Gaussian 09 GINC-KIMIK2031 CBGUSER 000248769 EM64L-G09RevD.01 26-Jan-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 208.12929999999994 0 1 AuxInfo=1/0/N:9,10,14,12,7,8,16,11,13,15,6,5,4,2,1,3/E:(1,2)(5,6)/CRV:9.3,10.3,14.1,16.1/rA:34OO1O1NNCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s5;s11;s2s4s11;s12;s1s3s6;s5s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s4;s12;s12;s14;s14;s16;s16;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31976.inp" -scrdir="/scratch/" chk=000248769.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 000248769 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 16 16 15 34 13 15 6 13 26 11 16 33 7 8 15 9 17 18 10 19 20 10 21 22 23 24 12 13 25 14 27 28 16 29 30 31 32 1.3688 0.9979 1.2206 1.2109 1.4836 1.3962 1.036 1.4963 1.4988 1.0258 1.5528 1.544 1.5472 1.5378 1.1085 1.1009 1.5373 1.1013 1.1122 1.5431 1.1037 1.1032 1.1058 1.102 1.5481 1.5462 1.1177 1.5386 1.1094 1.1019 1.544 1.1025 1.1031 1.1047 1.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 13 11 11 16 4 4 4 7 7 8 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 5 5 5 12 12 13 11 11 11 14 14 27 2 2 4 12 12 12 16 16 29 1 1 3 5 5 5 14 14 31 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 34 13 26 26 16 33 33 7 8 15 8 15 15 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 12 13 25 13 25 25 14 27 28 27 28 28 4 11 11 16 29 30 29 30 30 3 6 6 14 31 32 31 32 32 112.0414 123.6646 115.5902 118.0119 106.376 109.5611 110.0268 113.2692 114.1618 104.3215 105.2257 108.058 111.8066 105.9931 109.1434 112.6768 110.2175 112.5558 106.261 105.0995 112.23 110.0577 112.3162 110.3398 106.8424 107.3623 110.5072 111.0524 110.8805 110.6674 106.4144 107.0993 110.1505 110.9995 110.3543 111.4338 106.8373 107.5313 110.2677 110.9632 110.1747 111.4033 106.528 106.261 110.9552 110.7147 111.5816 111.462 105.9507 122.8708 121.2744 115.6508 106.0101 111.0947 111.1931 111.3303 111.0325 106.2674 119.5754 112.8872 127.5343 107.7201 111.1274 107.4661 112.5955 110.8006 107.035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 13 13 13 26 26 26 6 6 26 26 16 16 16 33 33 33 11 11 11 33 33 33 4 4 4 8 8 8 15 15 15 4 4 4 7 7 7 15 15 15 4 4 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 5 13 13 13 25 25 25 5 5 12 12 25 25 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 6 6 6 6 6 6 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 3 6 7 8 15 7 8 15 2 11 2 11 12 13 25 12 13 25 14 31 32 14 31 32 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 3 1 3 1 3 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 14 27 28 14 27 28 14 27 28 2 4 2 4 2 4 16 29 30 16 29 30 16 29 30 5 31 32 5 31 32 5 31 32 0.6669 -178.7374 -70.3299 50.084 172.4097 90.5138 -149.0722 -26.7465 -7.3578 177.7776 -167.7714 17.364 24.1222 -96.0239 146.1859 -94.7735 145.0804 27.2903 -24.5337 -148.3063 94.8965 94.0564 -29.7162 -146.5134 151.9409 33.2532 -84.5399 26.574 -92.1137 150.0932 -93.0083 148.304 30.5109 -155.6412 82.0048 -36.8399 -30.8326 -153.1866 87.9687 86.2269 -36.1271 -154.9718 -142.1287 38.5246 97.0687 -82.278 -18.27 162.3833 -12.1001 -133.1407 109.0034 105.8751 -15.1655 -133.0214 -135.6952 103.2642 -14.5917 23.4776 -96.5568 145.3216 145.7758 25.7414 -92.3802 -95.1341 144.8315 26.7099 -7.0408 112.8632 -128.6119 113.7644 -126.3316 -7.8067 -128.3864 -8.4824 110.0425 -14.4575 -135.9236 106.7256 105.7476 -15.7186 -133.0693 -136.2475 102.2863 -15.0644 149.198 -35.8483 30.6576 -154.3886 -90.3113 84.6425 -0.5232 120.5605 -121.3016 120.5414 -118.3749 -0.237 -121.2256 -0.1418 117.996 15.3223 138.1991 -101.9643 -105.6094 17.2674 137.1041 136.2046 -100.9186 18.918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8081 LenP2D= 26737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.43D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00220 0.00242 0.00295 0.00513 0.00537 0.00931 0.01071 0.01864 0.01925 0.02111 0.02311 0.02348 0.03142 0.03595 0.03727 0.03959 0.04212 0.04318 0.04584 0.04810 0.04869 0.05015 0.05046 0.05145 0.05365 0.05409 0.05494 0.05540 0.05689 0.05752 0.05992 0.06018 0.06636 0.06807 0.07063 0.07198 0.07272 0.07308 0.07341 0.08098 0.08367 0.08795 0.09288 0.09468 0.09658 0.11264 0.11380 0.12528 0.14833 0.15609 0.16117 0.19265 0.19314 0.20778 0.21043 0.22923 0.23264 0.24528 0.25382 0.25807 0.26068 0.26580 0.27006 0.27331 0.27597 0.27960 0.28136 0.28792 0.29727 0.31362 0.31821 0.31858 0.32427 0.32649 0.32695 0.32879 0.33129 0.33161 0.33285 0.33341 0.33395 0.33429 0.33474 0.33525 0.33544 0.33594 0.36175 0.38441 0.42048 0.43359 0.46186 0.48116 0.51377 0.84414 0.98107 RFO step: Lambda=-1.06782893D-07. 1 2 0.00062255 0.00000026 0.00000608 0.00000608 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 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 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 2.63971 1.88205 2.41024 2.36928 2.77919 2.58844 1.96204 2.82914 2.82595 1.94317 2.97184 2.96858 2.89425 2.92976 2.08536 2.08685 2.93392 2.08629 2.08504 2.96092 2.08755 2.08380 2.08383 2.08738 2.97347 2.93095 2.09080 2.93904 2.08512 2.08305 2.93311 2.09137 2.08692 2.08465 2.09181 1.89524 2.19394 2.10026 1.98890 1.86019 1.95322 1.94923 1.97932 1.97633 1.83880 1.78615 1.94054 1.94628 1.85499 1.84501 1.95712 1.93002 1.97938 1.89287 1.86111 1.95446 1.84808 1.97731 1.92729 1.89149 1.85783 1.92799 1.93098 1.95254 1.91645 1.87875 1.85976 1.93423 1.92436 1.91746 1.94979 1.87900 1.87299 1.94697 1.91857 1.94270 1.93350 1.85000 1.82893 1.91313 1.94673 1.95014 1.95818 1.86778 2.19635 2.11234 1.97438 1.80236 1.93395 1.96072 1.91642 1.96650 1.88375 2.11705 1.96887 2.19726 1.83482 1.92741 1.90103 1.99067 1.92539 1.88317 0.00156 -3.13812 -1.02064 1.00493 3.13641 2.10651 -2.15110 -0.01963 0.01383 -3.11165 -3.11412 0.04358 0.31271 -1.81951 2.41673 -1.82292 2.32806 0.28111 -0.58787 -2.74264 1.47549 1.55026 -0.60451 -2.66957 2.72020 0.66845 -1.39097 0.58519 -1.46655 2.75722 -1.49469 2.73675 0.67733 -2.69887 1.41232 -0.64588 -0.56184 -2.73383 1.49115 1.51401 -0.65798 -2.71618 -3.10567 0.03795 1.02646 -2.11312 -0.95490 2.18871 -0.39296 -2.51619 1.68839 1.60142 -0.52181 -2.60041 -2.55116 1.60880 -0.46981 0.33253 -1.75299 2.45154 2.49042 0.40490 -1.67376 -1.66745 2.53022 0.45155 0.03745 2.13383 -2.06528 2.14499 -2.04183 0.04225 -2.05335 0.04302 2.12710 0.08047 -2.01472 2.20311 2.21534 0.12016 -1.94520 -2.01407 2.17393 0.10857 2.96406 -0.19277 0.87250 -2.28433 -1.23115 1.89520 -0.42272 1.62828 -2.54631 1.64761 -2.58457 -0.47598 -2.53783 -0.48683 1.62176 0.62553 2.73934 -1.42132 -1.43774 0.67607 2.79860 2.74523 -1.42416 0.69838 -0.00005 0.00001 -0.00004 0.00002 -0.00004 -0.00001 0.00004 -0.00010 -0.00006 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00006 0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00006 -0.00004 0.00004 -0.00007 -0.00005 -0.00001 -0.00014 0.00011 0.00001 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00010 -0.00002 0.00009 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00007 -0.00006 -0.00020 0.00010 0.00013 -0.00003 -0.00001 -0.00002 0.00003 0.00012 -0.00009 0.00008 0.00003 0.00003 -0.00010 -0.00002 -0.00002 -0.00004 -0.00001 -0.00006 0.00001 0.00004 0.00006 -0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00002 0.00002 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0.00002 -0.00001 0.00005 -0.00012 -0.00002 0.00013 -0.00024 -0.00023 -0.00011 -0.00018 0.00009 0.00008 0.00008 0.00001 0.00001 0.00007 -0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00014 0.00008 -0.00006 -0.00004 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00005 0.00005 0.00018 -0.00024 0.00006 0.00039 0.00046 -0.00002 0.00002 0.00014 -0.00004 -0.00007 -0.00003 0.00003 0.00010 0.00006 -0.00014 0.00001 -0.00005 -0.00006 -0.00001 -0.00003 -0.00009 0.00009 0.00010 -0.00008 -0.00005 0.00007 0.00001 0.00003 0.00003 0.00002 -0.00010 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00027 0.00016 -0.00019 0.00010 0.00020 -0.00014 0.00018 0.00017 0.00000 0.00002 -0.00021 0.00021 0.00000 -0.00022 -0.00015 -0.00015 0.00002 -0.00002 0.00023 0.00005 -0.00007 0.00005 0.00002 -0.00001 0.00007 0.00000 0.00001 -0.00008 0.00000 0.00002 -0.00002 0.00016 0.00011 0.00018 -0.00057 -0.00062 -0.00056 -0.00075 -0.00073 -0.00006 -0.00004 -0.00045 -0.00005 -0.00023 -0.00130 -0.00090 -0.00108 -0.00002 -0.00006 -0.00011 0.00078 0.00074 0.00069 0.00020 0.00030 0.00027 0.00021 0.00031 0.00028 0.00030 0.00040 0.00038 -0.00007 0.00009 -0.00001 -0.00011 0.00005 -0.00005 -0.00023 -0.00007 -0.00017 0.00056 0.00051 0.00054 0.00050 0.00065 0.00060 -0.00022 -0.00014 -0.00019 -0.00016 -0.00008 -0.00013 -0.00032 -0.00025 -0.00029 -0.00002 0.00001 0.00003 -0.00013 -0.00010 -0.00009 0.00000 0.00003 0.00005 0.00011 0.00001 0.00005 0.00000 -0.00010 -0.00006 0.00006 -0.00004 -0.00001 0.00074 0.00072 0.00076 0.00029 0.00028 0.00032 0.00048 0.00046 0.00050 0.00008 0.00006 0.00038 0.00037 0.00025 0.00023 -0.00068 -0.00085 -0.00088 -0.00055 -0.00072 -0.00074 -0.00081 -0.00098 -0.00101 0.00045 0.00054 0.00049 0.00071 0.00080 0.00075 0.00051 0.00059 0.00055 2.63960 1.88207 2.41024 2.36934 2.77908 2.58842 1.96217 2.82890 2.82573 1.94306 2.97166 2.96867 2.89432 2.92984 2.08537 2.08686 2.93399 2.08627 2.08502 2.96089 2.08755 2.08380 2.08383 2.08737 2.97361 2.93104 2.09074 2.93900 2.08512 2.08307 2.93311 2.09134 2.08693 2.08464 2.09184 1.89528 2.19399 2.10044 1.98866 1.86025 1.95360 1.94969 1.97929 1.97635 1.83893 1.78612 1.94047 1.94625 1.85502 1.84511 1.95719 1.92988 1.97939 1.89282 1.86105 1.95445 1.84806 1.97722 1.92737 1.89159 1.85775 1.92794 1.93105 1.95254 1.91648 1.87877 1.85978 1.93413 1.92440 1.91747 1.94980 1.87902 1.87300 1.94670 1.91873 1.94250 1.93360 1.85020 1.82880 1.91331 1.94690 1.95014 1.95819 1.86757 2.19656 2.11234 1.97417 1.80221 1.93380 1.96074 1.91640 1.96673 1.88380 2.11698 1.96892 2.19728 1.83481 1.92748 1.90103 1.99068 1.92532 1.88318 0.00158 -3.13814 -1.02048 1.00504 3.13658 2.10594 -2.15172 -0.02018 0.01309 -3.11238 -3.11418 0.04354 0.31225 -1.81956 2.41649 -1.82422 2.32716 0.28002 -0.58789 -2.74270 1.47538 1.55104 -0.60377 -2.66888 2.72039 0.66874 -1.39070 0.58540 -1.46624 2.75750 -1.49439 2.73715 0.67771 -2.69894 1.41242 -0.64588 -0.56195 -2.73378 1.49110 1.51378 -0.65805 -2.71635 -3.10511 0.03846 1.02700 -2.11262 -0.95425 2.18932 -0.39317 -2.51633 1.68821 1.60127 -0.52189 -2.60054 -2.55148 1.60855 -0.47010 0.33252 -1.75298 2.45156 2.49029 0.40480 -1.67385 -1.66745 2.53025 0.45160 0.03757 2.13384 -2.06523 2.14499 -2.04192 0.04219 -2.05329 0.04299 2.12710 0.08121 -2.01399 2.20387 2.21563 0.12043 -1.94489 -2.01359 2.17439 0.10908 2.96413 -0.19271 0.87289 -2.28396 -1.23091 1.89543 -0.42340 1.62743 -2.54719 1.64707 -2.58529 -0.47672 -2.53864 -0.48781 1.62076 0.62599 2.73988 -1.42082 -1.43702 0.67686 2.79935 2.74574 -1.42356 0.69892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000015 0.002630 0.000623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.558959e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 16 16 15 34 13 15 6 13 26 11 16 33 7 8 15 9 17 18 10 19 20 10 21 22 23 24 12 13 25 14 27 28 16 29 30 31 32 1.3969 0.9959 1.2754 1.2538 1.4707 1.3697 1.0383 1.4971 1.4954 1.0283 1.5726 1.5709 1.5316 1.5504 1.1035 1.1043 1.5526 1.104 1.1034 1.5669 1.1047 1.1027 1.1027 1.1046 1.5735 1.551 1.1064 1.5553 1.1034 1.1023 1.5521 1.1067 1.1044 1.1032 1.1069 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 6 6 13 11 11 16 4 4 4 7 7 8 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 5 5 5 12 12 13 11 11 11 14 14 27 2 2 4 12 12 12 16 16 29 1 1 3 5 5 5 14 14 31 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 34 13 26 26 16 33 33 7 8 15 8 15 15 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 12 13 25 13 25 25 14 27 28 27 28 28 4 11 11 16 29 30 29 30 30 3 6 6 14 31 32 31 32 32 108.5891 125.7034 120.3363 113.9558 106.581 111.911 111.6824 113.4065 113.2356 105.3552 102.339 111.185 111.5136 106.2829 105.7115 112.1348 110.582 113.4098 108.4535 106.6339 111.9824 105.8874 113.2913 110.4254 108.3745 106.4458 110.4657 110.6371 111.8721 109.8047 107.6443 106.5565 110.8231 110.2577 109.8625 111.7146 107.6588 107.3144 111.5533 109.9259 111.3084 110.7811 105.9973 104.7901 109.6144 111.5395 111.7349 112.1953 107.0159 125.8417 121.0282 113.1237 103.2677 110.8071 112.3409 109.8026 112.672 107.931 121.2978 112.8082 125.894 105.1276 110.4322 108.9208 114.0569 110.3169 107.8979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 34 34 13 13 13 26 26 26 6 6 26 26 16 16 16 33 33 33 11 11 11 33 33 33 4 4 4 8 8 8 15 15 15 4 4 4 7 7 7 15 15 15 4 4 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 5 13 13 13 25 25 25 5 5 12 12 25 25 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 6 6 6 6 6 6 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 3 6 7 8 15 7 8 15 2 11 2 11 12 13 25 12 13 25 14 31 32 14 31 32 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 3 1 3 1 3 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 14 27 28 14 27 28 14 27 28 2 4 2 4 2 4 16 29 30 16 29 30 16 29 30 5 31 32 5 31 32 5 31 0.0895 -179.8008 -58.4785 57.5781 179.7028 120.6942 -123.2492 -1.1245 0.7925 -178.2845 -178.4262 2.4968 17.9167 -104.2501 138.4683 -104.4454 133.3878 16.1062 -33.6828 -157.1416 84.5391 88.8232 -34.6356 -152.955 155.8557 38.2993 -79.6965 33.5292 -84.0272 157.977 -85.6396 156.8041 38.8082 -154.6339 80.9202 -37.006 -32.1912 -156.6371 85.4367 86.7463 -37.6996 -155.6258 -177.9416 2.1741 58.8116 -121.0726 -54.7117 125.404 -22.5148 -144.1669 96.7378 91.7548 -29.8972 -148.9925 -146.1706 92.1773 -26.918 19.0528 -100.4389 140.4626 142.6907 23.199 -95.8995 -95.5377 144.9707 25.8721 2.1458 122.2592 -118.3318 122.8986 -116.988 2.421 -117.6483 2.4651 121.8741 4.6106 -115.4347 126.2288 126.9298 6.8845 -111.452 -115.3976 124.5571 6.2206 169.8279 -11.0452 49.9908 -130.8823 -70.54 108.5869 -24.22 93.2936 -145.8928 94.4013 -148.0852 -27.2715 -145.407 -27.8935 92.9202 35.8404 156.9524 -81.4355 -82.3762 38.7358 160.3479 157.2899 -81.5981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:9,10,14,12,7,8,16,11,13,15,6,5,4,2,1,3/E:(1,2)(5,6)/CRV:9.3,10.3,14.1,16.1/rA:34OO1O1NNCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s5;s11;s2s4s11;s12;s1s3s6;s5s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s4;s12;s12;s14;s14;s16;s16;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.176587 0.000000 2.230776 5.019497 0.000000 3.536136 2.299819 2.803841 0.000000 6.079962 3.585298 4.579795 2.795262 0.000000 2.432094 2.892289 2.478566 1.483555 4.221722 0.000000 3.284299 3.335367 3.220770 2.536217 4.801631 1.552834 0.000000 2.692838 2.932073 3.711148 2.541694 5.272921 1.544041 2.460630 0.000000 3.426782 4.096606 4.207471 3.763684 6.237583 2.468165 1.537763 2.477797 0.000000 2.990736 3.964908 4.387001 3.769197 6.487603 2.446220 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13230 0.85942 0.95097 0.87563 1.04184 1.17750 1.24827 0.24665 0.38817 0.48467 1.13240 0.85928 0.96649 0.83865 1.30168 1.06576 1.05742 0.43135 0.21326 0.37735 1.13245 0.85921 0.97225 0.83617 1.26963 1.09994 1.04314 0.42945 0.24269 0.32993 1.15918 0.83105 0.81843 0.77522 0.94612 1.02025 1.13223 0.13305 0.21930 0.42326 1.15948 0.83086 0.84369 0.77773 1.13001 0.94871 0.93269 0.41666 0.16889 0.11918 1.17442 0.81389 0.73934 0.50162 0.78262 0.86997 0.89947 -0.04222 -0.05173 -0.03498 1.17429 0.81413 0.72530 0.64973 0.91499 0.87595 0.87574 0.19245 0.15392 0.14430 1.17425 0.81416 0.72133 0.66219 0.90910 0.88601 0.88277 0.14743 0.16094 0.14735 1.17428 0.81427 0.72558 0.60304 0.88346 0.90185 0.88045 0.15079 0.18267 0.12165 1.17428 0.81426 0.72552 0.61055 0.90722 0.90948 0.84863 0.19470 0.18065 0.07920 1.17438 0.81396 0.72833 0.63824 0.88105 0.83699 0.87405 0.10718 0.11245 0.13678 1.17428 0.81422 0.72451 0.62109 0.87082 0.92048 0.87907 0.13280 0.19762 0.14197 1.17452 0.81403 0.79162 0.25094 0.89206 0.85662 0.74932 0.05197 0.06504 0.15696 1.17430 0.81426 0.72802 0.59570 0.90719 0.89040 0.86914 0.18783 0.15487 0.11930 1.17461 0.81376 0.81205 0.23751 0.81325 0.89527 0.74582 0.11853 0.13311 0.17212 1.17436 0.81426 0.73423 0.62383 0.87385 0.88534 0.86219 0.17544 0.18914 0.12022 0.51101 0.22705 0.51623 0.24660 0.51442 0.25356 0.50308 0.21148 0.51614 0.26020 0.51757 0.25870 0.51495 0.24288 0.51729 0.26713 0.50975 0.22670 0.47316 0.16742 0.50581 0.21955 0.51751 0.25836 0.51758 0.25715 0.51548 0.25279 0.51616 0.25222 0.51515 0.26042 0.50904 0.22457 0.46926 0.14923 0.5872 -1.5338 0.3592 1.6812 -76.2624 -99.5688 -95.6399 -2.2580 -0.8674 7.3287 14.2279 -9.0784 -5.1495 -2.2580 -0.8674 7.3287 -15.9910 -6.2278 10.2480 -9.6269 -47.8335 6.1424 -0.0577 -4.0737 -2.0678 2.7969 -3572.3485 -997.7729 -553.6744 226.0296 60.2368 115.7635 85.0223 83.9094 55.4092 -718.3997 -733.0766 -270.4958 24.6577 48.4956 30.5749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:9,10,14,12,7,8,16,11,13,15,6,5,4,2,1,3/E:(1,2)(5,6)/CRV:9.3,10.3,14.1,16.1/rA:34OO1O1NNCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s5;s11;s2s4s11;s12;s1s3s6;s5s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s4;s12;s12;s14;s14;s16;s16;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.405015 0.000000 2.311452 5.003120 0.000000 3.658294 2.355610 2.686790 0.000000 5.904676 3.706508 4.060646 2.654512 0.000000 2.440416 2.979210 2.483800 1.470686 4.090592 0.000000 2.971456 3.184558 3.571575 2.544336 4.979587 1.572631 0.000000 2.938987 3.177636 3.601178 2.540384 5.071596 1.570905 2.448828 0.000000 2.991676 4.141575 4.450892 3.797111 6.385678 2.498801 1.550362 2.500381 0.000000 3.001877 4.118451 4.487778 3.795930 6.431683 2.504899 2.496818 1.552566 1.566854 0.000000 6.081035 2.464086 4.693301 2.439345 1.497119 3.862067 4.588194 4.557322 5.901783 5.878273 0.000000 7.224083 3.002165 5.905697 3.637632 2.473748 4.953052 5.267805 5.729963 6.636483 6.864896 1.573491 0.000000 4.915332 1.275447 4.037543 1.369742 2.520519 2.527913 3.165644 3.154378 4.386719 4.371420 1.550994 2.579755 0.000000 7.705704 4.357815 6.064787 4.335775 2.420107 5.694058 6.029081 6.729664 7.519181 7.883288 2.478748 1.555274 3.658149 0.000000 1.396874 4.426554 1.253770 2.387788 4.509039 1.531569 2.561193 2.564776 3.238606 3.262436 4.755851 5.936093 3.723279 6.368846 0.000000 6.592692 4.408280 4.738703 3.549076 1.495431 4.876228 5.405605 6.083177 6.927016 7.277264 2.399058 2.436398 3.372136 1.552136 5.237954 0.000000 4.028710 2.409359 4.327214 2.594248 4.783219 2.151934 1.103524 2.831214 2.196426 3.015629 4.119812 4.568824 2.700330 5.486081 3.440484 5.136826 0.000000 3.067643 3.938843 3.491428 2.999031 5.109186 2.236380 1.104314 3.422698 2.232392 3.425414 4.959767 5.500950 3.730624 6.006609 2.696642 5.273423 1.791301 0.000000 2.993468 3.943867 3.538641 3.002277 5.279013 2.232706 3.417520 1.104018 3.411564 2.232670 4.926709 6.273502 3.728665 7.205892 2.692802 6.448104 3.887537 4.278832 0.000000 4.002716 2.403984 4.347647 2.584550 4.881116 2.152696 2.847227 1.103358 3.050989 2.196250 4.072602 5.158631 2.681931 6.339267 3.440689 5.928381 2.794725 3.900672 1.790035 0.000000 4.081369 4.335594 5.485679 4.521315 7.017727 3.396444 2.195814 3.283797 1.104683 2.228224 6.365648 6.899464 4.845559 7.870643 4.299756 7.465099 2.384978 2.796458 4.263453 3.551989 0.000000 2.647371 5.143547 4.466566 4.447165 6.992453 3.061585 2.196509 3.225240 1.102701 2.200402 6.696683 7.459415 5.236528 8.198939 3.297722 7.464601 3.061755 2.425011 3.938472 3.978931 1.781776 0.000000 2.703253 5.131621 4.563724 4.478304 7.088986 3.102002 3.255652 2.200827 2.201158 1.102714 6.694247 7.782588 5.242860 8.717596 3.373783 7.974695 3.972087 4.001139 2.416386 3.050233 2.937414 2.315559 0.000000 4.097045 4.260323 5.519443 4.489386 7.047816 3.381121 3.246842 2.195031 2.226171 1.104591 6.294028 7.192442 4.786512 8.359226 4.317253 7.924011 3.464779 4.242615 2.818233 2.365918 2.387462 2.961817 1.781878 0.000000 6.589194 2.805014 5.251095 3.049999 2.143484 4.391801 5.284101 4.761147 6.445746 6.169699 1.106403 2.221566 2.139054 3.201512 5.299961 3.265345 4.821544 5.802321 4.967338 4.145636 6.909741 7.293528 6.959153 6.474611 0.000000 3.861467 3.220677 2.245632 1.038266 2.052453 2.187092 3.327106 3.338025 4.616465 4.627380 2.447982 3.719362 2.027085 4.074302 2.470011 2.994324 3.495241 3.528771 3.555054 3.497945 5.417275 5.114970 5.166627 5.403815 3.084255 0.000000 7.020954 2.634617 5.984099 3.620984 3.179410 4.725021 4.715942 5.523261 6.050973 6.458490 2.204311 1.103396 2.544351 2.215250 5.835319 2.992197 3.887717 4.922159 6.234388 4.951458 6.180011 6.889332 7.435427 6.740685 2.971358 3.924528 0.000000 8.109607 3.429014 6.844704 4.473222 3.271232 5.767717 6.104752 6.334977 7.374507 7.482169 2.228125 1.102304 3.268588 2.220184 6.836781 3.358808 5.325008 6.444339 6.840439 5.618212 7.561505 8.270095 8.433061 7.679343 2.373395 4.613307 1.773249 0.000000 8.546895 5.124852 6.775900 5.127616 2.852961 6.550399 7.022919 7.497096 8.493516 8.741982 3.014712 2.206016 4.418580 1.106704 7.176476 2.190388 6.489538 7.046752 7.871102 7.059112 8.869322 9.191173 9.558338 9.191975 3.422201 4.776640 3.078366 2.416169 0.000000 8.193773 4.892915 6.657204 4.998327 3.382926 6.237168 6.320638 7.357492 7.819734 8.372061 3.402963 2.223560 4.343647 1.104350 6.917733 2.224890 5.724871 6.165988 7.939536 6.989396 8.074034 8.461251 9.234856 8.842257 4.201287 4.804664 2.431991 2.812541 1.787998 0.000000 7.123707 5.472048 5.073642 4.384440 2.145941 5.665076 6.274719 6.911385 7.791030 8.131287 3.344681 3.417054 4.377248 2.240990 5.784318 1.103151 6.115277 6.048271 7.171012 6.842013 8.394233 8.238637 8.746478 8.841432 4.057442 3.648766 4.044317 4.216646 2.472156 2.765125 0.000000 5.999120 4.300180 4.306479 3.286996 2.129589 4.410094 4.708600 5.775599 6.255307 6.804422 2.841661 2.856708 3.323922 2.197164 4.722210 1.106936 4.503902 4.410014 6.255002 5.739954 6.776056 6.709726 7.489433 7.509701 3.873637 2.826445 3.015549 3.915649 3.088735 2.464838 1.786840 0.000000 6.521349 4.447112 4.556674 3.430206 1.028283 4.837483 5.878907 5.670756 7.223208 7.116786 2.108953 3.065962 3.299592 2.880887 5.134867 2.104742 5.719410 6.051754 5.708883 5.461839 7.895949 7.823097 7.713656 7.713584 2.276723 2.748038 3.954790 3.617723 2.927025 3.925028 2.337916 2.963747 0.000000 0.995935 6.276313 2.369098 4.344034 6.324728 3.298013 3.870761 3.851601 3.927882 3.948188 6.698607 7.869718 5.668294 8.203485 1.957067 6.967544 4.934341 3.788259 3.735096 4.916095 4.995964 3.432606 3.504504 5.027430 7.210853 4.341574 7.733951 8.789101 9.006659 8.692934 7.363731 6.376550 6.866866 0.000000 0.9837698 0.3198788 0.2714223 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= 193 193 194 194 194 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8068 LenP2D= 26710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.43D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -763.776207807179 -763.907952095555 -0.131744288376 -764.030997052974 -0.123044957419 -763.189027545651 0.841969507323 -764.088776301288 -0.899748755637 -764.171989240557 -0.083212939268 -764.179027823211 -0.007038582654 -764.179319782074 -0.000291958863 -764.179346288938 -0.000026506864 -764.179357144857 -0.000010855918 -764.179331728680 0.000025416176 -764.179331911923 -0.000000183243 -764.179332003770 -0.000000091847 -764.179332275651 -0.000000271881 -764.179332301692 -0.000000026040 -764.179332302354 -0.000000000662 -764.179332302397 -0.000000000043 -764.179332302389 0.000000000008 -764.179332302 18 7.610636166082e+02 -4.158732138950e+03 1.446903452648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.31031728e-01 -6.03455782e-01 1.41332136e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026436778 0.009065022 -0.010549032 -0.003970527 0.070765761 -0.015616787 0.031508901 -0.050581627 0.032260382 0.007400571 -0.005371223 0.006392351 0.005974161 -0.004108276 -0.006515947 0.006742106 -0.011982479 -0.007944327 0.007401013 0.007029550 0.008059004 0.004057444 0.006672911 -0.011838650 -0.005220817 0.007480099 0.009802112 -0.012355105 0.003726500 -0.007870679 -0.004834523 -0.004566060 0.002234311 0.002480838 0.011505046 -0.010171604 -0.008588555 -0.063347004 0.013613061 0.009290043 0.004422579 0.005665695 -0.011482085 0.040089283 -0.023312539 -0.010691907 -0.002117155 0.009688450 -0.001312293 -0.002870737 -0.003954249 0.000307241 -0.002977470 0.001228940 -0.000426392 -0.001763780 0.000834084 -0.002951846 -0.005058948 0.007172035 0.000590998 0.000175779 0.000764831 -0.001259969 -0.000168182 0.000499588 0.001548374 0.000200763 0.000484156 0.000068198 0.001405941 -0.001016292 -0.000284667 0.000652296 0.007429903 0.005183095 0.004732318 -0.004600744 -0.001864004 -0.004922423 -0.000639805 0.001397445 -0.001984136 -0.000904141 0.001431565 -0.001710467 -0.000603474 -0.000324781 0.000279154 0.001079874 -0.002172076 -0.001564375 -0.001107513 0.003089841 0.000195997 -0.001261271 0.000576592 -0.004604069 -0.000852839 0.005127900 0.001299412 0.001551114 0.070765761 0.013852142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.198780916578 -764.198841994689 -0.000061078111 -764.198841903294 0.000000091394 -764.198970609134 -0.000128705840 -764.198969937827 0.000000671307 -764.198970935102 -0.000000997275 -764.198970952288 -0.000000017186 -764.198970967606 -0.000000015318 -764.198970967649 -0.000000000043 -764.198970967756 -0.000000000107 -764.198970967762 -0.000000000006 -764.198970968 11 7.605252036155e+02 -4.151707222406e+03 1.443712374131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819891 -18.775205 -18.718589 -14.009163 -13.995130 -10.042813 -9.983637 -9.964452 -9.934762 -9.923861 -9.897133 -9.894084 -9.892055 -9.891042 -9.883899 -9.883658 -1.027345 -0.945723 -0.930128 -0.848763 -0.833610 -0.750253 -0.689709 -0.676918 -0.654164 -0.639758 -0.588493 -0.568115 -0.540872 -0.522556 -0.505854 -0.485715 -0.468763 -0.465635 -0.435688 -0.425857 -0.416386 -0.409875 -0.405107 -0.391920 -0.379583 -0.366688 -0.358903 -0.353923 -0.347700 -0.335173 -0.330185 -0.315457 -0.312462 -0.305993 -0.299003 -0.294008 -0.290251 -0.288312 -0.285913 -0.280046 -0.263494 -0.240596 -0.207461 -0.205572 -0.177668 -0.059066 -0.011997 0.027962 0.052616 0.078408 0.093475 0.097026 0.102261 0.108261 0.113068 0.114793 0.121944 0.127568 0.129654 0.140534 0.144798 0.151641 0.157315 0.161218 0.164170 0.179366 0.181817 0.192211 0.197620 0.203238 0.214969 0.218416 0.221998 0.225049 0.238033 0.250748 0.259596 0.265855 0.274523 0.282037 0.283264 0.290481 0.293222 0.298978 0.307528 0.309452 0.312233 0.317502 0.322066 0.336189 0.352105 0.363616 0.369411 0.372161 0.383970 0.394485 0.403790 0.407964 0.414145 0.417800 0.433876 0.448040 0.451603 0.460847 0.473980 0.477384 0.483525 0.487526 0.498613 0.526014 0.541344 0.550373 0.586616 0.591585 0.598729 0.620586 0.630543 0.640795 0.674643 0.703044 0.709786 0.730503 0.743872 0.769769 0.783568 0.819757 0.849954 0.866790 0.877589 0.884284 0.897962 0.920025 0.926715 0.947309 0.955030 0.965402 0.990494 1.002475 1.016313 1.029059 1.040459 1.053149 1.073285 1.086345 1.101882 1.129291 1.154299 1.175254 1.180838 1.201554 1.213046 1.243834 1.255157 1.276126 1.285918 1.294473 1.327090 1.442303 1.465026 1.529607 1.556907 1.620652 1.718539 1.744100 22.385864 22.444950 22.515705 22.533996 22.606125 22.619919 22.637351 22.649532 22.670390 22.676798 22.688803 31.501578 31.560050 41.457281 41.530665 41.592508 29.115881 29.116959 29.117634 22.043837 22.049139 15.956328 15.957013 15.959210 15.957692 15.958940 15.958015 15.957788 15.956850 15.956890 15.958702 15.958325 2.502236 2.819396 2.430786 1.889996 1.875688 1.493594 1.533073 1.545667 1.584998 1.393959 1.746441 1.560597 1.511488 1.440582 1.318686 1.449051 1.171219 1.563959 1.733857 1.321445 1.430446 1.459118 1.405227 1.353169 1.280790 1.363375 2.015361 1.271359 1.531099 1.721501 1.389730 1.407394 1.604587 1.294264 1.562294 1.318234 1.286924 1.770051 1.332200 1.907570 1.233393 2.365119 1.933284 1.989825 2.170366 2.330034 2.081687 1.573299 1.254141 1.432274 1.291606 1.214720 1.358419 1.177955 1.137554 1.146470 1.294263 1.178821 1.500621 1.317628 1.595449 1.571133 1.268837 1.906196 1.535956 1.572181 1.648149 1.328695 1.588902 1.411422 1.469843 1.502569 1.499878 1.374924 1.371000 1.533458 1.475320 1.418641 1.334603 1.326604 1.467053 1.407026 1.270025 1.740664 1.934115 2.120803 1.859130 1.694417 1.528938 1.415918 1.943424 1.506023 1.813496 2.112543 1.861817 1.775528 2.338522 1.634397 2.245582 2.071474 1.962849 2.587856 2.754767 2.392426 2.907929 2.098405 2.075967 1.987813 2.211108 1.798180 2.206062 3.051807 1.831139 2.394770 2.055278 2.076591 2.316131 2.221361 2.240879 2.474366 2.428158 2.256117 2.327853 2.820701 2.739675 2.582785 2.686601 2.847135 2.617557 2.811094 2.843410 2.846311 2.945952 2.841985 2.868356 3.063574 2.963011 3.073237 2.855013 2.804608 3.088740 2.729740 2.643452 2.867088 2.853371 2.635187 2.620132 2.591233 2.725355 3.024155 2.856894 2.940715 2.918706 2.894797 2.852820 2.834298 2.975236 3.353869 2.807641 3.720750 3.856131 4.863941 5.121774 5.150568 57.409906 57.409521 57.408875 57.412729 57.399156 57.410754 57.401003 57.398400 57.377235 57.376240 57.373172 80.072970 80.071530 105.853145 105.841807 105.843833 7.605252036155D+02 PT4696.200S 2018-01-26T23:57:19.000+01:00 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.405420 -0.243619 -0.214860 -0.458088 -0.327905 0.347610 -0.520781 -0.505535 -0.438063 -0.444481 -0.303402 -0.476855 0.196907 -0.441001 0.083962 -0.452864 0.261937 0.237163 0.232020 0.285445 0.223661 0.223726 0.242174 0.215583 0.263553 0.359418 0.274641 0.224131 0.225271 0.231729 0.231620 0.224429 0.266382 0.381512 0.00000 -10.04281 -9.98364 -9.96445 -9.93476 -9.92386 -9.89713 -9.89408 -9.89205 -9.89104 -9.88390 -9.88366 -1.02735 -0.94572 -0.93013 -0.84876 -0.83361 -0.75025 -0.68971 -0.67692 -0.65416 -0.63976 -0.58849 -0.56812 -0.54087 -0.52256 -0.50585 -0.48572 -0.46876 -0.46563 -0.43569 -0.42586 -0.41639 -0.40987 -0.40511 -0.39192 -0.37958 -0.36669 -0.35890 -0.35392 -0.34770 -0.33517 -0.33019 -0.31546 -0.31246 -0.30599 -0.29900 -0.29401 -0.29025 -0.28831 -0.28591 -0.28005 -0.26349 -0.24060 -0.20746 -0.20557 -0.17767 -0.05907 -0.01200 0.02796 0.05262 0.07841 0.09347 0.09703 0.10226 0.10826 0.11307 0.11479 0.12194 0.12757 0.12965 0.14053 0.14480 0.15164 0.15731 0.16122 0.16417 0.17937 0.18182 0.19221 0.19762 0.20324 0.21497 0.21842 0.22200 0.22505 0.23803 0.25075 0.25960 0.26586 0.27452 0.28204 0.28326 0.29048 0.29322 0.29898 0.30753 0.30945 0.31223 0.31750 0.32207 0.33619 0.35211 0.36362 0.36941 0.37216 0.38397 0.39449 0.40379 0.40796 0.41414 0.41780 0.43388 0.44804 0.45160 0.46085 0.47398 0.47738 0.48353 0.48753 0.49861 0.52601 0.54134 0.55037 0.58662 0.59159 0.59873 0.62059 0.63054 0.64080 0.67464 0.70304 0.70979 0.73050 0.74387 0.76977 0.78357 0.81976 0.84995 0.86679 0.87759 0.88428 0.89796 0.92003 0.92671 0.94731 0.95503 0.96540 0.99049 1.00248 1.01631 1.02906 1.04046 1.05315 1.07328 1.08634 1.10188 1.12929 1.15430 1.17525 1.18084 1.20155 1.21305 1.24383 1.25516 1.27613 1.28592 1.29447 1.32709 1.44230 1.46503 1.52961 1.55691 1.62065 1.71854 1.74410 22.38586 22.44495 22.51570 22.53400 22.60613 22.61992 22.63735 22.64953 22.67039 22.67680 22.68880 31.50158 31.56005 41.45728 41.53067 41.59251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13236 0.85936 0.95419 0.89041 1.05401 1.16113 1.23098 0.28282 0.37357 0.47419 1.13250 0.85921 0.96839 0.86506 1.28662 1.02581 1.07042 0.44687 0.23840 0.39630 1.13253 0.85916 0.97551 0.85887 1.23235 1.08776 1.05649 0.41016 0.24796 0.38041 1.15914 0.83105 0.81860 0.76248 0.95890 1.03695 1.12111 0.12388 0.21108 0.42660 1.15943 0.83094 0.83603 0.77240 1.16093 0.93504 0.92938 0.46514 0.15983 0.10861 1.17441 0.81391 0.73675 0.50700 0.78457 0.87721 0.88837 -0.05265 -0.04662 -0.01266 1.17431 0.81415 0.72550 0.65708 0.90684 0.85546 0.89184 0.14040 0.15478 0.18446 1.17431 0.81416 0.72519 0.65753 0.88920 0.89985 0.86580 0.13896 0.20303 0.13974 1.17431 0.81427 0.72581 0.61898 0.86738 0.91459 0.86947 0.12971 0.17452 0.12880 1.17431 0.81427 0.72598 0.61728 0.89594 0.89633 0.85833 0.17259 0.15306 0.10553 1.17438 0.81397 0.72781 0.62883 0.88174 0.78730 0.91816 0.11342 0.03850 0.17583 1.17432 0.81423 0.72669 0.62298 0.86101 0.89860 0.89192 0.12763 0.13560 0.19693 1.17455 0.81407 0.78943 0.27111 0.88773 0.84881 0.74312 0.08788 0.05933 0.16903 1.17433 0.81425 0.72750 0.60985 0.88993 0.86325 0.89759 0.13763 0.11080 0.20012 1.17469 0.81381 0.81028 0.26048 0.78649 0.90025 0.73197 0.11101 0.12305 0.19348 1.17437 0.81426 0.73447 0.62213 0.85652 0.92319 0.83836 0.14712 0.21576 0.11045 0.50892 0.20973 0.51481 0.25905 0.51481 0.25933 0.50907 0.20988 0.51512 0.27404 0.51598 0.25012 0.51610 0.25120 0.51530 0.27243 0.51456 0.23504 0.46210 0.13281 0.51209 0.23781 0.51534 0.25727 0.51502 0.27265 0.51316 0.26658 0.51624 0.25023 0.51558 0.26066 0.50437 0.21964 0.47197 0.14299 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.413024 -0.289586 -0.241198 -0.449796 -0.357719 0.329703 -0.504831 -0.507768 -0.417843 -0.413629 -0.259939 -0.449922 0.154936 -0.425243 0.094487 -0.436632 0.281344 0.226133 0.225861 0.281054 0.210844 0.233893 0.232698 0.212270 0.250405 0.405088 0.250100 0.227396 0.212330 0.220260 0.233530 0.223765 0.275991 0.385042 0.00000 1.92622132e-01 -8.82276633e-01 3.13382208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4896 -2.2425 0.7965 2.4296 -77.6292 -102.3090 -92.9114 -3.3794 -2.8914 4.8224 13.3206 -11.3591 -1.9615 -3.3794 -2.8914 4.8224 -12.7044 -25.4984 3.8994 -16.0549 -46.3159 6.5613 -7.9450 -16.0354 5.8073 15.4314 -3694.6560 -1079.9389 -515.7069 281.4159 38.1037 179.8215 119.7660 92.7529 92.8944 -732.3764 -689.6198 -263.8730 2.0150 26.9266 77.5934 0 -764.198971 8.727E-9 2.793E-5 9.9035679,-8.4452071,-1.4583608,-2.5124712,-2.1497073,3.5853679 C01 [X(C11H18N2O3)] 0.1926221 -0.8822766 0.3133822 @ 0.000062141 -0.000010407 -0.000020846 0.000018850 -0.000044001 -0.000010602 0.000003566 -0.000026168 0.000006248 -0.000044561 0.000019428 -0.000017605 0.000070483 0.000051652 -0.000022474 0.000052204 0.000012318 0.000027940 0.000008804 -0.000052846 -0.000034028 0.000001221 -0.000005436 -0.000027302 -0.000022983 0.000002759 -0.000002238 0.000002634 0.000004537 0.000018069 0.000018467 -0.000134474 -0.000019562 -0.000015975 0.000015978 0.000039935 -0.000036643 0.000064766 0.000056248 0.000006162 -0.000012105 0.000013817 -0.000054321 0.000041750 0.000017794 -0.000054945 0.000020775 -0.000062004 -0.000009372 0.000010430 0.000001892 0.000002680 0.000004665 0.000005921 -0.000005318 -0.000001958 0.000003291 0.000001840 -0.000004377 0.000006569 0.000002396 -0.000002607 -0.000000326 -0.000001854 -0.000005374 -0.000003947 -0.000002215 -0.000015312 -0.000000359 -0.000004460 -0.000007802 -0.000002820 -0.000004849 0.000001197 0.000015257 0.000029500 -0.000035222 -0.000005142 0.000018820 0.000022891 -0.000015656 0.000012540 0.000029431 0.000013430 -0.000012058 0.000011873 -0.000009228 0.000013202 0.000013565 -0.000008221 0.000002908 0.000009040 0.000005625 -0.000007289 0.000010972 0.000006629 -0.000044287 0.000019753 0.000020600 -0.000007286 -0.000009692 0.000003096 208.12929999999994 AuxInfo=1/0/N:9,10,14,12,7,8,16,11,13,15,6,5,4,2,1,3/E:(1,2)(5,6)/CRV:9.3,10.3,14.1,16.1/rA:34OO1O1NNCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s5;s11;s2s4s11;s12;s1s3s6;s5s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s4;s12;s12;s14;s14;s16;s16;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000248769 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:9,10,14,12,7,8,16,11,13,15,6,5,4,2,1,3/E:(1,2)(5,6)/CRV:9.3,10.3,14.1,16.1/rA:34OO1O1NNCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s5;s11;s2s4s11;s12;s1s3s6;s5s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s4;s12;s12;s14;s14;s16;s16;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-513.inp" -scrdir="/scratch/" chk=000248769-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 000248769 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000277 0.000079 0.095473 0.029562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.437844e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1183.2707016771 196 456 196 61 61 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 34 34 34 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 0 208.12929999999994 AuxInfo=1/0/N:9,10,14,12,7,8,16,11,13,15,6,5,4,2,1,3/E:(1,2)(5,6)/CRV:9.3,10.3,14.1,16.1/rA:34OO1O1NNCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s5;s11;s2s4s11;s12;s1s3s6;s5s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s4;s12;s12;s14;s14;s16;s16;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.405014 0.000000 2.311452 5.003120 0.000000 3.658294 2.355610 2.686790 0.000000 5.904676 3.706508 4.060645 2.654512 0.000000 2.440416 2.979210 2.483800 1.470685 4.090592 0.000000 2.971456 3.184558 3.571576 2.544336 4.979587 1.572631 0.000000 2.938987 3.177636 3.601177 2.540383 5.071596 1.570905 2.448829 0.000000 2.991675 4.141575 4.450892 3.797111 6.385678 2.498800 1.550361 2.500382 0.000000 3.001877 4.118452 4.487777 3.795930 6.431683 2.504899 2.496818 1.552567 1.566854 0.000000 6.081034 2.464085 4.693301 2.439344 1.497120 3.862066 4.588193 4.557321 5.901782 5.878272 0.000000 7.224083 3.002165 5.905697 3.637632 2.473748 4.953052 5.267804 5.729963 6.636483 6.864896 1.573492 0.000000 4.915332 1.275446 4.037542 1.369742 2.520519 2.527912 3.165644 3.154378 4.386718 4.371419 1.550994 2.579756 0.000000 7.705704 4.357815 6.064788 4.335775 2.420107 5.694058 6.029081 6.729664 7.519181 7.883288 2.478748 1.555273 3.658150 0.000000 1.396873 4.426554 1.253770 2.387789 4.509040 1.531570 2.561193 2.564776 3.238606 3.262435 4.755850 5.936094 3.723279 6.368847 0.000000 6.592692 4.408280 4.738703 3.549076 1.495431 4.876228 5.405605 6.083177 6.927015 7.277264 2.399058 2.436398 3.372136 1.552137 5.237954 0.000000 4.028710 2.409359 4.327214 2.594248 4.783219 2.151934 1.103523 2.831214 2.196425 3.015629 4.119811 4.568824 2.700330 5.486081 3.440484 5.136826 0.000000 3.067642 3.938843 3.491428 2.999031 5.109186 2.236379 1.104315 3.422698 2.232392 3.425414 4.959766 5.500950 3.730624 6.006610 2.696642 5.273423 1.791300 0.000000 2.993469 3.943867 3.538641 3.002277 5.279013 2.232706 3.417520 1.104017 3.411564 2.232670 4.926709 6.273501 3.728664 7.205892 2.692802 6.448104 3.887536 4.278832 0.000000 4.002715 2.403985 4.347646 2.584550 4.881117 2.152695 2.847227 1.103357 3.050988 2.196250 4.072602 5.158632 2.681931 6.339268 3.440689 5.928381 2.794725 3.900671 1.790034 0.000000 4.081369 4.335594 5.485680 4.521315 7.017727 3.396444 2.195813 3.283798 1.104684 2.228225 6.365647 6.899464 4.845559 7.870643 4.299757 7.465099 2.384978 2.796459 4.263454 3.551989 0.000000 2.647370 5.143547 4.466565 4.447165 6.992453 3.061585 2.196509 3.225240 1.102702 2.200403 6.696682 7.459415 5.236527 8.198939 3.297722 7.464601 3.061754 2.425011 3.938472 3.978930 1.781777 0.000000 2.703253 5.131621 4.563724 4.478304 7.088986 3.102002 3.255653 2.200828 2.201158 1.102715 6.694246 7.782588 5.242859 8.717596 3.373783 7.974695 3.972087 4.001139 2.416386 3.050233 2.937415 2.315559 0.000000 4.097044 4.260322 5.519442 4.489385 7.047815 3.381121 3.246841 2.195031 2.226171 1.104591 6.294027 7.192442 4.786511 8.359225 4.317253 7.924010 3.464778 4.242615 2.818233 2.365917 2.387463 2.961817 1.781878 0.000000 6.589194 2.805014 5.251095 3.049999 2.143484 4.391801 5.284101 4.761146 6.445745 6.169699 1.106403 2.221565 2.139054 3.201511 5.299962 3.265345 4.821544 5.802321 4.967338 4.145637 6.909741 7.293528 6.959154 6.474611 0.000000 3.861468 3.220676 2.245633 1.038266 2.052453 2.187092 3.327107 3.338025 4.616465 4.627380 2.447981 3.719362 2.027084 4.074301 2.470012 2.994323 3.495241 3.528771 3.555055 3.497945 5.417275 5.114970 5.166627 5.403814 3.084255 0.000000 7.020954 2.634617 5.984099 3.620984 3.179410 4.725021 4.715942 5.523262 6.050973 6.458490 2.204311 1.103395 2.544352 2.215250 5.835320 2.992198 3.887718 4.922159 6.234388 4.951458 6.180011 6.889332 7.435427 6.740685 2.971358 3.924527 0.000000 8.109607 3.429014 6.844704 4.473222 3.271232 5.767716 6.104751 6.334976 7.374507 7.482169 2.228125 1.102304 3.268588 2.220184 6.836781 3.358807 5.325008 6.444339 6.840439 5.618212 7.561505 8.270095 8.433061 7.679342 2.373394 4.613307 1.773248 0.000000 8.546896 5.124852 6.775900 5.127616 2.852962 6.550399 7.022920 7.497096 8.493516 8.741982 3.014713 2.206017 4.418581 1.106704 7.176476 2.190389 6.489539 7.046752 7.871102 7.059113 8.869323 9.191173 9.558339 9.191975 3.422201 4.776640 3.078366 2.416169 0.000000 8.193772 4.892914 6.657203 4.998326 3.382926 6.237167 6.320637 7.357491 7.819734 8.372061 3.402963 2.223559 4.343647 1.104350 6.917733 2.224890 5.724871 6.165988 7.939536 6.989396 8.074033 8.461250 9.234856 8.842256 4.201286 4.804663 2.431991 2.812541 1.787997 0.000000 7.123708 5.472048 5.073643 4.384440 2.145941 5.665076 6.274719 6.911385 7.791030 8.131287 3.344682 3.417055 4.377248 2.240990 5.784318 1.103151 6.115278 6.048272 7.171012 6.842013 8.394233 8.238637 8.746478 8.841432 4.057442 3.648765 4.044317 4.216646 2.472156 2.765125 0.000000 5.999120 4.300179 4.306479 3.286996 2.129589 4.410093 4.708600 5.775599 6.255306 6.804422 2.841662 2.856708 3.323923 2.197165 4.722211 1.106936 4.503902 4.410013 6.255002 5.739954 6.776056 6.709726 7.489433 7.509701 3.873637 2.826444 3.015549 3.915649 3.088736 2.464838 1.786841 0.000000 6.521348 4.447112 4.556674 3.430205 1.028283 4.837483 5.878907 5.670755 7.223208 7.116786 2.108953 3.065962 3.299592 2.880887 5.134867 2.104742 5.719410 6.051754 5.708882 5.461839 7.895949 7.823097 7.713656 7.713583 2.276723 2.748038 3.954790 3.617722 2.927026 3.925028 2.337917 2.963747 0.000000 0.995936 6.276313 2.369098 4.344034 6.324729 3.298013 3.870762 3.851601 3.927882 3.948188 6.698606 7.869718 5.668294 8.203485 1.957066 6.967544 4.934340 3.788259 3.735097 4.916095 4.995964 3.432606 3.504504 5.027430 7.210854 4.341575 7.733952 8.789101 9.006660 8.692933 7.363731 6.376550 6.866866 0.000000 C11H18N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:9,10,14,12,7,8,16,11,13,15,6,5,4,2,1,3/E:(1,2)(5,6)/CRV:9.3,10.3,14.1,16.1/rA:34OO1O1NNCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s5;s11;s2s4s11;s12;s1s3s6;s5s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s4;s12;s12;s14;s14;s16;s16;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9837699 0.3198788 0.2714223 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= 8778 NPrTT= 44346 LenC2= 8068 LenP2D= 26710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.43D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -763.800451383689 -763.922166471142 -0.121715087453 -764.019442627887 -0.097276156746 -763.275843809237 0.743598818650 -764.133934959828 -0.858091150590 -764.187450919422 -0.053515959594 -764.198396381978 -0.010945462556 -764.198873567053 -0.000477185075 -764.198887190314 -0.000013623261 -764.198903936278 -0.000016745964 -764.198963470872 -0.000059534594 -764.198963716404 -0.000000245532 -764.198963703252 0.000000013152 -764.198963789572 -0.000000086320 -764.198963812331 -0.000000022758 -764.198963812678 -0.000000000347 -764.198963812713 -0.000000000035 -764.198963812745 -0.000000000033 -764.198963813 18 7.605252296997e+02 -4.151706999720e+03 1.443712104531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203039. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 1.76D+02 6.41D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 8.35D+01 3.19D+00. 102 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 1.34D-01 4.97D-02. 102 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 4.91D-05 6.17D-04. 61 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 6.72D-09 9.54D-06. 5 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 4.04D-13 6.08D-08. 2 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 1.96D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 476 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.266 -3.554 135.924 1.575 -0.495 107.939 236.029 -8.774 257.695 8.382 -5.407 177.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2181.300S 2018-01-27T00:06:32.000+01:00 -18.81990 -18.77520 -18.71860 -14.00917 -13.99514 -10.04282 -9.98364 -9.96445 -9.93476 -9.92385 -9.89713 -9.89409 -9.89205 -9.89104 -9.88389 -9.88366 -1.02735 -0.94572 -0.93014 -0.84877 -0.83361 -0.75026 -0.68971 -0.67692 -0.65417 -0.63976 -0.58850 -0.56812 -0.54087 -0.52256 -0.50585 -0.48572 -0.46876 -0.46564 -0.43569 -0.42586 -0.41639 -0.40988 -0.40510 -0.39192 -0.37959 -0.36669 -0.35891 -0.35392 -0.34770 -0.33518 -0.33019 -0.31546 -0.31246 -0.30600 -0.29900 -0.29401 -0.29025 -0.28831 -0.28592 -0.28005 -0.26349 -0.24060 -0.20747 -0.20558 -0.17768 -0.05907 -0.01201 0.02796 0.05261 0.07843 0.09349 0.09704 0.10227 0.10825 0.11307 0.11480 0.12195 0.12757 0.12965 0.14055 0.14480 0.15164 0.15733 0.16122 0.16417 0.17937 0.18181 0.19222 0.19761 0.20325 0.21497 0.21842 0.22198 0.22505 0.23804 0.25074 0.25959 0.26586 0.27453 0.28204 0.28327 0.29049 0.29323 0.29898 0.30752 0.30945 0.31223 0.31752 0.32205 0.33617 0.35210 0.36360 0.36941 0.37213 0.38397 0.39447 0.40379 0.40796 0.41413 0.41781 0.43386 0.44805 0.45160 0.46085 0.47398 0.47737 0.48352 0.48754 0.49862 0.52605 0.54139 0.55033 0.58664 0.59155 0.59871 0.62057 0.63054 0.64081 0.67465 0.70304 0.70976 0.73052 0.74388 0.76977 0.78358 0.81975 0.84997 0.86678 0.87758 0.88429 0.89797 0.92007 0.92670 0.94731 0.95502 0.96540 0.99049 1.00248 1.01632 1.02906 1.04047 1.05317 1.07329 1.08636 1.10188 1.12929 1.15430 1.17526 1.18083 1.20155 1.21306 1.24382 1.25516 1.27614 1.28591 1.29447 1.32708 1.44230 1.46503 1.52965 1.55692 1.62063 1.71852 1.74402 22.38586 22.44495 22.51571 22.53399 22.60612 22.61992 22.63735 22.64953 22.67039 22.67680 22.68880 31.50157 31.56004 41.45727 41.53066 41.59249 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.412991 -0.289561 -0.241184 -0.450002 -0.357743 0.329909 -0.504761 -0.507822 -0.417867 -0.413510 -0.259796 -0.449972 0.155003 -0.425385 0.094329 -0.436472 0.281310 0.226136 0.225862 0.281051 0.210829 0.233883 0.232651 0.212245 0.250321 0.405094 0.250122 0.227422 0.212356 0.220280 0.233480 0.223727 0.275997 0.385057 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 O O O N N C C C C C C C C C C C -0.027935 -0.289561 -0.241184 -0.044908 -0.081746 0.329909 0.002686 -0.000909 0.026846 0.031385 -0.009475 0.027572 0.155003 0.007252 0.094329 0.020736 0.00000 -2.86760278e-01 9.11743969e-01 4.35350940e-03 1.63265526e+02 -3.55430781e+00 1.35924465e+02 1.57517324e+00 -4.94501069e-01 1.07939263e+02 -9.8377 -7.6181 -0.0008 -0.0006 -0.0002 12.8179 24.5704 30.3258 42.5837 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5116 30.2478 42.5180 57.7562 87.2305 91.5750 128.6731 142.4639 188.8670 207.9619 231.7570 253.3635 275.1848 308.1026 384.5478 391.2664 480.3891 485.8480 556.5348 582.6908 586.7306 632.9190 651.0203 682.9095 695.0095 719.1092 731.5100 760.0184 787.5308 803.1383 836.5435 850.8187 876.4312 884.8628 900.7412 906.2521 913.2479 935.2333 965.3884 971.7810 1025.0251 1046.5446 1050.9927 1058.6533 1063.8152 1079.2330 1083.5863 1099.0215 1133.2861 1163.0727 1175.0928 1196.1320 1200.1674 1203.1859 1211.5549 1229.6260 1236.3626 1252.6838 1275.9375 1292.2714 1295.5954 1295.9334 1310.1146 1314.5426 1315.2916 1327.7655 1361.5287 1414.4052 1456.0284 1463.7973 1465.4314 1466.5317 1473.1784 1479.6706 1484.9640 1489.2238 1602.8582 1639.4209 2993.1461 2996.1627 3007.0198 3012.7642 3014.7051 3016.9278 3028.9812 3030.2101 3057.8639 3064.6469 3073.4171 3077.4787 3085.1069 3094.9931 3097.5954 3302.5258 3455.9177 3509.1388 2.7600 3.9765 3.8939 4.6877 3.5032 2.4342 4.7291 3.1637 3.0713 2.7125 2.9985 2.6076 4.0526 5.1986 5.2759 5.4217 3.6178 4.8973 2.9766 1.9801 1.5189 2.2120 4.4415 3.0363 2.9052 2.3518 4.6753 1.8831 1.4935 1.5470 4.1816 1.9471 2.2415 1.2270 2.6943 1.9977 2.2214 1.9552 2.2587 2.2331 2.0841 2.1853 1.6804 1.6485 2.4334 2.8258 5.2016 5.7046 2.4051 1.3951 1.3682 1.4459 1.3528 1.4257 1.5532 1.1829 1.5936 1.2785 1.2625 1.2842 1.4451 1.4186 1.5102 1.2229 1.3234 1.4571 1.8156 1.1884 1.0800 1.1347 1.0829 1.0913 1.1020 1.6811 1.1500 1.1968 9.7285 8.1534 1.0670 1.0606 1.0587 1.0592 1.0841 1.0603 1.0641 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