Gaussian 09 GINC-KIMIK2028 CBGUSER 000125572 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.15689999999984 0 1 AuxInfo=1/0/N:16,21,18,20,8,11,19,14,9,10,17,15,12,13,7,5,3,4,2,6,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35OOO1O1OOCCC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s3s9;s4s10;s12;s13s14;s7;s5s15;s14;s6s18;s17s19;s6;s8;s8;s11;s11;s16;s16;s16;s18;s2;s20;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-862.inp" -scrdir="/scratch/" chk=000125572.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 000125572 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 16 17 18 18 19 20 21 21 21 7 11 7 30 12 13 17 32 19 21 8 16 9 22 23 10 12 11 13 24 25 14 15 15 18 17 26 27 28 20 19 29 20 31 33 34 35 1.4312 1.4314 1.4297 0.9718 1.2257 1.2258 1.3635 0.9685 1.3613 1.4267 1.5381 1.5287 1.5069 1.0969 1.0975 1.3406 1.4861 1.5049 1.4865 1.0952 1.096 1.4746 1.4746 1.3945 1.4004 1.4005 1.0952 1.0963 1.0951 1.3952 1.3952 1.0872 1.3931 1.0852 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 17 19 1 1 1 2 2 8 7 7 7 9 9 22 8 8 10 9 9 11 1 1 1 10 10 24 3 3 9 4 4 10 12 12 15 13 13 14 7 7 7 26 26 27 5 5 15 14 14 19 6 6 18 17 17 19 6 6 6 33 33 34 1 2 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 11 30 32 21 2 8 16 8 16 16 9 22 23 22 23 23 10 12 12 11 13 13 10 24 25 24 25 25 9 14 14 10 15 15 15 18 18 14 17 17 26 27 28 27 28 28 15 20 20 19 29 29 18 20 20 19 31 31 33 34 35 34 35 35 113.4261 108.3045 110.9336 117.0635 112.5916 109.0779 107.6711 108.9992 108.458 110.0207 112.0041 109.2429 110.212 109.9361 107.1688 108.1906 120.9512 117.4218 121.6265 121.55 121.4508 116.9988 113.3052 106.339 108.8134 110.2147 110.344 107.5972 121.4175 120.7473 117.8349 121.3771 120.7323 117.8903 120.5853 119.496 119.9187 120.6064 119.4878 119.9058 111.4181 110.473 111.3276 106.8964 109.2466 107.2956 122.8589 117.1206 120.0205 120.0164 120.9851 118.9984 119.9405 119.9887 120.0708 120.0677 116.5865 123.3458 111.5748 111.5774 107.1469 112.3184 106.9238 106.9354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 30 30 30 32 32 21 21 19 19 19 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 8 8 8 7 7 22 22 23 23 8 8 12 12 8 8 10 10 9 9 9 13 13 13 9 9 11 11 3 3 9 9 4 4 10 10 12 12 18 18 12 12 15 15 13 13 14 14 5 5 15 15 14 14 29 29 6 6 18 18 1 1 1 1 1 1 2 2 2 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 11 11 11 7 7 7 17 17 19 19 21 21 21 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 20 20 20 20 2 8 16 10 24 25 1 8 16 15 20 18 20 33 34 35 9 22 23 9 22 23 9 22 23 26 27 28 26 27 28 26 27 28 10 12 10 12 10 12 11 13 11 13 3 14 3 14 1 24 25 1 24 25 4 15 4 15 15 18 15 18 14 17 14 17 13 17 13 17 19 29 19 29 5 20 5 20 19 31 19 31 6 20 6 20 17 31 17 31 -57.1334 63.9985 -176.636 -46.7447 -167.9668 76.3938 -82.6347 156.1886 36.4101 0.4728 -179.4534 179.9959 0.0038 63.2807 -63.2687 179.9983 -46.6129 -168.6581 72.5997 76.6846 -45.3606 -164.1028 -164.5092 73.4456 -45.2966 -58.2906 60.3753 179.4826 179.6102 -61.7239 57.3834 60.4726 179.1385 -61.7543 15.6314 -164.1235 137.2794 -42.4755 -105.3574 74.8876 1.4052 -178.822 -178.8503 0.9225 -1.3084 178.8991 178.9385 -0.8541 12.8373 131.8523 -109.4538 -166.9452 -47.9302 70.7638 179.2943 -0.5107 -0.923 179.272 -179.4159 0.5726 0.3781 -179.6334 -179.7667 0.2344 0.0396 -179.9593 -0.0042 179.9947 -179.9926 0.0063 -179.9977 0.0209 -0.0092 -179.9905 0.0775 -179.9984 -179.9215 0.0027 179.9196 -0.0599 -0.0088 -179.9883 -179.989 0.0031 -0.0073 179.9847 179.998 -0.024 0.0059 179.984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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= 11935 NPrTT= 61908 LenC2= 10231 LenP2D= 33160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00386 0.00815 0.01022 0.01080 0.01252 0.01339 0.01348 0.01426 0.01682 0.01739 0.01792 0.01913 0.02117 0.02122 0.02138 0.02160 0.02166 0.02173 0.02203 0.03644 0.04211 0.04611 0.05480 0.05524 0.05616 0.05662 0.06167 0.07424 0.09473 0.09688 0.10212 0.10243 0.10615 0.10742 0.11827 0.11995 0.14810 0.15905 0.15939 0.15968 0.16000 0.16000 0.16031 0.16050 0.16264 0.16342 0.17771 0.19773 0.20978 0.22074 0.23559 0.23646 0.24232 0.24548 0.24931 0.25002 0.25038 0.25278 0.27794 0.28881 0.29887 0.30565 0.30826 0.31644 0.32791 0.32940 0.33632 0.33970 0.34010 0.34122 0.34150 0.34203 0.34211 0.34221 0.34279 0.34325 0.34434 0.34896 0.35144 0.35795 0.36608 0.37879 0.39904 0.40084 0.41788 0.42360 0.44144 0.45204 0.46024 0.46662 0.47524 0.53166 0.53436 0.56753 0.64408 0.76024 0.80986 0.91651 RFO step: Lambda=-2.23608398D-07. 1 2 3 0.00165187 0.00000170 0.00000000 0.00000115 0.00000042 0.00000042 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 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 2.79159 2.77424 2.77335 1.87531 2.40664 2.46688 2.58988 1.96723 2.62733 2.77745 2.90725 2.88904 2.85573 2.08622 2.09078 2.60137 2.82447 2.85451 2.79498 2.08233 2.09746 2.83252 2.74594 2.70273 2.64306 2.71239 2.08343 2.08811 2.08487 2.68019 2.69988 2.06583 2.66467 2.06385 2.09053 2.09051 2.07660 1.97908 1.89118 1.86591 2.06066 1.91514 1.94059 1.83056 1.83942 1.95359 1.98604 1.97307 1.91152 1.91174 1.90934 1.90426 1.84983 2.12841 2.03953 2.11523 2.11932 2.11487 2.04892 1.97218 1.84724 1.92525 1.93419 1.90455 1.87777 2.09870 2.12673 2.05776 2.08936 2.11229 2.08153 2.08548 2.09320 2.10451 2.11135 2.09352 2.07832 1.92901 1.92384 1.92121 1.88184 1.90496 1.90229 2.10958 2.07088 2.10272 2.08696 2.10094 2.09528 1.99759 2.16990 2.11570 2.07816 2.05941 2.14561 1.93641 1.93649 1.83210 1.91807 1.91964 1.91961 -0.98074 1.04723 -3.08196 -0.82583 -2.94558 1.31130 -1.11539 3.07690 0.90941 0.00094 -3.13995 -3.14153 0.00001 1.06788 -1.06958 3.14074 -0.70915 -2.84303 1.41835 1.36483 -0.76905 -2.79085 -2.77146 1.37785 -0.64395 -1.02326 1.05530 -3.12889 -3.09878 -1.02021 1.07878 1.10128 -3.10334 -1.00435 0.20935 -2.93775 2.34444 -0.80265 -1.92235 1.21373 0.00035 -3.12769 -3.13550 0.01964 -0.00654 3.13601 3.12959 -0.01104 0.29675 2.36663 -1.85190 -2.85790 -0.78802 1.27663 3.13054 -0.01558 0.00198 3.13904 3.14096 0.00148 -0.00160 -3.14108 3.13973 -0.00051 0.00273 -3.13751 0.00533 -3.13760 -3.13839 0.00186 3.13920 -0.00192 -0.00025 -3.14138 -0.00288 3.13799 3.14004 -0.00227 -3.14124 0.00063 0.00105 -3.14026 3.14055 -0.00100 -0.00151 3.14012 -3.14095 0.00035 0.00059 -3.14129 0.00003 0.00003 0.00008 -0.00005 0.00003 0.00010 -0.00003 -0.00014 0.00000 0.00006 -0.00006 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00006 -0.00003 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 -0.00015 0.00001 -0.00001 -0.00003 -0.00005 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00001 -0.00004 -0.00007 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00002 -0.00004 0.00002 -0.00003 0.00006 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00007 0.00005 0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00006 0.00017 0.00046 0.00001 0.00017 0.00023 0.00009 -0.00010 0.00016 0.00023 -0.00002 -0.00010 -0.00014 0.00001 -0.00002 -0.00001 -0.00020 -0.00010 -0.00010 -0.00009 -0.00008 -0.00008 -0.00024 0.00002 -0.00007 -0.00012 0.00001 -0.00011 -0.00005 -0.00011 0.00004 -0.00004 -0.00010 -0.00009 -0.00001 -0.00001 -0.00010 -0.00011 -0.00014 -0.00018 0.00000 -0.00016 0.00008 -0.00006 -0.00002 -0.00009 0.00024 0.00015 -0.00026 0.00026 0.00002 -0.00004 -0.00015 0.00014 -0.00002 -0.00013 -0.00010 -0.00003 0.00013 -0.00017 -0.00005 -0.00018 0.00011 0.00006 0.00025 -0.00005 -0.00017 0.00022 -0.00006 -0.00003 0.00009 -0.00019 0.00010 0.00009 0.00003 0.00012 -0.00015 -0.00021 -0.00010 0.00024 0.00003 -0.00012 0.00015 -0.00015 -0.00001 0.00016 -0.00006 0.00000 0.00006 -0.00011 0.00009 0.00002 -0.00006 0.00005 0.00001 -0.00003 -0.00003 -0.00008 -0.00011 0.00013 0.00013 -0.00004 -0.00012 0.00018 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-0.00005 -0.00009 -0.00004 0.00027 -0.00008 -0.00016 0.00011 -0.00009 -0.00001 0.00010 -0.00005 0.00005 0.00001 0.00001 -0.00004 0.00003 -0.00003 -0.00007 0.00010 -0.00010 -0.00009 -0.00012 0.00015 0.00008 0.00008 0.00030 0.00015 0.00052 -0.00202 -0.00198 -0.00228 -0.00160 -0.00164 -0.00167 0.00010 0.00018 0.00000 -0.00002 0.00005 -0.00001 0.00002 0.00186 0.00180 0.00206 0.00174 0.00168 0.00194 0.00152 0.00147 0.00173 0.00020 0.00001 0.00028 0.00036 0.00017 0.00044 0.00055 0.00036 0.00063 -0.00214 -0.00220 -0.00225 -0.00231 -0.00250 -0.00256 0.00024 0.00001 0.00030 0.00007 -0.00032 0.00007 -0.00038 0.00001 0.00189 0.00172 0.00240 0.00211 0.00194 0.00262 0.00001 -0.00010 -0.00021 -0.00032 0.00034 0.00034 -0.00007 -0.00007 -0.00007 -0.00003 0.00004 0.00007 0.00004 0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00006 -0.00002 0.00009 0.00001 -0.00010 -0.00006 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00003 2.79156 2.77445 2.77391 1.87524 2.40679 2.46705 2.58998 1.96686 2.62742 2.77769 2.90708 2.88894 2.85562 2.08626 2.09073 2.60138 2.82424 2.85441 2.79492 2.08222 2.09736 2.83241 2.74583 2.70281 2.64302 2.71215 2.08348 2.08805 2.08479 2.68006 2.69985 2.06579 2.66459 2.06382 2.09047 2.09045 2.07656 1.97876 1.89083 1.86582 2.06049 1.91504 1.94074 1.83064 1.83928 1.95341 1.98623 1.97334 1.91126 1.91193 1.90939 1.90416 1.84965 2.12856 2.03949 2.11512 2.11914 2.11483 2.04915 1.97178 1.84722 1.92497 1.93436 1.90473 1.87815 2.09863 2.12655 2.05801 2.08933 2.11220 2.08164 2.08532 2.09335 2.10452 2.11131 2.09361 2.07827 1.92892 1.92380 1.92148 1.88176 1.90480 1.90240 2.10949 2.07087 2.10282 2.08691 2.10098 2.09529 1.99760 2.16986 2.11572 2.07812 2.05935 2.14571 1.93631 1.93640 1.83197 1.91822 1.91972 1.91969 -0.98044 1.04738 -3.08143 -0.82785 -2.94756 1.30902 -1.11699 3.07526 0.90774 0.00104 -3.13977 -3.14154 0.00000 1.06793 -1.06958 3.14076 -0.70729 -2.84123 1.42042 1.36657 -0.76737 -2.78891 -2.76993 1.37931 -0.64223 -1.02306 1.05531 -3.12861 -3.09842 -1.02004 1.07922 1.10183 -3.10299 -1.00372 0.20721 -2.93995 2.34219 -0.80497 -1.92486 1.21117 0.00058 -3.12769 -3.13521 0.01971 -0.00686 3.13608 3.12921 -0.01103 0.29864 2.36835 -1.84950 -2.85579 -0.78608 1.27925 3.13055 -0.01568 0.00176 3.13872 3.14130 0.00182 -0.00167 -3.14115 3.13967 -0.00054 0.00277 -3.13743 0.00538 -3.13759 -3.13835 0.00187 3.13918 -0.00194 -0.00027 -3.14139 -0.00282 3.13797 3.14013 -0.00226 -3.14134 0.00057 0.00104 -3.14024 3.14054 -0.00100 -0.00152 3.14013 -3.14093 0.00033 0.00061 -3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000027 0.007550 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.432059e-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 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 16 17 18 18 19 20 21 21 21 7 11 7 30 12 13 17 32 19 21 8 16 9 22 23 10 12 11 13 24 25 14 15 15 18 17 26 27 28 20 19 29 20 31 33 34 35 1.4772 1.4681 1.4676 0.9924 1.2735 1.3054 1.3705 1.041 1.3903 1.4698 1.5384 1.5288 1.5112 1.104 1.1064 1.3766 1.4946 1.5105 1.479 1.1019 1.1099 1.4989 1.4531 1.4302 1.3986 1.4353 1.1025 1.105 1.1033 1.4183 1.4287 1.0932 1.4101 1.0921 1.1063 1.1063 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-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 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 7 7 17 19 1 1 1 2 2 8 7 7 7 9 9 22 8 8 10 9 9 11 1 1 1 10 10 24 3 3 9 4 4 10 12 12 15 13 13 14 7 7 7 26 26 27 5 5 15 14 14 19 6 6 18 17 17 19 6 6 6 33 33 34 1 2 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 11 30 32 21 2 8 16 8 16 16 9 22 23 22 23 23 10 12 12 11 13 13 10 24 25 24 25 25 9 14 14 10 15 15 15 18 18 14 17 17 26 27 28 27 28 28 15 20 20 19 29 29 18 20 20 19 31 31 33 34 35 34 35 35 113.3929 108.3565 106.9087 118.0673 109.7292 111.1876 104.8833 105.3911 111.9326 113.792 113.0488 109.5222 109.5344 109.3972 109.1059 105.9876 121.9487 116.8566 121.1939 121.4281 121.1732 117.3943 112.9978 105.8393 110.3088 110.8209 109.1228 107.5884 120.2464 121.8527 117.9009 119.7113 121.0252 119.263 119.4891 119.9313 120.5794 120.9714 119.9496 119.0789 110.5243 110.2282 110.0775 107.8215 109.1461 108.9932 120.8702 118.6527 120.4771 119.5743 120.3749 120.0509 114.4536 124.3259 121.2205 119.0697 117.9958 122.9345 110.9481 110.9528 104.9714 109.8974 109.9872 109.9856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 11 7 7 7 30 30 30 32 32 21 21 19 19 19 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 8 8 8 7 7 22 22 23 23 8 8 12 12 8 8 10 10 9 9 9 13 13 13 9 9 11 11 3 3 9 9 4 4 10 10 12 12 18 18 12 12 15 15 13 13 14 14 5 5 15 15 14 14 29 29 6 6 18 1 1 1 1 1 1 2 2 2 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 7 7 7 11 11 11 7 7 7 17 17 19 19 21 21 21 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 20 20 20 2 8 16 10 24 25 1 8 16 15 20 18 20 33 34 35 9 22 23 9 22 23 9 22 23 26 27 28 26 27 28 26 27 28 10 12 10 12 10 12 11 13 11 13 3 14 3 14 1 24 25 1 24 25 4 15 4 15 15 18 15 18 14 17 14 17 13 17 13 17 19 29 19 29 5 20 5 20 19 31 19 31 6 20 6 20 17 31 17 -56.1922 60.0018 -176.583 -47.3168 -168.7694 75.1318 -63.9069 176.2936 52.1054 0.0541 -179.9057 -179.9967 0.0008 61.1851 -61.2822 179.9513 -40.6315 -162.8938 81.2655 78.1991 -44.0632 -159.9039 -158.7928 78.9449 -36.8958 -58.6285 60.4643 -179.2724 -177.5467 -58.4539 61.8094 63.0987 -177.8085 -57.5452 11.9946 -168.3209 134.3268 -45.9887 -110.1427 69.5419 0.0198 -179.2036 -179.6512 1.1254 -0.3745 179.6802 179.3125 -0.6328 17.0026 135.5981 -106.1061 -163.7458 -45.1502 73.1456 179.3669 -0.8927 0.1132 179.8536 179.9637 0.0849 -0.0919 -179.9707 179.8934 -0.029 0.1565 -179.7658 0.3056 -179.7714 -179.8164 0.1066 179.8629 -0.1103 -0.0145 -179.9877 -0.1652 179.7938 179.911 -0.13 -179.9797 0.0363 0.0604 -179.9236 179.9402 -0.0574 -0.0865 179.9159 -179.9633 0.0199 0.034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.15689999999984 AuxInfo=1/0/N:16,21,18,20,8,11,19,14,9,10,17,15,12,13,7,5,3,4,2,6,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35OOO1O1OOCCC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s3s9;s4s10;s12;s13s14;s7;s5s15;s14;s6s18;s17s19;s6;s8;s8;s11;s11;s16;s16;s16;s18;s2;s20;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.380044 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13231 0.85939 0.93937 0.90534 1.14299 1.06225 1.24370 0.32657 0.21341 0.41381 1.13228 0.85947 0.94247 0.90028 1.11570 1.32029 1.03349 0.31839 0.51300 0.28637 1.13246 0.85919 0.97442 0.85042 1.35839 1.08595 0.94938 0.41837 0.18951 0.33604 1.13238 0.85931 0.96068 0.86576 1.33420 1.08499 1.00495 0.44893 0.19069 0.37421 1.13219 0.85953 0.94378 0.87645 1.21334 1.01805 1.26577 0.35352 0.22943 0.50486 1.13223 0.85944 0.94183 0.88160 0.97294 1.19825 1.29741 0.11272 0.36252 0.46290 1.17452 0.81393 0.76124 0.40796 0.95029 0.79150 0.72377 0.10282 0.05758 -0.00375 1.17417 0.81410 0.72483 0.63711 0.85655 0.91513 0.94590 0.05392 0.14925 0.23065 1.17437 0.81362 0.75477 0.44373 0.91027 0.94071 0.74703 -0.01991 -0.16727 0.20186 1.17433 0.81358 0.75329 0.46448 0.90645 0.94580 0.75862 -0.03367 -0.12231 0.20137 1.17426 0.81409 0.74306 0.61678 0.77679 0.89120 0.97795 0.09893 0.11359 0.20852 1.17446 0.81357 0.78734 0.35111 0.94994 0.87869 0.70434 0.23188 0.10846 0.17677 1.17446 0.81359 0.78564 0.32936 0.95287 0.87012 0.70826 0.11878 0.09815 0.16906 1.17428 0.81365 0.75370 0.45484 0.92479 0.93189 0.78285 -0.09770 -0.27413 0.22393 1.17413 0.81376 0.73988 0.45120 0.90494 0.92780 0.85720 0.03156 -0.19022 0.26161 1.17418 0.81423 0.72627 0.69843 0.87772 0.92428 0.93961 0.16535 0.18416 0.26763 1.17439 0.81373 0.77475 0.30323 0.97795 0.79899 0.78106 0.00845 0.04281 0.17327 1.17426 0.81394 0.74619 0.58366 0.90644 0.97339 0.77651 0.15067 0.23695 0.21093 1.17439 0.81391 0.77969 0.25960 0.84573 0.92066 0.80049 -0.10759 -0.11223 0.19328 1.17420 0.81398 0.74319 0.55878 0.94191 0.91996 0.82323 0.16875 0.14084 0.28189 1.17427 0.81429 0.74921 0.68443 0.77267 0.92135 0.97677 0.10633 0.18423 0.18091 0.50762 0.22599 0.51063 0.23664 0.51307 0.22769 0.51276 0.24210 0.51136 0.24599 0.51271 0.25976 0.51060 0.25330 0.50858 0.18279 0.49472 0.14983 0.51286 0.19973 0.46868 0.13776 0.51558 0.25251 0.51555 0.25226 0.51536 0.22658 0.4268 -0.0728 0.1572 0.4607 -82.0134 -135.4631 -121.7887 -2.5618 -2.8732 -1.1677 31.0750 -22.3747 -8.7003 -2.5618 -2.8732 -1.1677 79.9154 -12.8742 -3.1978 -20.6850 30.5437 36.8528 -0.9275 -3.1909 0.3061 9.5413 -5557.2392 -1752.9137 -256.0134 -28.3560 -182.4805 53.4378 17.8878 -8.4088 -4.4106 -1555.3682 -1231.0922 -309.1859 -34.6374 -4.4861 10.8264 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 0 276.15689999999984 AuxInfo=1/0/N:16,21,18,20,8,11,19,14,9,10,17,15,12,13,7,5,3,4,2,6,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35OOO1O1OOCCC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s3s9;s4s10;s12;s13s14;s7;s5s15;s14;s6s18;s17s19;s6;s8;s8;s11;s11;s16;s16;s16;s18;s2;s20;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408279 0.000000 5.051335 4.769342 0.000000 4.255180 5.212350 5.494825 0.000000 6.606991 7.292041 6.114230 2.544438 0.000000 8.866396 8.907771 5.073235 6.455758 4.873170 0.000000 1.477243 1.467594 4.340628 5.068365 7.196616 8.722559 0.000000 2.488345 2.391472 2.829748 4.935289 6.653832 7.438612 1.538450 0.000000 2.832074 3.078863 2.402815 3.660747 5.164519 6.198853 2.543809 1.511186 0.000000 2.483894 3.263028 3.647662 2.409472 4.343392 6.505712 2.865337 2.525922 1.376588 0.000000 1.468063 2.860645 4.921631 2.828672 5.243655 7.986879 2.461613 2.963895 2.518976 1.510542 0.000000 4.315718 4.312223 1.273537 4.221663 4.970883 4.877681 3.905927 2.560942 1.494648 2.502057 3.902037 0.000000 3.821153 4.567040 4.189785 1.305417 2.865170 5.670543 4.336052 3.891674 2.488043 1.479039 2.554449 2.916447 0.000000 5.214125 5.384461 2.425576 3.699935 3.730472 3.663480 5.099607 3.928267 2.564642 2.912785 4.421845 1.498906 2.509178 0.000000 4.998785 5.464172 3.698555 2.402280 2.440723 4.217672 5.244878 4.413541 2.903350 2.529851 3.889134 2.530381 1.453090 1.430222 0.000000 2.383210 2.483388 5.304577 6.469160 8.643940 9.993316 1.528816 2.569394 3.881071 4.304214 3.740225 5.120210 5.779645 6.426718 6.672251 0.000000 6.282852 6.786854 4.893335 2.845244 1.370503 3.743593 6.637860 5.848858 4.338510 3.845562 5.055165 3.842029 2.500832 2.470052 1.435338 8.076584 0.000000 6.576728 6.615013 2.871830 4.858631 4.210217 2.370391 6.362675 5.069521 3.847602 4.311318 5.820477 2.508989 3.788418 1.398648 2.457043 7.623423 2.839799 0.000000 7.583196 7.730616 4.299271 5.075163 3.681114 1.390321 7.538942 6.347387 5.007558 5.178610 6.639954 3.819904 4.284444 2.443345 2.831414 8.865797 2.437888 1.428714 0.000000 7.470703 7.815925 5.137648 4.262963 2.398734 2.476355 7.667854 6.684057 5.216367 5.007088 6.333897 4.348830 3.801627 2.849930 2.477252 9.074280 1.418296 2.473464 1.410081 0.000000 10.017319 10.135018 6.515632 7.138918 5.129101 1.469762 9.988757 8.772664 7.458077 7.592358 9.021744 6.222195 6.567749 4.893474 5.143486 11.306119 4.297346 3.727365 2.452774 2.880045 0.000000 3.417493 2.498906 2.618451 5.661428 7.189957 7.454889 2.172722 1.103978 2.147229 3.307743 3.849023 2.729647 4.553587 4.167992 4.870575 2.975319 6.279622 5.134490 6.477652 6.972121 8.837563 0.000000 2.917721 3.337793 2.923033 5.518041 7.145903 7.639191 2.174677 1.106391 2.145298 3.172935 3.599037 2.896825 4.463584 4.283036 4.882220 2.662233 6.293014 5.311243 6.621209 7.047154 8.999118 1.765136 0.000000 2.062159 3.898854 5.671325 2.621680 5.099765 8.310911 3.365880 3.864139 3.321710 2.163157 1.101921 4.589665 2.747375 4.898287 4.148773 4.442410 5.130661 6.270795 6.942116 6.473025 9.242388 4.835139 4.303985 0.000000 2.125616 2.677006 5.476495 2.974979 5.390453 8.362343 2.854853 3.551511 3.143423 2.147594 1.109929 4.456545 2.924373 4.889549 4.264497 4.145613 5.324169 6.263363 7.011399 6.627218 9.344969 4.228072 4.376925 1.784749 0.000000 2.614506 3.434697 5.419732 6.659579 8.788944 10.068539 2.175937 2.857226 4.096669 4.531621 4.021603 5.267607 5.966845 6.557549 6.822940 1.102504 8.211830 7.723320 8.961224 9.185701 11.379404 3.446507 2.528143 4.528992 4.655612 0.000000 2.626662 2.738301 6.315104 6.816059 9.141786 10.875984 2.174040 3.518829 4.691467 4.868683 3.993622 6.029170 6.305080 7.255671 7.345370 1.104980 8.708670 8.510473 9.697722 9.796060 12.148895 3.923316 3.721157 4.594219 4.213873 1.783869 0.000000 3.361679 2.761314 5.257877 7.227111 9.269798 10.164313 2.170834 2.807416 4.275634 4.947956 4.600226 5.315004 6.419530 6.723762 7.158541 1.103265 8.586637 7.810532 9.126176 9.477112 11.531545 2.802854 2.871670 5.407092 4.925765 1.797383 1.797691 0.000000 7.014303 6.882002 2.565717 5.826999 5.303256 2.571588 6.603031 5.184649 4.203958 4.946270 6.444933 2.722678 4.673931 2.167385 3.450419 7.740357 3.932909 1.093189 2.191014 3.458275 4.039585 5.077787 5.318441 6.984399 6.919304 7.822451 8.699155 7.787455 0.000000 2.619454 0.992372 5.754978 5.655524 7.879260 9.820351 2.013941 3.265694 3.966324 3.940076 3.186955 5.265389 5.199902 6.281778 6.231477 2.604884 7.505535 7.544288 8.612793 8.607419 11.011883 3.428456 4.108075 4.096420 2.818439 3.615101 2.435810 2.964334 7.852102 0.000000 8.414418 8.801994 6.215636 4.891416 2.599061 2.797460 8.686855 7.751486 6.270499 5.961812 7.212219 5.440455 4.657855 3.941629 3.451958 10.107312 2.158367 3.479178 2.203556 1.092144 2.606069 8.052099 8.117407 7.261501 7.454669 10.214109 10.797110 10.538225 4.382164 9.559326 0.000000 5.804765 6.614769 6.075299 1.596728 1.041014 5.674064 6.518673 6.162633 4.736163 3.711118 4.399271 4.846576 2.271207 3.844029 2.421272 7.950262 1.947280 4.629873 4.385160 3.249409 6.076285 6.785885 6.696632 4.177327 4.508527 8.112240 8.364339 8.646555 5.705817 7.121965 3.607428 0.000000 10.071892 10.443764 6.903933 7.020585 4.893845 2.132284 10.187518 9.012837 7.653133 7.670860 9.049740 6.505910 6.564175 5.126716 5.197312 11.492659 4.221686 4.097902 2.774563 2.866264 1.106262 9.204606 9.173520 9.141366 9.440590 11.485041 12.317924 11.804588 4.536534 11.296940 2.398298 5.865983 0.000000 10.146199 10.137135 6.903254 7.024973 4.895538 2.132333 10.135472 9.011192 7.653716 7.675562 9.055711 6.506047 6.567634 5.127958 5.199448 11.521412 4.223408 4.098432 2.775306 2.867632 1.106250 9.053160 9.362480 9.290924 9.252215 11.684963 12.305474 11.760285 4.536137 10.974389 2.399712 5.868327 1.811247 0.000000 10.888900 10.923031 7.046330 8.190607 6.226514 2.049937 10.770880 9.484444 8.246388 8.500005 9.959414 6.923945 7.556250 5.701097 6.113656 12.041152 5.359658 4.419255 3.321791 3.949031 1.098890 9.470489 9.660720 10.221406 10.300052 12.101829 12.925745 12.195928 4.489192 11.827525 3.699957 7.166764 1.806218 1.806191 0.000000 0.6896566 0.1712589 0.1416672 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= 228 229 229 229 229 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 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= 11935 NPrTT= 61908 LenC2= 10195 LenP2D= 32930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.53D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 229 229 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1029.69310412527 -1029.81432705717 -0.121222931897 -1029.93023446290 -0.115907405733 -1028.30034046075 1.629894002147 -1029.77140457334 -1.471064112590 -1029.94326511374 -0.171860540396 -1030.01734153201 -0.074076418269 -1030.05279844157 -0.035456909560 -1030.05359366162 -0.000795220050 -1030.05406422368 -0.000470562064 -1030.05409812920 -0.000033905512 -1030.05410266793 -0.000004538734 -1030.05402459804 0.000078069889 -1030.05402476871 -0.000000170668 -1030.05402478364 -0.000000014931 -1030.05402505764 -0.000000273999 -1030.05402510515 -0.000000047513 -1030.05402510711 -0.000000001960 -1030.05402510712 -0.000000000011 -1030.05402510720 -0.000000000075 -1030.05402510721 -0.000000000009 -1030.05402511 21 1.026851142186e+03 -5.780959629715e+03 2.038623505743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67935115e-01 -2.86409228e-02 6.18625732e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018268053 -0.008002049 -0.013907762 0.021615628 -0.001236617 0.014752205 -0.007715959 0.066436374 -0.002297076 -0.004597590 -0.089095878 0.001507333 0.037974052 0.001584838 0.001575124 -0.001828178 0.030574654 -0.000824651 -0.008679259 0.032953963 -0.014930841 0.006008465 -0.002897154 0.008046779 -0.005486052 0.025971468 0.002672426 0.003650781 -0.030314004 0.000347375 0.009611445 -0.007722975 0.000970080 -0.000084370 -0.047906459 0.001379352 0.003829368 0.082434316 -0.001270263 0.015169494 0.012990873 0.000146663 -0.026741118 -0.015680979 -0.001013868 -0.003289347 -0.004786718 -0.006756294 0.008011835 -0.006898914 0.000511722 -0.009849106 0.017594873 -0.000867818 0.003840529 -0.018641638 0.000697642 0.005172273 -0.014360056 0.000614592 0.022861584 0.003499228 0.000904840 0.001269438 0.004531811 0.000535552 -0.004625212 0.003884442 -0.003356361 0.000527807 -0.004218648 -0.002815408 0.002509095 -0.004990661 0.008320459 0.000161377 0.001202803 -0.004506321 -0.004923147 -0.005999872 0.001142091 0.002897180 0.005245519 0.002054324 -0.002939414 0.004402797 -0.000232624 -0.014144318 -0.006363927 0.007139092 0.002955682 -0.001702693 0.000131488 -0.034408072 -0.013032924 -0.000878237 -0.000351972 -0.007993634 -0.003444653 -0.000634237 -0.007818566 0.003772287 0.000499374 0.006356404 -0.000119250 0.089095878 0.017939684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.08141768876 -1030.08143264627 -0.000014957501 -1030.08143052732 0.000002118945 -1030.08143292344 -0.000002396120 -1030.08143305534 -0.000000131903 -1030.08143306897 -0.000000013626 -1030.08143307426 -0.000000005293 -1030.08143307458 -0.000000000321 -1030.08143307470 -0.000000000116 -1030.08143307473 -0.000000000030 -1030.08143307 10 1.025392133924e+03 -5.734498973976e+03 2.016347275673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821245 -18.792532 -18.778846 -18.776263 -18.775223 -18.769736 -10.016645 -10.007697 -10.004241 -9.998972 -9.998767 -9.969340 -9.957169 -9.947933 -9.946728 -9.945101 -9.934809 -9.929386 -9.928840 -9.914791 -9.899095 -0.998311 -0.989968 -0.978068 -0.961528 -0.954990 -0.916965 -0.811315 -0.777652 -0.730541 -0.721544 -0.709164 -0.672006 -0.658995 -0.639426 -0.610629 -0.582102 -0.579679 -0.548673 -0.528196 -0.500821 -0.496380 -0.482041 -0.461975 -0.460180 -0.450123 -0.436220 -0.434587 -0.422396 -0.407895 -0.402918 -0.401529 -0.393457 -0.391312 -0.384724 -0.384005 -0.370367 -0.365039 -0.359728 -0.356730 -0.352143 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1.658891 1.795121 1.410688 1.701135 1.684893 1.497056 1.630969 1.599685 1.266342 1.326947 1.365930 1.381982 1.551044 1.584132 1.324578 1.433209 1.881373 1.298683 1.603188 1.715453 1.506207 1.599892 1.487715 1.515987 1.629235 1.675738 1.918649 2.201130 2.174205 1.768032 2.187334 1.762572 2.167357 2.447674 1.771866 2.324181 2.358489 1.792498 1.937669 1.835130 1.629333 1.964979 1.983411 1.779751 1.540836 2.218130 1.207501 1.956379 1.522927 1.612514 1.216145 1.792452 1.656058 2.116893 1.798805 1.893420 1.584893 1.180293 1.546714 1.486127 1.602603 1.641347 1.853438 1.457888 1.644199 1.608773 1.573754 1.805422 1.841346 1.163496 1.681133 1.808284 1.761085 1.337032 1.380190 1.601355 1.992815 2.140867 1.607239 1.870469 1.433735 1.628379 1.469418 2.582293 1.682275 2.015998 1.865906 1.868239 1.861375 1.829951 1.994995 1.429128 2.359572 1.614062 1.576615 2.138780 2.067481 2.040396 2.216913 2.295301 1.572103 1.865356 2.171330 1.738134 2.147764 2.584800 1.881141 2.542778 1.854707 2.613144 1.889296 2.442992 1.879638 1.727608 2.084915 2.503015 2.217585 1.900280 3.274393 2.463216 2.451350 2.632462 2.823367 2.341899 2.410175 2.601721 2.585063 2.525315 2.567854 2.639403 2.642772 2.477591 2.627766 2.629439 2.529719 2.702013 2.719443 2.909524 2.773591 2.572018 2.889597 2.675686 2.676905 2.901651 2.661471 2.708796 2.599806 2.836310 2.742271 2.505652 2.797959 2.800675 2.817199 2.699262 2.800832 2.738434 2.864013 2.830848 2.827616 2.884859 2.879281 2.862600 2.910132 2.998440 3.012724 3.125479 3.012266 3.077325 2.981643 2.809846 2.906237 2.955082 3.044320 5.171109 5.118925 5.235364 5.241858 5.302011 5.206661 57.414754 57.412477 57.409646 57.391920 57.406178 57.412165 57.410372 57.401924 57.386719 57.399251 57.389752 57.396990 57.399656 57.393528 57.388044 105.846544 105.844155 105.844931 105.843085 105.840881 105.845532 1.025392133924D+03 PT4125.600S Sun Jul 2 07:56:59 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 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.239135 -0.421741 -0.154134 -0.256097 -0.396927 -0.221823 0.220136 -0.501598 0.200827 0.138058 -0.415160 -0.176562 -0.020301 0.311908 0.028158 -0.771864 0.151368 -0.572955 0.432062 -0.566737 -0.564465 0.266390 0.252725 0.259245 0.245142 0.242645 0.227525 0.236101 0.308622 0.355445 0.287404 0.393563 0.231911 0.232197 0.258063 0.00000 -18.76974 -10.01664 -10.00770 -10.00424 -9.99897 -9.99877 -9.96934 -9.95717 -9.94793 -9.94673 -9.94510 -9.93481 -9.92939 -9.92884 -9.91479 -9.89910 -0.99831 -0.98997 -0.97807 -0.96153 -0.95499 -0.91697 -0.81132 -0.77765 -0.73054 -0.72154 -0.70916 -0.67201 -0.65899 -0.63943 -0.61063 -0.58210 -0.57968 -0.54867 -0.52820 -0.50082 -0.49638 -0.48204 -0.46198 -0.46018 -0.45012 -0.43622 -0.43459 -0.42240 -0.40789 -0.40292 -0.40153 -0.39346 -0.39131 -0.38472 -0.38401 -0.37037 -0.36504 -0.35973 -0.35673 -0.35214 -0.34284 -0.33402 -0.33267 -0.32344 -0.31635 -0.30845 -0.28375 -0.27542 -0.25589 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183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82124 -18.79253 -18.77885 -18.77626 -18.77522 -18.76974 -10.01664 -10.00770 -10.00424 -9.99897 -9.99877 -9.96934 -9.95717 -9.94793 -9.94673 -9.94510 -9.93481 -9.92939 -9.92884 -9.91479 -9.89910 -0.99831 -0.98997 -0.97807 -0.96153 -0.95499 -0.91697 -0.81132 -0.77765 -0.73054 -0.72154 -0.70916 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6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85929 0.94577 0.92012 1.13466 1.03297 1.23871 0.34111 0.22905 0.42507 1.13237 0.85940 0.94625 0.91815 1.15582 1.25586 1.02495 0.37230 0.46911 0.30396 1.13255 0.85912 0.97817 0.87015 1.35372 1.05440 0.94758 0.42220 0.21047 0.34820 1.13249 0.85923 0.96249 0.90160 1.31147 1.03362 1.02870 0.46135 0.22349 0.40484 1.13230 0.85942 0.94855 0.89892 1.20041 1.01535 1.23810 0.36252 0.24309 0.49572 1.13234 0.85933 0.94803 0.90043 0.96108 1.17442 1.29136 0.13746 0.37157 0.47041 1.17465 0.81386 0.76287 0.43587 0.94313 0.77273 0.70687 0.10149 0.04382 0.00750 1.17418 0.81410 0.72368 0.65116 0.85156 0.91121 0.94784 0.05530 0.14583 0.23099 1.17442 0.81368 0.75485 0.46578 0.90326 0.92560 0.74048 -0.03686 -0.16770 0.20963 1.17438 0.81363 0.75425 0.47521 0.90437 0.93242 0.75044 -0.05088 -0.10628 0.20615 1.17433 0.81409 0.74126 0.63890 0.76825 0.88365 0.96489 0.10400 0.12203 0.20722 1.17455 0.81362 0.78364 0.40590 0.93517 0.86132 0.69241 0.27406 0.08801 0.18904 1.17452 0.81364 0.78066 0.37191 0.94906 0.84471 0.70748 0.09660 0.06797 0.18756 1.17434 0.81370 0.75132 0.48213 0.91795 0.91615 0.77686 -0.08546 -0.32601 0.22528 1.17416 0.81383 0.73707 0.47979 0.89670 0.91183 0.85791 -0.00951 -0.16919 0.26863 1.17420 0.81426 0.72585 0.70140 0.87506 0.92360 0.93096 0.16340 0.19332 0.23780 1.17447 0.81377 0.77484 0.34234 0.96062 0.79798 0.76271 -0.01927 0.03138 0.17849 1.17431 0.81394 0.74815 0.60830 0.89995 0.96911 0.76170 0.15390 0.22374 0.20920 1.17449 0.81393 0.77892 0.31916 0.82860 0.90834 0.78603 -0.09026 -0.10717 0.20179 1.17424 0.81405 0.74124 0.56891 0.93216 0.90483 0.82366 0.16554 0.11334 0.28216 1.17435 0.81430 0.74977 0.69353 0.72929 0.93605 0.97024 0.08849 0.19322 0.18466 0.50284 0.22244 0.50631 0.24360 0.50863 0.22826 0.50678 0.25561 0.50762 0.25414 0.50832 0.26605 0.50725 0.26322 0.50478 0.18367 0.48561 0.16436 0.50875 0.21382 0.43486 0.17530 0.51075 0.25779 0.51073 0.25758 0.51201 0.23419 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.259164 -0.438178 -0.176550 -0.319280 -0.394388 -0.246439 0.237198 -0.505853 0.216869 0.146313 -0.418626 -0.217720 0.005887 0.353745 0.038782 -0.739845 0.182672 -0.562322 0.386183 -0.520117 -0.533903 0.274722 0.250087 0.263107 0.237607 0.238239 0.225630 0.229523 0.311555 0.350032 0.277431 0.389842 0.231466 0.231697 0.253798 0.00000 5.03678281e-01 7.98440492e-02 3.00936472e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2802 0.2029 0.0765 1.2985 -79.5906 -137.7068 -123.0587 0.7372 -2.0843 -2.7343 33.8614 -24.2548 -9.6066 0.7372 -2.0843 -2.7343 122.2372 0.1605 -6.4303 -20.7069 28.7750 27.2350 1.4834 -3.8871 -0.9925 15.2024 -5579.7560 -1877.6201 -259.2636 74.0595 -142.4313 78.4202 12.3544 -0.8446 -10.7463 -1567.1373 -1273.6796 -324.7001 -63.7064 -2.0643 23.0920 0 -1030.0814331 7.576E-9 4.937E-5 25.1751356,-18.0328362,-7.1422993,0.5480703,-1.5496357,-2.0328618 C01 [X(C15H14O6)] 0.5036783 0.079844 0.0300936 @ 0.000005503 -0.000007765 -0.000061314 -0.000023883 -0.000062596 0.000104972 0.000009647 0.000034963 -0.000022400 0.000022950 -0.000095050 0.000003008 -0.000138958 -0.000048980 0.000001750 -0.000049636 0.000052132 -0.000002677 0.000014741 0.000075621 -0.000090207 -0.000034503 -0.000063873 0.000013648 0.000025188 0.000062088 -0.000030009 -0.000021762 -0.000034173 -0.000008696 0.000061359 -0.000059424 0.000046583 -0.000041371 -0.000158613 0.000062891 -0.000002413 0.000140677 0.000003321 -0.000016947 0.000095473 -0.000021797 0.000116232 -0.000111006 0.000000072 0.000021298 -0.000003510 0.000084378 -0.000053599 0.000069126 0.000003103 0.000013675 -0.000026434 -0.000001991 -0.000043985 -0.000006677 0.000001031 -0.000017991 0.000034370 -0.000002277 0.000084828 -0.000120097 0.000005536 -0.000006339 0.000003525 -0.000000911 0.000005541 -0.000004405 0.000011478 -0.000007732 0.000020239 0.000012448 -0.000012584 0.000035137 -0.000021162 -0.000011939 0.000000222 -0.000012669 0.000005610 0.000003487 -0.000013214 -0.000010953 -0.000020884 -0.000028934 0.000010318 -0.000008221 0.000001427 0.000024684 0.000049796 -0.000029800 -0.000011192 -0.000011525 0.000000782 0.000123678 0.000080332 -0.000008721 -0.000014334 0.000039076 0.000007152 -0.000013855 0.000038982 -0.000007545 -0.000011277 0.000007986 0.000000744 276.15689999999984 AuxInfo=1/0/N:16,21,18,20,8,11,19,14,9,10,17,15,12,13,7,5,3,4,2,6,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35OOO1O1OOCCC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s3s9;s4s10;s12;s13s14;s7;s5s15;s14;s6s18;s17s19;s6;s8;s8;s11;s11;s16;s16;s16;s18;s2;s20;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000125572 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:16,21,18,20,8,11,19,14,9,10,17,15,12,13,7,5,3,4,2,6,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35OOO1O1OOCCC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s3s9;s4s10;s12;s13s14;s7;s5s15;s14;s6s18;s17s19;s6;s8;s8;s11;s11;s16;s16;s16;s18;s2;s20;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1600.inp" -scrdir="/scratch/" chk=000125572-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125572 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000168 0.000050 0.008441 0.002212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.877875e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1662.6781134756 238 560 238 76 76 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 0 276.15689999999984 AuxInfo=1/0/N:16,21,18,20,8,11,19,14,9,10,17,15,12,13,7,5,3,4,2,6,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35OOO1O1OOCCC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s3s9;s4s10;s12;s13s14;s7;s5s15;s14;s6s18;s17s19;s6;s8;s8;s11;s11;s16;s16;s16;s18;s2;s20;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408279 0.000000 5.051335 4.769343 0.000000 4.255181 5.212350 5.494826 0.000000 6.606991 7.292041 6.114231 2.544438 0.000000 8.866396 8.907772 5.073236 6.455758 4.873170 0.000000 1.477243 1.467595 4.340628 5.068365 7.196616 8.722559 0.000000 2.488345 2.391472 2.829748 4.935290 6.653833 7.438613 1.538449 0.000000 2.832073 3.078863 2.402816 3.660747 5.164519 6.198853 2.543808 1.511186 0.000000 2.483895 3.263028 3.647662 2.409472 4.343392 6.505712 2.865337 2.525922 1.376587 0.000000 1.468063 2.860645 4.921631 2.828672 5.243656 7.986880 2.461613 2.963894 2.518976 1.510542 0.000000 4.315717 4.312223 1.273537 4.221662 4.970883 4.877681 3.905927 2.560942 1.494648 2.502056 3.902036 0.000000 3.821153 4.567040 4.189785 1.305417 2.865170 5.670543 4.336052 3.891674 2.488042 1.479039 2.554449 2.916446 0.000000 5.214125 5.384461 2.425575 3.699936 3.730472 3.663480 5.099607 3.928268 2.564643 2.912785 4.421845 1.498905 2.509178 0.000000 4.998785 5.464172 3.698555 2.402280 2.440723 4.217673 5.244878 4.413541 2.903350 2.529851 3.889134 2.530381 1.453089 1.430222 0.000000 2.383210 2.483389 5.304578 6.469160 8.643940 9.993316 1.528817 2.569394 3.881071 4.304215 3.740225 5.120210 5.779645 6.426718 6.672251 0.000000 6.282852 6.786854 4.893335 2.845243 1.370503 3.743594 6.637860 5.848859 4.338510 3.845561 5.055165 3.842029 2.500832 2.470052 1.435338 8.076584 0.000000 6.576728 6.615014 2.871830 4.858632 4.210217 2.370391 6.362675 5.069521 3.847603 4.311318 5.820477 2.508989 3.788418 1.398648 2.457044 7.623423 2.839799 0.000000 7.583195 7.730616 4.299271 5.075163 3.681114 1.390321 7.538942 6.347387 5.007558 5.178610 6.639954 3.819904 4.284444 2.443345 2.831414 8.865798 2.437888 1.428714 0.000000 7.470703 7.815925 5.137647 4.262963 2.398734 2.476354 7.667853 6.684058 5.216367 5.007087 6.333897 4.348829 3.801627 2.849930 2.477252 9.074280 1.418296 2.473463 1.410081 0.000000 10.017319 10.135019 6.515632 7.138918 5.129101 1.469761 9.988757 8.772665 7.458077 7.592358 9.021745 6.222196 6.567749 4.893474 5.143487 11.306119 4.297346 3.727365 2.452774 2.880045 0.000000 3.417493 2.498906 2.618451 5.661428 7.189958 7.454890 2.172721 1.103978 2.147230 3.307742 3.849022 2.729647 4.553587 4.167992 4.870575 2.975318 6.279623 5.134491 6.477652 6.972121 8.837563 0.000000 2.917721 3.337793 2.923034 5.518042 7.145903 7.639192 2.174677 1.106391 2.145298 3.172935 3.599036 2.896825 4.463583 4.283036 4.882220 2.662233 6.293014 5.311244 6.621209 7.047154 8.999118 1.765136 0.000000 2.062160 3.898854 5.671325 2.621679 5.099764 8.310910 3.365880 3.864139 3.321710 2.163157 1.101921 4.589664 2.747375 4.898287 4.148773 4.442410 5.130660 6.270795 6.942115 6.473024 9.242387 4.835138 4.303985 0.000000 2.125617 2.677006 5.476495 2.974979 5.390453 8.362343 2.854854 3.551511 3.143423 2.147595 1.109930 4.456545 2.924373 4.889550 4.264496 4.145613 5.324169 6.263364 7.011399 6.627218 9.344969 4.228072 4.376925 1.784749 0.000000 2.614506 3.434697 5.419733 6.659579 8.788944 10.068540 2.175937 2.857225 4.096669 4.531621 4.021602 5.267607 5.966844 6.557550 6.822940 1.102504 8.211830 7.723320 8.961224 9.185701 11.379404 3.446507 2.528143 4.528992 4.655612 0.000000 2.626662 2.738301 6.315105 6.816059 9.141786 10.875985 2.174040 3.518829 4.691466 4.868684 3.993621 6.029170 6.305080 7.255671 7.345369 1.104980 8.708670 8.510473 9.697722 9.796059 12.148895 3.923316 3.721158 4.594219 4.213873 1.783869 0.000000 3.361679 2.761314 5.257877 7.227111 9.269798 10.164313 2.170834 2.807415 4.275634 4.947956 4.600225 5.315004 6.419530 6.723761 7.158541 1.103265 8.586637 7.810532 9.126175 9.477111 11.531545 2.802853 2.871670 5.407092 4.925765 1.797383 1.797691 0.000000 7.014302 6.882002 2.565716 5.826999 5.303257 2.571589 6.603031 5.184649 4.203958 4.946269 6.444933 2.722678 4.673930 2.167385 3.450419 7.740357 3.932909 1.093189 2.191014 3.458275 4.039585 5.077787 5.318441 6.984399 6.919303 7.822451 8.699155 7.787454 0.000000 2.619454 0.992372 5.754979 5.655525 7.879260 9.820351 2.013941 3.265694 3.966324 3.940077 3.186955 5.265388 5.199903 6.281779 6.231477 2.604884 7.505535 7.544288 8.612793 8.607419 11.011884 3.428456 4.108076 4.096420 2.818439 3.615101 2.435809 2.964334 7.852102 0.000000 8.414417 8.801994 6.215636 4.891416 2.599061 2.797461 8.686854 7.751487 6.270499 5.961811 7.212219 5.440455 4.657855 3.941629 3.451958 10.107312 2.158367 3.479178 2.203556 1.092145 2.606070 8.052099 8.117407 7.261500 7.454669 10.214110 10.797110 10.538225 4.382165 9.559327 0.000000 5.804765 6.614768 6.075299 1.596727 1.041014 5.674065 6.518673 6.162634 4.736163 3.711118 4.399271 4.846576 2.271207 3.844029 2.421271 7.950262 1.947280 4.629873 4.385160 3.249409 6.076286 6.785885 6.696632 4.177326 4.508527 8.112240 8.364338 8.646554 5.705817 7.121965 3.607428 0.000000 10.071893 10.443764 6.903933 7.020586 4.893845 2.132284 10.187518 9.012838 7.653134 7.670860 9.049741 6.505911 6.564176 5.126717 5.197313 11.492660 4.221687 4.097902 2.774563 2.866265 1.106261 9.204607 9.173520 9.141366 9.440590 11.485041 12.317924 11.804588 4.536535 11.296940 2.398298 5.865984 0.000000 10.146199 10.137135 6.903254 7.024972 4.895537 2.132333 10.135471 9.011192 7.653716 7.675561 9.055711 6.506047 6.567634 5.127958 5.199448 11.521412 4.223408 4.098432 2.775306 2.867632 1.106250 9.053160 9.362479 9.290923 9.252215 11.684962 12.305474 11.760285 4.536137 10.974389 2.399712 5.868327 1.811246 0.000000 10.888900 10.923032 7.046330 8.190607 6.226514 2.049937 10.770880 9.484444 8.246388 8.500004 9.959414 6.923946 7.556250 5.701097 6.113657 12.041152 5.359658 4.419255 3.321791 3.949031 1.098889 9.470489 9.660721 10.221406 10.300052 12.101829 12.925745 12.195928 4.489192 11.827525 3.699958 7.166764 1.806218 1.806191 0.000000 C15H14O6 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 0 276.15689999999984 AuxInfo=1/0/N:16,21,18,20,8,11,19,14,9,10,17,15,12,13,7,5,3,4,2,6,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35OOO1O1OOCCC3C3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s9;s1s10;s3s9;s4s10;s12;s13s14;s7;s5s15;s14;s6s18;s17s19;s6;s8;s8;s11;s11;s16;s16;s16;s18;s2;s20;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6896565 0.1712589 0.1416672 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= 11935 NPrTT= 61908 LenC2= 10195 LenP2D= 32930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.53D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 229 229 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1029.72933138427 -1029.83801175349 -0.108680369223 -1029.90762809614 -0.069616342649 -1029.36204603055 0.545582065588 -1030.03609754509 -0.674051514543 -1030.07851939369 -0.042421848600 -1030.08080223716 -0.002282843469 -1030.08126521400 -0.000462976839 -1030.08129966756 -0.000034453559 -1030.08133500991 -0.000035342348 -1030.08133915959 -0.000004149677 -1030.08143833869 -0.000099179103 -1030.08143855190 -0.000000213206 -1030.08143839449 0.000000157402 -1030.08143880588 -0.000000411384 -1030.08143882774 -0.000000021859 -1030.08143882797 -0.000000000231 -1030.08143882807 -0.000000000108 -1030.08143882812 -0.000000000044 -1030.08143882811 0.000000000007 -1030.08143883 20 1.025392109552e+03 -5.734498902778e+03 2.016347240922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295817. 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= 28441 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= 1.23D-14 1.00D-09 XBig12= 1.09D+03 2.64D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 4.68D+02 2.63D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.86D+00 1.02D-01. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.76D-03 3.32D-03. 84 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 3.80D-07 4.28D-05. 15 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 3.79D-11 4.83D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 6.81D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.334 6.324 208.796 -3.730 2.290 96.019 547.616 38.284 617.694 -12.222 4.847 160.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2952.700S Sun Jul 2 08:09:30 2017 -18.82124 -18.79253 -18.77885 -18.77627 -18.77522 -18.76974 -10.01664 -10.00770 -10.00424 -9.99897 -9.99877 -9.96934 -9.95717 -9.94793 -9.94673 -9.94510 -9.93481 -9.92939 -9.92884 -9.91479 -9.89909 -0.99831 -0.98997 -0.97807 -0.96153 -0.95499 -0.91697 -0.81132 -0.77765 -0.73054 -0.72154 -0.70916 -0.67201 -0.65899 -0.63943 -0.61063 -0.58210 -0.57968 -0.54867 -0.52820 -0.50082 -0.49638 -0.48204 -0.46198 -0.46018 -0.45012 -0.43622 -0.43459 -0.42240 -0.40789 -0.40292 -0.40153 -0.39346 -0.39131 -0.38472 -0.38401 -0.37037 -0.36504 -0.35973 -0.35673 -0.35214 -0.34284 -0.33402 -0.33267 -0.32344 -0.31635 -0.30845 -0.28375 -0.27542 -0.25589 -0.24982 -0.23630 -0.23219 -0.22607 -0.21845 -0.21579 -0.15145 -0.07646 -0.05394 -0.00977 0.02384 0.02753 0.03793 0.05582 0.07501 0.08241 0.09210 0.09564 0.10929 0.11349 0.11549 0.12114 0.12657 0.13033 0.13654 0.15211 0.15388 0.15847 0.16183 0.16472 0.17206 0.18020 0.18591 0.19660 0.19868 0.20273 0.21173 0.21412 0.21676 0.22244 0.23475 0.24114 0.24864 0.25001 0.25682 0.26798 0.27090 0.27645 0.27856 0.28384 0.29037 0.30597 0.31052 0.31340 0.31740 0.32133 0.32680 0.33422 0.35126 0.35542 0.35979 0.36268 0.36871 0.37495 0.37826 0.38857 0.39573 0.40124 0.40513 0.41621 0.42161 0.42952 0.45151 0.45946 0.46523 0.47046 0.47352 0.48071 0.49455 0.50925 0.52273 0.53220 0.55426 0.55514 0.57008 0.57867 0.59490 0.60155 0.61807 0.63233 0.64854 0.67508 0.70066 0.71815 0.72189 0.74414 0.74818 0.76698 0.77598 0.78769 0.80501 0.81272 0.81903 0.84087 0.85655 0.86520 0.87406 0.88630 0.90580 0.91937 0.92922 0.93327 0.95221 0.97040 0.98967 0.99739 1.01139 1.03446 1.03877 1.04257 1.05443 1.06325 1.07295 1.08203 1.08420 1.10261 1.10570 1.11699 1.13671 1.15321 1.16155 1.17435 1.18042 1.20123 1.24112 1.24590 1.26825 1.29168 1.37300 1.42490 1.46942 1.62634 1.66708 1.70685 1.72885 1.79880 1.81874 22.24091 22.45965 22.48635 22.49375 22.52565 22.57014 22.58230 22.60473 22.62025 22.65454 22.68477 22.70329 22.70974 22.76808 22.79490 41.50643 41.51211 41.52389 41.54953 41.55207 41.56886 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.259164 -0.438179 -0.176549 -0.319281 -0.394391 -0.246433 0.237187 -0.505841 0.216919 0.146226 -0.418612 -0.217698 0.005897 0.353730 0.038754 -0.739843 0.182687 -0.562307 0.386158 -0.520089 -0.533913 0.274721 0.250089 0.263108 0.237606 0.238237 0.225628 0.229522 0.311555 0.350031 0.277434 0.389842 0.231471 0.231702 0.253798 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O C C C C C C C C C C C C C C C -0.259164 -0.088149 -0.176549 -0.319281 -0.004550 -0.246433 0.237187 0.018969 0.216919 0.146226 0.082102 -0.217698 0.005897 0.353730 0.038754 -0.046456 0.182687 -0.250753 0.386158 -0.242654 0.183057 0.00000 -5.02927899e-01 -8.38771900e-02 3.18795132e-02 2.99333759e+02 6.32388054e+00 2.08795527e+02 -3.73001494e+00 2.29011639e+00 9.60188826e+01 -0.5603 0.0004 0.0004 0.0007 5.9762 7.8626 31.0009 57.7414 76.9894 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 30.9322 57.7003 76.9851 94.1277 121.1596 133.1838 163.3291 194.5838 205.2000 209.3190 219.4525 243.6226 248.0670 259.9196 264.0817 296.3534 309.5382 331.1866 363.5400 375.5529 398.6178 406.9868 427.8744 440.1869 477.1946 490.5767 510.6952 525.5265 537.8380 569.4859 607.2814 614.3079 628.1550 676.4947 681.8416 713.8745 715.3235 772.8178 795.0480 817.9447 858.1327 862.9800 903.1987 921.5471 935.6089 942.1571 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