882 5.834661 6.449575 10.587006 10.586230 0.000000 8.284070 3.574995 2.684293 5.703721 4.060433 2.127778 6.067700 12.805019 4.377340 4.699818 6.520553 3.233796 2.728251 6.390706 9.009200 5.113241 10.520877 1.102163 11.362324 7.195844 5.788438 6.966422 8.638471 8.818562 5.929868 4.860877 5.653309 10.808135 10.951970 1.810652 0.000000 8.279347 3.563835 2.698693 5.697739 4.066066 2.128406 6.067441 12.802656 4.373890 4.700594 6.516902 3.227674 2.736333 6.382405 9.006841 5.121726 10.517767 1.102297 11.360521 6.960857 5.778076 7.185411 8.820141 8.634044 5.661752 4.871565 5.937594 10.950688 10.801726 1.809937 1.786042 0.000000 4.551900 9.803469 9.499251 6.818083 7.294440 9.326192 5.268714 2.099396 7.462529 6.605850 5.455789 8.876080 8.697278 7.677390 2.780857 6.822825 2.191745 10.796184 1.107097 7.509184 8.696854 7.723254 3.175686 2.628169 6.175199 7.782809 6.435542 3.098463 2.537340 11.248520 11.251961 11.109318 0.000000 4.552335 9.805777 9.499816 6.819382 7.294426 9.327501 5.268581 2.099421 7.463355 6.606009 5.456399 8.877686 8.697938 7.678621 2.780805 6.821859 2.191759 10.797952 1.107099 7.719405 8.698866 7.514727 2.628849 3.174690 6.425629 7.782542 6.181864 2.537485 3.098425 11.249263 11.112825 11.253368 1.772990 0.000000 5.604650 11.388826 11.726958 8.277931 9.444566 11.284080 7.191151 1.023690 9.194675 8.569974 7.008918 10.624583 10.825391 8.800251 4.288305 9.132246 2.896106 12.759903 2.116295 8.654243 9.888356 8.481650 4.511831 4.836951 8.705319 10.133870 8.536157 2.733604 3.241086 13.080913 13.144712 13.256895 2.992050 2.436766 0.000000 5.604821 11.387288 11.726512 8.277306 9.444624 11.283222 7.191417 1.023685 9.194321 8.570018 7.008809 10.623585 10.824951 8.799753 4.288625 9.132842 2.896557 12.758649 2.116307 8.475554 9.887174 8.660045 4.837653 4.511704 8.529561 10.133923 8.714017 3.241772 2.734065 13.080556 13.257910 13.139979 2.436389 2.992020 1.700723 0.000000 C11H17N5O2S 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 0 266.21499999999986 AuxInfo=1/0/N:14,16,18,17,19,15,9,10,12,11,13,8,7,4,5,6,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1/rA:36SO1O1NNNN2NC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s1s4s7;s2s6s9;s3s5s6;s4;s1;s5;s15;s6;s8s17;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6924969 0.1499224 0.1239131 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= 11628 NPrTT= 58419 LenC2= 9739 LenP2D= 30435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.40D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1250.05273777425 -1248.61302512346 1.439712650797 -1249.60745056240 -0.994425438946 -1250.43126836191 -0.823817799503 -1250.46348121056 -0.032212848650 -1250.50386080677 -0.040379596216 -1250.50817899963 -0.004318192857 -1250.50867725834 -0.000498258709 -1250.50876028305 -0.000083024714 -1250.50876938320 -0.000009100148 -1250.50895392584 -0.000184542640 -1250.50895318249 0.000000743347 -1250.50895438772 -0.000001205224 -1250.50895442189 -0.000000034169 -1250.50895451130 -0.000000089413 -1250.50895451936 -0.000000008063 -1250.50895451972 -0.000000000357 -1250.50895451978 -0.000000000065 -1250.50895451973 0.000000000055 -1250.50895452 19 1.245548855049e+03 -6.056199875407e+03 1.999062446801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778184. IVT= 183726 IEndB= 183726 NGot= 4160749568 MDV= 3795295937 LenX= 3795295937 LenY= 3795241672 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605204. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.12D+02 1.47D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.91D+02 3.21D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 7.28D-01 1.06D-01. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 4.99D-04 2.05D-03. 79 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.17D-07 3.11D-05. 17 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.00D-11 2.97D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.26D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 530 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.759 -1.283 190.654 -0.094 -0.029 99.191 452.126 11.256 397.247 -0.248 -0.140 162.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1786.300S Tue May 9 01:19:43 2017 -88.11594 -18.74516 -18.74264 -14.08288 -14.06690 -14.05761 -14.01308 -13.98082 -10.03941 -10.01955 -10.00323 -9.98673 -9.95418 -9.94550 -9.94318 -9.93425 -9.93288 -9.92108 -9.91295 -7.71723 -5.74068 -5.73508 -5.72658 -0.98543 -0.96602 -0.95024 -0.89503 -0.85737 -0.83520 -0.80870 -0.76317 -0.72672 -0.69182 -0.67339 -0.66055 -0.64730 -0.60940 -0.58836 -0.57880 -0.54697 -0.53151 -0.52293 -0.48651 -0.46555 -0.46109 -0.45551 -0.43048 -0.43029 -0.42249 -0.41575 -0.40516 -0.40481 -0.39906 -0.38191 -0.37681 -0.37611 -0.36616 -0.35469 -0.35399 -0.35208 -0.34545 -0.34286 -0.34154 -0.33851 -0.30727 -0.30667 -0.29105 -0.26287 -0.25254 -0.23704 -0.23139 -0.22636 -0.21359 -0.18841 -0.18371 -0.06913 -0.02694 -0.02683 -0.01061 0.00953 0.05225 0.06391 0.07460 0.07686 0.08691 0.09169 0.09556 0.10639 0.10829 0.11719 0.12057 0.12366 0.13040 0.14474 0.14828 0.15575 0.15882 0.16299 0.17049 0.17321 0.17628 0.18069 0.18191 0.18891 0.19736 0.19781 0.20158 0.20238 0.20957 0.21322 0.22125 0.22768 0.24005 0.24491 0.25534 0.26108 0.26779 0.27055 0.27335 0.28471 0.28964 0.29035 0.30339 0.30440 0.31465 0.31700 0.32478 0.32993 0.34024 0.34922 0.35609 0.35817 0.38172 0.38307 0.39408 0.40475 0.41745 0.42158 0.42438 0.42667 0.44077 0.44759 0.47352 0.47733 0.48091 0.49260 0.50317 0.52057 0.53900 0.54470 0.57084 0.58209 0.58661 0.61620 0.61963 0.62446 0.63694 0.64923 0.67721 0.69440 0.69504 0.72463 0.73206 0.77416 0.78317 0.78378 0.80063 0.81921 0.83674 0.84342 0.86466 0.88376 0.88723 0.90051 0.90984 0.92742 0.93525 0.94092 0.95252 0.95601 0.96793 1.00218 1.02114 1.04227 1.04368 1.05278 1.06086 1.06392 1.08654 1.09081 1.10362 1.10478 1.11840 1.12392 1.15512 1.16611 1.17557 1.18730 1.23723 1.25801 1.27282 1.28293 1.42642 1.44331 1.44827 1.45717 1.54370 1.67881 1.71414 5.10823 5.13788 5.26569 7.45548 22.33672 22.39357 22.46571 22.48903 22.53232 22.55323 22.56352 22.58206 22.60006 22.64216 22.70261 31.45626 31.46976 31.48868 31.50024 31.57024 41.55266 41.56392 191.72049 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 S O O N 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 H 0.233756 -0.288765 -0.270416 -0.154414 -0.163854 -0.219542 -0.042782 -0.551180 0.115373 0.098740 -0.160643 0.153849 0.205927 -0.646554 -0.615069 -0.615860 -0.353305 -0.601123 -0.386546 0.245784 0.300987 0.245850 0.282270 0.282190 0.244322 0.273036 0.244269 0.208332 0.208333 0.268556 0.249709 0.249404 0.210530 0.210541 0.269138 0.269158 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 S O O N N N N N C C C C C C C C C C C 0.233756 -0.288765 -0.270416 -0.154414 -0.163854 -0.219542 -0.042782 -0.012885 0.115373 0.098740 -0.160643 0.153849 0.205927 0.146068 -0.050609 0.145768 0.063360 0.166545 0.034524 0.00000 1.91066172e+00 -5.79847764e-01 -2.44137551e-03 2.83759308e+02 -1.28281009e+00 1.90654392e+02 -9.40431428e-02 -2.93639799e-02 9.91912038e+01 -4.6679 -0.0016 -0.0014 0.0019 2.1864 5.6263 17.9857 42.0181 43.5434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4785 41.9514 43.5236 68.6140 81.3988 95.0312 103.0789 104.7176 116.5618 121.0128 126.0719 141.0026 142.9626 174.0188 213.3306 223.7597 235.8072 266.1750 275.2710 303.1208 304.4344 347.3652 368.4424 369.1879 389.6050 410.7281 437.5563 475.4751 502.4464 561.6763 583.6023 629.4666 660.6482 672.6447 690.3239 702.9468 729.7102 738.4985 742.2417 779.6296 810.6063 927.9323 958.3222 972.7283 1001.2417 1021.4739 1048.8178 1050.4769 1082.8668 1101.3186 1114.0433 1128.2298 1129.9988 1132.1020 1191.4067 1209.3817 1227.4143 1236.3340 1242.9788 1263.9850 1286.4489 1297.8407 1309.5611 1328.7917 1336.9023 1345.7106 1357.0668 1388.3115 1414.0127 1427.1400 1444.3469 1454.7975 1460.8535 1471.3788 1473.7915 1475.9710 1478.4970 1479.9216 1482.9685 1487.5004 1499.9089 1571.1874 1613.8888 1644.6582 1647.0907 2978.8912 2990.3075 2991.3166 3005.5452 3011.6520 3027.6408 3043.7317 3056.6557 3081.9945 3094.3754 3103.1405 3117.3860 3121.6373 3137.9897 3138.1645 3469.7609 3597.4791 5.1936 1.9438 5.4243 4.3836 2.5257 2.9140 1.0667 1.1209 3.4814 1.9346 2.3540 4.6704 1.6083 5.0340 7.3978 3.2137 5.2979 1.0774 3.5753 3.6547 6.1745 4.3703 8.1722 5.3760 8.4420 5.0289 3.2685 7.3340 7.2484 1.6661 5.7223 10.2617 9.1762 11.6029 7.5518 11.2512 5.5290 9.5655 1.0961 5.6522 1.1868 3.4321 5.5600 1.2029 4.4186 3.1197 3.9833 3.2234 1.0792 3.9869 2.0672 1.3009 1.3014 1.2996 3.1655 5.8025 2.7024 1.4218 1.2054 6.0352 1.1340 6.6317 1.6374 4.3042 1.1577 4.2874 1.2788 2.9483 1.2919 1.2584 1.0965 1.7989 1.0820 1.3495 1.0459 1.0940 1.0838 1.0427 1.0995 1.0420 2.1785 7.8556 10.6523 1.0920 9.6356 1.0594 1.0599 1.0336 1.0336 1.0328 1.1022 1.0570 1.1063 1.1025 1.1025 1.1021 1.1024 1.1088 1.1010 1.1023 1.0446 1.0984 0.0009 0.0020 0.0061 0.0122 0.0099 0.0155 0.0067 0.0072 0.0279 0.0167 0.0220 0.0547 0.0194 0.0898 0.1984 0.0948 0.1736 0.0450 0.1596 0.1979 0.3372 0.3107 0.6536 0.4317 0.7550 0.4998 0.3687 0.9769 1.0781 0.3097 1.1483 2.3956 2.3597 3.0930 2.1203 3.2756 1.7346 3.0737 0.3558 2.0242 0.4595 1.7412 3.0085 0.6706 2.6098 1.9178 2.5816 2.0957 0.7456 2.8491 1.5116 0.9757 0.9791 0.9814 2.6474 5.0003 2.3988 1.2805 1.0972 5.6810 1.1057 6.5814 1.6544 4.4777 1.2191 4.5745 1.3876 3.3481 1.5219 1.5101 1.3477 2.2432 1.3605 1.7214 1.3385 1.4041 1.3958 1.3456 1.4247 1.3584 2.8876 11.4257 16.3471 1.7403 15.4015 5.5389 5.5841 5.4489 5.5013 5.5190 5.9527 5.7694 6.0898 6.1703 6.2199 6.2529 6.3121 6.3661 6.3877 6.3959 7.4095 8.3755 0.0016 0.0672 0.0492 0.2101 0.0330 8.0565 0.1025 1.6417 2.8256 0.2962 7.8291 0.6528 7.3626 7.0416 0.7668 15.1512 0.9177 54.0275 3.4377 0.5562 0.3105 13.5163 0.2499 3.4752 35.0309 9.9712 2.4947 18.0364 16.9161 402.5433 1.5080 2.6580 18.9930 0.2845 4.5672 6.2897 8.6380 11.9193 11.7787 0.5063 0.0197 6.4019 38.0349 0.3552 54.1011 71.4916 3.0529 7.7058 0.1187 37.5549 43.5227 0.4603 0.2370 0.1061 43.2902 26.5929 2.8147 0.3799 5.1375 43.8184 0.0678 13.7889 140.2505 115.9319 0.1185 145.4661 10.5220 38.2360 28.5588 38.4072 27.6704 137.2923 3.0551 87.8404 16.7839 12.8713 1.7996 17.8105 54.7453 21.2782 146.3070 5.9874 576.4580 42.7827 514.8292 5.5160 55.3199 38.4904 34.1208 32.0378 0.0310 9.7196 54.9819 16.1369 19.1597 17.9977 1.8326 16.4210 0.5007 0.8277 2.5250 1.1554 16 8 8 7 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 1 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 0.15 0.00 0.00 -0.30 0.00 0.00 0.01 0.00 0.00 0.08 0.00 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