Gaussian 09 GINC-KIMIK2027 CBGUSER 000294348 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.1883999999998 0 1 AuxInfo=1/0/N:13,21,18,24,12,19,9,23,25,10,15,8,11,16,22,14,20,17,5,6,7,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1/rA:39OOOOO1OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s10;s10;s1s12;s11;s2s14;s6s7s8;s13s16;s15;s3s19;s15;s4s20;s1s2;s21s22;s3s4;s8;s9;s9;s12;s13;s18;s19;s21;s23;s23;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12114.inp" -scrdir="/scratch/" chk=000294348.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294348 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 18 19 19 20 21 21 22 23 23 24 25 25 14 23 16 23 20 25 22 25 11 17 39 17 9 10 17 26 11 27 28 12 13 15 14 29 18 30 16 19 21 18 31 20 32 22 24 33 24 34 35 36 37 38 1.4199 1.4868 1.4188 1.4874 1.4172 1.4859 1.4086 1.493 1.2693 1.3949 0.9965 1.2341 1.5484 1.5386 1.5219 1.1028 1.5339 1.1098 1.1042 1.4284 1.4152 1.4972 1.394 1.0946 1.4218 1.0939 1.4116 1.4325 1.4231 1.3958 1.0926 1.3918 1.0923 1.4136 1.4144 1.0943 1.3998 1.1011 1.1064 1.0925 1.1032 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 14 16 20 22 17 9 9 9 10 10 17 8 8 8 11 11 27 8 8 12 5 5 9 10 10 14 10 10 18 1 1 12 11 11 19 2 2 14 6 6 7 13 13 16 15 15 20 3 3 19 15 15 24 4 4 20 1 1 1 2 2 34 21 21 22 3 3 3 4 4 37 1 2 3 4 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 23 23 25 25 39 10 17 26 17 26 26 11 27 28 27 28 28 12 13 13 9 15 15 14 29 29 18 30 30 12 16 16 19 21 21 14 18 18 7 8 8 16 31 31 20 32 32 19 22 22 24 33 33 20 24 24 2 34 35 34 35 35 22 36 36 4 37 38 37 38 38 105.1056 105.0427 105.7408 105.7203 109.2859 112.3959 109.9165 108.9056 109.141 108.0158 108.368 112.1489 110.0287 110.0743 107.8106 110.7801 105.7765 119.6761 119.8394 120.4778 120.5261 120.8509 118.6019 117.0518 121.6741 121.2681 121.7142 118.9923 119.2782 127.4507 110.3006 122.2174 121.8492 117.937 120.2113 110.4634 127.8586 121.6514 121.781 111.7215 126.4874 116.8861 121.6166 121.4969 117.0356 122.378 120.585 127.4677 110.3208 122.2115 122.0228 117.4725 120.5047 110.6722 127.4739 121.8537 107.6143 109.0056 109.0317 109.0013 108.9836 113.061 116.6644 121.9697 121.3659 107.5438 109.2246 109.2179 108.7695 108.7677 113.1632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 23 23 14 14 14 23 23 16 16 16 25 25 20 20 20 25 25 22 22 22 39 39 10 10 10 17 17 17 26 26 26 9 9 17 17 26 26 9 9 10 10 26 26 8 8 27 27 28 28 8 8 13 13 8 8 12 12 5 5 9 9 10 10 29 29 10 10 30 30 1 1 12 12 11 11 21 21 11 11 19 19 2 2 14 14 15 15 32 32 3 3 19 19 15 15 33 33 4 4 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 23 23 23 16 16 23 23 23 20 20 25 25 25 22 22 25 25 25 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 17 17 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 12 16 2 34 35 14 18 1 34 35 19 22 4 37 38 20 24 3 37 38 7 8 11 27 28 11 27 28 11 27 28 12 13 12 13 12 13 6 7 6 7 6 7 5 15 5 15 5 15 14 29 14 29 18 30 18 30 19 21 19 21 1 16 1 16 16 31 16 31 2 18 2 18 20 32 20 32 24 33 24 33 13 31 13 31 3 22 3 22 4 24 4 24 22 36 22 36 21 36 21 36 -174.5769 7.4438 -11.8088 -129.8857 106.2613 -7.3434 174.5301 11.766 129.8458 -106.3352 179.7019 -0.3699 0.4783 -117.4023 118.3532 0.1921 -179.957 -0.4131 117.7618 -118.5791 -2.5223 176.3915 76.398 -163.6096 -47.4214 -161.8319 -41.8396 74.3486 -43.2531 76.7392 -167.0726 68.4266 -110.6341 -53.7838 127.1556 -171.4059 9.5335 149.9731 -31.1754 -86.3361 92.5155 31.0638 -150.0847 13.4773 -168.1847 -107.799 70.539 136.9014 -44.7606 -178.7248 2.1572 0.3298 -178.7883 179.0213 0.4537 -0.0317 -178.5993 175.6871 -3.7353 -2.6452 177.9323 -178.1249 -0.3651 0.997 178.7568 -0.239 179.9961 178.3246 -1.4403 -0.0619 178.2005 -178.1657 0.0967 -179.3998 0.1764 0.0098 179.5859 179.6538 -0.3329 0.2215 -179.7652 178.1477 -2.0871 0.2098 179.975 179.7119 -0.2085 0.1276 -179.7927 0.1148 -179.7459 -179.9526 0.1867 -0.2439 179.7965 179.7424 -0.2172 -179.7911 0.1687 0.0446 -179.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 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 39 39 39 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= 15931 NPrTT= 83188 LenC2= 12876 LenP2D= 40340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.82D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00254 0.00318 0.00449 0.00515 0.00697 0.00760 0.00803 0.01198 0.01454 0.01682 0.01689 0.01758 0.01762 0.01809 0.01843 0.01847 0.01864 0.01872 0.01918 0.01928 0.01957 0.01959 0.01999 0.02001 0.02029 0.02032 0.03909 0.04110 0.04373 0.05113 0.05253 0.06399 0.07192 0.07214 0.09252 0.09744 0.09753 0.11432 0.11452 0.11708 0.11709 0.12754 0.15746 0.15996 0.15999 0.16000 0.16000 0.16000 0.16004 0.17538 0.18257 0.21915 0.22436 0.22446 0.22812 0.23508 0.23581 0.23765 0.23851 0.24581 0.24633 0.24897 0.24924 0.24994 0.24999 0.25000 0.25038 0.26461 0.27895 0.28663 0.29092 0.29816 0.31886 0.32152 0.32617 0.32733 0.32980 0.33110 0.33134 0.33226 0.33333 0.33357 0.33374 0.33565 0.34287 0.34325 0.34372 0.34509 0.34525 0.34552 0.38198 0.38585 0.39356 0.39416 0.40524 0.41288 0.41652 0.41867 0.42317 0.42391 0.43042 0.43554 0.43645 0.44784 0.45137 0.46109 0.46267 0.48544 0.69295 0.76508 RFO step: Lambda=-1.19177746D-07. 1 2 3 0.00120970 0.00000104 0.00000000 0.00000075 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 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.68319 2.80960 2.68140 2.81067 2.67814 2.80802 2.66188 2.82130 2.39793 2.64282 1.88251 2.36842 2.92604 2.90724 2.87805 2.08393 2.89890 2.09718 2.08683 2.69949 2.67440 2.82913 2.63436 2.06849 2.68707 2.06712 2.66744 2.70707 2.68928 2.63759 2.06482 2.63011 2.06410 2.67126 2.67294 2.06786 2.64522 2.08071 2.09088 2.06453 2.08466 2.08431 1.83448 1.83337 1.84553 1.84518 1.90759 1.96120 1.91893 1.90053 1.90596 1.88489 1.89079 1.95760 1.92090 1.92119 1.88241 1.93205 1.84603 2.08907 2.09146 2.10251 2.10404 2.10905 2.06975 2.04305 2.12374 2.11630 2.12439 2.07662 2.08191 2.22440 1.92511 2.13313 2.12653 2.05850 2.09812 1.92793 2.23163 2.12316 2.12825 1.94576 2.20901 2.04010 2.12258 2.12050 2.04264 2.13590 2.10463 2.22473 1.92546 2.13299 2.12968 2.05030 2.10321 1.93158 2.22484 2.12676 1.87823 1.90251 1.90295 1.90244 1.90216 1.97325 2.03617 2.12877 2.11825 1.87700 1.90632 1.90622 1.89838 1.89834 1.97508 -3.04701 0.12977 -0.20588 -2.26672 1.85487 -0.12804 3.04621 0.20514 2.26603 -1.85613 3.13735 -0.00507 0.00622 -2.05118 2.06352 0.00208 3.14142 -0.00512 2.05741 -2.06752 -0.04401 3.07907 1.34400 -2.84344 -0.81539 -2.81246 -0.71672 1.31133 -0.74342 1.35232 -2.90281 1.20290 -1.92055 -0.93118 2.22855 -2.98377 0.17596 2.62762 -0.53353 -1.49628 1.62575 0.55259 -2.60856 0.23010 -2.93992 -1.88789 1.22528 2.38341 -0.78661 -3.11825 0.03790 0.00508 -3.12196 3.12319 0.00625 -0.00012 -3.11706 3.06742 -0.06460 -0.04566 3.10551 -3.10848 -0.00590 0.01863 3.12121 -0.00414 3.14124 3.11273 -0.02508 -0.00107 3.11024 -3.10964 0.00167 -3.13158 0.00276 0.00023 3.13456 3.13596 -0.00537 0.00378 -3.13755 3.10907 -0.03630 0.00342 3.14123 3.13702 -0.00366 0.00254 -3.13813 0.00193 -3.13755 -3.14044 0.00326 -0.00418 3.13806 3.13714 -0.00381 -3.13836 0.00259 0.00075 -3.14150 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00000 -0.00005 -0.00002 0.00003 -0.00005 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00006 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 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2.68318 2.80961 2.68139 2.81068 2.67814 2.80802 2.66187 2.82131 2.39793 2.64235 1.88252 2.36840 2.92596 2.90736 2.87778 2.08404 2.89885 2.09712 2.08684 2.69947 2.67438 2.82918 2.63437 2.06849 2.68707 2.06710 2.66743 2.70710 2.68928 2.63759 2.06482 2.63012 2.06408 2.67126 2.67294 2.06785 2.64521 2.08072 2.09087 2.06453 2.08464 2.08433 1.83449 1.83339 1.84554 1.84519 1.90755 1.96118 1.91896 1.90041 1.90603 1.88466 1.89107 1.95762 1.92083 1.92115 1.88246 1.93213 1.84598 2.08889 2.09161 2.10255 2.10398 2.10906 2.06984 2.04305 2.12373 2.11632 2.12436 2.07663 2.08194 2.22441 1.92512 2.13312 2.12660 2.05846 2.09809 1.92793 2.23162 2.12317 2.12833 1.94617 2.20851 2.04011 2.12258 2.12049 2.04265 2.13591 2.10460 2.22474 1.92545 2.13300 2.12970 2.05029 2.10320 1.93159 2.22484 2.12675 1.87822 1.90250 1.90296 1.90244 1.90216 1.97325 2.03617 2.12877 2.11824 1.87699 1.90632 1.90622 1.89840 1.89834 1.97508 -3.04707 0.12969 -0.20574 -2.26658 1.85502 -0.12795 3.04633 0.20499 2.26587 -1.85628 3.13771 -0.00462 0.00553 -2.05188 2.06281 0.00165 3.14106 -0.00443 2.05810 -2.06682 -0.04379 3.07912 1.34530 -2.84212 -0.81419 -2.81107 -0.71531 1.31263 -0.74175 1.35402 -2.90123 1.20341 -1.92055 -0.93075 2.22848 -2.98358 0.17564 2.62984 -0.53149 -1.49402 1.62784 0.55477 -2.60655 0.22930 -2.93896 -1.88865 1.22627 2.38263 -0.78563 -3.11857 0.03751 0.00528 -3.12182 3.12347 0.00667 -0.00035 -3.11715 3.06821 -0.06363 -0.04663 3.10472 -3.10856 -0.00595 0.01860 3.12121 -0.00402 3.14135 3.11270 -0.02511 -0.00107 3.11021 -3.10967 0.00161 -3.13141 0.00285 0.00021 3.13447 3.13583 -0.00551 0.00383 -3.13751 3.10907 -0.03630 0.00345 3.14126 3.13711 -0.00367 0.00271 -3.13807 0.00192 -3.13763 -3.14036 0.00327 -0.00423 3.13805 3.13710 -0.00380 -3.13842 0.00249 0.00077 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000017 0.005111 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.085155e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 18 19 19 20 21 21 22 23 23 24 25 25 14 23 16 23 20 25 22 25 11 17 39 17 9 10 17 26 11 27 28 12 13 15 14 29 18 30 16 19 21 18 31 20 32 22 24 33 24 34 35 36 37 38 1.4199 1.4868 1.4189 1.4873 1.4172 1.4859 1.4086 1.493 1.2689 1.3985 0.9962 1.2533 1.5484 1.5384 1.523 1.1028 1.534 1.1098 1.1043 1.4285 1.4152 1.4971 1.394 1.0946 1.4219 1.0939 1.4115 1.4325 1.4231 1.3958 1.0927 1.3918 1.0923 1.4136 1.4145 1.0943 1.3998 1.1011 1.1064 1.0925 1.1032 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 14 16 20 22 17 9 9 9 10 10 17 8 8 8 11 11 27 8 8 12 5 5 9 10 10 14 10 10 18 1 1 12 11 11 19 2 2 14 6 6 7 13 13 16 15 15 20 3 3 19 15 15 24 4 4 20 1 1 1 2 2 34 21 21 22 3 3 3 4 4 37 1 2 3 4 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 23 23 25 25 39 10 17 26 17 26 26 11 27 28 27 28 28 12 13 13 9 15 15 14 29 29 18 30 30 12 16 16 19 21 21 14 18 18 7 8 8 16 31 31 20 32 32 19 22 22 24 33 33 20 24 24 2 34 35 34 35 35 22 36 36 4 37 38 37 38 38 105.1079 105.0442 105.7413 105.7212 109.2968 112.3683 109.9463 108.8925 109.2034 107.9962 108.3341 112.1623 110.0593 110.0759 107.8542 110.6981 105.7697 119.6948 119.832 120.465 120.5523 120.8395 118.5878 117.0582 121.6816 121.2548 121.7188 118.9816 119.2847 127.4486 110.3006 122.2195 121.8411 117.9432 120.2135 110.4625 127.8628 121.6482 121.9395 111.4838 126.5671 116.8891 121.6149 121.4956 117.0346 122.3778 120.5862 127.4679 110.3206 122.2115 122.0214 117.4737 120.5049 110.6716 127.474 121.8543 107.6145 109.0056 109.0312 109.0016 108.9857 113.0589 116.6639 121.9693 121.3667 107.5441 109.224 109.2184 108.7694 108.767 113.1638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 23 23 14 14 14 23 23 16 16 16 25 25 20 20 20 25 25 22 22 22 39 39 10 10 10 17 17 17 26 26 26 9 9 17 17 26 26 9 9 10 10 26 26 8 8 27 27 28 28 8 8 13 13 8 8 12 12 5 5 9 9 10 10 29 29 10 10 30 30 1 1 12 12 11 11 21 21 11 11 19 19 2 2 14 14 15 15 32 32 3 3 19 19 15 15 33 33 4 4 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 23 23 23 16 16 23 23 23 20 20 25 25 25 22 22 25 25 25 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 17 17 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 12 16 2 34 35 14 18 1 34 35 19 22 4 37 38 20 24 3 37 38 7 8 11 27 28 11 27 28 11 27 28 12 13 12 13 12 13 6 7 6 7 6 7 5 15 5 15 5 15 14 29 14 29 18 30 18 30 19 21 19 21 1 16 1 16 16 31 16 31 2 18 2 18 20 32 20 32 24 33 24 33 13 31 13 31 3 22 3 22 4 24 4 24 22 36 22 36 21 36 21 -174.5809 7.4354 -11.7963 -129.8738 106.2762 -7.3363 174.5347 11.7537 129.8338 -106.3481 179.7572 -0.2904 0.3565 -117.5239 118.231 0.1193 179.9898 -0.2935 117.8809 -118.4599 -2.5218 176.4177 77.0056 -162.9172 -46.7184 -161.1422 -41.065 75.1338 -42.5949 77.4822 -166.3189 68.9212 -110.0394 -53.3527 127.6867 -170.9575 10.0819 150.5516 -30.569 -85.7308 93.1487 31.661 -149.4595 13.184 -168.4447 -108.1681 70.2032 136.5593 -45.0694 -178.6626 2.1712 0.2913 -178.8748 178.9457 0.3581 -0.0068 -178.5944 175.7503 -3.7012 -2.6162 177.9324 -178.1026 -0.338 1.0673 178.8319 -0.237 179.9799 178.3464 -1.4367 -0.0612 178.2037 -178.1691 0.0958 -179.4262 0.158 0.0131 179.5973 179.6771 -0.3076 0.2164 -179.7683 178.1365 -2.0801 0.1958 179.9792 179.7378 -0.2095 0.1457 -179.8016 0.1106 -179.7684 -179.934 0.187 -0.2396 179.7977 179.7446 -0.218 -179.8146 0.1482 0.0427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1883999999998 AuxInfo=1/0/N:13,21,18,24,12,19,9,23,25,10,15,8,11,16,22,14,20,17,5,6,7,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1/rA:39OOOOO1OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s10;s10;s1s12;s11;s2s14;s6s7s8;s13s16;s15;s3s19;s15;s4s20;s1s2;s21s22;s3s4;s8;s9;s9;s12;s13;s18;s19;s21;s23;s23;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400244 0.000000 8.814055 10.017733 0.000000 9.980642 10.709669 2.403012 0.000000 6.603816 6.624199 6.162162 6.434480 0.000000 6.044703 6.755728 8.904101 10.228056 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13242 0.85925 0.95413 0.90994 1.25159 1.03005 1.12307 0.41006 0.23041 0.36719 1.13242 0.85925 0.95425 0.90976 1.25075 1.12505 1.02882 0.42712 0.33573 0.23885 1.13241 0.85925 0.95414 0.90937 1.00595 1.27005 1.13023 0.21062 0.42629 0.36569 1.13242 0.85924 0.95550 0.90850 1.09895 1.28068 1.02464 0.31721 0.44483 0.23051 1.13253 0.85915 0.97377 0.87499 1.24237 1.03636 1.08796 0.40030 0.37841 0.24605 1.13237 0.85935 0.95662 0.88410 1.12236 1.12980 1.19270 0.35212 0.35728 0.41120 1.13250 0.85919 0.97432 0.84737 1.16486 1.16353 1.06334 0.40487 0.40602 0.20828 1.17423 0.81397 0.71896 0.68023 0.85897 0.86669 0.93494 0.05072 0.07571 0.15135 1.17424 0.81407 0.72030 0.70221 0.85834 0.92272 0.90712 0.09913 0.21331 0.16128 1.17439 0.81395 0.75116 0.39889 0.82404 0.84370 0.91233 0.11488 -0.05862 -0.32579 1.17464 0.81372 0.78947 0.36880 0.88061 0.71503 0.85870 0.03816 0.16109 0.06927 1.17428 0.81403 0.74180 0.56966 0.83119 0.87378 0.94256 0.22579 0.13990 0.20584 1.17438 0.81406 0.75142 0.56475 0.80752 0.87079 0.93426 0.18586 0.15859 0.16226 1.17438 0.81390 0.77050 0.32538 0.87773 0.89513 0.79079 0.11997 0.02573 0.00710 1.17435 0.81388 0.75008 0.47533 0.88459 0.82559 0.89752 -0.05174 0.15309 -0.27852 1.17439 0.81394 0.77167 0.33068 0.81638 0.77902 0.96675 0.15348 0.05328 -0.01746 1.17466 0.81379 0.80571 0.27546 0.76630 0.79645 0.86792 0.13434 0.15104 0.09545 1.17433 0.81413 0.74692 0.54161 0.83153 0.88261 0.91970 0.20452 0.10847 0.10925 1.17430 0.81400 0.74419 0.58719 0.88699 0.82129 0.92999 0.10631 0.21749 0.16781 1.17437 0.81387 0.76971 0.32667 0.91112 0.87718 0.77812 -0.01846 0.15247 0.02424 1.17439 0.81404 0.75311 0.56493 0.88911 0.77539 0.93967 0.10627 0.17961 0.16327 1.17441 0.81390 0.77624 0.32568 0.76112 0.83369 0.95937 0.03118 0.17067 -0.01555 1.17462 0.81399 0.77709 0.61925 0.96807 0.82653 0.69756 0.18493 0.08113 0.06101 1.17432 0.81412 0.74667 0.54949 0.90323 0.82861 0.90433 0.07864 0.22367 0.10573 1.17463 0.81398 0.77839 0.62302 0.82050 0.94572 0.72414 0.08061 0.17710 0.06532 0.50643 0.20140 0.50472 0.23836 0.51008 0.22749 0.50872 0.21055 0.51334 0.23074 0.51095 0.23750 0.51164 0.21863 0.50840 0.20833 0.51474 0.24493 0.51439 0.25381 0.51002 0.23165 0.51380 0.24267 0.51383 0.24248 0.47325 0.15002 2.6050 -1.1299 1.3349 3.1376 -120.3276 -132.8845 -147.9005 -2.0503 2.5044 -4.0241 13.3766 0.8197 -14.1963 -2.0503 2.5044 -4.0241 117.1684 -4.7444 -37.1312 -54.1648 -14.9488 74.6080 11.7103 -40.8173 27.1650 6.7242 -9568.2920 -2371.6285 -1521.1673 -268.1480 472.4385 -261.4972 -25.2783 234.0005 70.9689 -1984.0476 -1838.9840 -706.5385 -100.6761 -76.4166 -67.4897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1883999999998 AuxInfo=1/0/N:13,21,18,24,12,19,9,23,25,10,15,8,11,16,22,14,20,17,5,6,7,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1/rA:39OOOOO1OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s10;s10;s1s12;s11;s2s14;s6s7s8;s13s16;s15;s3s19;s15;s4s20;s1s2;s21s22;s3s4;s8;s9;s9;s12;s13;s18;s19;s21;s23;s23;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400222 0.000000 8.836727 10.024235 0.000000 10.015491 10.727072 2.403007 0.000000 6.624016 6.638975 6.161693 6.434104 0.000000 6.030990 6.746965 8.910552 10.231245 4.897491 0.000000 5.467756 6.900590 7.293338 8.992989 5.065688 2.319738 0.000000 5.084372 5.738822 6.918851 8.029689 2.798949 2.415681 2.482886 0.000000 5.593814 6.466691 5.387884 6.561124 2.437710 3.698906 2.904652 1.548394 0.000000 3.769284 4.201381 7.475721 8.475012 3.311467 3.159205 3.315004 1.538447 2.564648 0.000000 6.287465 6.737194 5.070914 5.689267 1.268931 4.835356 4.420123 2.557897 1.534031 3.239040 0.000000 2.523204 3.649576 7.477375 8.700691 4.458609 3.834883 3.344873 2.566093 3.217347 1.428509 4.096147 0.000000 4.185601 3.764268 8.311916 8.974055 3.330417 3.921046 4.628839 2.556541 3.575047 1.415233 3.734748 2.468510 0.000000 1.419885 2.325134 8.310235 9.377358 5.316086 4.950387 4.666994 3.824112 4.474324 2.407438 5.102738 1.394044 2.780283 0.000000 7.012656 7.573332 3.768701 4.192189 2.408167 6.206242 5.424273 3.938625 2.606239 4.508960 1.497112 5.096365 5.015599 5.999289 0.000000 2.323630 1.418938 9.069269 9.830539 5.328478 5.467395 5.675278 4.335675 5.120768 2.797549 5.431157 2.456440 2.401085 1.411546 6.388910 0.000000 5.370540 6.386174 7.595551 9.018618 4.232950 1.398518 1.253316 1.523001 2.515156 2.495540 3.862919 3.004021 3.641580 4.316798 5.112459 5.065924 0.000000 3.646841 2.528366 9.098863 9.663595 4.477189 5.064293 5.696527 3.878922 4.790815 2.478062 4.874023 2.887169 1.421935 2.451139 5.978385 1.395750 4.829917 0.000000 7.177648 8.135656 2.518997 3.642031 3.707011 6.641500 5.367912 4.513170 2.990301 5.136603 2.560532 5.408588 5.918882 6.364599 1.432518 7.010890 5.390004 6.843551 0.000000 8.182757 9.125947 1.417211 2.321239 4.815906 8.027899 6.681160 5.897953 4.381241 6.447572 3.802420 6.640872 7.155178 7.484031 2.408662 8.101301 6.770054 7.979487 1.391795 0.000000 7.907218 8.139656 4.183543 3.746282 2.820475 7.326508 6.776472 5.048763 3.895913 5.472348 2.502660 6.152631 5.670547 6.881976 1.423105 7.040962 6.346716 6.501357 2.475702 2.781286 0.000000 8.950953 9.590419 2.323374 1.408606 5.028318 8.911384 7.809479 6.680782 5.244181 7.143964 4.293158 7.471707 7.617895 8.197939 2.797562 8.614012 7.734366 8.367630 2.456156 1.413569 2.395230 0.000000 1.486778 1.487345 9.783045 10.706979 7.292732 7.111641 6.828637 6.121133 6.679731 4.658672 7.137088 3.673884 4.648218 2.308034 7.831267 2.306767 6.579990 3.676006 8.139034 9.065957 8.530261 9.665900 0.000000 8.855195 9.159755 3.651505 2.518495 4.234461 8.638007 7.887255 6.358608 5.087305 6.757803 3.824013 7.292879 6.993791 7.959777 2.482050 8.161327 7.588563 7.727280 2.894240 2.458892 1.414458 1.399790 9.444293 0.000000 9.970498 10.998842 1.485939 1.492970 7.058348 10.259870 8.737139 8.183819 6.658505 8.681430 6.105880 8.727384 9.385113 9.462614 4.667983 10.111648 8.970081 10.101451 3.679453 2.314980 4.652621 2.313608 10.793934 3.686934 0.000000 5.903836 6.199266 7.450517 8.328029 2.443507 2.478824 3.281844 1.102766 2.172414 2.152027 2.663748 3.449936 2.597024 4.557063 4.148419 4.783316 2.142949 4.016742 4.968152 6.320510 5.057116 6.941189 6.794825 6.435559 8.631933 0.000000 6.493295 7.508351 5.259539 6.597822 3.062151 3.762434 2.774740 2.192698 1.109782 3.502694 2.151463 4.106960 4.545037 5.435792 2.935114 6.157888 2.623255 5.821578 3.046720 4.383154 4.250856 5.347739 7.664161 5.332336 6.575568 2.632514 0.000000 4.981194 6.162611 4.947814 6.350904 3.240709 4.228423 2.912119 2.188811 1.104300 2.718701 2.184083 2.852316 3.890562 4.058993 2.801871 4.922166 2.889867 4.890873 2.777240 4.108508 4.159669 5.124264 6.147675 5.183505 6.281969 3.079999 1.765567 0.000000 2.831878 4.497281 7.098535 8.587529 4.935877 3.863212 2.741617 2.795313 3.173011 2.209350 4.322020 1.094597 3.468604 2.173690 5.183545 3.450350 2.828026 3.981580 5.214436 6.429285 6.389764 7.426146 4.213320 7.443882 8.431269 3.840855 3.863554 2.574744 0.000000 5.278666 4.684619 8.532470 9.015594 2.896512 4.001904 5.040658 2.736757 3.737591 2.167862 3.632667 3.451629 1.093873 3.873809 4.980665 3.396074 3.912388 2.177182 6.060923 7.285268 5.482534 7.626845 5.683800 6.857932 9.546510 2.319933 4.600057 4.316099 4.365408 0.000000 4.498922 2.843994 9.866557 10.221247 4.950097 5.845692 6.698720 4.756964 5.666148 3.472218 5.548678 3.979809 2.201066 3.446755 6.620443 2.176122 5.755118 1.092653 7.607660 8.687312 6.952374 8.932166 4.222009 8.159643 10.780630 4.703868 6.687886 5.853887 5.074184 2.529999 0.000000 6.780337 8.012750 2.815749 4.482799 4.087541 6.102236 4.553884 4.167769 2.653982 4.869951 2.828910 4.980480 5.870277 6.041752 2.218326 6.873087 4.781062 6.831806 1.092275 2.162693 3.479157 3.443778 7.888712 3.986271 4.205985 4.792994 2.553470 2.224483 4.591502 6.126258 7.702869 0.000000 8.030641 7.957610 5.277685 4.679227 2.441995 7.278257 7.072838 5.058610 4.179217 5.397548 2.652899 6.255299 5.334612 6.906353 2.158585 6.857929 6.459269 6.135762 3.448892 3.874775 1.094263 3.400362 8.532539 2.183908 5.696860 4.866743 4.633196 4.620028 6.658294 4.982072 6.441090 4.364902 0.000000 2.118748 2.119191 10.763375 11.764697 8.267973 7.598362 7.388143 6.899840 7.567787 5.454739 8.124748 4.434920 5.444748 3.114609 8.870308 3.113142 7.188249 4.437786 9.145640 10.090827 9.606906 10.733321 1.101066 10.534332 11.802004 7.568390 8.510155 7.038832 4.885433 6.468604 4.898963 8.832331 9.602533 0.000000 2.123102 2.123014 9.482484 10.292521 7.499820 7.891854 7.423040 6.634896 6.973714 5.211008 7.286371 4.230100 5.200913 2.948699 7.785596 2.947610 7.224350 4.232235 8.034504 8.821201 8.384673 9.345040 1.106444 9.165152 10.388624 7.332268 7.979517 6.356082 4.708678 6.206542 4.713862 7.863054 8.437219 1.841439 0.000000 9.643967 9.750410 4.500913 2.831506 4.895516 9.520149 8.902548 7.243507 6.058047 7.577368 4.700293 8.165119 7.658212 8.742927 3.478500 8.813484 8.533685 8.311060 3.986679 3.452573 2.197865 2.178298 10.114892 1.092500 4.228173 7.226185 6.330957 6.205104 8.396013 7.445049 8.624817 5.078615 2.548412 11.213923 9.786290 0.000000 9.977356 11.045481 2.122363 2.122679 7.726344 10.866191 9.255710 8.751799 7.261267 9.096788 6.761089 8.997169 9.796717 9.609919 5.346764 10.275090 9.537089 10.387720 4.342108 3.041062 5.330984 3.037285 10.736892 4.346940 1.103153 9.279824 7.278218 6.752802 8.686083 10.050692 11.067340 4.794516 6.355906 11.723605 10.237116 4.812026 0.000000 10.908463 11.989239 2.122156 2.122514 7.710586 10.786860 9.247034 8.823717 7.278399 9.458338 6.764629 9.554960 10.201122 10.372105 5.352832 11.052596 9.524432 10.999487 4.348815 3.045961 5.335104 3.041274 11.789348 4.350716 1.102971 9.227777 7.045519 6.975184 9.208983 10.307936 11.688767 4.799720 6.358705 12.788284 11.420826 4.815015 1.841394 0.000000 6.408678 7.310880 9.437219 10.909847 5.842018 0.996183 2.394337 3.282627 4.434104 3.970426 5.685718 4.402024 4.802234 5.482848 6.992359 6.111080 1.966982 5.848388 7.289328 8.659630 8.174697 9.628578 7.552087 9.448694 10.831654 3.450395 4.360688 4.845220 4.253826 4.955466 6.648143 6.643409 8.189070 7.934329 8.377927 10.364626 11.426326 11.317801 0.000000 0.3137537 0.1043641 0.0939350 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= 266 266 266 266 266 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15931 NPrTT= 83188 LenC2= 12870 LenP2D= 40326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.83D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 266 266 266 266 266 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1218.96402862609 -1219.07939877399 -0.115370147901 -1219.19824041979 -0.118841645803 -1218.28077525641 0.917465163381 -1219.24862487495 -0.967849618541 -1219.32954296096 -0.080918086012 -1219.33776286213 -0.008219901162 -1219.34153593828 -0.003773076152 -1219.34187619449 -0.000340256210 -1219.34189256609 -0.000016371599 -1219.34202578938 -0.000133223293 -1219.34202351219 0.000002277187 -1219.34202662250 -0.000003110306 -1219.34202659419 0.000000028312 -1219.34202663853 -0.000000044342 -1219.34202664216 -0.000000003635 -1219.34202664231 -0.000000000141 -1219.34202664241 -0.000000000102 -1219.34202664241 0.000000000002 -1219.34202664 19 1.213914316917e+03 -6.943666041468e+03 2.464436395901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02487030e+00 -4.44527521e-01 5.25183625e-01 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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000018255 -0.000031862 0.000032515 -0.000035812 -0.000072489 0.000054102 0.000001679 -0.000007472 0.000011790 0.000005254 -0.000008869 0.000009619 0.000265741 -0.000026124 0.000434536 -0.003121740 0.001753969 -0.002990033 0.007635896 0.003252140 0.025710694 -0.000237649 -0.000445182 -0.001519584 -0.000221830 0.000050583 -0.000095164 0.000154710 0.000202775 -0.000157754 -0.000137507 0.000021967 -0.000378837 -0.000024862 0.000050904 -0.000033824 0.000047902 -0.000072403 0.000024325 -0.000049226 -0.000051029 -0.000041085 -0.000038163 0.000009099 -0.000049432 0.000059326 0.000077473 0.000000199 -0.004504208 -0.004122339 -0.020702271 -0.000036071 -0.000042513 0.000028348 -0.000004097 0.000001901 -0.000009802 -0.000000671 0.000006080 -0.000017139 0.000002625 -0.000001943 0.000000393 -0.000007491 0.000010270 -0.000008007 -0.000006952 -0.000000298 -0.000024200 0.000006062 0.000000093 -0.000000330 0.000004974 0.000003908 -0.000010265 0.000063409 -0.000207157 0.000015987 0.000061750 0.000042730 0.000023911 0.000033255 -0.000101205 0.000005515 0.000011793 -0.000069925 0.000016684 0.000004279 0.000003028 0.000032300 -0.000013781 -0.000010065 0.000003671 0.000000275 -0.000002259 -0.000007058 -0.000005760 0.000003548 0.000000817 -0.000000964 -0.000005586 0.000005176 0.000007250 -0.000006109 0.000004783 -0.000000494 0.000001993 -0.000002814 0.000005540 0.000003721 -0.000002242 0.000000228 0.000005682 -0.000006637 0.000093582 -0.000217037 -0.000358888 0.025710694 0.003230458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1219.34221535729 -1219.34240792811 -0.000192570824 -1219.34237126815 0.000036659957 -1219.34241282732 -0.000041559161 -1219.34253208088 -0.000119253565 -1219.34253215863 -0.000000077750 -1219.34253244147 -0.000000282835 -1219.34253261032 -0.000000168851 -1219.34253264999 -0.000000039678 -1219.34253265259 -0.000000002600 -1219.34253265265 -0.000000000059 -1219.34253265259 0.000000000065 -1219.34253265 12 1.213841100940e+03 -6.940658795097e+03 2.462977819672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831479 -18.826692 -18.814689 -18.810831 -18.810594 -18.771983 -18.757608 -10.041772 -10.033542 -10.017840 -9.995283 -9.992406 -9.988226 -9.970327 -9.969605 -9.934497 -9.932389 -9.932259 -9.932180 -9.924816 -9.924705 -9.917751 -9.914873 -9.914299 -9.907139 -1.047379 -1.028301 -1.021414 -0.964301 -0.952772 -0.944686 -0.940741 -0.806438 -0.793815 -0.748992 -0.721021 -0.707851 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0.305607 0.308919 0.310685 0.323757 0.324800 0.330509 0.335234 0.344243 0.349151 0.353735 0.359045 0.365397 0.370614 0.375034 0.378261 0.382205 0.389305 0.393957 0.397798 0.401942 0.408450 0.411692 0.417484 0.417660 0.430273 0.433259 0.442679 0.448162 0.454678 0.477559 0.479337 0.481855 0.487633 0.499960 0.507774 0.512609 0.519241 0.525978 0.557531 0.567052 0.576039 0.583774 0.598995 0.605790 0.611430 0.618251 0.624467 0.628352 0.634338 0.648561 0.684264 0.691207 0.709369 0.729895 0.736705 0.744139 0.756316 0.759659 0.771003 0.779641 0.786106 0.797282 0.806673 0.809863 0.812953 0.820769 0.829471 0.840005 0.847317 0.852775 0.876674 0.899418 0.913217 0.919739 0.928722 0.938208 0.946750 0.947604 0.970156 0.981439 0.988498 0.999987 1.026738 1.031443 1.051681 1.060861 1.072209 1.073289 1.083000 1.108937 1.126819 1.141082 1.146688 1.156274 1.176295 1.190928 1.202184 1.218390 1.231381 1.318515 1.333457 1.358007 1.401974 1.419678 1.493703 1.632116 1.692001 1.714914 1.731946 1.745074 1.746254 1.756313 22.257903 22.316265 22.437621 22.450709 22.461196 22.489919 22.540568 22.544038 22.566245 22.573380 22.609758 22.647039 22.675779 22.688178 22.701249 22.715687 22.762996 22.782217 41.459512 41.511362 41.521767 41.529299 41.536345 41.544928 41.555059 29.116233 29.116337 29.115864 29.116422 29.116420 29.116991 29.116954 15.956558 15.959598 15.959641 15.955783 15.953767 15.953318 15.953651 15.953944 15.953554 15.953973 15.955466 15.954720 15.955597 15.954806 15.954732 15.954917 15.953685 15.955076 2.310040 2.305690 2.508978 2.816570 2.606675 2.815397 2.853653 1.586716 1.541396 1.563099 1.732496 1.694817 1.701092 1.688790 1.706928 1.746480 1.842914 1.770273 1.660566 1.673733 1.745981 1.851589 1.815186 1.335577 1.515462 1.203241 1.525136 1.698199 1.273618 1.370159 1.507573 1.926307 1.863092 1.518719 1.499035 1.549397 1.341565 1.620804 1.715092 1.644712 1.307129 1.767554 1.346892 1.761741 1.641490 1.858884 1.795283 2.448290 1.954623 1.799185 1.945081 2.133820 1.554697 1.851818 2.025451 1.628011 2.399706 1.474768 1.459797 2.348752 1.479792 2.358456 1.986672 1.937907 1.859201 2.244115 1.548737 1.544905 1.802460 1.921875 2.168308 2.125708 1.892334 2.108409 2.408309 2.014913 2.052805 1.370992 1.313645 1.887617 1.882632 1.260058 1.476953 1.630031 1.675904 1.739993 1.428612 1.373470 1.815202 1.568508 1.441734 1.664493 2.407934 1.683548 1.813909 1.555117 1.700477 1.465500 1.827651 1.852629 1.038991 1.549122 1.648531 1.244806 1.893122 1.798545 1.504191 1.686265 1.821767 1.677975 1.344487 1.844890 1.864024 1.808713 1.620433 1.498661 1.649253 1.404222 1.812466 1.417095 1.380254 1.504533 1.567990 1.968054 1.612969 1.948897 1.735606 2.062854 2.060404 1.831749 2.116788 1.920182 2.278071 1.906522 1.714297 1.811909 2.173671 1.979610 1.978931 1.562053 2.142029 1.798825 1.877569 2.255064 2.404739 2.499594 2.190784 1.689593 2.115514 1.866526 2.052633 2.310174 2.105910 1.996917 2.248530 1.953790 2.448720 2.655556 3.228622 2.563012 3.020173 2.671846 2.348958 2.528848 2.494928 2.415759 2.380236 2.225026 2.402966 2.424764 2.643961 2.492613 2.496689 2.476567 2.512910 2.556156 2.597529 2.619224 2.673150 2.743282 2.719089 2.533765 2.815657 2.780295 2.537076 2.412826 2.648507 2.817351 2.887010 2.843089 2.894130 2.780727 2.830802 2.831117 2.733611 2.790845 2.862723 2.871878 2.990748 3.003888 2.908785 2.585052 2.964347 2.723608 2.772727 2.904811 2.875400 2.929946 2.913226 3.024320 2.920024 2.814151 2.737941 2.663430 2.840556 2.795429 2.890425 2.950263 2.843167 2.899672 3.031779 4.868548 5.224293 5.207416 5.326348 5.331229 5.445945 5.525899 57.408079 57.405944 57.394487 57.399030 57.392761 57.410268 57.407164 57.408557 57.405567 57.404452 57.406460 57.398992 57.383721 57.393069 57.398728 57.400529 57.382036 57.386163 105.853155 105.844685 105.839939 105.844594 105.841289 105.838674 105.842746 1.213841100940D+03 PT2356.200S 2018-04-27T12:45:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.268108 -0.261995 -0.264009 -0.252483 -0.231904 -0.397918 -0.224272 -0.325770 -0.572712 0.551089 0.130531 -0.518829 -0.423902 0.199400 0.355842 0.157872 0.118871 -0.333066 -0.449568 0.190712 -0.359778 0.169282 -0.204184 -0.328820 -0.203403 0.292170 0.256915 0.262433 0.280727 0.255913 0.251552 0.269727 0.283266 0.240331 0.231807 0.258332 0.243527 0.243688 0.376732 0.00000 -18.77198 -18.75761 -10.04177 -10.03354 -10.01784 -9.99528 -9.99241 -9.98823 -9.97033 -9.96960 -9.93450 -9.93239 -9.93226 -9.93218 -9.92482 -9.92470 -9.91775 -9.91487 -9.91430 -9.90714 -1.04738 -1.02830 -1.02141 -0.96430 -0.95277 -0.94469 -0.94074 -0.80644 -0.79381 -0.74899 -0.72102 -0.70785 -0.69055 -0.68418 -0.65292 -0.63547 -0.61490 -0.58996 -0.58124 -0.56795 -0.56445 -0.53989 -0.51046 -0.47985 -0.47836 -0.47749 -0.47647 -0.47058 -0.46521 -0.45741 -0.44702 -0.43349 -0.42104 -0.41805 -0.41499 -0.41032 -0.40089 -0.39715 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13242 0.85925 0.95414 0.90996 1.25088 1.03078 1.12300 0.40946 0.23096 0.36716 1.13242 0.85925 0.95427 0.90978 1.25052 1.12654 1.02751 0.42679 0.33710 0.23779 1.13241 0.85925 0.95415 0.90938 1.00528 1.27147 1.12945 0.21007 0.42714 0.36533 1.13242 0.85924 0.95550 0.90850 1.09896 1.28145 1.02386 0.31732 0.44528 0.22993 1.13253 0.85916 0.97370 0.87484 1.24339 1.03487 1.08879 0.40094 0.37816 0.24597 1.13238 0.85934 0.95716 0.88554 1.11988 1.13042 1.19147 0.35103 0.35807 0.41158 1.13254 0.85916 0.97567 0.85656 1.16368 1.16172 1.05044 0.41004 0.41074 0.21674 1.17423 0.81397 0.71905 0.68055 0.85967 0.86593 0.93438 0.05039 0.07329 0.14922 1.17424 0.81407 0.72031 0.70261 0.85792 0.92343 0.90676 0.09863 0.21454 0.16029 1.17439 0.81395 0.75123 0.39864 0.82413 0.84322 0.91266 0.11496 -0.05776 -0.32608 1.17464 0.81372 0.78948 0.36864 0.88132 0.71379 0.85938 0.03846 0.16135 0.06905 1.17428 0.81403 0.74183 0.57009 0.83079 0.87367 0.94287 0.22533 0.13966 0.20622 1.17438 0.81406 0.75137 0.56507 0.80755 0.87046 0.93462 0.18607 0.15826 0.16229 1.17438 0.81390 0.77053 0.32515 0.87691 0.89591 0.79080 0.12012 0.02594 0.00639 1.17435 0.81388 0.75008 0.47517 0.88477 0.82503 0.89797 -0.05232 0.15567 -0.28041 1.17439 0.81394 0.77169 0.33074 0.81602 0.77906 0.96701 0.15287 0.05411 -0.01791 1.17470 0.81379 0.80597 0.28682 0.76097 0.79199 0.86136 0.13596 0.15447 0.09251 1.17433 0.81413 0.74692 0.54167 0.83107 0.88268 0.92005 0.20391 0.10938 0.10888 1.17430 0.81400 0.74419 0.58731 0.88728 0.82031 0.93069 0.10590 0.21776 0.16768 1.17437 0.81387 0.76971 0.32674 0.91164 0.87677 0.77799 -0.01884 0.15366 0.02344 1.17439 0.81404 0.75310 0.56496 0.88929 0.77446 0.94040 0.10582 0.18053 0.16285 1.17441 0.81390 0.77625 0.32565 0.76103 0.83318 0.95995 0.03114 0.17144 -0.01632 1.17462 0.81399 0.77710 0.61927 0.96963 0.82616 0.69638 0.18536 0.08134 0.06033 1.17432 0.81412 0.74667 0.54944 0.90358 0.82771 0.90489 0.07859 0.22402 0.10544 1.17463 0.81398 0.77839 0.62302 0.81947 0.94817 0.72273 0.08015 0.17808 0.06478 0.50619 0.20138 0.50456 0.23747 0.50997 0.22724 0.50864 0.21004 0.51329 0.23032 0.51093 0.23744 0.51163 0.21825 0.50841 0.20839 0.51473 0.24488 0.51438 0.25376 0.51002 0.23164 0.51380 0.24263 0.51383 0.24249 0.47316 0.14879 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.268017 -0.261960 -0.263951 -0.252477 -0.232324 -0.396881 -0.237285 -0.320672 -0.572807 0.550670 0.130168 -0.518783 -0.424128 0.199983 0.355803 0.158086 0.121467 -0.333025 -0.449413 0.190643 -0.359851 0.169358 -0.204177 -0.328780 -0.203395 0.292433 0.257962 0.262787 0.281322 0.256395 0.251639 0.270118 0.283203 0.240393 0.231866 0.258340 0.243569 0.243677 0.378044 0.00000 1.01045126e+00 -4.60656018e-01 4.99237962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5683 -1.1709 1.2689 3.0947 -120.0350 -133.0827 -148.0518 -2.1059 2.5425 -4.3130 13.6881 0.6405 -14.3287 -2.1059 2.5425 -4.3130 116.3434 -5.4207 -37.8650 -54.8081 -14.9068 74.7782 12.0951 -41.7216 26.1423 7.3097 -9590.8607 -2369.4413 -1526.7951 -274.1953 478.5715 -270.4203 -30.6308 241.2184 69.6240 -1983.1354 -1846.7329 -708.7679 -102.8219 -71.3984 -66.9145 0 -1219.3425327 9.998E-9 3.244E-5 10.1767974,0.4762072,-10.6530046,-1.5656781,1.8902969,-3.2065832 C01 [X(C18H14O7)] 1.0104513 -0.460656 0.499238 @ 0.000005932 0.000000875 -0.000002981 0.000007531 0.000002510 0.000003181 -0.000004383 -0.000009961 -0.000003036 -0.000006033 -0.000006101 -0.000001739 -0.000009532 -0.000005103 0.000005704 0.000102368 -0.000091991 0.000081291 0.000034064 -0.000051798 -0.000057622 0.000024182 0.000072277 0.000164298 -0.000008080 -0.000005815 -0.000031945 -0.000006303 -0.000050409 -0.000053774 0.000005102 0.000035950 -0.000001991 0.000003255 0.000019220 0.000002989 -0.000011977 0.000005898 -0.000000134 -0.000008030 -0.000008951 0.000006340 -0.000009044 -0.000016296 -0.000001693 0.000001005 -0.000001507 0.000002894 -0.000148850 0.000119353 -0.000090042 -0.000000971 -0.000000878 0.000007601 0.000005349 0.000000124 0.000006039 0.000004152 0.000009382 -0.000001047 0.000000073 0.000005193 0.000001612 0.000003786 0.000006389 -0.000004434 0.000001279 -0.000004568 0.000002870 0.000000917 0.000000068 -0.000002049 0.000002289 0.000002881 -0.000001890 0.000012281 -0.000020223 -0.000041230 -0.000015303 -0.000014335 0.000001209 -0.000003564 0.000000652 0.000006757 0.000003888 0.000000505 0.000000983 0.000000651 -0.000006475 0.000008738 -0.000000513 -0.000002608 0.000002550 0.000006352 0.000000111 -0.000005118 -0.000001586 0.000000025 -0.000000157 0.000001406 -0.000001314 0.000004494 0.000001201 -0.000000664 0.000002785 0.000000057 0.000002368 -0.000002381 0.000003483 0.000007998 -0.000003938 0.000003447 0.000007387 -0.000005721 0.000000121 -0.000000169 0.000000587 328.1883999999998 AuxInfo=1/0/N:13,21,18,24,12,19,9,23,25,10,15,8,11,16,22,14,20,17,5,6,7,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1/rA:39OOOOO1OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s10;s10;s1s12;s11;s2s14;s6s7s8;s13s16;s15;s3s19;s15;s4s20;s1s2;s21s22;s3s4;s8;s9;s9;s12;s13;s18;s19;s21;s23;s23;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000294348 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H14O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.1883999999998 0 1 AuxInfo=1/0/N:13,21,18,24,12,19,9,23,25,10,15,8,11,16,22,14,20,17,5,6,7,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1/rA:39OOOOO1OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s10;s10;s1s12;s11;s2s14;s6s7s8;s13s16;s15;s3s19;s15;s4s20;s1s2;s21s22;s3s4;s8;s9;s9;s12;s13;s18;s19;s21;s23;s23;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12638.inp" -scrdir="/scratch/" chk=000294348-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 000294348 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 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| 0.000288 0.000058 0.087884 0.027418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.303193e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2044.4973617128 278 656 278 89 89 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1883999999998 AuxInfo=1/0/N:13,21,18,24,12,19,9,23,25,10,15,8,11,16,22,14,20,17,5,6,7,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1/rA:39OOOOO1OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s10;s10;s1s12;s11;s2s14;s6s7s8;s13s16;s15;s3s19;s15;s4s20;s1s2;s21s22;s3s4;s8;s9;s9;s12;s13;s18;s19;s21;s23;s23;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400222 0.000000 8.836727 10.024235 0.000000 10.015491 10.727071 2.403007 0.000000 6.624016 6.638975 6.161692 6.434103 0.000000 6.030990 6.746965 8.910551 10.231244 4.897491 0.000000 5.467757 6.900591 7.293337 8.992988 5.065688 2.319738 0.000000 5.084373 5.738822 6.918851 8.029688 2.798950 2.415681 2.482886 0.000000 5.593815 6.466691 5.387884 6.561123 2.437710 3.698905 2.904652 1.548394 0.000000 3.769285 4.201381 7.475721 8.475012 3.311467 3.159205 3.315004 1.538448 2.564649 0.000000 6.287466 6.737194 5.070915 5.689267 1.268931 4.835355 4.420123 2.557897 1.534032 3.239040 0.000000 2.523205 3.649577 7.477375 8.700690 4.458609 3.834883 3.344873 2.566093 3.217346 1.428509 4.096147 0.000000 4.185601 3.764268 8.311916 8.974054 3.330417 3.921046 4.628839 2.556541 3.575047 1.415232 3.734747 2.468510 0.000000 1.419886 2.325134 8.310235 9.377358 5.316086 4.950387 4.666994 3.824113 4.474325 2.407438 5.102738 1.394044 2.780283 0.000000 7.012656 7.573332 3.768701 4.192189 2.408166 6.206241 5.424273 3.938624 2.606239 4.508959 1.497112 5.096364 5.015598 5.999289 0.000000 2.323631 1.418938 9.069269 9.830539 5.328478 5.467395 5.675279 4.335675 5.120768 2.797549 5.431156 2.456441 2.401084 1.411546 6.388909 0.000000 5.370540 6.386174 7.595551 9.018617 4.232950 1.398518 1.253317 1.523001 2.515156 2.495540 3.862919 3.004020 3.641580 4.316798 5.112459 5.065924 0.000000 3.646841 2.528367 9.098862 9.663595 4.477189 5.064293 5.696526 3.878922 4.790815 2.478062 4.874022 2.887168 1.421934 2.451139 5.978384 1.395750 4.829916 0.000000 7.177648 8.135656 2.518997 3.642031 3.707011 6.641500 5.367912 4.513170 2.990301 5.136603 2.560532 5.408588 5.918882 6.364600 1.432518 7.010890 5.390004 6.843551 0.000000 8.182757 9.125947 1.417211 2.321239 4.815905 8.027898 6.681159 5.897953 4.381240 6.447572 3.802421 6.640871 7.155178 7.484031 2.408662 8.101301 6.770054 7.979487 1.391794 0.000000 7.907218 8.139656 4.183542 3.746282 2.820475 7.326508 6.776472 5.048763 3.895913 5.472348 2.502660 6.152631 5.670547 6.881976 1.423105 7.040962 6.346716 6.501357 2.475701 2.781285 0.000000 8.950953 9.590419 2.323374 1.408605 5.028318 8.911383 7.809479 6.680783 5.244182 7.143965 4.293159 7.471706 7.617895 8.197940 2.797562 8.614012 7.734366 8.367629 2.456156 1.413570 2.395230 0.000000 1.486778 1.487345 9.783045 10.706978 7.292732 7.111641 6.828637 6.121133 6.679731 4.658671 7.137088 3.673884 4.648217 2.308033 7.831266 2.306767 6.579989 3.676006 8.139034 9.065957 8.530261 9.665899 0.000000 8.855196 9.159755 3.651505 2.518494 4.234461 8.638006 7.887255 6.358608 5.087306 6.757804 3.824014 7.292879 6.993791 7.959778 2.482050 8.161327 7.588563 7.727280 2.894240 2.458892 1.414458 1.399790 9.444293 0.000000 9.970498 10.998841 1.485939 1.492970 7.058348 10.259870 8.737139 8.183819 6.658505 8.681430 6.105880 8.727384 9.385113 9.462614 4.667983 10.111647 8.970081 10.101451 3.679453 2.314980 4.652621 2.313608 10.793933 3.686934 0.000000 5.903836 6.199266 7.450517 8.328029 2.443507 2.478824 3.281844 1.102765 2.172414 2.152026 2.663748 3.449935 2.597024 4.557063 4.148418 4.783316 2.142949 4.016741 4.968152 6.320510 5.057116 6.941189 6.794825 6.435559 8.631933 0.000000 6.493295 7.508351 5.259539 6.597821 3.062152 3.762433 2.774739 2.192698 1.109782 3.502694 2.151464 4.106959 4.545037 5.435792 2.935114 6.157888 2.623255 5.821578 3.046720 4.383154 4.250857 5.347739 7.664161 5.332337 6.575568 2.632515 0.000000 4.981195 6.162611 4.947813 6.350903 3.240710 4.228422 2.912119 2.188811 1.104300 2.718701 2.184083 2.852315 3.890562 4.058994 2.801871 4.922166 2.889867 4.890872 2.777240 4.108508 4.159670 5.124264 6.147675 5.183506 6.281968 3.079999 1.765567 0.000000 2.831878 4.497281 7.098535 8.587529 4.935877 3.863212 2.741618 2.795314 3.173012 2.209350 4.322020 1.094597 3.468604 2.173690 5.183545 3.450350 2.828027 3.981580 5.214436 6.429285 6.389765 7.426147 4.213319 7.443883 8.431269 3.840855 3.863555 2.574744 0.000000 5.278666 4.684619 8.532470 9.015593 2.896512 4.001904 5.040657 2.736757 3.737591 2.167861 3.632666 3.451629 1.093873 3.873808 4.980664 3.396074 3.912387 2.177182 6.060923 7.285268 5.482534 7.626844 5.683800 6.857932 9.546509 2.319932 4.600057 4.316099 4.365408 0.000000 4.498922 2.843994 9.866557 10.221246 4.950097 5.845692 6.698720 4.756965 5.666149 3.472218 5.548678 3.979809 2.201066 3.446755 6.620443 2.176121 5.755118 1.092653 7.607660 8.687311 6.952374 8.932166 4.222009 8.159643 10.780630 4.703867 6.687887 5.853887 5.074184 2.530000 0.000000 6.780337 8.012749 2.815749 4.482798 4.087540 6.102235 4.553883 4.167768 2.653982 4.869951 2.828911 4.980479 5.870277 6.041752 2.218326 6.873086 4.781062 6.831805 1.092275 2.162693 3.479157 3.443778 7.888711 3.986272 4.205985 4.792994 2.553470 2.224483 4.591502 6.126258 7.702869 0.000000 8.030641 7.957610 5.277685 4.679227 2.441994 7.278256 7.072837 5.058610 4.179217 5.397547 2.652899 6.255298 5.334611 6.906353 2.158584 6.857928 6.459269 6.135761 3.448891 3.874774 1.094263 3.400362 8.532539 2.183908 5.696860 4.866743 4.633196 4.620027 6.658294 4.982072 6.441090 4.364902 0.000000 2.118748 2.119190 10.763375 11.764697 8.267973 7.598361 7.388143 6.899840 7.567787 5.454739 8.124748 4.434920 5.444747 3.114609 8.870308 3.113142 7.188248 4.437785 9.145641 10.090827 9.606906 10.733322 1.101066 10.534332 11.802004 7.568389 8.510155 7.038832 4.885432 6.468604 4.898962 8.832331 9.602533 0.000000 2.123102 2.123013 9.482484 10.292521 7.499820 7.891855 7.423041 6.634896 6.973715 5.211009 7.286372 4.230101 5.200913 2.948699 7.785596 2.947611 7.224350 4.232235 8.034505 8.821202 8.384673 9.345041 1.106444 9.165153 10.388624 7.332268 7.979518 6.356083 4.708678 6.206543 4.713862 7.863054 8.437220 1.841439 0.000000 9.643968 9.750410 4.500913 2.831505 4.895516 9.520149 8.902548 7.243507 6.058048 7.577369 4.700293 8.165119 7.658212 8.742928 3.478500 8.813484 8.533685 8.311061 3.986678 3.452573 2.197865 2.178298 10.114893 1.092500 4.228172 7.226186 6.330958 6.205105 8.396013 7.445049 8.624817 5.078615 2.548413 11.213923 9.786291 0.000000 9.977356 11.045480 2.122363 2.122680 7.726344 10.866191 9.255710 8.751800 7.261267 9.096788 6.761090 8.997169 9.796717 9.609919 5.346765 10.275090 9.537089 10.387720 4.342108 3.041063 5.330984 3.037285 10.736892 4.346940 1.103153 9.279825 7.278218 6.752803 8.686084 10.050692 11.067340 4.794516 6.355906 11.723605 10.237117 4.812026 0.000000 10.908463 11.989239 2.122157 2.122514 7.710586 10.786860 9.247035 8.823717 7.278399 9.458338 6.764630 9.554960 10.201122 10.372105 5.352833 11.052596 9.524433 10.999487 4.348815 3.045962 5.335104 3.041275 11.789348 4.350716 1.102972 9.227778 7.045520 6.975185 9.208984 10.307936 11.688767 4.799721 6.358705 12.788284 11.420827 4.815016 1.841394 0.000000 6.408679 7.310881 9.437219 10.909846 5.842018 0.996183 2.394337 3.282627 4.434104 3.970427 5.685718 4.402024 4.802235 5.482849 6.992359 6.111081 1.966982 5.848388 7.289328 8.659629 8.174697 9.628578 7.552088 9.448694 10.831654 3.450395 4.360688 4.845220 4.253827 4.955466 6.648143 6.643409 8.189070 7.934330 8.377928 10.364626 11.426326 11.317801 0.000000 C18H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1883999999998 AuxInfo=1/0/N:13,21,18,24,12,19,9,23,25,10,15,8,11,16,22,14,20,17,5,6,7,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1/rA:39OOOOO1OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s5s9;s10;s10;s1s12;s11;s2s14;s6s7s8;s13s16;s15;s3s19;s15;s4s20;s1s2;s21s22;s3s4;s8;s9;s9;s12;s13;s18;s19;s21;s23;s23;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3137536 0.1043641 0.0939350 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= 15931 NPrTT= 83188 LenC2= 12870 LenP2D= 40326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.83D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 266 266 266 266 266 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1218.96321643863 -1219.07746261739 -0.114246178761 -1219.19380542098 -0.116342803593 -1218.41831018901 0.775495231978 -1219.27025561105 -0.851945422049 -1219.33272775944 -0.062472148382 -1219.34200667551 -0.009278916079 -1219.34246475084 -0.000458075326 -1219.34257648020 -0.000111729364 -1219.34259101462 -0.000014534420 -1219.34248159597 0.000109418651 -1219.34248075945 0.000000836522 -1219.34248223233 -0.000001472880 -1219.34248230839 -0.000000076057 -1219.34248235268 -0.000000044290 -1219.34248235799 -0.000000005314 -1219.34248235817 -0.000000000174 -1219.34248235822 -0.000000000054 -1219.34248235827 -0.000000000047 -1219.34248236 19 1.213841428047e+03 -6.940659231925e+03 2.462977959807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115323. IVT= 254272 IEndB= 254272 NGot= 939524096 MDV= 187267454 LenX= 187267454 LenY= 187189729 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= 38781 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762872853. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 5.56D+02 1.57D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.42D+02 3.08D+00. 117 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.14D+00 1.01D-01. 117 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.53D-03 4.09D-03. 104 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 3.89D-07 5.66D-05. 20 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 2.69D-11 3.80D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 3.21D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 595 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.450 7.294 191.323 21.482 3.920 205.036 440.849 28.140 342.102 74.769 14.006 485.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4192.399S 2018-04-27T13:03:32.000+02:00 -18.83148 -18.82669 -18.81469 -18.81082 -18.81060 -18.77198 -18.75761 -10.04177 -10.03354 -10.01783 -9.99529 -9.99240 -9.98822 -9.97032 -9.96960 -9.93450 -9.93239 -9.93226 -9.93218 -9.92480 -9.92471 -9.91775 -9.91487 -9.91430 -9.90713 -1.04738 -1.02830 -1.02141 -0.96430 -0.95278 -0.94468 -0.94074 -0.80643 -0.79380 -0.74899 -0.72103 -0.70785 -0.69054 -0.68418 -0.65292 -0.63547 -0.61489 -0.58996 -0.58124 -0.56795 -0.56445 -0.53989 -0.51046 -0.47985 -0.47836 -0.47749 -0.47647 -0.47057 -0.46521 -0.45741 -0.44702 -0.43349 -0.42105 -0.41805 -0.41499 -0.41032 -0.40089 -0.39715 -0.38898 -0.37801 -0.37677 -0.36600 -0.35927 -0.35711 -0.35257 -0.33891 -0.33595 -0.33426 -0.33307 -0.33187 -0.32334 -0.32298 -0.31233 -0.30904 -0.30841 -0.28611 -0.28029 -0.27387 -0.24142 -0.23870 -0.22148 -0.21002 -0.20251 -0.18422 -0.09930 -0.06072 -0.05300 -0.04131 -0.02448 -0.00791 0.00987 0.02681 0.03479 0.03537 0.05195 0.05523 0.07045 0.08735 0.08945 0.09457 0.09624 0.10161 0.10916 0.11564 0.12554 0.13082 0.13738 0.14114 0.15185 0.15677 0.16065 0.16502 0.17028 0.17765 0.17886 0.18390 0.18974 0.19976 0.20439 0.21544 0.21838 0.22525 0.23076 0.23337 0.23595 0.23941 0.24235 0.24630 0.25168 0.25641 0.26552 0.27907 0.28052 0.28218 0.28590 0.29077 0.30561 0.30890 0.31068 0.32375 0.32480 0.33052 0.33525 0.34424 0.34914 0.35375 0.35905 0.36539 0.37062 0.37506 0.37826 0.38220 0.38929 0.39398 0.39782 0.40197 0.40846 0.41172 0.41750 0.41769 0.43029 0.43329 0.44268 0.44818 0.45468 0.47757 0.47936 0.48183 0.48762 0.49997 0.50778 0.51261 0.51925 0.52596 0.55754 0.56706 0.57604 0.58377 0.59899 0.60577 0.61143 0.61825 0.62445 0.62835 0.63432 0.64858 0.68425 0.69121 0.70937 0.72991 0.73670 0.74415 0.75631 0.75967 0.77099 0.77963 0.78613 0.79729 0.80668 0.80986 0.81296 0.82077 0.82948 0.84001 0.84731 0.85276 0.87666 0.89942 0.91321 0.91972 0.92872 0.93821 0.94674 0.94760 0.97016 0.98144 0.98849 1.00000 1.02674 1.03145 1.05166 1.06086 1.07220 1.07327 1.08299 1.10894 1.12682 1.14109 1.14668 1.15625 1.17627 1.19091 1.20218 1.21839 1.23138 1.31850 1.33344 1.35801 1.40197 1.41968 1.49371 1.63212 1.69200 1.71492 1.73194 1.74508 1.74625 1.75632 22.25791 22.31627 22.43762 22.45071 22.46120 22.48992 22.54057 22.54405 22.56625 22.57338 22.60976 22.64704 22.67578 22.68818 22.70125 22.71569 22.76300 22.78222 41.45951 41.51136 41.52177 41.52930 41.53635 41.54493 41.55506 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.267975 -0.261928 -0.263949 -0.252481 -0.232310 -0.396860 -0.237272 -0.320911 -0.572647 0.550879 0.130113 -0.518802 -0.424174 0.199967 0.355801 0.158027 0.121409 -0.332940 -0.449343 0.190650 -0.359805 0.169350 -0.204213 -0.328819 -0.203411 0.292473 0.257957 0.262751 0.281299 0.256381 0.251604 0.270114 0.283188 0.240406 0.231851 0.258341 0.243569 0.243674 0.378037 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O O C C C C C C C C C C C C C C C C C C -0.267975 -0.261928 -0.263949 -0.252481 -0.232310 -0.018823 -0.237272 -0.028438 -0.051939 0.550879 0.130113 -0.237503 -0.167793 0.199967 0.355801 0.158027 0.121409 -0.081337 -0.179229 0.190650 -0.076617 0.169350 0.268043 -0.070478 0.283832 0.00000 -9.64035866e-01 -5.52904357e-01 -4.97938002e-01 2.60449738e+02 7.29356652e+00 1.91322529e+02 2.14821699e+01 3.92038189e+00 2.05035683e+02 -7.0703 -4.0128 -2.3035 -0.0004 0.0006 0.0008 11.9721 19.3488 20.8814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7264 19.2887 20.8768 32.7374 35.9957 55.0765 62.4761 74.3419 86.8763 108.2643 128.6842 159.0708 175.2961 213.2155 218.2799 245.7176 273.8185 295.9798 304.1100 349.3676 367.8793 407.4675 413.9100 423.5694 428.0166 456.0068 507.2840 528.7596 563.3452 567.6748 601.7349 614.4409 623.5021 629.7380 650.8284 675.2479 682.4644 694.2357 726.2164 728.1810 744.5666 765.4911 781.0095 783.6089 817.2876 834.2177 835.3382 838.6617 868.8384 878.6424 890.1804 892.2340 926.3072 937.6304 961.9557 971.7368 974.1028 983.6030 987.2249 1039.1824 1060.6448 1061.7736 1064.7203 1070.6593 1084.5631 1120.0855 1125.6349 1130.2476 1137.7149 1171.3782 1187.7391 1202.8637 1221.3551 1242.3049 1253.4104 1264.5845 1266.1453 1298.6822 1316.9119 1351.5413 1363.7462 1364.2225 1386.3199 1405.1237 1431.7189 1441.6598 1448.1913 1472.7908 1476.6285 1485.9791 1487.8977 1567.0239 1601.1924 1610.2294 1626.4643 1629.3308 1646.8352 2980.5221 2999.3233 3020.3975 3049.1770 3064.5745 3101.0532 3104.0916 3156.6775 3161.9960 3162.1343 3181.8762 3184.6158 3186.0966 3505.8884 6.4877 3.4449 3.4497 5.6612 9.0865 7.2161 6.5410 2.9072 5.5036 9.6016 6.4929 5.8918 4.1043 6.6619 5.7875 7.3426 5.9623 7.2803 8.4866 5.5913 8.6801 5.0261 3.0024 4.5343 3.4875 4.0023 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