Gaussian 09 GINC-KIMIK2034 CBGUSER 000295930 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 374.2483999999997 0 1 AuxInfo=1/0/N:21,28,26,29,17,18,15,16,25,14,19,12,11,23,27,13,20,24,22,8,9,4,5,6,7,10,1,2,3/E:(5,6)(7,8)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,27.1,28.1,29.1/rA:48O1O1O1NN2NN2NNNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3;;;s11;s4s12;s11;s11;s12s15;s12s16;s5s13;s7s8s13;s19;s1s4s6;s6;s5s7s9;s23;s23;s10s25;s26;s27s28;s14;s14;s15;s16;s17;s18;s4;s21;s21;s21;s6;s25;s8;s8;s26;s28;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12480.inp" -scrdir="/scratch/" chk=000295930.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 000295930 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 16 16 16 14 14 14 14 14 14 14 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 21 21 21 23 23 25 25 26 26 27 28 28 29 22 10 10 14 22 36 19 24 22 23 40 20 24 20 42 43 24 47 48 27 13 15 16 14 17 18 19 20 30 31 17 32 18 33 34 35 21 37 38 39 25 26 27 41 28 44 29 29 45 46 1.2194 1.2197 1.221 1.4902 1.4175 1.0203 1.3599 1.3908 1.4254 1.4261 1.0227 1.3784 1.3818 1.3852 1.0069 1.0101 1.3811 1.0083 1.0077 1.4871 1.4684 1.4058 1.4046 1.5082 1.4034 1.401 1.4132 1.4261 1.1199 1.1145 1.3942 1.0893 1.3962 1.0897 1.0942 1.089 1.4913 1.1029 1.1002 1.1004 1.4086 1.4119 1.399 1.0937 1.3925 1.0997 1.3977 1.4003 1.0924 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 14 14 22 19 22 22 23 20 20 20 42 24 24 47 2 2 3 13 13 15 14 14 17 11 11 19 4 4 4 12 12 30 11 11 17 11 11 18 12 12 15 12 12 16 5 5 13 7 7 8 19 19 19 37 37 38 1 1 4 6 6 25 5 5 7 23 23 27 23 23 28 10 10 25 26 26 29 27 27 28 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 36 36 24 23 40 40 24 42 43 43 47 48 48 3 27 27 15 16 16 17 18 18 19 20 20 12 30 31 30 31 31 17 32 32 18 33 33 15 34 34 16 35 35 13 21 21 8 13 13 37 38 39 38 39 39 4 6 6 25 26 26 7 9 9 27 41 41 28 44 44 25 29 29 29 45 45 28 46 46 116.7157 113.6801 119.0159 117.0702 124.6116 119.0967 115.7362 116.0601 119.7799 119.12 116.8961 119.3616 119.5847 118.1576 124.7462 117.6507 117.6031 120.2517 120.1587 119.5877 119.6023 120.6279 119.7697 121.5074 121.1483 117.3431 112.0535 108.9759 106.9773 110.4484 111.8596 106.2863 120.1139 119.6833 120.2027 120.1738 119.5584 120.2676 120.2114 119.5737 120.2148 120.1431 120.2931 119.5635 122.0943 116.3298 121.5759 115.6861 122.0957 122.1946 112.1261 111.2109 110.9985 107.4746 107.4648 107.3383 122.9066 123.1919 113.8106 117.073 122.9622 119.9563 125.2729 117.2708 117.4429 118.6033 121.9304 119.4662 119.8846 120.0716 120.0434 118.5674 119.316 122.1166 120.9823 119.5413 119.4763 118.4564 120.3939 121.1496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 D104 D105 D106 D107 D108 D109 D110 22 22 22 36 36 36 14 14 36 36 24 24 19 19 23 23 40 40 22 22 40 40 24 24 20 20 42 42 43 43 47 47 48 48 2 2 3 3 15 15 16 16 13 13 16 16 13 13 15 15 17 17 17 18 18 18 14 14 18 18 14 14 17 17 11 11 20 20 11 11 19 19 11 11 32 32 11 11 33 33 5 5 5 13 13 13 6 6 26 26 6 6 25 25 23 23 41 41 23 23 44 44 10 10 25 25 26 26 45 45 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 14 14 14 14 22 22 22 22 19 19 24 24 22 22 22 22 23 23 23 23 20 20 24 24 20 20 20 20 24 24 24 24 27 27 27 27 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 12 30 31 12 30 31 1 6 1 6 13 21 7 9 1 4 1 4 25 26 25 26 8 13 5 9 7 13 7 13 5 7 5 7 25 29 25 29 19 20 19 20 17 32 17 32 18 33 18 33 4 30 31 4 30 31 15 34 15 34 16 35 16 35 5 21 5 21 7 8 7 8 12 34 12 34 12 35 12 35 37 38 39 37 38 39 27 41 27 41 28 44 28 44 10 29 10 29 29 45 29 45 28 46 28 46 27 46 27 46 86.0485 -36.4927 -151.0149 -58.4073 179.0515 64.5294 13.4303 -169.9386 155.9277 -27.4412 -0.3445 179.6251 1.9464 -176.6792 2.6849 -173.9353 173.757 -2.8631 176.1216 -4.9422 4.7797 -176.284 -175.6274 2.6428 -3.0608 175.5627 -165.7907 15.941 -9.5307 172.2009 -10.7478 170.5166 -171.1416 10.1227 -179.9549 0.0131 0.0677 -179.9643 78.8936 -101.5078 -101.6126 77.986 179.5766 -0.3206 0.0799 -179.8173 -179.6493 0.4988 -0.152 179.996 -78.4387 43.2622 161.4307 101.4707 -136.8285 -18.66 179.9875 0.0756 0.0774 -179.8345 179.9413 0.1373 -0.1496 -179.9536 179.6721 -0.296 0.0588 -179.9092 179.1079 -2.7342 -1.2774 176.8805 -0.0431 179.8683 179.8536 -0.235 0.1875 179.9929 -179.9617 -0.1562 -0.575 119.7898 -120.7794 179.3947 -60.2404 59.1903 178.7167 -1.2023 -0.2532 179.8278 -178.7116 1.5167 0.1952 -179.5765 -179.88 0.1529 0.041 -179.926 -0.0298 -179.9779 179.7419 -0.2061 -179.9576 -0.0112 0.0092 179.9556 -0.0721 179.982 179.876 -0.0699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 288 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 48 48 48 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= 22578 NPrTT= 117069 LenC2= 16347 LenP2D= 49749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.35D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00104 0.00233 0.00541 0.00739 0.00829 0.01190 0.01286 0.01346 0.01472 0.01508 0.01568 0.01626 0.01653 0.01776 0.01786 0.01886 0.01893 0.01913 0.01933 0.01939 0.01963 0.02023 0.02033 0.02065 0.02070 0.02081 0.02092 0.02101 0.02104 0.02114 0.02118 0.02125 0.02142 0.02169 0.02313 0.02483 0.02953 0.04278 0.04973 0.05316 0.06415 0.07329 0.07484 0.09860 0.10033 0.13510 0.15143 0.15868 0.15884 0.15968 0.15981 0.15991 0.15998 0.16001 0.16002 0.16005 0.16006 0.16014 0.16029 0.16033 0.16044 0.16109 0.16254 0.21645 0.21975 0.21991 0.22578 0.22867 0.23005 0.23278 0.23692 0.23923 0.24557 0.24661 0.24897 0.24948 0.24992 0.25004 0.25009 0.25013 0.25029 0.25267 0.25436 0.26387 0.26889 0.29676 0.31626 0.31897 0.32105 0.32868 0.33272 0.33420 0.33557 0.33579 0.33611 0.33861 0.34340 0.34401 0.34444 0.34538 0.34860 0.34918 0.34955 0.36030 0.37130 0.40515 0.41056 0.41398 0.41460 0.41571 0.41810 0.42658 0.43570 0.43903 0.44184 0.44416 0.44963 0.45131 0.45319 0.45571 0.45865 0.45971 0.46007 0.46289 0.46397 0.46497 0.46638 0.47272 0.48111 0.48545 0.48949 0.49647 0.52207 0.63458 0.72223 0.95232 0.95408 RFO step: Lambda=-2.16815467D-08. 1 2 3 0.00150648 0.00000109 0.00000000 0.00000044 0.00000005 0.00000005 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 R43 R44 R45 R46 R47 R48 R49 R50 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.39636 2.43843 2.44379 2.78433 2.63155 1.93010 2.59109 2.59303 2.66801 2.67628 1.93182 2.58158 2.58568 2.60773 1.92044 1.92284 2.60204 1.91986 1.91953 2.80555 2.81827 2.69186 2.69027 2.88103 2.68104 2.67563 2.68990 2.72797 2.08968 2.09287 2.66277 2.07059 2.66910 2.07162 2.07233 2.07420 2.86291 2.08228 2.09138 2.08231 2.67951 2.69381 2.65971 2.06940 2.66646 2.06240 2.66658 2.66458 2.06892 2.06391 2.11907 2.04928 2.11352 2.03444 2.22559 2.04828 2.00924 2.02885 2.11692 2.05516 2.10798 2.07282 2.08423 2.12613 2.16173 2.06091 2.06054 2.12025 2.11080 2.05213 2.10869 2.10847 2.06596 2.15542 2.10841 2.01936 1.96993 1.83894 1.91840 1.94130 1.91672 1.87503 2.11661 2.07565 2.09082 2.11343 2.08035 2.08890 2.10811 2.08375 2.09125 2.11011 2.08704 2.08599 2.13756 2.00212 2.14340 2.01598 2.13993 2.12711 1.90183 1.92988 1.95884 1.87033 1.91782 1.88310 2.14446 2.16236 1.97637 2.04482 2.15553 2.08283 2.20619 2.03663 2.04037 2.07909 2.13330 2.07080 2.08959 2.07515 2.11844 2.06084 2.08061 2.14174 2.12536 2.07311 2.08471 2.04777 2.09506 2.14036 2.13458 0.01293 -2.00234 -0.95245 -3.07411 1.19381 0.00203 -3.13821 3.08706 -0.05318 -0.00111 3.12578 0.00269 -3.13688 0.00101 3.14124 3.12880 -0.01415 3.14028 -0.00072 0.01223 -3.12877 3.11228 -0.00993 0.00278 -3.14084 -3.07660 0.04577 -0.01918 3.10319 0.00167 -3.13810 -3.13755 0.00587 3.13948 -0.00218 -0.00226 3.13926 1.01790 -2.12069 -2.12780 1.01680 -3.14005 0.01669 0.00551 -3.12093 -3.14027 0.03553 -0.00263 -3.11001 -0.96849 1.09422 -3.11568 2.18511 -2.03537 0.03791 -3.12487 0.00282 0.00501 3.13270 3.12773 -0.02309 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-0.00001 -0.00005 0.00004 0.00001 -0.00009 -0.00004 0.00011 0.00009 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00005 -0.00005 0.00000 0.00005 -0.00008 0.00021 -0.00007 0.00000 -0.00002 -0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00004 0.00006 -0.00002 0.00185 0.00182 0.00184 0.00156 0.00153 0.00155 -0.00009 -0.00001 0.00021 0.00029 0.00000 0.00000 -0.00022 -0.00009 0.00012 0.00005 0.00007 -0.00001 -0.00029 -0.00033 -0.00023 -0.00027 -0.00028 -0.00012 0.00028 0.00015 -0.00036 -0.00052 0.00031 0.00015 0.00009 0.00021 -0.00009 0.00003 -0.00004 -0.00008 -0.00007 -0.00010 -0.00022 -0.00017 -0.00024 -0.00019 -0.00015 0.00002 -0.00013 0.00004 0.00010 0.00018 0.00008 0.00016 0.00025 0.00020 0.00019 0.00026 0.00021 0.00020 0.00007 0.00007 0.00007 0.00006 -0.00013 -0.00001 -0.00012 -0.00001 0.00017 0.00017 0.00012 0.00012 -0.00011 0.00006 -0.00006 0.00011 0.00006 0.00007 -0.00011 -0.00011 0.00005 -0.00007 -0.00003 -0.00015 0.00094 0.00101 0.00106 0.00094 0.00101 0.00106 -0.00010 -0.00011 -0.00006 -0.00007 0.00007 0.00013 0.00002 0.00009 0.00001 0.00004 0.00002 0.00006 0.00002 0.00002 -0.00004 -0.00005 0.00004 0.00006 0.00000 0.00002 -0.00004 -0.00005 -0.00003 -0.00005 2.39633 2.43840 2.44376 2.78430 2.63156 1.93011 2.59109 2.59303 2.66805 2.67627 1.93182 2.58158 2.58567 2.60771 1.92044 1.92284 2.60204 1.91987 1.91953 2.80567 2.81828 2.69188 2.69026 2.88104 2.68108 2.67559 2.68990 2.72798 2.08968 2.09288 2.66275 2.07058 2.66913 2.07163 2.07234 2.07421 2.86291 2.08227 2.09137 2.08234 2.67953 2.69382 2.65967 2.06940 2.66647 2.06240 2.66657 2.66459 2.06892 2.06391 2.11910 2.04925 2.11353 2.03443 2.22562 2.04825 2.00924 2.02884 2.11698 2.05515 2.10798 2.07283 2.08425 2.12611 2.16179 2.06087 2.06053 2.12024 2.11082 2.05212 2.10867 2.10851 2.06595 2.15537 2.10845 2.01936 1.96984 1.83890 1.91851 1.94139 1.91670 1.87499 2.11660 2.07565 2.09083 2.11344 2.08037 2.08886 2.10813 2.08376 2.09122 2.11011 2.08705 2.08599 2.13755 2.00218 2.14336 2.01593 2.13993 2.12716 1.90175 1.93009 1.95877 1.87033 1.91780 1.88305 2.14446 2.16238 1.97634 2.04480 2.15557 2.08281 2.20620 2.03662 2.04036 2.07908 2.13330 2.07080 2.08959 2.07516 2.11844 2.06080 2.08061 2.14178 2.12538 2.07311 2.08470 2.04773 2.09512 2.14034 2.13644 0.01475 -2.00051 -0.95088 -3.07257 1.19536 0.00194 -3.13822 3.08727 -0.05289 -0.00111 3.12578 0.00247 -3.13697 0.00114 3.14129 3.12887 -0.01416 3.14000 -0.00105 0.01200 -3.12904 3.11200 -0.01006 0.00305 -3.14070 -3.07696 0.04525 -0.01887 3.10334 0.00176 -3.13789 -3.13764 0.00589 3.13944 -0.00226 -0.00233 3.13916 1.01768 -2.12086 -2.12804 1.01661 -3.14021 0.01671 0.00538 -3.12089 -3.14018 0.03571 -0.00255 -3.10985 -0.96823 1.09442 -3.11548 2.18537 -2.03516 0.03812 -3.12480 0.00289 0.00507 3.13277 3.12760 -0.02310 -0.00227 3.13021 3.13930 0.01360 -0.00520 -3.13091 -3.13329 0.02907 0.01113 -3.10969 -0.00678 -3.13441 3.11936 -0.00828 0.00109 -3.13140 3.10823 -0.02426 -0.55331 1.49812 -2.68140 2.57353 -1.65823 0.44544 -3.14078 0.00062 0.00029 -3.14150 3.14141 0.00121 0.00038 -3.13983 3.14059 -0.00089 -0.00081 3.14089 -0.00049 -3.14140 3.13968 -0.00124 -3.14070 0.00061 0.00077 -3.14110 -0.00007 -3.14138 3.14084 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.006101 0.001506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.708849e-08 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 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 21 21 21 23 23 25 25 26 26 27 28 28 29 22 10 10 14 22 36 19 24 22 23 40 20 24 20 42 43 24 47 48 27 13 15 16 14 17 18 19 20 30 31 17 32 18 33 34 35 21 37 38 39 25 26 27 41 28 44 29 29 45 46 1.2681 1.2904 1.2932 1.4734 1.3926 1.0214 1.3711 1.3722 1.4119 1.4162 1.0223 1.3661 1.3683 1.38 1.0163 1.0175 1.3769 1.0159 1.0158 1.4846 1.4914 1.4245 1.4236 1.5246 1.4187 1.4159 1.4234 1.4436 1.1058 1.1075 1.4091 1.0957 1.4124 1.0963 1.0966 1.0976 1.515 1.1019 1.1067 1.1019 1.4179 1.4255 1.4075 1.0951 1.411 1.0914 1.4111 1.41 1.0948 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 14 14 22 19 22 22 23 20 20 20 42 24 24 47 2 2 3 13 13 15 14 14 17 11 11 19 4 4 4 12 12 30 11 11 17 11 11 18 12 12 15 12 12 16 5 5 13 7 7 8 19 19 19 37 37 38 1 1 4 6 6 25 5 5 7 23 23 27 23 23 28 10 10 25 26 26 29 27 27 28 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 36 36 24 23 40 40 24 42 43 43 47 48 48 3 27 27 15 16 16 17 18 18 19 20 20 12 30 31 30 31 31 17 32 32 18 33 33 15 34 34 16 35 35 13 21 21 8 13 13 37 38 39 38 39 39 4 6 6 25 26 26 7 9 9 27 41 41 28 44 44 25 29 29 29 45 45 28 46 46 121.4138 117.4149 121.0959 116.5646 127.5172 117.3577 115.1208 116.2444 121.2907 117.7521 120.7785 118.7638 119.4177 121.8184 123.8582 118.0814 118.0604 121.4816 120.9398 117.5782 120.8191 120.8065 118.3709 123.4964 120.8028 115.7006 112.8688 105.3638 109.9165 111.228 109.8202 107.4314 121.2731 118.9263 119.795 121.0906 119.1955 119.6851 120.7856 119.3898 119.8198 120.9006 119.5788 119.5185 122.4733 114.7132 122.8078 115.5069 122.609 121.8745 108.9668 110.5739 112.2333 107.1618 109.8828 107.8935 122.8683 123.8942 113.2375 117.1596 123.503 119.3375 126.4051 116.6901 116.9047 119.1228 122.2292 118.648 119.7247 118.8974 121.3778 118.0773 119.2102 122.7124 121.7741 118.7806 119.4452 117.3284 120.0379 122.6337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 D102 D103 D104 D105 D106 D107 D108 D109 22 22 22 36 36 36 14 14 36 36 24 24 19 19 23 23 40 40 22 22 40 40 24 24 20 20 42 42 43 43 47 47 48 48 2 2 3 3 15 15 16 16 13 13 16 16 13 13 15 15 17 17 17 18 18 18 14 14 18 18 14 14 17 17 11 11 20 20 11 11 19 19 11 11 32 32 11 11 33 33 5 5 5 13 13 13 6 6 26 26 6 6 25 25 23 23 41 41 23 23 44 44 10 10 25 25 26 26 45 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 14 14 14 14 22 22 22 22 19 19 24 24 22 22 22 22 23 23 23 23 20 20 24 24 20 20 20 20 24 24 24 24 27 27 27 27 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 12 30 31 12 30 31 1 6 1 6 13 21 7 9 1 4 1 4 25 26 25 26 8 13 5 9 7 13 7 13 5 7 5 7 25 29 25 29 19 20 19 20 17 32 17 32 18 33 18 33 4 30 31 4 30 31 15 34 15 34 16 35 16 35 5 21 5 21 7 8 7 8 12 34 12 34 12 35 12 35 37 38 39 37 38 39 27 41 27 41 28 44 28 44 10 29 10 29 29 45 29 45 28 46 28 46 27 46 27 122.3027 0.7406 -114.7258 -54.5712 -176.1333 68.4003 0.1164 -179.8064 176.8755 -3.0473 -0.0637 179.0939 0.1542 -179.7299 0.0581 179.98 179.2673 -0.8108 179.925 -0.0412 0.7007 -179.2655 178.3202 -0.5691 0.159 -179.9571 -176.276 2.6223 -1.0988 177.7995 0.0956 -179.7998 -179.7684 0.3362 179.879 -0.1251 -0.1294 179.8665 58.3211 -121.5066 -121.9139 58.2584 -179.9118 0.9563 0.3156 -178.8163 -179.9244 2.0357 -0.1505 -178.1904 -55.4901 62.6944 -178.5152 125.1974 -116.6181 2.1723 -179.042 0.1619 0.2869 179.4908 179.206 -1.3227 -0.123 179.3483 179.8591 0.7695 -0.3052 -179.3947 -179.5183 1.6622 0.6412 -178.1784 -0.392 -179.5925 178.7325 -0.468 0.0596 -179.412 178.09 -1.3816 -31.7559 85.7777 -153.6933 147.3986 -95.0678 25.4612 -179.948 0.0417 0.0197 -179.9906 179.9857 0.0616 0.0202 -179.9039 179.9424 -0.0534 -0.0476 179.9566 -0.0295 -179.9903 179.8928 -0.0681 -179.9515 0.0317 0.0442 -179.9726 -0.002 -179.9848 179.9586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2483999999997 AuxInfo=1/0/N:21,28,26,29,17,18,15,16,25,14,19,12,11,23,27,13,20,24,22,8,9,4,5,6,7,10,1,2,3/E:(5,6)(7,8)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,27.1,28.1,29.1/rA:48O1O1O1NN2NN2NNNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3;;;s11;s4s12;s11;s11;s12s15;s12s16;s5s13;s7s8s13;s19;s1s4s6;s6;s5s7s9;s23;s23;s10s25;s26;s27s28;s14;s14;s15;s16;s17;s18;s4;s21;s21;s21;s6;s25;s8;s8;s26;s28;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.545307 0.000000 7.020257 2.162360 0.000000 2.318318 8.344269 7.218793 0.000000 8.833349 13.386593 12.566962 8.447285 0.000000 2.328500 5.971087 4.984464 2.381704 9.257679 0.000000 9.219342 14.871181 14.077649 8.852873 2.462396 10.127562 0.000000 7.941616 14.437600 13.604753 7.504983 4.176502 9.147292 2.339704 0.000000 10.902988 15.686233 14.922268 10.558817 2.366850 11.527821 2.361313 4.697116 0.000000 6.659980 1.219660 1.220966 7.251261 12.552824 4.898615 14.001170 13.507773 14.881910 0.000000 5.639562 11.641005 10.718590 5.063514 3.769261 6.438171 3.793786 2.925507 5.592028 10.676524 0.000000 3.458941 10.214780 9.212884 2.486587 6.491574 4.403509 6.506117 5.023427 8.397427 9.177638 2.805739 0.000000 6.963549 12.580590 11.706095 6.490380 2.426663 7.703118 2.454181 2.461266 4.123951 11.661619 1.468387 4.274104 0.000000 2.780506 9.691533 8.668692 1.490203 7.978267 3.739240 7.991295 6.381554 9.905612 8.637342 4.313889 1.508194 5.782251 0.000000 4.533999 10.697246 9.966328 4.473639 4.547703 5.600107 4.691001 3.755690 6.434619 9.791846 1.405838 2.425386 2.492498 3.801778 0.000000 5.747115 11.868825 10.738466 4.630798 4.668477 6.356541 4.564981 3.375523 6.395170 10.820538 1.404649 2.424189 2.490313 3.809935 2.428882 0.000000 3.271786 9.947431 9.187896 3.216202 5.878830 4.516833 5.990571 4.731925 7.804158 9.005509 2.426323 1.403390 3.770627 2.516991 1.394224 2.798946 0.000000 4.811358 11.194465 10.017224 3.429267 5.974361 5.423529 5.894910 4.439265 7.773778 10.111321 2.427726 1.401002 3.771302 2.527927 2.800595 1.396193 2.425853 0.000000 7.529535 12.345920 11.477624 7.087918 1.359921 7.957902 2.809149 3.715263 3.595017 11.466663 2.514404 5.159883 1.413194 6.635862 3.295615 3.463987 4.576914 4.701082 0.000000 7.958943 13.911494 13.079519 7.538352 2.793146 8.925016 1.378439 1.385227 3.598153 13.004443 2.521195 5.153726 1.426138 6.628438 3.471188 3.290282 4.699810 4.570452 2.425369 0.000000 6.987203 11.084148 10.170209 6.519280 2.423292 7.042819 4.299524 4.992880 4.788911 10.206721 2.961533 5.033449 2.535376 6.381799 3.422790 3.763061 4.466000 4.732438 1.491289 3.815153 0.000000 1.219449 7.247746 6.394943 1.417518 8.725460 1.425389 9.282282 8.076249 10.891130 6.234047 5.553487 3.251090 6.911288 2.475757 4.657851 5.454509 3.409542 4.433534 7.389841 8.013708 6.708870 0.000000 2.907480 4.732678 4.133012 3.737597 9.987281 1.426063 10.981623 10.127895 12.265381 3.770752 7.426848 5.596144 8.602017 4.991296 6.445882 7.532110 5.450510 6.696951 8.746355 9.838556 7.755910 2.524792 0.000000 9.558459 14.585572 13.793311 9.193835 1.390816 10.220663 1.381812 3.588359 1.381078 13.747556 4.212374 7.018011 2.744025 8.526172 5.073771 5.060261 6.434206 6.425661 2.346325 2.341592 3.698108 9.542355 10.998162 0.000000 4.299174 3.569524 2.725749 4.780811 10.743205 2.417892 11.951626 11.246443 13.071381 2.481594 8.447174 6.739746 9.555710 6.155893 7.563349 8.510087 6.657588 7.713169 9.548430 10.859124 8.412936 3.763140 1.408581 11.848782 0.000000 2.780812 4.957124 4.954242 4.405010 10.195746 2.493588 11.066428 10.188912 12.388301 4.270433 7.662455 5.936888 8.794544 5.386166 6.499944 7.957774 5.531615 7.185302 8.992567 9.946333 8.113991 3.005619 1.411873 11.134077 2.442047 0.000000 5.241346 2.319999 2.320498 6.075181 11.609646 3.698405 12.895706 12.286523 13.916746 1.487076 9.519585 7.940648 10.557131 7.389750 8.548751 9.708357 7.706483 8.972329 10.475680 11.855760 9.311649 4.934521 2.414158 12.737137 1.399008 2.783359 0.000000 4.113399 4.139271 4.723806 5.789570 11.113319 3.752522 12.092455 11.341036 13.287250 3.767056 8.841669 7.282341 9.884330 6.772038 7.639984 9.234874 6.774169 8.529092 9.980030 11.038591 9.047716 4.396388 2.427274 12.085559 2.809092 1.392512 2.404092 0.000000 5.194527 2.740938 3.575639 6.522133 11.800307 4.241852 12.981709 12.352681 14.036499 2.490044 9.719034 8.200499 10.728182 7.678626 8.606264 10.055553 7.781942 9.356376 10.693696 11.959805 9.621810 5.215234 2.816931 12.866717 2.447433 2.430549 1.397698 1.400321 0.000000 2.424532 9.782864 8.971251 2.135499 8.504475 4.005997 8.353445 6.627234 10.350839 8.803020 4.816759 2.170053 6.256473 1.119942 4.078511 4.519575 2.728972 3.350924 7.186504 6.990310 7.020825 2.603271 5.062298 8.973053 6.345455 5.184474 7.466291 6.524538 7.568796 0.000000 3.745290 10.417384 9.260642 2.105435 8.531260 4.472421 8.395371 6.652651 10.369358 9.325822 4.846142 2.183714 6.288575 1.114545 4.593707 4.052169 3.434755 2.667170 7.212264 7.027732 7.037805 3.334313 5.789127 9.003709 6.862112 6.290017 8.145462 7.676394 8.523970 1.787897 0.000000 4.881200 10.701628 10.161169 5.243324 4.364504 6.033500 4.609121 4.016354 6.179745 9.885668 2.163272 3.413896 2.704303 4.674227 1.089327 3.415122 2.158369 3.889915 3.271937 3.580016 3.433348 5.173544 6.675358 4.887995 7.785632 6.549630 8.631681 7.555374 8.552225 4.795722 5.549732 0.000000 6.780866 12.706050 11.472170 5.480777 4.582840 7.242886 4.377713 3.364944 6.104730 11.634169 2.161144 3.413356 2.699172 4.687278 3.414786 1.089669 3.888600 2.161114 3.564887 3.262021 4.013234 6.408901 8.456617 4.861225 9.360757 8.962151 10.586894 10.240450 11.006946 5.454355 4.743582 4.312647 0.000000 2.491166 9.314933 8.748020 3.196058 6.624059 4.097896 6.789708 5.567221 8.548790 8.439880 3.420003 2.163934 4.653051 2.712401 2.162559 3.893144 1.094220 3.415238 5.362345 5.549979 5.148173 2.959178 4.833041 7.204874 6.127385 4.693860 7.069002 5.892404 6.994745 2.568286 3.767980 2.492886 4.982806 0.000000 5.333248 11.571042 10.250222 3.581213 6.761801 5.740232 6.624813 5.107090 8.485132 10.442314 3.411617 2.165141 4.641676 2.742079 3.889562 2.153031 3.415580 1.088978 5.538546 5.340630 5.546678 4.811207 7.101857 7.177396 8.043289 7.719056 9.365433 9.091475 9.854338 3.660136 2.436433 4.978875 2.482726 4.317447 0.000000 3.184737 8.362540 7.022732 1.020316 8.222115 2.573122 8.799456 7.601776 10.382802 7.212819 5.034681 2.746103 6.401748 2.117331 4.665446 4.465879 3.593540 3.328565 6.877500 7.525168 6.201205 2.110328 3.996648 9.042919 4.811979 4.900673 6.176965 6.245786 6.808861 3.016647 2.470883 5.494494 5.191771 3.791036 3.345708 0.000000 7.837102 11.254165 10.366996 7.413169 2.517623 7.709451 4.798843 5.863546 4.744260 10.429306 4.052608 6.089054 3.458071 7.393247 4.475560 4.818001 5.503768 5.786114 2.163167 4.588246 1.102896 7.528507 8.314123 3.906475 8.836100 8.689805 9.647254 9.516838 9.980892 8.045011 8.056935 4.361717 4.964333 6.112657 6.551423 7.037449 0.000000 6.162705 10.246434 9.471418 5.990612 3.161106 6.305569 4.816690 5.250559 5.483501 9.408134 2.946322 4.659761 2.861669 5.931342 2.923384 3.920072 3.876023 4.673568 2.149827 4.190402 1.100244 5.982669 6.906271 4.351572 7.614459 7.155593 8.449666 8.046882 8.665887 6.465518 6.721235 2.758514 4.438397 4.380079 5.589265 5.787243 1.776423 0.000000 6.779835 10.877032 9.772811 5.971725 3.164919 6.616480 4.821972 5.217840 5.462356 9.922099 2.925879 4.634046 2.851627 5.909902 3.553001 3.315994 4.363031 4.173171 2.147332 4.181860 1.100436 6.329202 7.463184 4.349914 8.065916 7.995094 9.072462 9.011152 9.523596 6.685613 6.460055 3.871564 3.474999 5.143916 4.847437 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7.316121 7.092661 7.214456 3.189068 5.621416 9.067347 6.697166 6.141611 7.982938 7.538563 8.386393 1.784129 0.000000 5.999553 11.497451 10.331250 5.111583 4.274811 6.453865 4.866620 4.406083 6.233851 10.426734 2.177056 3.447856 2.751183 4.731314 1.095708 3.429631 2.172654 3.908558 3.096304 3.864335 3.016531 5.732004 7.451843 4.963399 8.297617 7.910527 9.418853 9.091401 9.810277 4.984983 5.593632 0.000000 7.427850 13.732415 12.198549 5.721349 4.833420 7.924662 4.216287 2.935345 6.173241 12.506559 2.179691 3.448399 2.744397 4.731280 3.431995 1.096257 3.911505 2.174937 3.853681 3.055352 4.525601 6.980733 9.286387 4.910857 10.164629 9.958019 11.517341 11.344450 12.089352 5.385865 4.716660 4.339291 0.000000 3.507113 9.583587 8.548287 2.898772 6.611708 4.159251 6.992120 5.886008 8.611070 8.506917 3.458489 2.177727 4.716344 2.760769 2.173684 3.912219 1.096631 3.429443 5.308126 5.771902 4.963065 3.288167 5.173559 7.283197 6.203178 5.565339 7.346678 6.833287 7.656584 2.857260 3.827594 2.498869 5.008133 0.000000 5.610409 12.192750 10.752829 3.885847 6.988515 6.214518 6.547001 4.864322 8.564101 10.976211 3.457563 2.178018 4.709623 2.761507 3.910540 2.174262 3.432098 1.097620 5.786680 5.254259 6.012668 5.173820 7.593532 7.244338 8.557860 8.226172 9.910387 9.636945 10.429112 3.501608 2.369419 5.006152 2.496240 4.340428 0.000000 3.250038 8.299860 6.831545 1.021365 8.412561 2.513548 8.942315 7.747328 10.545188 7.064673 5.145312 2.784026 6.535676 2.144736 4.503239 4.783423 3.332130 3.699780 7.051769 7.675142 6.423488 2.109874 3.926737 9.197324 4.690540 4.908975 6.077601 6.252099 6.778407 2.981739 2.568648 5.212708 5.619005 3.297292 3.928364 0.000000 9.227287 13.143796 11.496988 7.602191 2.532730 8.797447 4.740550 5.796668 4.725730 12.008902 4.043416 6.171799 3.407418 7.512340 4.346828 4.979527 5.435448 5.956558 2.143477 4.529228 1.101893 8.508937 9.857287 3.875265 10.240532 10.738710 11.413657 11.859349 12.197724 8.213579 8.067725 4.106001 5.205993 5.974953 6.792777 7.144871 0.000000 8.120364 12.239163 10.815702 6.844334 2.927657 7.901322 4.817747 5.526113 5.175381 11.160390 3.518702 5.461537 3.143295 6.771860 3.298641 4.760627 4.408204 5.588798 2.167576 4.381383 1.106710 7.555423 8.857841 4.170353 9.349409 9.578665 10.450491 10.657128 11.085353 7.293712 7.518107 2.706513 5.305203 4.739256 6.588453 6.568968 1.777256 0.000000 7.492214 11.903914 10.287566 5.816432 3.338476 7.144734 4.874677 5.159214 5.653036 10.730439 2.706782 4.409465 2.752327 5.715013 2.830449 3.562183 3.734723 4.318188 2.184652 4.158483 1.101911 6.766685 8.280297 4.480319 8.779094 9.150470 10.015134 10.341580 10.763244 6.439788 6.290053 2.873392 4.045599 4.330151 5.198241 5.396174 1.803956 1.785607 0.000000 3.247382 6.106794 4.700538 2.459349 9.933909 1.022277 10.742196 9.690712 12.172642 4.870406 6.971257 4.743177 8.287912 3.932713 6.061970 6.846834 4.893477 5.835599 8.603381 9.521641 7.724727 2.089235 2.068814 10.858549 2.519994 3.379938 3.922970 4.521900 4.770481 4.352729 4.434917 6.491242 7.736174 4.403537 6.110556 2.195303 8.366891 7.639436 6.757453 0.000000 4.932594 3.937088 2.382191 4.762938 11.630577 2.669357 12.710161 11.842281 13.934586 2.654262 9.035904 7.012992 10.250129 6.231025 8.037589 9.047798 6.976255 8.118046 10.365732 11.558096 9.288201 4.079790 2.205885 12.677512 1.095080 3.463634 2.158239 3.914102 3.446529 6.534801 6.720377 8.274778 9.936193 6.336099 8.411472 4.483982 9.795847 9.065503 8.391962 2.323311 0.000000 7.828950 14.703907 13.459414 6.777326 4.802282 8.897646 3.262149 1.016255 5.588718 13.564948 2.604377 4.285567 2.694306 5.580120 3.563146 2.572389 4.290938 3.511076 4.089870 2.096135 5.224403 7.761246 10.120649 4.405940 11.181749 10.487012 12.425851 11.821551 12.753484 5.775763 5.798954 4.130875 2.545334 5.219383 4.058212 7.001789 6.083109 5.672216 5.150670 8.967085 11.166607 0.000000 9.558949 16.355229 15.093450 8.527616 4.697291 10.622063 2.464647 1.017522 4.693183 15.221594 3.955117 6.031388 3.370990 7.347106 4.996736 4.094003 5.930843 5.193290 4.487653 2.060893 5.896195 9.508201 11.831942 3.825860 12.870448 12.187129 14.104961 13.500957 14.430934 7.528559 7.536183 5.329622 3.756125 6.823352 5.658421 8.710943 6.583979 6.370928 6.098564 10.668689 12.834113 1.768170 0.000000 2.159423 6.104234 6.080850 4.143200 11.678155 2.743910 12.062168 10.675289 13.716952 5.377175 8.455576 6.046173 9.807249 4.973543 7.278652 8.478883 5.988810 7.397258 10.370577 10.799516 9.780564 2.759158 2.174117 12.396769 3.436988 1.091374 3.892696 2.187635 3.456436 4.468971 5.629759 7.517294 9.494150 5.114802 7.734686 4.818138 10.654818 9.435308 9.018215 3.746722 4.364123 9.834963 11.528852 0.000000 4.665690 4.859453 5.770392 6.528824 13.759615 4.660053 14.305969 13.032677 15.829095 4.661970 10.775696 8.501800 12.059875 7.467005 9.517242 10.907167 8.312642 9.869939 12.496380 13.092222 11.781918 5.139223 3.438725 14.550097 3.914641 2.162677 3.407402 1.094823 2.169011 6.969875 8.098277 9.597510 11.940347 7.349499 10.224879 7.063004 12.595067 11.306946 11.075008 5.490264 5.008925 12.225168 13.881064 2.506549 0.000000 6.355266 2.450082 3.988481 7.638471 14.681822 5.366783 15.576232 14.535678 16.885490 2.705117 11.991548 9.835008 13.221998 8.863947 10.745812 12.156769 9.611910 11.164265 13.442905 14.408735 12.488592 6.367715 3.952443 15.638831 3.453339 3.465567 2.174158 2.200452 1.092175 8.632254 9.461600 10.778537 13.167788 8.671492 11.517792 7.866884 13.140365 12.004237 11.752711 5.836189 4.328160 13.789363 15.454440 4.376555 2.537436 0.000000 12.486386 17.378134 15.891334 11.125677 2.504699 12.679212 3.260433 5.567577 1.015949 16.279481 6.171925 9.031816 4.696213 10.552821 6.948419 7.074215 8.343027 8.450857 3.867583 4.383981 4.803236 12.066383 13.769468 2.067466 14.377445 14.416270 15.534614 15.574159 16.128564 11.031800 11.010262 6.606252 6.840606 9.025251 9.198130 10.907856 4.558277 5.146831 5.768373 12.430405 14.077060 6.453473 5.671737 14.098491 16.139020 17.069093 0.000000 12.600317 18.144833 16.713383 11.326210 3.265930 13.083844 2.517463 4.733312 1.015770 17.029347 6.178330 9.026104 4.712706 10.540827 7.111790 6.914020 8.475102 8.312180 4.400903 3.874249 5.689913 12.301081 14.225270 2.074056 14.974655 14.778287 16.165194 15.991179 16.674488 10.931953 10.912920 6.905645 6.550334 9.240717 8.971907 11.221202 5.702901 6.099393 6.523853 12.920016 14.749226 5.723092 4.543734 14.340946 16.489224 17.644143 1.775417 0.000000 0.3828331 0.0429461 0.0402199 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= 291 291 291 291 291 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 22578 NPrTT= 117069 LenC2= 15524 LenP2D= 47466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.86D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 295 295 295 295 295 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1341.98573296888 -1342.10392604228 -0.118193073407 -1329.48156587779 12.622360164496 -1342.15593394316 -12.674368065375 -1340.27785567742 1.878078265744 -1342.56590307449 -2.288047397073 -1342.59768141869 -0.031778344196 -1342.61290348097 -0.015222062285 -1342.61664883191 -0.003745350934 -1342.61828929848 -0.001640466574 -1342.61836749173 -0.000078193246 -1342.61838065372 -0.000013161987 -1342.61825581679 0.000124836924 -1342.61825752132 -0.000001704526 -1342.61825768283 -0.000000161513 -1342.61826824259 -0.000010559759 -1342.61826894930 -0.000000706712 -1342.61826904946 -0.000000100164 -1342.61826906742 -0.000000017960 -1342.61826906789 -0.000000000463 -1342.61826906792 -0.000000000031 -1342.61826906798 -0.000000000065 -1342.61826907 22 1.337441077363e+03 -8.049380247166e+03 2.910740441901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74293337e+00 1.48597993e+00 5.85790701e-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 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 7 7 7 7 7 7 7 6 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 1 1 1 1 1 -0.009297869 0.014786465 -0.061076950 0.065774041 -0.043734551 -0.053726789 -0.008276104 -0.002044736 0.095755091 0.000684352 -0.004506112 -0.014403700 -0.020357176 -0.005490842 -0.002839369 -0.001384273 0.004621304 -0.005680799 0.002097468 -0.007154827 0.004816938 0.003796554 -0.005533855 -0.002924369 0.006812647 0.002780843 -0.003497022 -0.048895106 0.038964075 -0.035452272 -0.005202626 -0.001624002 -0.000865329 0.006494610 0.009575120 0.001061049 -0.005813676 -0.002515097 -0.000169521 0.006867129 0.016617217 0.000999643 0.001719815 -0.002723698 -0.004242623 -0.004608696 0.000770199 0.005575634 0.007510824 -0.001422485 -0.009858327 -0.000584429 0.003341344 0.005755637 -0.009980097 -0.001080070 -0.005591454 -0.014447647 -0.005661702 -0.000720558 0.010909930 -0.008758924 0.004570879 0.011407755 -0.010631593 0.069307660 -0.011916646 0.004626560 0.011685106 0.012048339 0.009366314 0.002050003 0.000729897 -0.000874769 0.005351984 -0.012981262 0.010345033 -0.010649691 -0.004103816 0.003442841 -0.000639309 0.005373004 -0.003089617 -0.006239599 0.010507178 -0.006931954 -0.009707865 0.002541916 -0.007441723 0.009362327 -0.000714050 -0.005135456 -0.002792836 -0.001212818 -0.002361739 -0.003413968 -0.003311583 -0.000547892 0.002239145 0.000701108 0.001181480 -0.000371916 0.001156066 0.004211534 0.004007172 0.003301409 -0.001416178 0.004114292 -0.004608371 0.001721765 -0.001612058 0.003365903 0.001616854 -0.001048266 0.002556560 0.002801613 0.002181612 -0.001658201 0.001111808 -0.000798718 0.000325344 -0.000584982 0.000807932 0.009521223 0.005647654 0.002418782 -0.009134528 -0.002121646 -0.000994912 0.004266533 -0.003697629 0.005085096 -0.000238825 0.000293844 -0.001388575 0.000271467 -0.000392699 0.001768951 0.004532880 -0.007395358 0.003841114 -0.006546153 0.007050268 -0.002049254 0.095755091 0.016048318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1342.64503756260 -1342.64519258935 -0.000155026746 -1342.64519298456 -0.000000395211 -1342.64532263057 -0.000129646010 -1342.64528351009 0.000039120479 -1342.64533040799 -0.000046897898 -1342.64532796634 0.000002441644 -1342.64533039023 -0.000002423889 -1342.64533377901 -0.000003388776 -1342.64533377967 -0.000000000665 -1342.64533377983 -0.000000000158 -1342.64533377994 -0.000000000107 -1342.64533378 12 1.336381662902e+03 -7.910647856475e+03 2.841952585234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 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. Fock matrices will be formed incrementally for 20 cycles. 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 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-0.053546 -0.047451 -0.041313 -0.015662 -0.002157 0.011643 0.049318 0.063650 0.069703 0.072289 0.076172 0.082700 0.083785 0.089266 0.094001 0.102417 0.107333 0.110113 0.114438 0.122116 0.127301 0.130228 0.133711 0.134512 0.137242 0.139680 0.145839 0.149943 0.156651 0.160505 0.169077 0.174040 0.178752 0.182568 0.187248 0.193573 0.195515 0.203450 0.212140 0.218213 0.220025 0.231697 0.233821 0.241710 0.247194 0.250797 0.253763 0.258734 0.260708 0.266551 0.274882 0.276262 0.279240 0.281824 0.286557 0.290579 0.297075 0.305945 0.308771 0.310480 0.312463 0.317287 0.323682 0.330697 0.335820 0.337213 0.339009 0.339953 0.346219 0.356694 0.357634 0.361659 0.364659 0.370030 0.373378 0.378507 0.380809 0.382478 0.386540 0.390020 0.397458 0.398236 0.400457 0.403009 0.406313 0.417311 0.418566 0.425939 0.430426 0.437539 0.444106 0.451524 0.452575 0.453416 0.465165 0.479269 0.485772 0.486988 0.498873 0.502325 0.509053 0.518164 0.531837 0.536284 0.543477 0.548692 0.556492 0.561153 0.564144 0.569732 0.580287 0.582496 0.591878 0.604871 0.607002 0.612986 0.625733 0.628549 0.632156 0.638022 0.644314 0.659849 0.664550 0.674093 0.677255 0.683011 0.690922 0.707548 0.729013 0.731771 0.736002 0.741840 0.769324 0.779740 0.784985 0.786652 0.790820 0.795530 0.804653 0.821380 0.826563 0.838179 0.853096 0.854475 0.870977 0.874488 0.894694 0.903537 0.914526 0.924559 0.932725 0.936889 0.954056 0.964930 0.966078 0.972183 0.986566 0.998801 1.026794 1.027722 1.038371 1.056448 1.067834 1.083341 1.092752 1.103242 1.106912 1.120189 1.129229 1.133905 1.155952 1.174520 1.187849 1.196853 1.217234 1.227663 1.258113 1.289894 1.298600 1.315849 1.354959 1.364439 1.375644 1.387502 1.423985 1.429805 1.462104 1.489434 1.500178 1.531520 1.547195 1.698568 1.747889 22.251825 22.313305 22.379192 22.441742 22.481332 22.533445 22.540492 22.560189 22.569105 22.581399 22.619567 22.636797 22.639757 22.660887 22.666473 22.715974 22.741103 22.747646 22.778017 31.341746 31.452824 31.459801 31.477394 31.497324 31.561954 31.569851 41.447786 41.537058 41.553665 29.116784 29.116909 29.117609 22.046873 22.044988 22.045936 22.045654 22.045920 22.045688 22.045612 15.959951 15.957905 15.956617 15.957050 15.954628 15.957516 15.956077 15.953096 15.954644 15.955223 15.954512 15.955350 15.954316 15.954632 15.954221 15.954292 15.954173 15.953032 15.955069 2.497235 2.323285 2.819728 1.823646 2.174006 1.942939 1.917728 1.903185 1.653390 1.589240 2.014721 1.789625 1.686613 1.683801 1.639616 1.668298 1.554315 1.924614 1.684515 1.749603 1.676533 1.621172 1.465452 1.568043 1.603125 1.578288 1.587432 1.422970 2.038189 1.512275 1.321431 1.706427 1.426214 1.534332 1.633080 2.127049 1.388165 1.557835 1.501407 1.861503 1.456607 1.615086 1.307807 1.273543 1.116529 1.420581 1.220290 1.832037 1.536087 1.064014 1.279318 1.489435 1.483705 1.430734 1.207107 1.192562 1.466365 1.352201 1.364356 1.477677 2.407163 1.352398 1.312587 2.384456 1.738654 1.723108 1.226794 2.587210 2.124087 1.911029 1.605288 1.753003 1.863667 1.620041 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2.199275 2.342846 2.715443 2.476957 3.042891 2.532690 2.306436 2.444331 2.655863 2.850023 2.142449 2.239383 2.537904 2.430117 2.261713 2.628847 2.113938 2.420839 2.069239 2.265843 2.325701 2.311442 2.299417 2.099024 2.434358 2.521863 2.609474 2.504193 2.908609 2.558852 2.642195 2.477646 2.414998 2.734700 2.702743 2.756716 2.486101 2.744402 2.702721 2.841913 2.826426 2.722643 2.885324 3.176001 2.930386 2.967936 2.926955 2.923033 2.922997 2.834753 2.970087 2.952772 3.078446 2.770690 2.829490 2.952477 2.766806 2.801602 2.760324 2.710060 2.691234 2.685678 2.798632 2.868154 2.670551 2.745864 2.705256 2.643518 2.891167 2.812576 2.853833 3.374854 3.114174 3.579151 3.614201 3.333385 3.210432 3.441664 3.126752 3.634252 3.753542 4.012624 4.820305 5.027166 5.339020 57.410286 57.410067 57.394859 57.399077 57.409947 57.409015 57.406759 57.407644 57.409660 57.409105 57.394471 57.397720 57.388806 57.396147 57.398104 57.398845 57.389720 57.382898 57.382349 80.066714 80.072096 80.070871 80.072722 80.073418 80.070578 80.072325 105.851768 105.846016 105.838453 1.336381662902D+03 PT17803.800S 2018-04-18T02:44:02.000+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 40 41 42 43 44 45 46 47 48 O O O N N N N N N N C 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 H H H H H -0.266260 -0.181446 -0.189731 -0.374988 -0.103267 -0.513605 -0.117375 -0.612616 -0.576706 0.029570 0.249649 0.473622 0.069682 -0.589361 -0.410156 -0.387378 -0.372512 -0.425390 0.111638 0.101528 -0.802286 0.302264 0.524296 -0.056406 -0.611730 -0.339931 0.395686 -0.180451 -0.401196 0.260087 0.233486 0.260220 0.259530 0.278904 0.239138 0.283173 0.255081 0.245067 0.234832 0.303136 0.278666 0.322941 0.319123 0.316862 0.239884 0.283072 0.322393 0.319262 0.00000 -14.04645 -14.01564 -14.00842 -13.98569 -13.97920 -10.05163 -9.99520 -9.98666 -9.98602 -9.97810 -9.95305 -9.94967 -9.93978 -9.93301 -9.93268 -9.93121 -9.93000 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0.16908 0.17404 0.17875 0.18257 0.18725 0.19357 0.19552 0.20345 0.21214 0.21821 0.22003 0.23170 0.23382 0.24171 0.24719 0.25080 0.25376 0.25873 0.26071 0.26655 0.27488 0.27626 0.27924 0.28182 0.28656 0.29058 0.29707 0.30594 0.30877 0.31048 0.31246 0.31729 0.32368 0.33070 0.33582 0.33721 0.33901 0.33995 0.34622 0.35669 0.35763 0.36166 0.36466 0.37003 0.37338 0.37851 0.38081 0.38248 0.38654 0.39002 0.39746 0.39824 0.40046 0.40301 0.40631 0.41731 0.41857 0.42594 0.43043 0.43754 0.44411 0.45152 0.45257 0.45342 0.46517 0.47927 0.48577 0.48699 0.49887 0.50233 0.50905 0.51816 0.53184 0.53628 0.54348 0.54869 0.55649 0.56115 0.56414 0.56973 0.58029 0.58250 0.59188 0.60487 0.60700 0.61299 0.62573 0.62855 0.63216 0.63802 0.64431 0.65985 0.66455 0.67409 0.67725 0.68301 0.69092 0.70755 0.72901 0.73177 0.73600 0.74184 0.76932 0.77974 0.78499 0.78665 0.79082 0.79553 0.80465 0.82138 0.82656 0.83818 0.85310 0.85448 0.87098 0.87449 0.89469 0.90354 0.91453 0.92456 0.93272 0.93689 0.95406 0.96493 0.96608 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1S|2S|47 H 1S|2S|48 H 1S|2S 1.13250 0.85922 0.97029 0.85969 1.25625 1.09657 1.03584 0.43942 0.36818 0.27397 1.13276 0.85882 0.99169 0.93008 0.92540 1.15145 1.20855 0.22936 0.38955 0.38620 1.13276 0.85883 0.99050 0.92995 1.25374 1.11733 0.91614 0.40938 0.37435 0.23143 1.15912 0.83122 0.81845 0.71447 0.99388 1.09998 1.02440 0.19671 0.35334 0.22438 1.15970 0.83038 0.88046 0.73667 0.90776 1.11239 0.92761 -0.07551 0.31011 0.30238 1.15908 0.83120 0.81707 0.74757 1.00370 1.10251 1.02671 0.21461 0.34932 0.24951 1.15963 0.83048 0.87549 0.71781 1.05542 0.95730 0.95367 0.21013 0.03059 0.32261 1.15905 0.83132 0.81805 0.74722 1.00500 0.97334 1.17747 0.21062 0.21183 0.50318 1.15906 0.83135 0.82191 0.72431 0.96950 0.99918 1.18732 0.19244 0.19519 0.51235 1.15967 0.83046 0.89529 0.64896 0.96723 0.97859 0.96022 0.14310 0.25654 0.14207 1.17437 0.81385 0.74825 0.49287 0.89783 0.86113 0.83437 -0.10068 0.00363 -0.01141 1.17440 0.81401 0.75392 0.40395 0.88798 0.85777 0.83801 -0.11929 -0.06644 -0.02868 1.17418 0.81398 0.73462 0.43444 0.87529 0.90021 0.87821 -0.08255 -0.04082 0.26353 1.17426 0.81418 0.72650 0.71166 0.81045 0.86929 0.97643 0.04793 0.13668 0.25144 1.17440 0.81394 0.75161 0.56709 0.89875 0.87397 0.83563 0.05211 0.20267 0.20915 1.17438 0.81397 0.74828 0.57217 0.91752 0.85925 0.83600 0.17961 0.13437 0.19474 1.17438 0.81399 0.74974 0.57130 0.92089 0.86035 0.83293 0.16939 0.10576 0.18369 1.17439 0.81402 0.74953 0.56415 0.90399 0.87014 0.83805 0.09137 0.23178 0.20938 1.17449 0.81389 0.76764 0.40498 0.87915 0.90466 0.74557 -0.06854 0.08799 0.19165 1.17445 0.81399 0.77495 0.29363 0.91041 0.84729 0.77677 0.10019 -0.00162 0.18447 1.17419 0.81426 0.72534 0.71892 0.90162 0.91510 0.91977 0.17884 0.20873 0.22010 1.17447 0.81441 0.79268 0.11608 0.83978 0.81040 0.84547 0.11451 0.12740 0.06210 1.17440 0.81409 0.76714 0.30281 0.81608 0.85514 0.89827 -0.04891 0.02452 -0.13295 1.17443 0.81431 0.78381 0.24040 0.86908 0.87437 0.78823 0.08165 0.23028 0.19548 1.17428 0.81404 0.74405 0.59813 0.88519 0.84513 0.91365 0.20696 0.20575 0.21322 1.17437 0.81406 0.75555 0.57030 0.90808 0.84191 0.86612 0.09106 0.20476 0.12549 1.17440 0.81397 0.77029 0.34802 0.86905 0.81280 0.88965 -0.10561 0.09590 -0.09525 1.17441 0.81410 0.75582 0.54340 0.88371 0.82002 0.90269 -0.01099 0.13209 0.15448 1.17436 0.81409 0.75347 0.56064 0.92765 0.82597 0.86732 0.17576 0.17370 0.12040 0.50210 0.22879 0.51424 0.25565 0.51528 0.24100 0.51505 0.21582 0.51437 0.23769 0.51575 0.25059 0.49640 0.21240 0.50687 0.24278 0.50699 0.25787 0.50956 0.25868 0.49790 0.20161 0.50619 0.21564 0.49028 0.16799 0.48848 0.18678 0.50291 0.17736 0.51382 0.24748 0.50671 0.20673 0.48905 0.18346 0.48986 0.18570 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N N N N N N N C 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 H H H H H -0.291942 -0.203864 -0.214405 -0.415945 -0.091943 -0.501285 -0.113131 -0.637085 -0.592615 0.017858 0.285783 0.484365 0.048906 -0.518828 -0.379322 -0.430299 -0.382416 -0.446799 0.098525 0.125462 -0.776857 0.302703 0.529407 -0.052051 -0.600401 -0.351689 0.426777 -0.169720 -0.393376 0.269115 0.230118 0.243725 0.269129 0.247946 0.233658 0.291201 0.250345 0.235147 0.231759 0.300492 0.278178 0.341725 0.324738 0.319729 0.238696 0.286560 0.327488 0.324439 0.00000 -2.07521994e+00 1.36584186e+00 2.39610610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2747 3.4716 0.6090 6.3439 -202.2739 -170.7005 -165.3987 14.4075 -7.8333 8.4024 -22.8162 8.7572 14.0590 14.4075 -7.8333 8.4024 -716.1711 12.3698 -5.6427 -138.6292 170.6823 -160.4018 27.0463 13.2274 1.2686 30.2905 -30153.2525 -2766.7042 -890.2928 2171.2905 -455.9172 -202.3627 198.6579 250.8253 151.2919 -5359.2942 -4952.7382 -629.8043 198.2429 79.5477 -45.4524 0 -1342.6453338 7.726E-9 1.204E-5 -16.9632792,6.5107564,10.4525228,10.7116393,-5.8238418,6.2469611 C01[X(C19H19N7O3)] -2.0752199 1.3658419 0.2396106 @ -0.000002604 -0.000004037 0.000004301 -0.000006893 0.000005805 -0.000002265 -0.000001974 0.000007231 -0.000007949 -0.000012414 0.000018584 -0.000001721 -0.000015415 0.000004500 -0.000001588 0.000011770 -0.000016940 -0.000003487 -0.000002925 0.000011478 0.000011553 0.000009031 -0.000012997 -0.000019447 0.000001309 0.000003224 -0.000004261 0.000027205 -0.000042496 0.000032035 -0.000009021 0.000003269 0.000010916 -0.000020327 0.000019666 0.000029701 0.000001930 -0.000004363 -0.000007173 0.000012776 -0.000003934 0.000000765 0.000022959 -0.000007284 -0.000005067 -0.000010105 -0.000010593 -0.000015379 -0.000010105 -0.000006734 -0.000005475 0.000021162 -0.000008376 -0.000003083 0.000004250 0.000008959 0.000015801 -0.000009533 0.000011067 0.000011227 0.000003597 0.000004000 -0.000023796 0.000005937 0.000013393 -0.000004197 -0.000015444 0.000014664 -0.000001170 0.000014480 -0.000011588 -0.000017391 0.000020179 -0.000016240 0.000009762 0.000001123 -0.000006097 -0.000005439 -0.000049634 0.000046624 -0.000032635 -0.000001967 0.000001508 0.000002149 0.000021907 -0.000016168 0.000012284 0.000008574 -0.000006751 0.000001991 -0.000004124 0.000002698 -0.000001444 -0.000003207 0.000002478 0.000000439 0.000003193 0.000000325 0.000008747 -0.000000852 -0.000004641 -0.000000496 -0.000001310 0.000002101 0.000000010 -0.000004646 -0.000010588 -0.000004325 -0.000005063 -0.000000058 -0.000003574 0.000008175 -0.000007126 0.000007650 0.000001433 0.000003639 0.000002125 -0.000004064 -0.000000814 -0.000000188 0.000003400 0.000000120 -0.000001142 -0.000005575 0.000003633 0.000008276 -0.000004165 0.000000458 0.000004625 0.000003311 0.000002969 0.000003672 0.000000232 0.000002250 0.000000645 -0.000001977 0.000002512 -0.000006109 -0.000002099 -0.000000041 0.000001504 -0.000002489 0.000000711 -0.000001377 374.2483999999997 AuxInfo=1/0/N:21,28,26,29,17,18,15,16,25,14,19,12,11,23,27,13,20,24,22,8,9,4,5,6,7,10,1,2,3/E:(5,6)(7,8)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,27.1,28.1,29.1/rA:48O1O1O1NN2NN2NNNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3;;;s11;s4s12;s11;s11;s12s15;s12s16;s5s13;s7s8s13;s19;s1s4s6;s6;s5s7s9;s23;s23;s10s25;s26;s27s28;s14;s14;s15;s16;s17;s18;s4;s21;s21;s21;s6;s25;s8;s8;s26;s28;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000295930 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H19N7O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.2483999999997 0 1 AuxInfo=1/0/N:21,28,26,29,17,18,15,16,25,14,19,12,11,23,27,13,20,24,22,8,9,4,5,6,7,10,1,2,3/E:(5,6)(7,8)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,27.1,28.1,29.1/rA:48O1O1O1NN2NN2NNNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3;;;s11;s4s12;s11;s11;s12s15;s12s16;s5s13;s7s8s13;s19;s1s4s6;s6;s5s7s9;s23;s23;s10s25;s26;s27s28;s14;s14;s15;s16;s17;s18;s4;s21;s21;s21;s6;s25;s8;s8;s26;s28;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13810.inp" -scrdir="/scratch/" chk=000295930-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 000295930 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 16 16 16 14 14 14 14 14 14 14 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000049 0.084645 0.024852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.599503e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2389.6683220097 328 772 328 103 103 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2483999999997 AuxInfo=1/0/N:21,28,26,29,17,18,15,16,25,14,19,12,11,23,27,13,20,24,22,8,9,4,5,6,7,10,1,2,3/E:(5,6)(7,8)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,27.1,28.1,29.1/rA:48O1O1O1NN2NN2NNNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3;;;s11;s4s12;s11;s11;s12s15;s12s16;s5s13;s7s8s13;s19;s1s4s6;s6;s5s7s9;s23;s23;s10s25;s26;s27s28;s14;s14;s15;s16;s17;s18;s4;s21;s21;s21;s6;s25;s8;s8;s26;s28;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.715712 0.000000 7.125167 2.279643 0.000000 2.337526 8.372520 7.145120 0.000000 10.053231 15.011955 13.517968 8.639024 0.000000 2.366058 6.043468 4.996087 2.341784 10.183817 0.000000 10.229592 16.199452 14.805893 8.971049 2.446143 10.848418 0.000000 8.707651 15.381850 14.092717 7.596285 4.167576 9.670234 2.322525 0.000000 12.025763 17.306522 15.848474 10.700675 2.340109 12.373703 2.339495 4.661850 0.000000 6.754016 1.290361 1.293195 7.197030 13.888118 4.897835 15.061376 14.239683 16.193007 0.000000 6.575692 12.624080 11.235719 5.161003 3.828627 7.067544 3.818040 2.938222 5.617087 11.455899 0.000000 3.991895 10.635468 9.364805 2.498238 6.627106 4.687285 6.594709 5.102298 8.491314 9.464276 2.874710 0.000000 7.996355 13.783286 12.362677 6.613799 2.449896 8.427128 2.464897 2.468208 4.126074 12.627568 1.491363 4.366064 0.000000 2.855212 9.771044 8.612684 1.473404 8.134910 3.729862 8.092658 6.472489 10.015508 8.623271 4.399222 1.524578 5.890559 0.000000 5.545266 11.463947 10.211600 4.406401 4.542831 6.055932 4.858574 4.012415 6.488495 10.339991 1.424473 2.458606 2.544037 3.857648 0.000000 6.443912 12.783173 11.325461 4.817088 4.849752 6.977581 4.494417 3.146641 6.452435 11.576332 1.423629 2.460427 2.536546 3.859466 2.435884 0.000000 4.169512 10.426809 9.238432 3.070589 5.915187 4.791531 6.148677 4.966502 7.873788 9.298579 2.469525 1.418747 3.839845 2.559982 1.409075 2.815626 0.000000 5.301991 11.860070 10.455280 3.631885 6.156629 5.910846 5.866944 4.297656 7.846622 10.654685 2.469488 1.415881 3.836481 2.557361 2.812972 1.412428 2.434464 0.000000 8.715650 13.813086 12.324298 7.267913 1.371143 8.841483 2.800218 3.715466 3.579784 12.671186 2.567775 5.288877 1.423433 6.786137 3.239697 3.672304 4.580874 4.898708 0.000000 8.919013 15.087810 13.717130 7.659968 2.789371 9.596597 1.366114 1.379953 3.571345 13.940126 2.552061 5.251343 1.443578 6.739158 3.665400 3.195627 4.877291 4.536139 2.427409 0.000000 8.298990 12.669178 11.116504 6.775755 2.431486 8.061545 4.312204 5.040632 4.770144 11.533356 3.067537 5.226498 2.580349 6.602740 3.266751 4.143240 4.409968 5.095829 1.514985 3.855458 0.000000 1.268098 7.337845 6.403997 1.392557 9.583262 1.411853 9.967526 8.593736 11.664579 6.244388 6.191130 3.600504 7.617587 2.499797 5.218844 6.018257 3.848647 4.874300 8.223350 8.667422 7.661385 0.000000 2.982340 4.816288 4.175011 3.707765 11.296586 1.416226 12.033065 10.889791 13.499040 3.783470 8.303552 5.991919 9.625882 5.016168 7.189185 8.311089 5.956776 7.268543 9.980365 10.803114 9.138347 2.536615 0.000000 10.672699 16.101560 14.651505 9.333835 1.372170 11.043547 1.368280 3.562886 1.376939 14.973871 4.240162 7.114467 2.749166 8.638719 5.140682 5.108774 6.514845 6.492039 2.333597 2.321983 3.692263 10.307720 12.189508 0.000000 4.380207 3.640450 2.757234 4.733944 11.921771 2.418580 12.878839 11.899773 14.191212 2.480330 9.180644 7.031138 10.437387 6.147057 8.091178 9.221943 6.954976 8.240944 10.639055 11.696179 9.641426 3.770522 1.417935 12.915423 0.000000 2.890057 5.032599 5.016885 4.431647 11.975923 2.503294 12.553397 11.293317 14.099454 4.285929 8.896404 6.542008 10.225979 5.501502 7.707834 8.946556 6.449743 7.885083 10.670672 11.311919 9.939077 3.063668 1.425506 12.789999 2.454233 0.000000 5.347848 2.381749 2.383856 6.050476 13.108211 3.709072 14.104463 13.143936 15.373802 1.484636 10.450833 8.327978 11.682969 7.419559 9.297952 10.552550 8.178900 9.578900 11.850778 12.938273 10.826177 4.965018 2.435983 14.117439 1.407458 2.801383 0.000000 4.247438 4.190215 4.793340 5.829139 13.161228 3.773609 13.818203 12.612870 15.295095 3.773551 10.212240 7.933580 11.503160 6.911320 8.978259 10.323017 7.768121 9.286384 11.883589 12.603439 11.092213 4.470920 2.453106 14.009514 2.819880 1.411028 2.409622 0.000000 5.335281 2.782240 3.656174 6.548032 13.716776 4.275528 14.573773 13.506455 15.923164 2.498015 10.952136 8.760122 12.204897 7.786054 9.729924 11.084799 8.572191 10.081019 12.457500 13.390069 11.527331 5.287326 2.860594 14.659557 2.473610 2.464656 1.411095 1.410034 0.000000 2.317510 9.803298 8.885009 2.063274 8.658377 3.890505 8.462401 6.715415 10.454534 8.734219 4.902914 2.183579 6.367766 1.105812 4.224549 4.488353 2.902929 3.269208 7.334399 7.106401 7.237896 2.495240 4.987029 9.085922 6.264472 5.180024 7.422610 6.557867 7.587029 0.000000 3.556583 10.308167 9.083386 2.123490 8.639351 4.326764 8.445861 6.714844 10.434455 9.146784 4.887219 2.167003 6.351260 1.107498 4.625437 4.041837 3.465402 2.631346 7.316121 7.092661 7.214456 3.189067 5.621416 9.067346 6.697165 6.141611 7.982938 7.538563 8.386393 1.784129 0.000000 5.999553 11.497450 10.331249 5.111582 4.274812 6.453865 4.866621 4.406084 6.233851 10.426734 2.177057 3.447856 2.751183 4.731313 1.095709 3.429631 2.172654 3.908559 3.096305 3.864336 3.016531 5.732004 7.451843 4.963399 8.297617 7.910527 9.418853 9.091401 9.810277 4.984982 5.593632 0.000000 7.427849 13.732416 12.198549 5.721349 4.833420 7.924662 4.216286 2.935345 6.173240 12.506559 2.179691 3.448399 2.744397 4.731280 3.431995 1.096257 3.911505 2.174937 3.853681 3.055352 4.525602 6.980733 9.286388 4.910856 10.164630 9.958019 11.517341 11.344451 12.089352 5.385865 4.716660 4.339292 0.000000 3.507113 9.583587 8.548287 2.898771 6.611709 4.159251 6.992120 5.886009 8.611070 8.506918 3.458489 2.177727 4.716344 2.760768 2.173684 3.912218 1.096631 3.429443 5.308127 5.771902 4.963065 3.288167 5.173559 7.283197 6.203178 5.565339 7.346678 6.833287 7.656584 2.857260 3.827594 2.498869 5.008133 0.000000 5.610409 12.192750 10.752829 3.885847 6.988514 6.214518 6.547001 4.864322 8.564100 10.976211 3.457563 2.178017 4.709623 2.761507 3.910539 2.174262 3.432098 1.097620 5.786680 5.254259 6.012668 5.173819 7.593532 7.244338 8.557860 8.226172 9.910387 9.636945 10.429112 3.501608 2.369420 5.006152 2.496240 4.340427 0.000000 3.250038 8.299860 6.831544 1.021365 8.412561 2.513548 8.942316 7.747329 10.545188 7.064673 5.145312 2.784026 6.535676 2.144736 4.503239 4.783422 3.332130 3.699780 7.051769 7.675142 6.423489 2.109873 3.926737 9.197324 4.690540 4.908976 6.077601 6.252099 6.778407 2.981738 2.568648 5.212708 5.619006 3.297292 3.928364 0.000000 9.227286 13.143796 11.496987 7.602190 2.532731 8.797447 4.740550 5.796668 4.725730 12.008902 4.043416 6.171799 3.407418 7.512339 4.346828 4.979527 5.435448 5.956558 2.143476 4.529228 1.101893 8.508937 9.857287 3.875265 10.240532 10.738710 11.413657 11.859349 12.197724 8.213579 8.067725 4.106001 5.205993 5.974954 6.792777 7.144871 0.000000 8.120364 12.239163 10.815702 6.844333 2.927657 7.901322 4.817747 5.526113 5.175381 11.160390 3.518702 5.461538 3.143295 6.771860 3.298642 4.760627 4.408205 5.588798 2.167576 4.381384 1.106710 7.555423 8.857840 4.170353 9.349409 9.578666 10.450491 10.657129 11.085353 7.293713 7.518107 2.706513 5.305203 4.739257 6.588453 6.568968 1.777257 0.000000 7.492214 11.903915 10.287566 5.816432 3.338476 7.144735 4.874677 5.159215 5.653035 10.730440 2.706781 4.409466 2.752327 5.715014 2.830450 3.562183 3.734724 4.318188 2.184651 4.158482 1.101911 6.766685 8.280298 4.480319 8.779095 9.150471 10.015134 10.341581 10.763245 6.439788 6.290054 2.873392 4.045600 4.330151 5.198241 5.396175 1.803955 1.785607 0.000000 3.247382 6.106794 4.700537 2.459349 9.933909 1.022276 10.742196 9.690712 12.172641 4.870406 6.971257 4.743177 8.287912 3.932713 6.061970 6.846834 4.893477 5.835599 8.603381 9.521641 7.724727 2.089234 2.068813 10.858549 2.519994 3.379938 3.922970 4.521900 4.770481 4.352729 4.434916 6.491242 7.736174 4.403536 6.110556 2.195303 8.366891 7.639437 6.757454 0.000000 4.932595 3.937088 2.382190 4.762938 11.630577 2.669357 12.710161 11.842281 13.934586 2.654262 9.035904 7.012992 10.250129 6.231025 8.037588 9.047797 6.976255 8.118046 10.365732 11.558096 9.288201 4.079791 2.205885 12.677511 1.095081 3.463634 2.158240 3.914102 3.446529 6.534800 6.720377 8.274777 9.936193 6.336099 8.411472 4.483982 9.795846 9.065503 8.391962 2.323311 0.000000 7.828949 14.703907 13.459413 6.777326 4.802282 8.897647 3.262149 1.016255 5.588717 13.564949 2.604377 4.285567 2.694307 5.580120 3.563146 2.572390 4.290938 3.511076 4.089870 2.096135 5.224404 7.761245 10.120649 4.405940 11.181750 10.487012 12.425851 11.821552 12.753484 5.775763 5.798954 4.130875 2.545334 5.219383 4.058212 7.001789 6.083109 5.672216 5.150671 8.967085 11.166607 0.000000 9.558949 16.355230 15.093450 8.527616 4.697290 10.622063 2.464647 1.017522 4.693182 15.221595 3.955118 6.031388 3.370990 7.347107 4.996736 4.094003 5.930843 5.193290 4.487653 2.060893 5.896196 9.508201 11.831942 3.825859 12.870448 12.187130 14.104962 13.500957 14.430935 7.528559 7.536184 5.329622 3.756125 6.823352 5.658421 8.710943 6.583979 6.370928 6.098564 10.668690 12.834113 1.768170 0.000000 2.159423 6.104234 6.080850 4.143200 11.678155 2.743910 12.062168 10.675290 13.716951 5.377175 8.455575 6.046173 9.807249 4.973542 7.278652 8.478882 5.988810 7.397258 10.370577 10.799516 9.780564 2.759159 2.174117 12.396769 3.436987 1.091374 3.892696 2.187636 3.456436 4.468970 5.629758 7.517294 9.494150 5.114802 7.734685 4.818138 10.654818 9.435309 9.018216 3.746721 4.364123 9.834962 11.528852 0.000000 4.665690 4.859453 5.770391 6.528824 13.759616 4.660053 14.305969 13.032677 15.829095 4.661970 10.775696 8.501801 12.059876 7.467004 9.517242 10.907167 8.312642 9.869939 12.496381 13.092222 11.781918 5.139224 3.438725 14.550097 3.914640 2.162677 3.407401 1.094823 2.169011 6.969875 8.098277 9.597510 11.940347 7.349499 10.224879 7.063003 12.595067 11.306946 11.075009 5.490264 5.008925 12.225168 13.881065 2.506550 0.000000 6.355266 2.450081 3.988480 7.638471 14.681822 5.366782 15.576232 14.535678 16.885490 2.705116 11.991548 9.835008 13.221998 8.863946 10.745811 12.156768 9.611910 11.164265 13.442905 14.408735 12.488592 6.367716 3.952443 15.638830 3.453339 3.465566 2.174157 2.200452 1.092175 8.632254 9.461600 10.778536 13.167788 8.671492 11.517792 7.866884 13.140365 12.004237 11.752711 5.836188 4.328160 13.789363 15.454440 4.376556 2.537436 0.000000 12.486386 17.378134 15.891334 11.125676 2.504699 12.679213 3.260433 5.567578 1.015949 16.279481 6.171925 9.031817 4.696213 10.552821 6.948420 7.074215 8.343027 8.450857 3.867583 4.383981 4.803236 12.066383 13.769468 2.067466 14.377445 14.416271 15.534614 15.574160 16.128564 11.031800 11.010262 6.606252 6.840607 9.025252 9.198130 10.907856 4.558277 5.146831 5.768372 12.430406 14.077060 6.453473 5.671737 14.098492 16.139021 17.069093 0.000000 12.600316 18.144833 16.713382 11.326210 3.265930 13.083844 2.517462 4.733312 1.015769 17.029347 6.178330 9.026104 4.712705 10.540827 7.111791 6.914020 8.475102 8.312180 4.400903 3.874249 5.689913 12.301081 14.225270 2.074056 14.974655 14.778287 16.165194 15.991179 16.674488 10.931953 10.912920 6.905645 6.550334 9.240717 8.971907 11.221202 5.702901 6.099393 6.523853 12.920015 14.749226 5.723092 4.543734 14.340946 16.489224 17.644143 1.775417 0.000000 C19H19N7O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2483999999997 AuxInfo=1/0/N:21,28,26,29,17,18,15,16,25,14,19,12,11,23,27,13,20,24,22,8,9,4,5,6,7,10,1,2,3/E:(5,6)(7,8)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,27.1,28.1,29.1/rA:48O1O1O1NN2NN2NNNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3;;;s11;s4s12;s11;s11;s12s15;s12s16;s5s13;s7s8s13;s19;s1s4s6;s6;s5s7s9;s23;s23;s10s25;s26;s27s28;s14;s14;s15;s16;s17;s18;s4;s21;s21;s21;s6;s25;s8;s8;s26;s28;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3828331 0.0429461 0.0402199 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= 22578 NPrTT= 117069 LenC2= 15524 LenP2D= 47466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.86D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 295 295 295 295 295 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1342.00017722035 -1342.08911491079 -0.088937690441 -1339.63252219038 2.456592720410 -1342.36936112422 -2.736838933838 -1342.45691162623 -0.087550502006 -1342.32385972953 0.133051896701 -1342.57124186141 -0.247382131879 -1342.57720049611 -0.005958634709 -1342.63690729633 -0.059706800218 -1342.64457499483 -0.007667698498 -1342.64509853510 -0.000523540273 -1342.64514580054 -0.000047265436 -1342.64515749070 -0.000011690160 -1342.64531318151 -0.000155690814 -1342.64528864665 0.000024534859 -1342.64532695780 -0.000038311141 -1342.64532428816 0.000002669640 -1342.64532410741 0.000000180747 -1342.64532979103 -0.000005683626 -1342.64532994390 -0.000000152870 -1342.64532994588 -0.000000001977 -1342.64532994605 -0.000000000165 -1342.64532994610 -0.000000000054 -1342.64532995 23 1.336381614252e+03 -7.910647747493e+03 2.841952481285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345874 IEndB= 345874 NGot= 939524096 MDV= 939302775 LenX= 939302775 LenY= 939194750 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 9.05D+02 1.03D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 6.24D+02 9.29D+00. 144 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 1.13D+00 8.29D-02. 144 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 9.30D-04 2.99D-03. 116 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 2.15D-07 4.39D-05. 23 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 2.04D-11 3.72D-07. 3 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 5.53D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 718 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.188 1.653 262.284 15.251 -11.595 187.994 720.829 3.006 542.429 72.600 -50.138 414.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6824.900S 2018-04-18T03:12:43.000+02:00 -18.80111 -18.80066 -18.75097 -14.21155 -14.06391 -14.04645 -14.01565 -14.00842 -13.98569 -13.97919 -10.05162 -9.99520 -9.98666 -9.98602 -9.97810 -9.95305 -9.94966 -9.93979 -9.93301 -9.93269 -9.93122 -9.93001 -9.92719 -9.92171 -9.91894 -9.91869 -9.91759 -9.91081 -9.88778 -1.10987 -0.98218 -0.95437 -0.91458 -0.89031 -0.86353 -0.85871 -0.81673 -0.81212 -0.79507 -0.78546 -0.74122 -0.73173 -0.71125 -0.68971 -0.68820 -0.65730 -0.64644 -0.63668 -0.59788 -0.58281 -0.57959 -0.56551 -0.56114 -0.55107 -0.53723 -0.52477 -0.51106 -0.50726 -0.49323 -0.47910 -0.46881 -0.46702 -0.45705 -0.45568 -0.44927 -0.44203 -0.43290 -0.42793 -0.42022 -0.41660 -0.41459 -0.41251 -0.40881 -0.39352 -0.38890 -0.38560 -0.37714 -0.36849 -0.36153 -0.35595 -0.35268 -0.34806 -0.34118 -0.33826 -0.33493 -0.32588 -0.31788 -0.31235 -0.29769 -0.26949 -0.26347 -0.25801 -0.25780 -0.24808 -0.24756 -0.24243 -0.23903 -0.23559 -0.23017 -0.21567 -0.21083 -0.19135 -0.18163 -0.13844 -0.06463 -0.06210 -0.05354 -0.04746 -0.04131 -0.01567 -0.00215 0.01164 0.04932 0.06364 0.06970 0.07229 0.07617 0.08269 0.08378 0.08927 0.09400 0.10241 0.10733 0.11011 0.11444 0.12211 0.12730 0.13021 0.13370 0.13450 0.13724 0.13968 0.14584 0.14994 0.15665 0.16050 0.16907 0.17404 0.17875 0.18255 0.18724 0.19355 0.19551 0.20345 0.21211 0.21820 0.22000 0.23169 0.23381 0.24168 0.24717 0.25077 0.25375 0.25871 0.26068 0.26654 0.27490 0.27627 0.27923 0.28178 0.28655 0.29059 0.29706 0.30593 0.30870 0.31045 0.31245 0.31729 0.32369 0.33069 0.33583 0.33719 0.33898 0.33995 0.34621 0.35669 0.35763 0.36167 0.36466 0.37003 0.37337 0.37848 0.38081 0.38248 0.38653 0.39002 0.39745 0.39822 0.40042 0.40301 0.40635 0.41731 0.41857 0.42592 0.43044 0.43754 0.44411 0.45149 0.45259 0.45342 0.46516 0.47925 0.48577 0.48699 0.49887 0.50234 0.50905 0.51816 0.53185 0.53629 0.54348 0.54869 0.55649 0.56115 0.56414 0.56972 0.58028 0.58248 0.59189 0.60487 0.60700 0.61297 0.62576 0.62856 0.63213 0.63802 0.64432 0.65985 0.66455 0.67409 0.67723 0.68299 0.69089 0.70752 0.72899 0.73176 0.73600 0.74181 0.76930 0.77975 0.78498 0.78663 0.79080 0.79552 0.80465 0.82138 0.82655 0.83818 0.85310 0.85447 0.87096 0.87449 0.89468 0.90352 0.91451 0.92457 0.93272 0.93689 0.95406 0.96493 0.96607 0.97218 0.98657 0.99879 1.02677 1.02771 1.03834 1.05642 1.06783 1.08332 1.09272 1.10319 1.10687 1.12018 1.12923 1.13390 1.15595 1.17442 1.18782 1.19686 1.21724 1.22764 1.25808 1.28987 1.29859 1.31585 1.35494 1.36444 1.37562 1.38751 1.42398 1.42981 1.46212 1.48943 1.50018 1.53149 1.54719 1.69857 1.74790 22.25182 22.31330 22.37920 22.44174 22.48133 22.53344 22.54049 22.56019 22.56910 22.58140 22.61957 22.63680 22.63976 22.66088 22.66646 22.71597 22.74110 22.74764 22.77801 31.34174 31.45283 31.45980 31.47739 31.49732 31.56196 31.56985 41.44778 41.53707 41.55366 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N N N N N N N C 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 H H H H H -0.292017 -0.203868 -0.214401 -0.415981 -0.091981 -0.501234 -0.113091 -0.637030 -0.592639 0.017886 0.285773 0.484471 0.048715 -0.518775 -0.379354 -0.430131 -0.382519 -0.446764 0.098682 0.125218 -0.776917 0.302886 0.529137 -0.051876 -0.600298 -0.351814 0.426677 -0.169706 -0.393160 0.269078 0.230123 0.243670 0.269117 0.247961 0.233645 0.291211 0.250353 0.235152 0.231767 0.300488 0.278160 0.341740 0.324742 0.319776 0.238691 0.286503 0.327496 0.324441 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 26 27 28 29 O O O N N N N N N N C C C C C C C C C C C C C C C C C C C -0.292017 -0.203868 -0.214401 -0.124771 -0.091981 -0.200746 -0.113091 0.029452 0.059298 0.017886 0.285773 0.484471 0.048715 -0.019574 -0.135684 -0.161014 -0.134558 -0.213119 0.098682 0.125218 -0.059646 0.302886 0.529137 -0.051876 -0.322138 -0.032038 0.426677 0.068985 -0.106657 0.00000 -2.05703475e+00 -1.35479064e+00 -4.03192838e-01 4.46187781e+02 1.65277110e+00 2.62284423e+02 1.52505897e+01 -1.15950047e+01 1.87993918e+02 -5.3798 -1.0126 -0.0006 0.0007 0.0008 3.2286 10.4299 12.6422 15.1498 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2687 12.6179 14.7810 41.1388 43.1527 52.7022 60.3535 63.0174 74.1562 97.3624 111.2441 133.4283 153.3261 170.9925 175.6494 189.8793 204.5989 211.4605 235.2066 248.8803 267.7838 300.9845 307.3651 324.3263 338.4066 355.7760 402.7236 404.7777 408.5171 426.2419 427.7958 438.0749 446.6310 455.4472 505.1700 518.4350 526.3304 529.7574 537.3098 541.6010 557.6867 574.5561 589.1522 605.9115 616.3837 618.1722 638.0170 652.2817 681.1077 683.2026 702.3490 708.0888 712.8241 729.2135 745.2688 778.8257 784.0692 809.5077 818.3135 849.1351 859.4950 884.9971 909.7052 910.5819 935.7799 946.8283 947.9991 966.8852 981.5943 984.2819 990.3898 1007.5151 1016.8757 1026.2345 1040.4472 1067.6346 1074.6210 1084.8260 1090.2163 1098.9444 1120.3649 1134.3745 1177.3113 1190.9180 1208.3862 1216.9480 1218.5129 1234.3648 1263.8585 1275.5451 1301.0150 1304.1784 1310.7301 1336.5204 1367.4261 1371.0656 1377.8673 1381.7982 1393.4300 1408.5696 1429.8800 1434.8611 1456.2833 1469.1054 1473.5464 1478.7920 1482.7053 1489.4069 1508.5515 1514.2460 1518.2232 1558.7133 1569.1031 1590.3661 1598.5229 1613.7940 1619.4947 1624.0251 1646.8810 2986.2947 2989.0804 3050.1228 3076.2107 3113.3172 3116.6946 3125.6967 3140.6073 3150.9663 3153.5123 3155.3555 3191.0665 3196.6458 3527.1188 3543.7155 3545.2792 3563.2094 3698.1955 3723.9086 5.9660 7.6080 4.9580 5.7160 6.7833 6.2000 4.0845 9.2960 6.0695 4.1033 1.1621 4.8682 4.7545 5.3326 4.6077 4.9917 4.7710 6.4989 3.2752 5.7059 4.5675 5.2706 2.6967 4.2118 3.2472 3.8603 8.6994 2.0072 1.9959 3.3061 3.3481 1.2943 1.2192 2.8480 3.1911 5.6406 1.5766 2.2237 3.8773 1.1827 5.7320 3.3976 3.4125 1.4629 4.9925 3.4217 6.0557 7.3129 5.5884 2.4211 8.2386 6.3258 9.1567 6.4999 4.2965 7.9005 8.2650 3.8271 1.3772 1.7130 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