Gaussian 09 GINC-KIMIK2027 CBGUSER 000239627 EM64L-G09RevD.01 4-Feb-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 334.22759999999977 0 1 AuxInfo=1/0/N:25,26,15,16,17,23,24,21,22,20,19,18,10,11,12,13,14,8,6,7,9,3,4,5,1,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,25.1,26.1/rA:47O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s3;s4s6s10;s1s5s10;s3s6s7;s2s4s5;s3;s4;s5;s9;;s8s19;s18;s18;s19s21;s19s22;s9;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s7;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9078.inp" -scrdir="/scratch/" chk=000239627.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 000239627 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 1 1 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 21 22 22 23 24 25 25 25 26 26 26 12 14 10 13 15 11 14 16 12 14 17 11 13 8 13 36 20 18 25 26 11 12 27 28 29 30 31 32 33 34 35 21 22 20 23 24 37 23 38 24 39 40 41 42 43 44 45 46 47 1.2162 1.217 1.4091 1.3881 1.464 1.3928 1.4306 1.4829 1.4413 1.426 1.4894 1.3843 1.3952 1.39 1.4257 1.0393 1.3071 1.418 1.4879 1.4879 1.4252 1.4408 1.1117 1.1068 1.1072 1.1046 1.1046 1.107 1.1046 1.1031 1.1063 1.4185 1.4168 1.4695 1.408 1.4068 1.1025 1.3886 1.0878 1.3898 1.0878 1.0908 1.0928 1.1015 1.1048 1.1028 1.1015 1.1027 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 10 10 13 11 11 14 12 12 14 11 8 8 13 7 18 18 25 3 3 11 4 4 6 1 1 5 3 3 6 2 2 4 3 3 3 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 9 9 21 20 20 23 8 8 19 18 18 23 18 18 24 19 19 21 19 19 22 9 9 9 42 42 43 9 9 9 45 45 46 3 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 13 15 15 14 16 16 14 17 17 13 13 36 36 20 25 26 26 11 12 12 6 10 10 5 10 10 6 7 7 4 5 5 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 21 22 22 23 24 24 19 37 37 23 38 38 24 39 39 21 40 40 22 41 41 42 43 44 43 44 44 45 46 47 46 47 47 106.3305 125.009 128.5534 119.9384 120.2348 119.8263 126.2684 118.0192 115.7098 104.3811 113.1892 118.3352 111.652 118.4341 117.2363 117.2431 111.9779 106.1351 129.8993 123.9633 128.6097 120.5146 110.8752 119.8956 128.1158 111.988 112.2613 125.406 121.8581 120.4361 122.2381 117.3255 110.368 110.3862 110.8446 109.0158 108.4971 107.6542 110.2067 110.177 110.1046 108.3746 108.9765 108.9613 110.4594 110.3654 109.803 108.4136 109.087 108.6697 120.5537 120.7499 118.4105 118.9909 122.3294 118.6794 119.6639 125.2269 115.1085 120.4847 120.3081 119.2008 120.5176 120.4192 119.0584 120.9591 119.8806 119.1603 120.9443 119.4889 119.566 113.5775 109.7021 109.5094 108.574 108.4948 106.7495 113.6028 109.541 109.6564 108.5069 108.5601 106.7381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 15 10 10 15 15 10 10 10 13 13 13 14 14 16 16 11 11 16 16 11 11 11 14 14 14 14 14 17 17 12 12 17 17 12 12 12 14 14 14 13 13 11 11 13 36 8 8 36 36 7 7 25 25 26 26 18 18 18 26 26 26 18 18 18 25 25 25 3 3 12 12 3 3 11 11 9 9 22 22 9 9 21 21 23 23 24 24 20 20 24 24 20 20 23 23 18 18 38 38 18 18 39 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 10 10 10 10 13 13 13 13 15 15 15 15 15 15 11 11 11 11 14 14 14 14 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 17 17 11 11 13 13 8 8 13 13 13 13 20 20 18 18 18 18 25 25 25 25 25 25 26 26 26 26 26 26 11 11 11 11 12 12 12 12 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 11 12 11 12 6 7 6 7 27 28 29 27 28 29 6 10 6 10 2 5 2 5 30 31 32 30 31 32 1 10 1 10 2 4 2 4 33 34 35 33 34 35 4 10 3 7 20 20 3 6 3 6 19 37 21 22 21 22 42 43 44 42 43 44 45 46 47 45 46 47 4 6 4 6 1 5 1 5 23 38 23 38 24 39 24 39 8 37 8 37 21 40 21 40 22 41 22 41 19 40 19 40 19 41 19 41 1.3018 -179.2368 177.8075 -2.7312 -1.0903 -173.2691 -177.4302 10.3909 10.2633 130.8441 -109.9669 -174.0261 -53.4453 65.7437 -179.3838 0.3443 0.3859 -179.886 -179.816 -0.0113 0.4134 -179.782 -59.9252 59.6205 179.8287 119.8448 -120.6096 -0.4013 -179.476 0.2583 1.1311 -179.1345 179.4908 -0.3101 -1.1041 179.095 -139.0488 101.0763 -18.6978 41.4946 -78.3804 161.8455 -179.7814 0.4693 0.3926 172.8891 -165.6343 -32.2385 -51.5575 136.9695 171.9238 0.4507 -174.978 4.6975 24.9897 -161.2489 162.59 -23.6486 66.2613 -55.4361 -172.2843 -73.4619 164.8407 47.9925 -65.9079 172.5818 55.7555 73.8124 -47.698 -164.5243 179.099 -1.1283 -0.4027 179.3699 0.4334 -179.2739 179.8095 0.1022 173.2193 -5.8536 -0.6856 -179.7584 -173.1182 6.0804 0.7742 179.9729 170.5458 -9.1615 -9.6499 170.6429 179.6962 -0.3514 -0.1154 179.837 -179.6002 0.0706 0.2047 179.8756 0.3659 -179.5869 179.4489 -0.5038 -0.5447 179.7846 -179.7542 0.5752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 282 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 14418 LenP2D= 44259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.54D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00263 0.00519 0.00571 0.00608 0.00710 0.00792 0.00996 0.01002 0.01046 0.01169 0.01272 0.01433 0.01436 0.01457 0.01475 0.01627 0.01690 0.01724 0.01760 0.01786 0.01876 0.01906 0.02014 0.02033 0.02089 0.02095 0.02135 0.02142 0.02776 0.03139 0.03218 0.04182 0.04458 0.06958 0.06967 0.07185 0.07251 0.07339 0.07380 0.07464 0.07504 0.07598 0.07625 0.15417 0.15673 0.15910 0.15970 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16018 0.16028 0.16064 0.16078 0.16115 0.16201 0.16407 0.21946 0.22004 0.22273 0.23002 0.23448 0.24566 0.24751 0.24985 0.24992 0.24999 0.25000 0.25000 0.25000 0.25017 0.25117 0.25151 0.25271 0.26110 0.26477 0.28421 0.29997 0.32485 0.32776 0.32891 0.32941 0.33003 0.33097 0.33157 0.33180 0.33183 0.33191 0.33323 0.33379 0.33384 0.33415 0.33503 0.33520 0.33763 0.33835 0.33880 0.34453 0.34523 0.34749 0.35175 0.35264 0.35872 0.36398 0.36521 0.37831 0.38948 0.39880 0.40638 0.41054 0.41133 0.41493 0.41838 0.42245 0.43435 0.43840 0.44687 0.45741 0.45828 0.45931 0.46858 0.47903 0.49167 0.52066 0.66268 0.87763 0.96710 RFO step: Lambda=-4.56719676D-08. 1 2 0.00119606 0.00000074 0.00000058 0.00000019 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 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 A81 A82 A83 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 2.40997 2.39256 2.68203 2.61825 2.79318 2.61896 2.67703 2.78617 2.73578 2.68260 2.79726 2.60970 2.59232 2.61568 2.60693 1.94682 2.50051 2.63726 2.77594 2.77723 2.65453 2.70929 2.08097 2.08119 2.08103 2.08448 2.08467 2.07811 2.08326 2.08341 2.07833 2.70814 2.71519 2.75510 2.69016 2.69570 2.09620 2.65179 2.06581 2.64511 2.06640 2.07471 2.06942 2.09570 2.09557 2.08066 2.09514 2.08072 2.09531 1.84080 2.17274 2.26964 2.09083 2.10285 2.08950 2.21864 2.05151 2.01304 1.80835 2.14906 2.13311 2.00097 2.03810 2.09496 2.09853 2.08970 1.84070 2.28956 2.15292 2.19848 2.12838 1.95632 2.11531 2.22467 1.94321 1.97861 2.21884 2.08574 2.12943 2.12137 2.03239 1.86859 1.92710 1.92709 1.92434 1.92473 1.89227 1.92096 1.92210 1.87634 1.89548 1.92502 1.92411 1.92186 1.92208 1.87049 1.88860 1.93083 1.93033 2.11774 2.11487 2.05058 2.09047 2.14220 2.05051 2.13231 2.11555 2.03532 2.10720 2.10073 2.07525 2.11327 2.09611 2.07380 2.12543 2.08248 2.07528 2.11937 2.07063 2.09318 1.95052 1.95065 1.91031 1.88415 1.88311 1.88263 1.95065 1.90912 1.95174 1.88268 1.88474 1.88237 0.00075 3.13999 -3.14101 -0.00177 -0.00073 -3.14091 3.14105 0.00087 0.00201 2.09718 -2.09363 -3.13981 -1.04464 1.04774 3.14033 -0.00180 -0.00235 3.13870 -3.14157 -0.00004 0.00111 -3.14055 -1.03409 1.05520 -3.13127 2.10641 -2.08749 0.00923 3.14047 -0.00167 0.00060 -3.14154 -3.13977 0.00188 0.00013 -3.14140 -2.10679 2.09507 -0.00562 1.03633 -1.04500 3.13750 3.14124 0.00014 0.00038 3.14068 -3.13754 -0.00623 -0.01651 3.12658 3.13467 -0.00544 3.13758 -0.00153 -0.00152 3.14105 3.13885 -0.00177 1.05745 -1.05633 -3.14077 -2.08292 2.08648 0.00204 -1.05194 -3.13567 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0.00036 0.00043 0.00044 0.00045 0.00028 0.00032 -0.00017 -0.00012 -0.00039 -0.00035 0.00018 0.00022 0.00041 0.00053 0.00003 0.00015 -0.00041 -0.00030 -0.00003 0.00009 -0.00046 -0.00005 -0.00046 -0.00004 -0.00009 -0.00003 -0.00010 -0.00004 0.00009 -0.00001 0.00010 -0.00001 0.00004 -0.00002 -0.00008 -0.00014 -0.00004 0.00007 -0.00015 -0.00004 0.00000 -0.00007 0.00004 -0.00004 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00012 0.00002 -0.00001 -0.00005 -0.00009 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00006 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00007 -0.00003 0.00007 0.00005 -0.00013 0.00005 -0.00010 0.00005 0.00005 -0.00003 -0.00002 0.00006 -0.00005 0.00001 0.00004 0.00008 0.00001 -0.00009 0.00005 0.00007 -0.00012 0.00008 -0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00001 -0.00003 0.00006 0.00001 -0.00001 0.00004 -0.00008 0.00011 -0.00008 0.00002 0.00000 -0.00021 0.00017 -0.00013 0.00008 0.00005 -0.00003 -0.00003 0.00006 0.00003 0.00003 -0.00006 -0.00002 -0.00001 0.00003 -0.00003 0.00005 -0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00009 0.00004 0.00000 0.00002 -0.00004 0.00008 0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00040 0.00029 0.00144 0.00213 0.00048 0.00056 -0.00150 -0.00142 -0.00149 -0.00143 -0.00146 0.00082 0.00088 0.00086 0.00012 -0.00008 0.00025 0.00005 0.00006 0.00030 -0.00006 0.00018 0.00053 0.00054 0.00049 0.00066 0.00067 0.00062 -0.00004 -0.00002 -0.00018 -0.00016 -0.00002 -0.00026 0.00011 -0.00013 0.00234 0.00233 0.00216 0.00222 0.00220 0.00203 -0.00011 0.00007 -0.00035 -0.00042 0.00075 -0.00056 -0.00104 -0.00097 0.00017 0.00025 0.00033 0.00007 0.00046 0.00073 0.00034 0.00061 -0.00098 -0.00097 -0.00109 -0.00086 -0.00085 -0.00097 0.00020 0.00023 0.00023 0.00008 0.00011 0.00011 0.00038 0.00021 -0.00024 -0.00041 -0.00050 -0.00053 0.00030 0.00027 0.00026 0.00039 0.00000 0.00013 -0.00027 -0.00013 -0.00001 0.00013 -0.00078 -0.00054 -0.00073 -0.00049 0.00002 0.00000 -0.00002 -0.00005 -0.00003 -0.00010 0.00002 -0.00005 0.00002 0.00004 -0.00011 -0.00008 0.00000 0.00007 -0.00014 -0.00008 2.40997 2.39249 2.68206 2.61821 2.79318 2.61895 2.67703 2.78616 2.73577 2.68272 2.79728 2.60969 2.59227 2.61560 2.60693 1.94682 2.50047 2.63726 2.77592 2.77724 2.65451 2.70929 2.08097 2.08122 2.08100 2.08447 2.08467 2.07812 2.08330 2.08337 2.07833 2.70813 2.71520 2.75516 2.69014 2.69567 2.09620 2.65181 2.06581 2.64515 2.06638 2.07470 2.06942 2.09569 2.09558 2.08066 2.09515 2.08072 2.09529 1.84079 2.17274 2.26966 2.09083 2.10286 2.08950 2.21870 2.05152 2.01296 1.80831 2.14913 2.13315 2.00085 2.03815 2.09486 2.09858 2.08974 1.84066 2.28954 2.15298 2.19843 2.12839 1.95636 2.11538 2.22468 1.94312 1.97866 2.21891 2.08562 2.12951 2.12134 2.03234 1.86860 1.92709 1.92709 1.92439 1.92469 1.89226 1.92093 1.92216 1.87635 1.89548 1.92507 1.92403 1.92197 1.92200 1.87051 1.88860 1.93061 1.93049 2.11761 2.11495 2.05063 2.09043 2.14218 2.05057 2.13234 2.11559 2.03526 2.10718 2.10072 2.07528 2.11324 2.09616 2.07378 2.12539 2.08248 2.07531 2.11935 2.07063 2.09321 1.95044 1.95068 1.91031 1.88416 1.88306 1.88271 1.95066 1.90910 1.95173 1.88267 1.88477 1.88239 0.00036 3.14029 -3.13957 0.00036 -0.00025 -3.14035 3.13955 -0.00055 0.00051 2.09574 -2.09509 -3.13898 -1.04375 1.04860 3.14046 -0.00188 -0.00211 3.13874 -3.14151 0.00027 0.00105 -3.14036 -1.03355 1.05574 -3.13077 2.10707 -2.08682 0.00985 3.14043 -0.00169 0.00042 3.14149 -3.13980 0.00162 0.00024 -3.14153 -2.10444 2.09740 -0.00346 1.03855 -1.04280 3.13953 3.14112 0.00021 0.00003 3.14026 -3.13679 -0.00679 -0.01755 3.12561 3.13483 -0.00519 3.13790 -0.00146 -0.00106 -3.14140 3.13919 -0.00116 1.05647 -1.05730 3.14132 -2.08378 2.08563 0.00107 -1.05174 -3.13544 1.06371 2.08851 0.00481 -2.07923 -3.14131 -0.00036 0.00178 -3.14046 0.00131 -3.13971 3.14099 -0.00004 -3.13799 0.00232 0.00240 -3.14048 3.13830 -0.00280 -0.00209 3.13999 -3.14078 -0.00132 -0.00184 3.13762 3.13770 -0.00277 -0.00138 3.14134 -3.13730 0.00328 0.00170 -3.14091 -0.00069 3.13978 -3.14101 -0.00054 0.00004 -3.14052 3.14115 0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.006432 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.393539e-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 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 21 22 22 23 24 25 25 25 26 26 26 12 14 10 13 15 11 14 16 12 14 17 11 13 8 13 36 20 18 25 26 11 12 27 28 29 30 31 32 33 34 35 21 22 20 23 24 37 23 38 24 39 40 41 42 43 44 45 46 47 1.2753 1.2661 1.4193 1.3855 1.4781 1.3859 1.4166 1.4744 1.4477 1.4196 1.4802 1.381 1.3718 1.3842 1.3795 1.0302 1.3232 1.3956 1.469 1.4696 1.4047 1.4337 1.1012 1.1013 1.1012 1.1031 1.1032 1.0997 1.1024 1.1025 1.0998 1.4331 1.4368 1.4579 1.4236 1.4265 1.1093 1.4033 1.0932 1.3997 1.0935 1.0979 1.0951 1.109 1.1089 1.101 1.1087 1.1011 1.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A81 A82 A83 10 10 13 11 11 14 12 12 14 11 8 8 13 7 18 18 25 3 3 11 4 4 6 1 1 5 3 3 6 2 2 4 3 3 3 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 9 9 21 20 20 23 8 8 19 18 18 23 18 18 24 19 19 21 19 19 22 9 9 9 42 42 43 9 9 9 45 45 46 3 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 13 15 15 14 16 16 14 17 17 13 13 36 36 20 25 26 26 11 12 12 6 10 10 5 10 10 6 7 7 4 5 5 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 21 22 22 23 24 24 19 37 37 23 38 38 24 39 39 21 40 40 22 41 41 42 43 44 43 44 44 45 46 47 46 47 47 105.4702 124.4887 130.041 119.7957 120.4846 119.7196 127.1186 117.5427 115.3386 103.6106 123.1323 122.218 114.6474 116.7746 120.0321 120.237 119.7308 105.4642 131.1823 123.3534 125.9639 121.9472 112.0889 121.1981 127.4642 111.3377 113.366 127.13 119.5039 122.0075 121.5453 116.4472 107.0626 110.4144 110.4142 110.2568 110.2788 108.4191 110.0632 110.1282 107.5063 108.6033 110.2958 110.2433 110.1146 110.1271 107.1711 108.2085 110.6282 110.5995 121.3373 121.1732 117.4895 119.775 122.7392 117.4856 122.1722 121.2124 116.6153 120.7339 120.3631 118.9029 121.0817 120.0982 118.82 121.7779 119.3175 118.9045 121.4312 118.6385 119.9303 111.7567 111.7639 109.4525 107.9536 107.8941 107.8666 111.7639 109.3848 111.8266 107.8698 107.9878 107.852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 15 15 10 10 15 15 10 10 10 13 13 13 14 14 16 16 11 11 16 16 11 11 11 14 14 14 14 14 17 17 12 12 17 17 12 12 12 14 14 14 13 13 11 11 13 36 8 8 36 36 7 7 25 25 26 26 18 18 18 26 26 26 18 18 18 25 25 25 3 3 12 12 3 3 11 11 9 9 22 22 9 9 21 21 23 23 24 24 20 20 24 24 20 20 23 23 18 18 38 38 18 18 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 10 10 10 10 13 13 13 13 15 15 15 15 15 15 11 11 11 11 14 14 14 14 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 17 17 11 11 13 13 8 8 13 13 13 13 20 20 18 18 18 18 25 25 25 25 25 25 26 26 26 26 26 26 11 11 11 11 12 12 12 12 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 11 12 11 12 6 7 6 7 27 28 29 27 28 29 6 10 6 10 2 5 2 5 30 31 32 30 31 32 1 10 1 10 2 4 2 4 33 34 35 33 34 35 4 10 3 7 20 20 3 6 3 6 19 37 21 22 21 22 42 43 44 42 43 44 45 46 47 45 46 47 4 6 4 6 1 5 1 5 23 38 23 38 24 39 24 39 8 37 8 37 21 40 21 40 22 41 22 41 19 40 19 40 19 41 19 0.0432 179.9085 -179.9668 -0.1016 -0.0419 -179.9609 179.9689 0.0499 0.1149 120.1594 -119.9561 -179.8977 -59.8532 60.0312 179.9279 -0.1032 -0.1349 179.8341 -179.9986 -0.0023 0.0636 -179.94 -59.2489 60.4584 -179.4083 120.6884 -119.6043 0.529 179.9358 -0.0958 0.0346 180.0029 -179.8957 0.1079 0.0075 -179.9889 -120.71 120.0389 -0.3218 59.3771 -59.874 179.7653 179.9795 0.008 0.0217 179.9475 -179.7676 -0.3572 -0.9457 179.1398 179.6031 -0.3114 179.77 -0.0877 -0.0871 -180.0311 179.8427 -0.1013 60.5876 -60.5234 180.047 -119.3425 119.5465 0.1169 -60.2716 -179.6607 60.9329 119.6584 0.2692 -119.1372 -180.0057 -0.0328 0.1157 -179.9114 0.1037 -179.8622 179.9482 -0.0176 -179.8084 0.1104 0.1376 -179.9436 179.8267 -0.1532 -0.1194 179.9007 -179.9086 -0.0448 -0.0632 179.8006 179.7755 -0.1583 -0.0779 179.9882 -179.7522 0.1933 0.0966 -179.9579 -0.0402 179.894 -179.9602 -0.026 0.0026 -179.9422 179.9828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.22759999999977 AuxInfo=1/0/N:25,26,15,16,17,23,24,21,22,20,19,18,10,11,12,13,14,8,6,7,9,3,4,5,1,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,25.1,26.1/rA:47O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s3;s4s6s10;s1s5s10;s3s6s7;s2s4s5;s3;s4;s5;s9;;s8s19;s18;s18;s19s21;s19s22;s9;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s7;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619411 0.000000 3.097844 5.425049 0.000000 4.151141 2.300364 3.590337 0.000000 2.302961 2.316491 3.763380 2.439873 0.000000 4.704638 4.793082 2.311047 2.502483 4.151416 0.000000 5.596555 7.112446 2.500527 4.885612 5.967953 2.465612 0.000000 5.893968 7.994000 2.971266 5.847116 6.629766 3.548543 1.390049 0.000000 10.741817 13.875665 8.820256 11.968619 12.184865 9.905689 7.838172 6.479514 0.000000 2.391253 4.047423 1.409131 2.446803 2.389153 2.313822 3.621323 4.263765 10.084563 0.000000 3.674409 3.551066 2.265651 1.392756 2.780916 1.384341 3.563036 4.490776 10.662151 1.425229 0.000000 1.216178 3.657092 2.581872 2.937338 1.441264 3.689068 4.997558 5.505904 10.893870 1.440779 2.530115 0.000000 4.388760 5.736369 1.388102 3.565488 4.554804 1.395247 1.425708 2.350664 8.718435 2.238851 2.196035 3.654973 0.000000 3.635344 1.217017 4.210895 1.430590 1.425998 3.770037 5.988050 6.832853 12.717337 2.830426 2.444404 2.557800 4.589212 0.000000 3.120381 6.549608 1.463969 4.944052 4.576570 3.733010 3.133538 3.055702 8.010296 2.548701 3.686409 3.175051 2.569644 5.339655 0.000000 5.633890 2.794735 4.747404 1.482874 3.806209 3.009919 5.456565 6.526217 12.728034 3.806902 2.493714 4.420191 4.344766 2.521060 6.179811 0.000000 2.759514 2.739297 5.067734 3.777991 1.489382 5.640605 7.387474 7.968576 13.211560 3.769707 4.269000 2.512429 5.988221 2.468691 5.637277 4.989517 0.000000 9.682332 12.629784 7.556805 10.660660 11.007651 8.536574 6.445085 5.095475 1.417992 8.839785 9.346089 9.737415 7.364619 11.469829 6.853271 11.380905 12.106538 0.000000 7.836901 10.287576 5.211325 8.173546 8.844375 5.882825 3.674748 2.401866 4.245986 6.529456 6.839202 7.645792 4.745289 9.129698 4.852372 8.799167 10.103258 2.832636 0.000000 7.177816 9.211752 4.271079 7.014692 7.925703 4.613757 2.317519 1.307073 5.714451 5.560093 5.689338 6.812944 3.547039 8.072279 4.247203 7.552209 9.273109 4.301700 1.469475 0.000000 10.040514 12.693888 7.590830 10.594936 11.204424 8.297953 6.056571 4.829403 2.463306 8.919822 9.268406 9.966804 7.177207 11.537666 7.053136 11.186228 12.409745 1.418510 2.433629 3.763804 0.000000 8.371632 11.414555 6.417367 9.536619 9.732936 7.562042 5.652204 4.262815 2.464182 7.645899 8.241147 8.462569 6.373981 10.257260 5.669602 10.349016 10.783652 1.416751 2.433364 3.791423 2.435509 0.000000 9.211422 11.607271 6.548069 9.445918 10.216844 7.075354 4.787037 3.660574 3.729935 7.879229 8.121263 9.023059 5.993513 10.459422 6.179968 9.977196 11.491936 2.437013 1.408048 2.479437 1.388628 2.797518 0.000000 7.367671 10.200400 5.149800 8.247977 8.586970 6.200404 4.265850 2.875854 3.731421 6.409855 6.932444 7.337391 5.008855 9.035422 4.547210 9.033639 9.723648 2.436851 1.406830 2.519853 2.797881 1.389750 2.421375 0.000000 12.119086 15.075718 10.034936 13.094428 13.475164 10.930936 8.799672 7.490159 1.487904 11.318320 11.791678 12.207558 9.795400 13.926813 9.312538 13.751888 14.554854 2.481075 5.126153 6.551704 2.874974 3.775485 4.259474 4.909904 0.000000 10.754604 14.003965 9.165871 12.245519 12.262444 10.378587 8.522621 7.133396 1.487859 10.330196 10.993759 10.995616 9.215764 12.873903 8.294888 13.075820 13.176368 2.481127 5.126852 6.568594 3.778777 2.872889 4.911600 4.259459 2.466698 0.000000 2.311881 6.360060 2.124155 5.102497 4.185803 4.411630 4.193440 4.162049 8.693947 2.668904 4.027863 2.747238 3.448450 5.196008 1.111718 6.471594 5.014568 7.631389 5.851002 5.339668 7.953518 6.394572 7.169386 5.398625 10.056584 8.852129 0.000000 3.937042 7.305831 2.120602 5.614257 5.392223 4.150392 3.029556 2.958558 7.803153 3.322523 4.316190 4.017437 2.877918 6.100068 1.106761 6.765213 6.455668 6.643925 4.603151 3.982601 6.715246 5.603547 5.811688 4.488104 9.055268 8.245753 1.806279 0.000000 3.729547 7.144092 2.126623 5.513153 5.203742 4.165421 3.301390 2.774437 7.103910 3.213685 4.249259 3.834452 2.956550 5.945400 1.107162 6.693244 6.231284 5.979858 4.203089 3.862651 6.318134 4.719429 5.566043 3.664284 8.437313 7.297892 1.800754 1.787166 0.000000 6.109606 3.553698 4.917483 2.133190 4.435811 2.993431 5.332926 6.295545 12.303496 4.148946 2.802713 4.909677 4.337966 3.245107 6.350043 1.104568 5.651352 10.962292 8.434387 7.232408 10.760470 9.964450 9.576814 8.677865 13.272515 12.634346 6.758986 6.977534 6.697536 0.000000 6.108773 3.557455 4.906111 2.132836 4.440538 2.993440 5.278359 6.491267 12.856390 4.146014 2.800216 4.910416 4.333198 3.249372 6.351066 1.104596 5.664454 11.476482 8.782299 7.441683 11.157897 10.528076 9.884566 9.171150 13.828508 13.322538 6.723393 6.769844 6.952459 1.791487 0.000000 6.092830 2.338641 5.668953 2.133738 4.001998 4.093039 6.549266 7.602381 13.750753 4.580496 3.407049 4.916033 5.396327 2.582809 7.059869 1.106989 4.922570 12.418426 9.873797 8.646447 12.260376 11.354612 11.065895 10.058574 14.792913 14.046632 7.232763 7.687507 7.592085 1.800200 1.800052 0.000000 3.685169 2.496979 5.810762 4.024695 2.142048 6.126827 8.020662 8.732259 14.193367 4.470981 4.751581 3.345767 6.623032 2.636357 6.479138 5.034253 1.104555 13.056533 10.948059 10.030699 13.293357 11.758107 12.319584 10.654228 15.518931 14.207257 5.886158 7.213976 7.159540 5.827856 5.630417 4.775204 0.000000 3.310041 2.986392 5.589969 4.196846 2.139752 6.101826 7.885691 8.362869 13.349373 4.312216 4.751898 3.114154 6.479648 2.897315 6.139215 5.312000 1.103084 12.284595 10.404420 9.652481 12.666884 10.929263 11.807104 9.931199 14.697184 13.209804 5.535594 7.060046 6.570619 5.818849 6.137430 5.165778 1.790689 0.000000 2.328994 3.793772 5.121387 4.558899 2.135082 6.103445 7.558062 8.040718 13.010331 3.991918 4.790149 2.579003 6.220219 3.382307 5.414796 5.875352 1.106293 11.962860 10.087182 9.344433 12.328708 10.630252 11.471056 9.633014 14.394141 12.946546 4.618711 6.176558 6.033306 6.542597 6.464968 5.909870 1.800860 1.794983 0.000000 6.416834 7.340452 3.347662 5.049495 6.496580 2.555024 1.039255 2.093705 8.277858 4.262647 3.865904 5.690827 2.050871 6.298774 4.147422 5.336436 7.961612 6.862678 4.036365 2.580236 6.302827 6.211693 4.961550 4.844890 9.107907 9.045841 5.184060 4.035295 4.310121 5.120217 5.032633 6.442292 8.514714 8.451325 8.238275 0.000000 7.970281 9.630014 4.946230 7.365311 8.530959 4.876913 2.626083 2.141581 6.245769 6.171278 6.097762 7.504345 4.002220 8.533758 5.102129 7.721135 9.932821 4.855959 2.179397 1.102496 4.021182 4.608930 2.636065 3.462071 6.879260 7.244406 6.207772 4.750869 4.854515 7.378294 7.479039 8.826624 10.615986 10.354168 10.064663 2.470712 0.000000 11.091857 13.689525 8.592017 11.555189 12.238484 9.206657 6.925511 5.771704 2.705243 9.931111 10.232482 11.006344 8.116874 12.538547 8.073321 12.087660 13.461968 2.180082 3.411942 4.620395 1.087765 3.428230 2.141350 3.885522 2.533917 4.138871 8.980724 7.674592 7.374780 11.645322 12.009270 13.170948 14.330436 13.734273 13.383718 7.079811 4.681251 0.000000 8.260906 11.505371 6.671012 9.772349 9.738062 7.995028 6.284960 4.910573 2.709487 7.809203 8.520839 8.467658 6.815817 10.364724 5.813339 10.673143 10.675501 2.179701 3.410584 4.658932 3.429258 1.087793 3.885181 2.140846 4.136604 2.530986 6.385806 5.872528 4.788203 10.302679 10.946222 11.631124 11.694867 10.747549 10.468674 6.932667 5.562162 4.341199 0.000000 9.743804 11.867486 6.917519 9.638904 10.606801 7.183979 4.867423 3.977846 4.602294 8.235611 8.338344 9.464469 6.196740 10.742283 6.697153 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3.791557 0.000000 8.711559 12.099361 6.619443 10.067008 10.259225 7.954981 5.714131 4.333610 2.467380 8.020847 8.681194 8.882458 6.632178 10.836195 5.682625 10.894081 11.341825 1.436818 2.465085 3.812102 2.453381 0.000000 9.441868 11.831373 6.654912 9.566482 10.414792 7.162108 4.795166 3.712530 3.744700 8.036888 8.243052 9.224093 6.082763 10.627803 6.304173 10.037559 11.718674 2.465431 1.423571 2.492686 1.403266 2.814277 0.000000 7.628365 10.775897 5.310671 8.701511 9.014385 6.558712 4.317110 2.935067 3.745750 6.725249 7.316344 7.675389 5.243854 9.517543 4.512654 9.500790 10.163799 2.469872 1.426502 2.531802 2.821871 1.399734 2.436376 0.000000 12.512418 15.672801 10.242081 13.518091 13.964702 11.220777 8.853285 7.578105 1.468965 11.660650 12.146203 12.623462 10.004844 14.424322 9.443566 14.154325 15.105233 2.481439 5.177038 6.592282 2.876484 3.810289 4.279731 4.951107 0.000000 11.146997 14.856945 9.386655 12.893413 12.907962 10.828453 8.592109 7.212862 1.469646 10.759153 11.509763 11.490728 9.495898 13.590940 8.303932 13.761833 13.880225 2.484588 5.176971 6.607014 3.810338 2.879678 4.949664 4.279333 2.541453 0.000000 2.278061 6.365930 2.086277 5.037604 4.154822 4.360178 4.201872 4.086493 8.889427 2.607478 3.947574 2.707613 3.422945 5.156992 1.101203 6.390593 4.990840 7.784830 5.898049 5.336995 8.141938 6.434775 7.321569 5.380080 10.238322 8.893155 0.000000 3.859274 7.292246 2.129142 5.561258 5.322428 4.166978 3.216612 2.784705 7.573663 3.279325 4.273186 3.950292 2.945003 6.042183 1.101319 6.703868 6.367890 6.406016 4.425980 3.923251 6.668543 5.132941 5.825639 3.998449 8.862791 7.734455 1.807027 0.000000 3.857764 7.291338 2.129075 5.560661 5.321778 4.167670 3.219197 2.776636 7.545975 3.278129 4.272929 3.949039 2.945958 6.041417 1.101234 6.702853 6.367197 6.381526 4.412193 3.917773 6.652471 5.103226 5.815075 3.971944 8.838901 7.700028 1.807199 1.786626 0.000000 6.140149 3.588899 4.860580 2.122824 4.403064 2.922438 5.129821 6.462611 12.970025 4.118232 2.786923 4.883367 4.242720 3.227507 6.314527 1.103060 5.618837 11.590707 8.752865 7.341309 11.097258 10.750398 9.747620 9.358525 13.899898 13.617171 6.647492 6.923140 6.688288 0.000000 6.143300 3.577661 4.872592 2.123715 4.400148 2.937559 5.146371 6.483822 13.004293 4.126503 2.796069 4.886448 4.257894 3.221826 6.326153 1.103159 5.612650 11.622470 8.778424 7.363111 11.125996 10.781855 9.773218 9.387173 13.933884 13.653888 6.656273 6.700841 6.935870 1.791671 0.000000 6.094886 2.306712 5.610603 2.087716 3.926033 4.017556 6.384253 7.680956 14.236536 4.527804 3.364903 4.857673 5.302428 2.514063 7.016524 1.099689 4.840468 12.867956 10.059506 8.672307 12.463548 11.933863 11.133131 10.545709 15.235809 14.792838 7.122369 7.593031 7.589418 1.807643 1.807147 0.000000 3.563849 2.691357 5.712166 4.060301 2.128105 6.059486 7.882684 8.653226 14.475705 4.378796 4.698110 3.235949 6.516809 2.729505 6.354943 5.115932 1.102414 13.285129 10.972636 9.948769 13.398961 12.013070 12.331978 10.825500 15.761317 14.560921 5.707231 6.935011 7.160088 5.935366 5.651908 4.868056 0.000000 3.557331 2.698167 5.709330 4.063148 2.128321 6.060343 7.881853 8.647498 14.455703 4.376295 4.698715 3.231988 6.515715 2.733370 6.350348 5.119724 1.102491 13.268212 10.963140 9.943533 13.386600 11.995006 12.323221 10.810864 15.742618 14.536501 5.701990 7.156735 6.928854 5.664458 5.933108 4.869330 1.786162 0.000000 2.244102 3.805481 5.052125 4.498351 2.088530 6.008744 7.451552 7.995826 13.411329 3.900451 4.689465 2.485316 6.127880 3.356568 5.355682 5.824760 1.099806 12.291461 10.187581 9.318855 12.551801 10.955157 11.591523 9.857452 14.754247 13.374419 4.522145 6.040940 6.041661 6.448236 6.442743 5.832538 1.810851 1.810601 0.000000 6.453056 7.302564 3.341291 4.957761 6.439490 2.498070 1.030215 2.120790 8.286812 4.244921 3.814861 5.672301 2.037113 6.219144 4.182739 5.193808 7.901051 6.891265 4.005968 2.548398 6.263034 6.272912 4.889937 4.908518 9.108596 9.118319 5.191780 4.214794 4.219845 4.912735 4.927851 6.293469 8.410904 8.412402 8.144954 0.000000 7.973361 9.538062 4.879035 7.209072 8.436925 4.747119 2.537872 2.121935 6.295938 6.099924 5.977921 7.450512 3.917396 8.402508 5.102567 7.502818 9.847458 4.924488 2.192050 1.109262 4.074772 4.656789 2.672976 3.498025 6.950431 7.321782 6.203769 4.831840 4.832977 7.181957 7.200849 8.602436 10.405208 10.403431 9.925332 2.309262 0.000000 11.412116 13.981932 8.747863 11.721885 12.517797 9.315783 6.950747 5.843003 2.722860 10.146201 10.395332 11.286679 8.233438 12.772678 8.260786 12.179086 13.789158 2.198310 3.447632 4.648063 1.093179 3.454758 2.155705 3.914814 2.529080 4.186659 9.217421 7.726886 7.713080 11.865046 11.893477 13.276337 14.411604 14.400005 13.602694 7.007951 4.731837 0.000000 8.637811 12.353523 6.899684 10.439879 10.382696 8.478190 6.360297 4.982300 2.718912 8.254674 9.062766 8.964132 7.119680 11.087872 5.779861 11.378039 11.358142 2.199087 3.444495 4.681926 3.452753 1.093492 3.907592 2.151897 4.181975 2.526679 6.375215 5.237882 5.202280 11.286799 11.319645 12.383685 12.042149 12.020743 10.872383 7.028564 5.612074 4.374802 0.000000 9.937833 11.915213 6.991066 9.598896 10.685901 7.143820 4.858102 4.023668 4.622977 8.313797 8.335947 9.588558 6.218643 10.755355 6.858503 9.910538 12.049982 3.452269 2.182309 2.702786 2.159593 3.912141 1.097887 3.435479 4.902052 5.922419 7.922509 6.424939 6.420682 9.562905 9.585525 11.009977 12.633399 12.628116 12.018227 4.718344 2.409880 2.462298 5.005478 0.000000 6.592525 9.960586 4.481649 7.985895 8.094219 6.009325 3.964408 2.624717 4.629797 5.870482 6.604243 6.719101 4.647664 8.695326 3.522891 8.904944 9.185753 3.460544 2.175214 2.752645 3.916951 2.165199 3.427802 1.095092 5.927490 4.911239 4.327275 3.034301 2.999591 8.830174 8.858258 9.913324 9.860461 9.844716 8.831046 4.738409 3.845576 5.009840 2.473271 4.340018 0.000000 12.747124 15.732695 10.364829 13.542727 14.102076 11.208288 8.844521 7.624624 2.143695 11.777340 12.187098 12.792882 10.039997 14.497503 9.654268 14.112440 15.281174 2.819052 5.220035 6.570284 2.867626 4.178647 4.198146 5.176586 1.108999 3.283903 10.492560 9.170139 8.972488 13.774159 13.922993 15.198620 15.976877 15.859282 14.976378 9.024974 6.823924 2.326849 4.674318 4.681657 6.190200 0.000000 12.747996 15.745867 10.368463 13.555632 14.109684 11.219682 8.850760 7.628789 2.143729 11.783669 12.197584 12.797559 10.047247 14.508933 9.651724 14.129206 15.287625 2.818697 5.221959 6.574136 2.868000 4.178150 4.199860 5.177233 1.108929 3.285166 10.488826 8.989242 9.144864 13.907221 13.824190 15.217387 15.884065 15.967631 14.979317 9.033495 6.829133 2.326976 4.672905 4.684182 6.190868 1.793814 0.000000 13.271116 16.598245 11.138831 14.480185 14.823873 12.219500 9.863171 8.560835 2.108886 12.552802 13.101465 13.456411 10.976666 15.342557 10.258396 15.161580 15.917874 3.386445 6.193102 7.627600 3.961420 4.576205 5.363412 5.828175 1.101037 2.575495 10.993381 9.670147 9.643751 14.921564 14.957218 16.236666 16.581462 16.560472 15.514983 10.158803 8.028652 3.616939 4.731475 6.003087 6.737356 1.786761 1.786393 0.000000 10.704854 14.509772 9.083165 12.604842 12.519515 10.617675 8.450656 7.076897 2.144148 10.426248 11.231624 11.096927 9.275558 13.248148 7.950241 13.521535 13.448273 2.820855 5.216329 6.588352 4.176917 2.868241 5.171544 4.193779 3.285621 1.108698 8.481682 7.503992 7.250847 13.345699 13.501866 14.532370 14.187045 14.048491 12.913125 9.035526 7.372689 4.677172 2.323319 6.183033 4.688189 3.761677 4.167663 3.351224 0.000000 12.207220 15.956120 10.487228 13.993819 13.997053 11.918567 9.667164 8.291610 2.108647 11.857956 12.609959 12.575938 10.590331 14.690130 9.394822 14.855063 14.952738 3.387914 6.192712 7.637966 4.574698 3.964282 5.826589 5.363016 2.574532 1.101069 9.962966 8.820970 8.785428 14.700516 14.739130 15.889016 15.633776 15.607448 14.427346 10.165814 8.300617 4.734700 3.614965 6.730402 6.012287 3.345490 3.350103 2.132012 1.786268 0.000000 10.715916 14.534520 9.097741 12.629174 12.538430 10.640020 8.467246 7.091405 2.144994 10.443832 11.253452 11.112617 9.293741 13.271116 7.957479 13.549433 13.465771 2.826283 5.227157 6.601542 4.182494 2.876565 5.180068 4.204249 3.283192 1.108793 8.487178 7.292226 7.473202 13.493243 13.410315 14.562437 14.092650 14.180806 12.926484 9.053797 7.386326 4.680514 2.329922 6.191589 4.699253 4.165955 3.760164 3.345383 1.793848 1.786143 0.000000 0.6417957 0.0596719 0.0546931 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= 279 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 14210 LenP2D= 43730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.27D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 275 275 277 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1192.08672909401 -1191.33805381070 0.748675283307 -1192.12119855273 -0.783144742029 -1192.51954349367 -0.398344940938 -1192.54630177829 -0.026758284615 -1192.57102060111 -0.024718822829 -1192.57362667776 -0.002606076650 -1192.57389878049 -0.000272102720 -1192.57397287816 -0.000074097674 -1192.57398601238 -0.000013134220 -1192.57393899427 0.000047018104 -1192.57394029265 -0.000001298373 -1192.57393703371 0.000003258939 -1192.57394457664 -0.000007542926 -1192.57394499022 -0.000000413584 -1192.57394500388 -0.000000013662 -1192.57394500443 -0.000000000553 -1192.57394500451 -0.000000000073 -1192.57394500458 -0.000000000070 -1192.57394500 19 1.187416806258e+03 -7.113063918416e+03 2.566447828746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 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. 3.23277288e+00 7.24126584e-03 3.68022813e-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 40 41 42 43 44 45 46 47 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017447193 0.020608398 -0.076467522 -0.061292412 -0.025667130 0.010893220 0.000339171 -0.003971761 0.006279342 0.005543083 0.001307841 0.002140197 -0.004586205 -0.001477182 0.006983280 0.012337248 0.007192962 -0.005402530 -0.026109882 -0.021517268 -0.000751661 0.004746595 0.005200706 -0.006993378 0.008659553 -0.019591100 0.004724356 -0.005686595 -0.004872976 0.013739914 0.005305630 0.006399176 -0.020363930 -0.013142468 -0.017094460 0.063424437 -0.014099094 0.003230057 0.016854107 0.052658416 0.021618634 -0.006128307 0.008022630 0.005735113 -0.012328137 -0.001736229 -0.000709773 0.000719351 -0.000855721 0.003122805 -0.001292520 0.013730491 0.007258511 -0.010142618 -0.013377222 0.003368240 0.013388906 0.014976877 -0.002557928 -0.006864257 0.007676999 0.000258183 0.000305857 -0.001862121 -0.002698298 -0.004560153 -0.000161911 0.000361327 0.006010271 -0.006743669 -0.004254907 -0.006936593 -0.002097617 0.013354204 -0.005398227 -0.002790936 0.012786559 -0.006175604 0.000398249 -0.001600818 0.008835139 -0.000826922 -0.002273750 0.001072317 -0.002549895 0.001766132 0.002120824 0.000559072 0.000767286 -0.000965463 0.000808249 0.000067785 -0.001115530 0.004274862 0.002482018 -0.005103775 0.003193054 -0.001160024 0.002379070 -0.000206065 -0.000934072 0.000381412 0.003651564 -0.001561809 0.005298395 -0.002083099 0.004195429 -0.003179533 -0.004818234 0.003242214 0.003464613 0.001643899 0.000970798 0.002113855 -0.001270979 -0.001723951 -0.001954969 -0.000299857 0.001803529 0.004046871 -0.001710847 -0.000086998 0.001075926 -0.001046923 -0.005265745 0.003690806 0.001780562 -0.001940189 -0.001457977 -0.000992110 -0.000608076 -0.001331607 -0.000958994 -0.005229264 0.003676934 0.000929158 0.000893002 0.001322636 0.002623450 -0.001193432 -0.000027744 0.076467522 0.013203740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1192.59843201095 -1192.59843802155 -0.000006010604 -1192.59843800001 0.000000021536 -1192.59843803861 -0.000000038596 -1192.59843804614 -0.000000007526 -1192.59843804748 -0.000000001346 -1192.59843804750 -0.000000000021 -1192.59843804754 -0.000000000036 -1192.59843805 8 1.187056505185e+03 -7.081548620304e+03 2.550852070947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -18.731750 -18.731691 -14.074682 -14.069070 -14.056007 -14.045504 -14.044527 -14.037969 -13.999439 -10.028306 -10.012552 -10.006245 -9.976064 -9.956753 -9.944086 -9.942711 -9.942386 -9.940444 -9.925802 -9.923640 -9.915134 -9.913649 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0.986990 1.000279 1.009664 1.020510 1.031829 1.042173 1.042905 1.056623 1.063303 1.071421 1.072144 1.080509 1.087148 1.093743 1.096516 1.101319 1.116989 1.121501 1.125564 1.149190 1.167567 1.182096 1.187773 1.216030 1.239583 1.263012 1.283300 1.294532 1.298666 1.324162 1.361684 1.405605 1.438682 1.454840 1.462819 1.497374 1.532562 1.541262 1.550317 1.688414 1.731549 22.285625 22.326629 22.408357 22.471695 22.513270 22.532037 22.555929 22.557559 22.565765 22.571563 22.574009 22.597610 22.614616 22.665574 22.715406 22.745453 22.784847 31.439643 31.484398 31.501111 31.511906 31.529407 31.539318 31.572521 41.563013 41.577780 29.117647 29.117728 22.045118 22.045825 22.044844 22.045754 22.046602 22.047402 22.046707 15.958977 15.955938 15.956918 15.952925 15.957337 15.953865 15.957806 15.957851 15.951708 15.956711 15.957109 15.954557 15.954708 15.957019 15.954338 15.954468 15.954679 1.941215 2.142488 2.378115 2.143094 2.196543 1.831485 2.203556 2.034928 1.861084 1.647258 1.740833 1.660853 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1.684785 1.858464 1.357813 2.215850 1.382329 1.732617 2.090001 1.015122 2.090739 1.338700 1.644441 2.213593 1.305430 2.613336 1.855938 1.827003 1.854091 1.842768 2.340717 2.350519 1.883557 1.970201 1.465439 1.979945 1.445977 2.128459 1.553293 2.474552 2.086591 1.441228 1.950262 1.458859 2.230634 2.155266 2.375228 2.155491 2.559414 2.888912 1.647195 2.962159 1.524522 2.310211 2.050662 2.340247 2.483067 2.782019 2.046383 3.221957 2.660056 2.427735 2.020400 2.417697 2.271404 3.074735 2.241788 2.189695 2.457295 2.240846 2.227475 2.380389 2.230878 2.505297 2.303534 2.264345 2.371533 2.390601 2.348955 2.578816 2.607174 2.661292 2.782989 2.737578 2.522035 3.035847 2.959345 2.879017 2.836960 2.884483 3.006291 2.885012 2.778161 2.728176 2.967920 2.851938 2.888036 2.708608 2.730152 2.730760 2.807533 2.753291 2.663016 2.515270 2.892148 2.807144 2.836105 2.678048 2.684764 2.887525 2.550923 2.546183 2.560471 2.772226 2.779329 2.736952 2.704821 2.663923 2.860829 2.866720 2.737856 2.808009 2.905266 2.908035 2.860273 2.673558 2.816159 3.065628 3.043813 3.440549 3.955147 4.016707 3.142969 3.999732 3.905755 4.327342 3.976074 5.193888 5.199903 57.412583 57.401588 57.403072 57.398181 57.391557 57.412517 57.393781 57.394690 57.393200 57.405101 57.395142 57.400724 57.401036 57.390627 57.396181 57.400786 57.381381 80.090111 80.073970 80.072131 80.071543 80.051671 80.066917 80.069181 105.844607 105.842861 1.187056505185D+03 PT8376S Sun Feb 4 15:03:39 2018 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 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 H H H H H H H H H H H H H H H H H H H H H -0.253512 -0.238555 -0.170200 -0.184433 -0.233291 -0.124305 -0.345689 -0.023999 -0.168898 0.119289 0.125156 0.177921 0.163779 0.201118 -0.640196 -0.619119 -0.603760 0.479419 0.458440 -0.417309 -0.364033 -0.354364 -0.421881 -0.392755 -0.641605 -0.643058 0.284567 0.240617 0.251115 0.244308 0.243684 0.269494 0.253901 0.243751 0.264217 0.298662 0.216332 0.222881 0.226262 0.224474 0.252110 0.227888 0.233153 0.227784 0.228134 0.227581 0.234927 0.00000 -14.04550 -14.04453 -14.03797 -13.99944 -10.02831 -10.01255 -10.00625 -9.97606 -9.95675 -9.94409 -9.94271 -9.94239 -9.94044 -9.92580 -9.92364 -9.91513 -9.91365 -9.91144 -9.90932 -9.90811 -9.90762 -0.97779 -0.96625 -0.93949 -0.93260 -0.88328 -0.88110 -0.84536 -0.82650 -0.79797 -0.77079 -0.71232 -0.69524 -0.68995 -0.66822 -0.65924 -0.65640 -0.64049 -0.62748 -0.59446 -0.58648 -0.56803 -0.55721 -0.54338 -0.52777 -0.51410 -0.49341 -0.48247 -0.47548 -0.46144 -0.44746 -0.44611 -0.43760 -0.42757 -0.42612 -0.42108 -0.40885 -0.40615 -0.39456 -0.39391 -0.38418 -0.38101 -0.38052 -0.37758 -0.37066 -0.36840 -0.36239 -0.35855 -0.35321 -0.35161 -0.34334 -0.34005 -0.33579 -0.33373 -0.33048 -0.32693 -0.30309 -0.28937 -0.26829 -0.24615 -0.24519 -0.24454 -0.23217 -0.22588 -0.21968 -0.21421 -0.20132 -0.18365 -0.16088 -0.07735 -0.04627 -0.04042 -0.01541 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0.83731 0.86422 0.87710 0.88898 0.89658 0.90383 0.91056 0.92408 0.92917 0.95731 0.96356 0.98458 0.98699 1.00028 1.00966 1.02051 1.03183 1.04217 1.04291 1.05662 1.06330 1.07142 1.07214 1.08051 1.08715 1.09374 1.09652 1.10132 1.11699 1.12150 1.12556 1.14919 1.16757 1.18210 1.18777 1.21603 1.23958 1.26301 1.28330 1.29453 1.29867 1.32416 1.36168 1.40561 1.43868 1.45484 1.46282 1.49737 1.53256 1.54126 1.55032 1.68841 1.73155 22.28563 22.32663 22.40836 22.47169 22.51327 22.53204 22.55593 22.55756 22.56576 22.57156 22.57401 22.59761 22.61462 22.66557 22.71541 22.74545 22.78485 31.43964 31.48440 31.50111 31.51191 31.52941 31.53932 31.57252 41.56301 41.57778 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 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162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13251 0.85920 0.96941 0.87024 1.28500 1.06301 1.02965 0.45055 0.40439 0.23517 1.13251 0.85920 0.97105 0.86000 1.03259 1.07286 1.27803 0.23625 0.40728 0.42791 1.15916 0.83106 0.82483 0.71270 0.96722 1.15048 0.96928 0.10691 0.40381 0.07427 1.15912 0.83108 0.82130 0.70563 0.96390 1.16784 0.97301 0.03255 0.41306 0.09349 1.15926 0.83100 0.82644 0.71948 0.96720 1.14545 0.95379 0.09682 0.43837 0.08404 1.15972 0.83036 0.87774 0.76126 0.87582 0.95339 1.10546 -0.06082 0.33346 0.30695 1.15909 0.83117 0.82712 0.71700 0.92855 1.21202 0.97224 0.08536 0.45005 0.17550 1.15983 0.83018 0.89250 0.77767 0.86789 0.90504 1.10988 -0.06822 0.29006 0.22212 1.15907 0.83122 0.80805 0.70217 0.94067 1.21711 0.93687 0.07054 0.43160 0.05291 1.17411 0.81408 0.74357 0.32910 0.80309 0.93588 0.92044 -0.09859 0.24987 -0.04378 1.17424 0.81407 0.76503 0.30587 0.84910 0.84524 0.91106 -0.07662 0.20597 0.08701 1.17448 0.81398 0.78447 0.20810 0.84651 0.77851 0.88207 0.10280 0.17234 0.06866 1.17428 0.81431 0.77731 0.15752 0.87053 0.86140 0.83716 -0.02115 0.17641 0.19442 1.17443 0.81439 0.78537 0.16020 0.86269 0.80345 0.84026 0.04682 0.16677 0.14320 1.17423 0.81432 0.73600 0.72104 0.92138 0.96463 0.81027 0.14856 0.21066 0.13034 1.17423 0.81436 0.73549 0.70806 0.98245 0.96251 0.75056 0.19988 0.21359 0.07697 1.17423 0.81434 0.73536 0.70100 0.85373 0.96019 0.87864 0.11634 0.21973 0.14992 1.17442 0.81411 0.76764 0.31619 0.85705 0.78809 0.91837 -0.10163 0.18975 -0.13734 1.17431 0.81404 0.75347 0.39969 0.90074 0.81332 0.91037 -0.15863 0.20902 -0.29766 1.17434 0.81411 0.76239 0.52240 0.88741 0.79729 0.92311 0.04726 0.24602 0.23690 1.17431 0.81411 0.74488 0.53528 0.93602 0.80757 0.89409 0.11388 0.28176 0.05471 1.17432 0.81408 0.74582 0.53847 0.90187 0.79987 0.93208 -0.00557 0.28121 0.15694 1.17439 0.81400 0.75000 0.57519 0.91923 0.75549 0.93242 0.06870 0.25313 0.16578 1.17438 0.81395 0.75083 0.58006 0.94485 0.74768 0.91550 0.14652 0.22989 0.09230 1.17426 0.81439 0.73357 0.70642 0.81456 0.95145 0.92017 0.12717 0.21419 0.18945 1.17426 0.81439 0.73355 0.70665 0.96022 0.95152 0.77439 0.23071 0.21452 0.08552 0.50188 0.20963 0.51027 0.24727 0.51028 0.24691 0.50952 0.24706 0.50955 0.24717 0.50321 0.22563 0.50890 0.24436 0.50893 0.24449 0.50382 0.22784 0.48728 0.20836 0.51444 0.27891 0.51785 0.24359 0.51776 0.24336 0.51602 0.26595 0.51433 0.23364 0.51054 0.25283 0.51057 0.25270 0.51318 0.26729 0.51061 0.25158 0.51317 0.26766 0.51059 0.25174 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 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 H H H H H H H H H H H H H H H H H H H H H -0.299131 -0.277692 -0.199732 -0.160990 -0.221834 -0.143332 -0.358112 0.013062 -0.150230 0.172230 0.119033 0.168077 0.157802 0.202430 -0.631439 -0.618095 -0.603482 0.413349 0.481328 -0.411223 -0.356607 -0.339089 -0.408343 -0.395965 -0.645611 -0.645732 0.288490 0.242460 0.242809 0.243421 0.243276 0.271159 0.246732 0.246588 0.268335 0.304364 0.206654 0.238562 0.238880 0.218032 0.252028 0.236634 0.236730 0.219527 0.237814 0.219170 0.237663 0.00000 4.28589309e+00 2.33186917e-01 3.13508899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.8937 0.5927 0.7969 10.9388 -131.3115 -157.0015 -142.0638 -0.9191 -10.0104 1.0480 12.1474 -13.5426 1.3951 -0.9191 -10.0104 1.0480 731.2092 26.8327 -24.8464 -33.8734 36.1502 -137.7640 58.8886 16.0116 -22.2717 4.6397 -19636.4042 -251.6478 -2244.6237 -441.7316 572.9053 -464.3354 -56.6826 571.3428 -56.4465 -3804.6374 -3614.2189 -440.7051 38.7344 268.9744 -155.9501 0 -1192.598438 6.515E-9 1.546E-5 9.0313244,-10.0685736,1.0372492,-0.6833435,-7.4424739,0.7791821 C01 [X(C17H21N7O2)] 4.2858931 0.2331869 0.3135089 @ 0.000000278 -0.000001013 -0.000005549 0.000031239 -0.000009139 -0.000019069 0.000020300 -0.000075209 0.000010198 0.000021796 -0.000014136 0.000011418 -0.000000010 -0.000014784 -0.000010810 0.000019694 -0.000011823 0.000030744 0.000012310 0.000036708 -0.000028854 -0.000041047 -0.000000930 0.000034336 -0.000006739 0.000021181 0.000018229 -0.000047570 0.000026888 0.000005562 -0.000006199 0.000013418 -0.000033188 0.000039953 0.000005088 -0.000022351 0.000001526 0.000015756 -0.000014381 -0.000050723 0.000025254 0.000038395 0.000001430 0.000018113 -0.000007380 0.000002591 -0.000003134 -0.000015126 0.000002584 -0.000012296 0.000002682 0.000020383 0.000004250 -0.000010508 0.000024892 0.000002807 -0.000004715 -0.000015908 -0.000005798 -0.000006226 0.000018002 -0.000013740 -0.000004499 0.000009927 -0.000004905 -0.000008062 -0.000016217 0.000007314 0.000010127 -0.000011117 -0.000006710 0.000004750 -0.000022438 -0.000009535 0.000003172 -0.000005419 0.000005937 0.000007806 0.000000902 -0.000001908 -0.000001701 0.000006043 0.000004768 0.000002995 -0.000002830 0.000000810 -0.000002676 0.000002083 0.000002252 -0.000003071 -0.000006512 0.000000129 0.000000946 -0.000004807 0.000003110 -0.000003246 -0.000000719 0.000006300 -0.000011832 -0.000000006 0.000004327 0.000001678 -0.000000013 0.000003824 -0.000004048 -0.000003984 -0.000011696 -0.000007089 0.000004053 -0.000011441 0.000001233 0.000000392 0.000011433 0.000000795 -0.000007814 0.000003001 0.000010326 -0.000002519 0.000000075 -0.000001134 0.000000395 -0.000000575 0.000004521 -0.000001244 0.000001401 0.000004954 -0.000000945 0.000001137 0.000004674 0.000002049 -0.000004795 0.000007367 0.000002610 -0.000003125 -0.000002372 0.000001210 -0.000003239 0.000002252 0.000008140 -0.000005348 0.000008726 334.22759999999977 AuxInfo=1/0/N:25,26,15,16,17,23,24,21,22,20,19,18,10,11,12,13,14,8,6,7,9,3,4,5,1,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,25.1,26.1/rA:47O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s3;s4s6s10;s1s5s10;s3s6s7;s2s4s5;s3;s4;s5;s9;;s8s19;s18;s18;s19s21;s19s22;s9;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s7;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000239627 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H21N7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.22759999999977 0 1 AuxInfo=1/0/N:25,26,15,16,17,23,24,21,22,20,19,18,10,11,12,13,14,8,6,7,9,3,4,5,1,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,25.1,26.1/rA:47O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s3;s4s6s10;s1s5s10;s3s6s7;s2s4s5;s3;s4;s5;s9;;s8s19;s18;s18;s19s21;s19s22;s9;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s7;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9992.inp" -scrdir="/scratch/" chk=000239627-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 000239627 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 1 1 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 (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| 0.000232 0.000050 0.096653 0.025218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.845476e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.0415895801 302 708 302 94 94 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 47 47 47 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 0 334.22759999999977 AuxInfo=1/0/N:25,26,15,16,17,23,24,21,22,20,19,18,10,11,12,13,14,8,6,7,9,3,4,5,1,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,25.1,26.1/rA:47O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s3;s4s6s10;s1s5s10;s3s6s7;s2s4s5;s3;s4;s5;s9;;s8s19;s18;s18;s19s21;s19s22;s9;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s7;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.718125 0.000000 3.144436 5.481053 0.000000 4.199827 2.347572 3.578252 0.000000 2.373813 2.344943 3.771088 2.411080 0.000000 4.740498 4.805849 2.304149 2.464919 4.111305 0.000000 5.620345 7.066738 2.475937 4.775443 5.901195 2.376746 0.000000 5.946170 8.156271 2.972968 5.946781 6.709710 3.666311 1.384161 0.000000 11.167283 14.521118 9.050827 12.434840 12.720123 10.224945 7.897405 6.558981 0.000000 2.430256 4.099168 1.419266 2.440116 2.379453 2.310702 3.582314 4.330283 10.461122 0.000000 3.696963 3.590218 2.247378 1.385895 2.738382 1.380992 3.480267 4.586752 11.051643 1.404715 0.000000 1.275298 3.704534 2.597968 2.926369 1.447712 3.673266 4.966596 5.567660 11.348728 1.433692 2.498643 0.000000 4.425976 5.748818 1.385519 3.516515 4.523633 1.371798 1.379531 2.430301 8.949451 2.232267 2.163464 3.646585 0.000000 3.705675 1.266087 4.217083 1.416625 1.419573 3.731468 5.897346 6.934791 13.261936 2.833364 2.424601 2.567386 4.551631 0.000000 3.151541 6.622183 1.478086 4.946995 4.605385 3.743471 3.169304 2.985899 8.149842 2.564134 3.679258 3.203278 2.596035 5.364771 0.000000 5.674205 2.826200 4.712141 1.474380 3.773217 2.948844 5.301536 6.614776 13.173390 3.787078 2.483485 4.400586 4.267246 2.500308 6.160843 0.000000 2.801576 2.727760 5.070101 3.741144 1.480248 5.591553 7.321519 8.041487 13.809001 3.748916 4.217687 2.503770 5.952290 2.450492 5.663570 4.950777 0.000000 10.052939 13.216864 7.769418 11.094483 11.484081 8.852453 6.513169 5.187357 1.395578 9.186825 9.715198 10.142543 7.594329 11.963598 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4.166978 3.216612 2.784705 7.573663 3.279325 4.273186 3.950292 2.945003 6.042183 1.101319 6.703868 6.367889 6.406016 4.425981 3.923252 6.668543 5.132942 5.825639 3.998448 8.862791 7.734455 1.807026 0.000000 3.857763 7.291338 2.129076 5.560661 5.321778 4.167671 3.219198 2.776637 7.545975 3.278129 4.272929 3.949039 2.945959 6.041417 1.101233 6.702852 6.367197 6.381526 4.412193 3.917774 6.652471 5.103226 5.815075 3.971944 8.838901 7.700029 1.807199 1.786626 0.000000 6.140149 3.588899 4.860580 2.122824 4.403064 2.922437 5.129821 6.462611 12.970025 4.118232 2.786923 4.883366 4.242719 3.227506 6.314527 1.103060 5.618837 11.590706 8.752865 7.341309 11.097258 10.750398 9.747620 9.358524 13.899898 13.617172 6.647491 6.923140 6.688288 0.000000 6.143300 3.577661 4.872592 2.123715 4.400148 2.937559 5.146372 6.483823 13.004293 4.126504 2.796069 4.886449 4.257894 3.221825 6.326154 1.103159 5.612651 11.622470 8.778424 7.363111 11.125997 10.781855 9.773218 9.387173 13.933884 13.653889 6.656274 6.700841 6.935870 1.791671 0.000000 6.094886 2.306712 5.610602 2.087715 3.926032 4.017556 6.384253 7.680956 14.236536 4.527804 3.364902 4.857673 5.302428 2.514062 7.016524 1.099689 4.840468 12.867955 10.059506 8.672307 12.463548 11.933863 11.133131 10.545708 15.235808 14.792838 7.122369 7.593030 7.589417 1.807642 1.807147 0.000000 3.563850 2.691356 5.712166 4.060301 2.128106 6.059486 7.882685 8.653227 14.475705 4.378797 4.698111 3.235950 6.516809 2.729506 6.354944 5.115931 1.102415 13.285129 10.972636 9.948770 13.398961 12.013071 12.331979 10.825500 15.761317 14.560922 5.707232 6.935011 7.160088 5.935365 5.651908 4.868056 0.000000 3.557331 2.698166 5.709330 4.063149 2.128321 6.060343 7.881854 8.647498 14.455704 4.376296 4.698715 3.231989 6.515715 2.733371 6.350349 5.119724 1.102491 13.268212 10.963139 9.943533 13.386600 11.995007 12.323221 10.810864 15.742618 14.536501 5.701991 7.156734 6.928854 5.664457 5.933108 4.869330 1.786162 0.000000 2.244102 3.805480 5.052125 4.498350 2.088530 6.008744 7.451552 7.995826 13.411329 3.900451 4.689465 2.485316 6.127879 3.356568 5.355683 5.824759 1.099806 12.291461 10.187581 9.318855 12.551801 10.955157 11.591523 9.857451 14.754247 13.374419 4.522145 6.040940 6.041661 6.448235 6.442743 5.832537 1.810852 1.810601 0.000000 6.453056 7.302563 3.341290 4.957760 6.439490 2.498069 1.030215 2.120791 8.286813 4.244921 3.814860 5.672301 2.037113 6.219144 4.182740 5.193807 7.901052 6.891265 4.005969 2.548399 6.263035 6.272912 4.889938 4.908518 9.108596 9.118319 5.191781 4.214794 4.219845 4.912735 4.927851 6.293468 8.410904 8.412402 8.144954 0.000000 7.973361 9.538062 4.879035 7.209072 8.436925 4.747119 2.537871 2.121935 6.295938 6.099924 5.977921 7.450513 3.917396 8.402508 5.102568 7.502818 9.847458 4.924488 2.192050 1.109263 4.074772 4.656790 2.672976 3.498025 6.950431 7.321783 6.203770 4.831841 4.832978 7.181957 7.200849 8.602436 10.405209 10.403432 9.925332 2.309263 0.000000 11.412117 13.981932 8.747864 11.721886 12.517797 9.315783 6.950747 5.843003 2.722860 10.146201 10.395333 11.286679 8.233438 12.772678 8.260786 12.179086 13.789159 2.198311 3.447633 4.648063 1.093179 3.454758 2.155705 3.914815 2.529080 4.186659 9.217422 7.726887 7.713081 11.865046 11.893477 13.276337 14.411605 14.400006 13.602694 7.007951 4.731837 0.000000 8.637811 12.353524 6.899684 10.439879 10.382696 8.478191 6.360298 4.982300 2.718912 8.254674 9.062767 8.964132 7.119680 11.087873 5.779861 11.378039 11.358142 2.199087 3.444496 4.681926 3.452753 1.093493 3.907592 2.151897 4.181975 2.526679 6.375215 5.237882 5.202281 11.286799 11.319645 12.383685 12.042150 12.020744 10.872383 7.028565 5.612074 4.374803 0.000000 9.937833 11.915213 6.991065 9.598896 10.685901 7.143821 4.858102 4.023668 4.622977 8.313797 8.335947 9.588558 6.218643 10.755355 6.858503 9.910538 12.049982 3.452269 2.182308 2.702785 2.159593 3.912140 1.097886 3.435479 4.902051 5.922418 7.922508 6.424939 6.420682 9.562905 9.585525 11.009977 12.633399 12.628115 12.018226 4.718344 2.409880 2.462298 5.005477 0.000000 6.592524 9.960586 4.481649 7.985895 8.094218 6.009325 3.964408 2.624717 4.629798 5.870482 6.604243 6.719100 4.647664 8.695325 3.522890 8.904943 9.185753 3.460543 2.175214 2.752645 3.916951 2.165200 3.427802 1.095092 5.927490 4.911240 4.327274 3.034301 2.999590 8.830173 8.858258 9.913323 9.860461 9.844716 8.831045 4.738410 3.845577 5.009841 2.473272 4.340018 0.000000 12.747124 15.732695 10.364829 13.542727 14.102076 11.208288 8.844521 7.624623 2.143695 11.777339 12.187098 12.792882 10.039997 14.497503 9.654267 14.112440 15.281174 2.819053 5.220035 6.570284 2.867626 4.178647 4.198146 5.176587 1.109000 3.283903 10.492560 9.170139 8.972488 13.774158 13.922993 15.198620 15.976878 15.859282 14.976378 9.024975 6.823923 2.326849 4.674318 4.681656 6.190200 0.000000 12.747995 15.745867 10.368462 13.555632 14.109684 11.219683 8.850760 7.628788 2.143729 11.783669 12.197584 12.797559 10.047247 14.508933 9.651723 14.129206 15.287625 2.818697 5.221959 6.574135 2.868000 4.178150 4.199860 5.177233 1.108929 3.285166 10.488826 8.989242 9.144864 13.907221 13.824190 15.217386 15.884065 15.967630 14.979317 9.033495 6.829133 2.326976 4.672904 4.684182 6.190868 1.793814 0.000000 13.271115 16.598244 11.138831 14.480184 14.823872 12.219500 9.863170 8.560834 2.108886 12.552801 13.101465 13.456411 10.976666 15.342557 10.258395 15.161580 15.917873 3.386445 6.193102 7.627599 3.961419 4.576204 5.363412 5.828175 1.101036 2.575494 10.993380 9.670147 9.643751 14.921564 14.957218 16.236665 16.581462 16.560472 15.514982 10.158803 8.028652 3.616939 4.731474 6.003086 6.737356 1.786761 1.786393 0.000000 10.704854 14.509772 9.083165 12.604842 12.519514 10.617675 8.450656 7.076896 2.144148 10.426248 11.231624 11.096927 9.275558 13.248148 7.950241 13.521534 13.448273 2.820855 5.216329 6.588351 4.176916 2.868241 5.171543 4.193779 3.285620 1.108698 8.481682 7.503992 7.250847 13.345699 13.501866 14.532369 14.187045 14.048491 12.913125 9.035527 7.372689 4.677172 2.323319 6.183033 4.688189 3.761677 4.167662 3.351223 0.000000 12.207220 15.956120 10.487228 13.993819 13.997053 11.918568 9.667164 8.291609 2.108647 11.857956 12.609959 12.575938 10.590331 14.690129 9.394822 14.855063 14.952738 3.387914 6.192712 7.637966 4.574697 3.964282 5.826589 5.363016 2.574532 1.101069 9.962966 8.820971 8.785428 14.700516 14.739131 15.889016 15.633777 15.607448 14.427346 10.165815 8.300617 4.734700 3.614965 6.730402 6.012287 3.345490 3.350102 2.132011 1.786268 0.000000 10.715916 14.534520 9.097742 12.629175 12.538431 10.640021 8.467246 7.091405 2.144994 10.443832 11.253452 11.112617 9.293742 13.271116 7.957480 13.549433 13.465771 2.826283 5.227158 6.601542 4.182494 2.876565 5.180068 4.204249 3.283192 1.108793 8.487178 7.292227 7.473202 13.493243 13.410316 14.562437 14.092651 14.180807 12.926485 9.053798 7.386327 4.680514 2.329922 6.191589 4.699254 4.165956 3.760163 3.345382 1.793848 1.786143 0.000000 C17H21N7O2 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 0 334.22759999999977 AuxInfo=1/0/N:25,26,15,16,17,23,24,21,22,20,19,18,10,11,12,13,14,8,6,7,9,3,4,5,1,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,25.1,26.1/rA:47O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s3;s4s6s10;s1s5s10;s3s6s7;s2s4s5;s3;s4;s5;s9;;s8s19;s18;s18;s19s21;s19s22;s9;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s7;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6417956 0.0596719 0.0546931 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= 19701 NPrTT= 101185 LenC2= 14210 LenP2D= 43730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.27D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 275 275 277 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1192.10152063311 -1191.21492514148 0.886595491630 -1192.08235661858 -0.867431477093 -1192.53699070412 -0.454634085541 -1192.54764069793 -0.010649993812 -1192.59406922775 -0.046428529823 -1192.59795109160 -0.003881863846 -1192.59832951561 -0.000378424014 -1192.59839196248 -0.000062446863 -1192.59841215742 -0.000020194944 -1192.59844120486 -0.000029047437 -1192.59843913491 0.000002069948 -1192.59844247484 -0.000003339931 -1192.59844644742 -0.000003972578 -1192.59844692270 -0.000000475281 -1192.59844693583 -0.000000013134 -1192.59844693631 -0.000000000481 -1192.59844693631 0.000000000001 -1192.59844693639 -0.000000000077 -1192.59844694 19 1.187056458159e+03 -7.081548209257e+03 2.550851714581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 939524096 MDV= 939335863 LenX= 939335863 LenY= 939244218 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523320 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= 590000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 2.09D+03 3.96D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 6.26D+02 5.11D+00. 141 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.68D+00 1.26D-01. 141 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 7.54D-04 2.48D-03. 102 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.10D-07 3.32D-05. 22 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.26D-11 4.07D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.19D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 690 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 608.731 -5.241 257.490 -0.080 0.149 116.257 1034.223 -20.524 566.003 -0.321 0.118 183.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5662S Sun Feb 4 15:27:33 2018 -18.73175 -18.73170 -14.07469 -14.06906 -14.05601 -14.04550 -14.04454 -14.03797 -13.99944 -10.02830 -10.01255 -10.00626 -9.97607 -9.95675 -9.94410 -9.94272 -9.94238 -9.94045 -9.92580 -9.92364 -9.91514 -9.91365 -9.91143 -9.90932 -9.90812 -9.90762 -0.97779 -0.96625 -0.93950 -0.93260 -0.88328 -0.88111 -0.84536 -0.82649 -0.79797 -0.77080 -0.71232 -0.69524 -0.68995 -0.66822 -0.65923 -0.65640 -0.64049 -0.62749 -0.59446 -0.58648 -0.56803 -0.55721 -0.54339 -0.52777 -0.51410 -0.49342 -0.48247 -0.47548 -0.46144 -0.44746 -0.44612 -0.43761 -0.42757 -0.42612 -0.42108 -0.40886 -0.40615 -0.39457 -0.39391 -0.38417 -0.38101 -0.38052 -0.37758 -0.37066 -0.36840 -0.36239 -0.35855 -0.35322 -0.35161 -0.34334 -0.34005 -0.33580 -0.33373 -0.33048 -0.32693 -0.30309 -0.28937 -0.26829 -0.24616 -0.24519 -0.24454 -0.23218 -0.22588 -0.21968 -0.21421 -0.20133 -0.18366 -0.16089 -0.07736 -0.04628 -0.04042 -0.01541 0.00680 0.01622 0.04369 0.05742 0.06968 0.07087 0.07825 0.07996 0.08313 0.08893 0.08909 0.09407 0.10351 0.10663 0.10701 0.11728 0.12215 0.12738 0.12952 0.13032 0.13994 0.14816 0.15069 0.15396 0.15658 0.16988 0.17234 0.17410 0.17974 0.18236 0.18748 0.18947 0.19032 0.20029 0.20106 0.20376 0.20385 0.21028 0.21205 0.21864 0.22502 0.22543 0.22836 0.24155 0.24898 0.25662 0.26497 0.26552 0.27238 0.27726 0.27814 0.28826 0.29279 0.29982 0.30106 0.30902 0.31104 0.31276 0.31369 0.32339 0.32773 0.33305 0.33394 0.33824 0.33897 0.34040 0.34622 0.35139 0.36268 0.36307 0.36932 0.37753 0.38411 0.38505 0.39270 0.39454 0.40111 0.40277 0.40610 0.41824 0.41889 0.42431 0.42916 0.43246 0.43443 0.43866 0.44209 0.45544 0.47596 0.47656 0.48623 0.49364 0.49445 0.50593 0.52248 0.52800 0.53811 0.54524 0.54806 0.56652 0.57371 0.58489 0.60226 0.61865 0.62353 0.63097 0.63841 0.64467 0.65567 0.66546 0.66679 0.68729 0.68964 0.70755 0.70904 0.73987 0.74887 0.76406 0.76865 0.78818 0.79436 0.80280 0.81146 0.83048 0.83063 0.83732 0.86424 0.87710 0.88898 0.89657 0.90382 0.91057 0.92407 0.92916 0.95729 0.96355 0.98456 0.98699 1.00027 1.00965 1.02050 1.03183 1.04217 1.04290 1.05663 1.06330 1.07141 1.07213 1.08049 1.08714 1.09374 1.09651 1.10133 1.11698 1.12149 1.12558 1.14919 1.16756 1.18209 1.18776 1.21600 1.23957 1.26299 1.28328 1.29452 1.29865 1.32415 1.36165 1.40560 1.43868 1.45485 1.46282 1.49737 1.53255 1.54128 1.55031 1.68841 1.73153 22.28562 22.32662 22.40835 22.47170 22.51327 22.53203 22.55593 22.55756 22.56576 22.57156 22.57401 22.59761 22.61461 22.66557 22.71540 22.74545 22.78484 31.43963 31.48440 31.50112 31.51191 31.52939 31.53931 31.57252 41.56301 41.57777 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 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 H H H H H H H H H H H H H H H H H H H H H -0.299052 -0.277707 -0.199715 -0.160938 -0.221677 -0.143390 -0.358133 0.013049 -0.150235 0.172131 0.119144 0.167949 0.157874 0.202298 -0.631418 -0.618131 -0.603448 0.413384 0.481405 -0.411215 -0.356721 -0.339117 -0.408375 -0.396024 -0.645756 -0.645632 0.288505 0.242437 0.242779 0.243428 0.243297 0.271150 0.246712 0.246577 0.268325 0.304373 0.206673 0.238588 0.238926 0.218039 0.252059 0.236688 0.236769 0.219549 0.237805 0.219129 0.237641 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 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 -0.299052 -0.277707 -0.199715 -0.160938 -0.221677 -0.143390 -0.053760 0.013049 -0.150235 0.172131 0.119144 0.167949 0.157874 0.202298 0.142303 0.139744 0.158166 0.413384 0.481405 -0.204542 -0.118133 -0.100191 -0.190336 -0.143965 0.047250 0.048943 0.00000 -4.25196046e+00 -6.65582179e-01 4.81527293e-03 6.08730981e+02 -5.24073498e+00 2.57490070e+02 -8.01781762e-02 1.48906467e-01 1.16256931e+02 -0.0007 0.0004 0.0014 1.4656 2.1310 6.1423 16.3107 25.6721 27.1900 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3036 25.6469 27.1797 52.3170 76.3695 83.0096 90.4302 107.3389 110.0239 110.7740 117.3660 127.9668 128.9056 162.3680 165.4205 176.7096 195.4509 208.1925 224.8687 237.4743 241.7373 254.4431 268.1375 292.6062 314.0359 324.0227 356.0741 369.5368 376.8144 389.9738 394.3262 413.1625 425.9101 438.7353 460.0405 486.7412 510.9256 527.7320 539.9655 581.2221 608.7503 633.3110 638.2189 685.9417 692.8106 701.3351 701.8552 727.3855 729.0934 738.5315 779.7519 796.8196 805.9150 826.9214 881.2274 916.2801 942.1478 952.3820 953.2490 958.4851 971.1587 994.4303 1030.8590 1051.5965 1056.6588 1092.8514 1107.2711 1111.1178 1129.6960 1132.4504 1133.4669 1133.9479 1166.0157 1179.0996 1196.2960 1197.0334 1226.7154 1230.0793 1253.7368 1259.1188 1267.9291 1299.0105 1302.2049 1324.1338 1357.4033 1367.8107 1381.1573 1394.7978 1412.0906 1426.5034 1430.4353 1441.7232 1448.3765 1459.8315 1461.6406 1465.0248 1474.4290 1476.9749 1477.8121 1480.1129 1480.8736 1486.0805 1492.0002 1494.1195 1505.1028 1519.4890 1527.6534 1546.6048 1556.1906 1579.5414 1601.0955 1629.1648 1632.7418 1645.9032 2943.3594 2950.7693 2972.4334 3004.3124 3008.7519 3009.3458 3010.1244 3013.4108 3092.4019 3099.7220 3100.0030 3109.6275 3110.9791 3114.5042 3120.5155 3135.6589 3136.6114 3145.6362 3166.6020 3171.0848 3409.8104 5.2937 3.3724 5.4677 4.6008 2.3042 4.2833 3.7206 5.4379 1.2896 1.5639 1.1779 2.6397 2.7566 5.1680 2.3639 1.1681 1.2449 2.7926 4.5814 4.3545 4.4126 3.4824 3.2915 2.9184 6.4087 3.6795 4.1412 4.3222 8.3276 7.9707 4.1400 6.5655 3.1340 5.0146 4.8234 4.2560 5.7346 2.2220 5.0398 5.3559 1.2852 7.1749 6.4655 11.5466 8.0519 6.4154 11.2622 5.3109 11.0909 3.4344 5.3958 5.5151 1.3175 1.6463 4.4121 1.4244 3.1009 1.4404 2.7665 5.3638 1.3533 2.8721 2.8469 3.0662 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