Gaussian 09 GINC-KIMIK2021 CBGUSER 000144158 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:10,11,14,15,6,7,12,13,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,7.3,8.3,11.3,12.3/rA:33NNCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s1;s2;s8;s9;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29654.inp" -scrdir="/scratch/" chk=000144158.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144158 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 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 3 8 10 3 9 11 4 5 6 16 17 7 18 19 7 20 21 22 23 9 12 13 24 25 26 27 28 29 14 30 15 31 15 32 33 1.4769 1.3888 1.4393 1.4745 1.3862 1.4379 1.542 1.5425 1.5255 1.0968 1.0954 1.5247 1.0969 1.0952 1.5185 1.0958 1.0939 1.0956 1.094 1.405 1.3856 1.3855 1.0935 1.0948 1.0951 1.095 1.095 1.0935 1.3966 1.0849 1.3964 1.0849 1.4018 1.0866 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 3 3 9 1 1 1 2 2 4 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 1 1 9 2 2 8 1 1 1 24 24 25 2 2 2 27 27 28 8 8 14 9 9 15 12 12 15 13 13 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 10 10 9 11 11 2 4 5 4 5 5 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 9 12 12 8 13 13 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 15 32 32 14 33 33 106.5106 127.0131 125.0296 106.7542 127.5367 125.6584 106.3111 110.5054 111.6134 111.4229 110.7284 106.3386 105.262 111.4378 113.4974 108.8458 110.9789 106.799 105.106 111.4611 113.6205 108.734 111.1565 106.7384 103.9825 110.3363 112.1168 110.224 112.267 107.9104 103.7888 110.4401 112.1236 110.3048 112.2451 107.935 110.1896 129.041 120.7674 110.1377 129.0164 120.8436 111.4929 110.6636 110.9361 108.0131 107.0403 108.552 110.5919 110.7195 111.7391 108.5853 107.6644 107.4022 118.5902 121.5668 119.8424 118.5678 121.5082 119.9234 120.6194 119.757 119.6235 120.6097 119.7574 119.6328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 10 10 3 3 10 10 3 3 3 8 8 8 9 9 9 11 11 11 3 3 11 11 3 3 3 9 9 9 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 12 12 1 1 9 9 2 2 8 8 8 8 30 30 9 9 31 31 12 12 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 8 8 8 8 10 10 10 10 10 10 3 3 3 3 3 3 9 9 9 9 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 4 5 2 4 5 9 12 9 12 24 25 26 24 25 26 1 4 5 1 4 5 8 13 8 13 27 28 29 27 28 29 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 2 13 2 13 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 3.1271 124.1749 -117.7108 169.8409 -69.1114 49.0029 -2.885 177.6311 -169.9349 10.5812 23.0538 -97.1913 142.2536 -172.5559 67.199 -53.3561 -2.2513 -122.7082 119.1543 175.2545 54.7976 -63.3399 0.5494 -178.894 -177.0165 3.5401 -114.623 124.9707 5.2965 62.4372 -57.9691 -177.6434 132.4094 14.579 -106.0371 -109.6313 132.5382 11.9222 11.1143 -106.7161 132.6678 -107.2063 135.1759 14.5337 134.5687 16.9508 -103.6914 13.377 -104.2409 135.1169 -31.5359 86.6424 -153.0498 88.0312 -153.7905 -33.4826 -154.7143 -36.536 83.7718 -32.9213 85.2939 -154.2908 86.5318 -155.253 -34.8377 -156.2525 -38.0372 82.378 40.0994 -78.2093 161.3876 -78.1562 163.5351 43.1319 161.5131 43.2044 -77.1988 1.513 -178.9906 -178.9535 0.5428 179.0841 -0.6331 -0.3521 179.9307 179.041 -0.6565 -0.3503 179.9521 -0.0105 -179.8865 179.7116 -0.1643 -0.0127 -179.8847 179.6898 -0.1822 0.1949 -179.933 -179.929 -0.0568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7611 LenP2D= 25938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.04D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00136 0.00268 0.00427 0.00559 0.01000 0.01316 0.01842 0.01875 0.02054 0.02063 0.02093 0.02120 0.02126 0.02213 0.02219 0.02282 0.02392 0.04061 0.04455 0.04739 0.04947 0.05189 0.05487 0.05585 0.05949 0.06013 0.06577 0.06912 0.07058 0.07219 0.07263 0.07497 0.07681 0.07693 0.08953 0.09191 0.10048 0.10917 0.11224 0.13565 0.15083 0.15893 0.15990 0.15996 0.16002 0.16047 0.16116 0.16166 0.17360 0.18751 0.20576 0.21326 0.21525 0.22043 0.22483 0.23299 0.24432 0.25003 0.25641 0.28899 0.29862 0.31098 0.32189 0.33604 0.34038 0.34072 0.34133 0.34171 0.34196 0.34224 0.34254 0.34313 0.34363 0.34375 0.34422 0.34821 0.35202 0.35208 0.35369 0.35421 0.35490 0.36779 0.37949 0.39663 0.40484 0.42420 0.42991 0.44991 0.45282 0.47362 0.49169 0.90491 RFO step: Lambda=-5.18130058D-08. 1 2 3 0.00103931 0.00000123 0.00000000 0.00000161 0.00000115 0.00000115 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.83151 2.66378 2.75156 2.82207 2.65464 2.74802 2.97130 2.99460 2.93108 2.08802 2.08469 2.92003 2.09124 2.08603 2.93546 2.09343 2.08693 2.09206 2.08739 2.70249 2.65182 2.65242 2.08601 2.10451 2.08744 2.09000 2.10372 2.08574 2.69755 2.06965 2.69696 2.06966 2.66419 2.07048 2.07057 1.92225 2.12824 2.13818 1.93074 2.14002 2.15340 1.74745 1.96691 1.97875 1.98216 1.97549 1.81984 1.87026 1.89371 1.92177 1.93359 1.98457 1.85877 1.84684 1.89503 1.94238 1.90783 1.99714 1.87279 1.81425 1.92859 1.96667 1.90923 1.97078 1.87436 1.79812 1.93315 1.97064 1.91947 1.96846 1.87434 1.88309 2.28843 2.11140 1.88234 2.28698 2.11369 1.92676 1.98263 1.90794 1.88831 1.87329 1.88129 1.91513 1.98068 1.92122 1.87905 1.87588 1.88853 2.06040 2.12169 2.10108 2.05927 2.11978 2.10410 2.11075 2.08057 2.09180 2.11077 2.08096 2.09138 0.30854 2.42026 -1.80079 3.00631 -1.16515 0.89698 -0.21345 2.95382 -2.90822 0.25904 0.75566 -1.36890 2.81247 -2.88437 1.27426 -0.82756 -0.30239 -2.40312 1.80928 -3.09214 1.09031 -0.98047 0.19508 -2.96687 2.98163 -0.18032 -2.63077 1.54964 -0.56975 0.90740 -1.19538 2.96842 2.24894 0.16033 -1.86767 -2.06252 2.13206 0.10405 0.09568 -1.99293 2.26225 -1.81135 2.42552 0.36801 2.49672 0.45040 -1.60711 0.33421 -1.71211 2.51356 -0.48603 1.56061 -2.62570 1.57681 -2.65973 -0.56285 -2.61374 -0.56710 1.52978 -0.63550 1.41635 -2.76405 1.40219 -2.82914 -0.72636 -2.78047 -0.72862 1.37416 0.68896 -1.37252 2.81898 -1.37110 2.85061 0.75892 2.82591 0.76444 -1.32725 0.01200 -3.11167 3.13103 0.00737 3.09933 -0.04742 -0.01377 3.12267 -3.11502 0.03547 0.00395 -3.12874 0.00921 3.13946 -3.12729 0.00295 -0.00850 -3.13730 3.12428 -0.00452 0.00195 3.13067 -3.12823 0.00050 0.00001 0.00007 0.00004 0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00006 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 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 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00008 -0.00004 0.00006 0.00007 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00004 -0.00002 0.00006 0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00014 0.00024 0.00010 0.00008 0.00005 0.00008 0.00002 0.00011 -0.00005 -0.00001 -0.00001 -0.00005 0.00005 -0.00005 0.00000 -0.00008 0.00001 0.00006 0.00015 0.00001 -0.00015 0.00005 -0.00008 0.00002 -0.00003 0.00004 0.00006 -0.00005 -0.00004 0.00001 0.00004 0.00001 0.00001 -0.00006 -0.00001 0.00000 0.00005 -0.00007 0.00002 -0.00003 0.00003 0.00000 -0.00004 -0.00015 0.00016 -0.00001 0.00004 0.00001 0.00001 -0.00005 -0.00008 0.00003 0.00005 0.00004 -0.00003 -0.00002 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0.00018 -0.00008 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00007 -0.00001 0.00002 0.00003 -0.00003 0.00001 0.00001 0.00004 -0.00001 0.00006 -0.00001 0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00007 0.00004 0.00008 0.00007 0.00017 -0.00008 0.00004 -0.00017 0.00008 0.00006 0.00001 -0.00002 0.00001 -0.00007 0.00001 -0.00001 0.00005 0.00000 0.00002 -0.00004 0.00008 0.00001 -0.00006 -0.00002 0.00004 0.00000 -0.00002 0.00004 0.00001 -0.00006 0.00005 0.00000 0.00002 0.00002 -0.00002 -0.00006 -0.00007 0.00010 -0.00002 0.00004 -0.00001 -0.00003 0.00013 -0.00022 0.00016 -0.00001 0.00004 -0.00008 0.00004 0.00006 0.00011 -0.00005 -0.00007 -0.00009 0.00005 0.00005 -0.00010 0.00004 0.00002 -0.00005 -0.00002 -0.00005 0.00008 -0.00001 -0.00007 0.00007 -0.00042 -0.00040 -0.00048 0.00001 0.00003 -0.00006 0.00034 0.00025 -0.00008 -0.00017 -0.00075 -0.00068 -0.00054 -0.00028 -0.00020 -0.00006 0.00035 0.00050 0.00048 -0.00010 0.00005 0.00003 -0.00018 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0.00023 0.00002 0.00006 -0.00006 0.00003 0.00005 -0.00001 -0.00007 0.00006 -0.00011 0.00001 -0.00009 0.00006 0.00006 0.00017 -0.00003 -0.00007 0.00006 -0.00013 0.00000 0.00001 0.00005 0.00005 -0.00001 -0.00003 -0.00006 0.00010 0.00001 0.00003 -0.00005 -0.00003 -0.00006 -0.00002 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00009 -0.00038 0.00032 -0.00001 0.00007 -0.00007 0.00005 0.00001 0.00003 -0.00002 -0.00002 -0.00005 0.00001 0.00003 -0.00004 0.00002 0.00004 -0.00006 -0.00001 -0.00005 0.00006 0.00001 -0.00007 0.00007 -0.00114 -0.00107 -0.00118 0.00038 0.00044 0.00033 0.00088 0.00067 -0.00068 -0.00088 -0.00399 -0.00378 -0.00366 -0.00228 -0.00206 -0.00195 0.00102 0.00103 0.00109 -0.00013 -0.00012 -0.00006 -0.00056 -0.00041 0.00066 0.00080 0.00116 0.00114 0.00118 -0.00017 -0.00019 -0.00015 0.00043 0.00056 0.00055 0.00050 0.00063 0.00062 0.00047 0.00060 0.00059 -0.00050 -0.00065 -0.00060 -0.00060 -0.00075 -0.00069 -0.00061 -0.00075 -0.00070 -0.00016 -0.00014 -0.00015 -0.00031 -0.00029 -0.00030 -0.00025 -0.00024 -0.00024 0.00050 0.00050 0.00045 0.00059 0.00059 0.00054 0.00055 0.00055 0.00050 -0.00024 -0.00029 -0.00016 -0.00030 -0.00034 -0.00021 -0.00020 -0.00024 -0.00012 -0.00020 -0.00033 -0.00002 -0.00015 0.00033 0.00042 0.00010 0.00019 -0.00005 -0.00010 0.00011 0.00007 -0.00002 0.00006 -0.00011 -0.00003 -0.00003 -0.00012 0.00002 -0.00007 -0.00002 0.00007 -0.00009 0.00000 2.83141 2.66374 2.75158 2.82203 2.65458 2.74797 2.97143 2.99455 2.93104 2.08803 2.08471 2.92006 2.09123 2.08601 2.93541 2.09341 2.08695 2.09206 2.08740 2.70256 2.65181 2.65240 2.08600 2.10445 2.08750 2.09002 2.10373 2.08572 2.69759 2.06965 2.69699 2.06966 2.66415 2.07048 2.07057 1.92246 2.12851 2.13836 1.93090 2.14025 2.15342 1.74751 1.96685 1.97878 1.98221 1.97548 1.81978 1.87032 1.89360 1.92178 1.93351 1.98463 1.85883 1.84702 1.89500 1.94230 1.90789 1.99701 1.87279 1.81426 1.92864 1.96672 1.90922 1.97075 1.87430 1.79822 1.93316 1.97067 1.91942 1.96843 1.87428 1.88307 2.28845 2.11139 1.88235 2.28700 2.11366 1.92685 1.98225 1.90826 1.88830 1.87336 1.88122 1.91518 1.98069 1.92124 1.87903 1.87586 1.88848 2.06041 2.12172 2.10104 2.05929 2.11982 2.10404 2.11074 2.08052 2.09187 2.11078 2.08088 2.09145 0.30740 2.41919 -1.80197 3.00669 -1.16471 0.89732 -0.21257 2.95449 -2.90890 0.25815 0.75166 -1.37267 2.80881 -2.88665 1.27220 -0.82950 -0.30136 -2.40209 1.81037 -3.09227 1.09019 -0.98053 0.19452 -2.96728 2.98228 -0.17952 -2.62961 1.55078 -0.56856 0.90723 -1.19557 2.96827 2.24937 0.16089 -1.86712 -2.06202 2.13269 0.10467 0.09614 -1.99233 2.26284 -1.81185 2.42487 0.36741 2.49612 0.44965 -1.60780 0.33360 -1.71287 2.51287 -0.48619 1.56047 -2.62585 1.57651 -2.66002 -0.56315 -2.61399 -0.56734 1.52954 -0.63500 1.41685 -2.76360 1.40278 -2.82855 -0.72582 -2.77993 -0.72807 1.37466 0.68871 -1.37280 2.81882 -1.37140 2.85027 0.75871 2.82571 0.76420 -1.32737 0.01179 -3.11200 3.13101 0.00722 3.09966 -0.04700 -0.01367 3.12286 -3.11507 0.03538 0.00406 -3.12868 0.00919 3.13951 -3.12740 0.00292 -0.00853 -3.13742 3.12429 -0.00460 0.00193 3.13074 -3.12832 0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.006235 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.354470e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 3 8 10 3 9 11 4 5 6 16 17 7 18 19 7 20 21 22 23 9 12 13 24 25 26 27 28 29 14 30 15 31 15 32 33 1.4984 1.4096 1.4561 1.4934 1.4048 1.4542 1.5723 1.5847 1.5511 1.1049 1.1032 1.5452 1.1066 1.1039 1.5534 1.1078 1.1044 1.1071 1.1046 1.4301 1.4033 1.4036 1.1039 1.1137 1.1046 1.106 1.1132 1.1037 1.4275 1.0952 1.4272 1.0952 1.4098 1.0956 1.0957 -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 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 3 3 8 3 3 9 1 1 1 2 2 4 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 1 1 9 2 2 8 1 1 1 24 24 25 2 2 2 27 27 28 8 8 14 9 9 15 12 12 15 13 13 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 10 10 9 11 11 2 4 5 4 5 5 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 9 12 12 8 13 13 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 15 32 32 14 33 33 110.1368 121.9389 122.5088 110.6235 122.6144 123.3808 100.1215 112.6956 113.374 113.5694 113.1873 104.2694 107.158 108.5016 110.1092 110.7866 113.7074 106.4996 105.8163 108.577 111.2901 109.3107 114.4277 107.3029 103.9488 110.5003 112.682 109.3907 112.9175 107.3929 103.0246 110.7614 112.9093 109.9773 112.7843 107.392 107.8929 131.1172 120.9741 107.8504 131.0343 121.1054 110.3953 113.5963 109.3169 108.1922 107.3315 107.7902 109.7289 113.4848 110.0775 107.6614 107.4799 108.205 118.0522 121.5639 120.3832 117.9875 121.4545 120.556 120.9373 119.208 119.8515 120.9384 119.2302 119.8274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 8 10 10 10 3 3 10 10 3 3 3 8 8 8 9 9 9 11 11 11 3 3 11 11 3 3 3 9 9 9 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 12 12 1 1 9 9 2 2 8 8 8 8 30 30 9 9 31 31 12 12 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 8 8 8 8 10 10 10 10 10 10 3 3 3 3 3 3 9 9 9 9 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 4 5 2 4 5 9 12 9 12 24 25 26 24 25 26 1 4 5 1 4 5 8 13 8 13 27 28 29 27 28 29 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 2 13 2 13 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 17.678 138.6708 -103.1775 172.2488 -66.7584 51.3933 -12.2296 169.2412 -166.629 14.8418 43.296 -78.4319 161.1429 -165.2624 73.0097 -47.4155 -17.3254 -137.6889 103.6641 -177.1664 62.4701 -56.1769 11.1772 -169.989 170.8346 -10.3316 -150.732 88.7879 -32.644 51.9901 -68.4901 170.078 128.8547 9.1865 -107.0097 -118.1738 122.158 5.9618 5.482 -114.1862 129.6176 -103.7825 138.9721 21.0855 143.0513 25.806 -92.0807 19.1486 -98.0968 144.0166 -27.8477 89.4164 -150.4414 90.3448 -152.3911 -32.2489 -149.7564 -32.4923 87.65 -36.4115 81.1509 -158.3686 80.3396 -162.098 -41.6175 -159.3095 -41.7471 78.7334 39.4742 -78.6394 161.5156 -78.5585 163.3278 43.4829 161.9126 43.799 -76.046 0.6873 -178.2853 179.395 0.4223 177.5783 -2.7169 -0.7892 178.9156 -178.4775 2.0326 0.2261 -179.2639 0.5277 179.8776 -179.1807 0.1692 -0.4869 -179.7539 179.0078 -0.2592 0.1115 179.3741 -179.2343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 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4.100305 2.778148 5.783153 1.105981 5.217681 2.986358 5.317105 4.393260 4.830161 3.424323 3.781499 4.895382 4.428601 5.733548 6.090717 5.866127 6.115460 6.278743 6.391527 0.000000 4.246350 2.155047 3.142483 3.994065 3.228298 4.358552 4.397232 4.122167 2.944997 5.521218 1.113241 5.284630 3.348227 5.510301 4.709043 4.993244 3.880092 2.447411 3.770748 3.949245 5.433049 5.313082 4.760209 5.889595 5.713979 6.324510 1.791531 0.000000 4.074547 2.105912 2.723954 2.823951 3.193218 3.210512 3.856261 4.384937 3.411386 5.299139 1.103726 5.728539 4.188158 6.217452 5.583117 3.873375 2.403521 2.695364 4.119725 2.688826 4.156437 4.789674 4.348511 5.362570 5.745237 6.119132 1.781777 1.795901 0.000000 2.906773 4.476470 4.307231 5.424197 5.078385 6.555649 6.089871 2.185788 3.467045 2.948376 5.861795 1.095212 3.972533 2.195143 3.458795 5.180639 5.915797 5.792545 4.601580 7.276889 7.221055 5.830782 7.013973 3.982470 3.155933 2.410023 6.213468 6.218065 6.562611 0.000000 4.479897 2.900282 4.302951 5.420943 5.083151 6.448955 6.490054 3.467757 2.184930 5.854508 2.946792 3.972547 1.095215 3.459735 2.196716 6.038841 5.180471 4.805561 5.230400 6.383664 7.463122 7.086843 7.156581 6.578521 6.196125 6.188816 2.520412 3.033508 4.017180 5.067577 0.000000 4.719806 5.287321 5.781218 7.053068 6.580846 8.268660 7.885065 3.419391 3.906444 5.266733 6.359382 2.182789 3.458044 1.095649 2.173891 7.049660 7.271853 6.958474 6.129468 8.757617 9.091415 7.878669 8.735490 6.312185 5.427135 4.873206 6.367409 6.561796 7.311937 2.516101 4.360595 0.000000 5.293269 4.714716 5.780856 7.052736 6.584558 8.228536 8.042834 3.908031 3.419043 6.353902 5.271176 3.458214 2.182792 2.173671 1.095698 7.379536 6.990147 6.579284 6.375547 8.408346 9.188617 8.373013 8.794451 7.306431 6.595425 6.307583 4.963474 5.342186 6.339720 4.359040 2.519043 2.500179 0.000000 1.2122014 0.4607573 0.3705031 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7582 LenP2D= 25775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.79D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -614.486092850483 -614.573353419266 -0.087260568783 -614.763672892257 -0.190319472991 -614.759952335937 0.003720556320 -614.812435338272 -0.052483002335 -614.812776010393 -0.000340672121 -614.812829851688 -0.000053841295 -614.812833231445 -0.000003379757 -614.812860039800 -0.000026808354 -614.812860785464 -0.000000745665 -614.812860588064 0.000000197400 -614.812860925749 -0.000000337685 -614.812860932504 -0.000000006755 -614.812860932781 -0.000000000276 -614.812860932915 -0.000000000135 -614.812860932907 0.000000000009 -614.812860933 16 6.126236618351e+02 -3.514388619258e+03 1.244006952855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50165639e+00 -1.13743822e-02 5.63070355e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 7 7 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 -0.012356068 -0.023394119 -0.006438590 -0.010886761 0.024656365 0.000295586 0.021499985 -0.000275104 -0.000867611 0.014973336 -0.001987690 -0.008840958 0.013679326 0.002357620 0.010317713 0.010174341 -0.002100402 -0.009042141 0.009951051 0.002067585 0.009245055 -0.004063821 0.017860571 -0.001054463 -0.003589482 -0.017718182 0.001400596 0.002673987 -0.004558423 0.001721815 0.001596032 0.003948443 -0.000912192 0.001749676 0.014469836 -0.000395961 0.001315217 -0.014874661 0.000353715 -0.017511998 -0.006250515 0.000366094 -0.017410491 0.006336154 -0.000060451 -0.004000858 0.005589167 -0.001068481 -0.006906099 -0.002345165 -0.002245478 -0.003544360 -0.005823635 0.000769055 -0.006819839 0.002467409 0.002406822 0.002781847 -0.007191826 0.001360568 0.006580512 -0.000134600 -0.004288928 0.002444522 0.007276254 -0.001117523 0.006299729 0.000369241 0.004610659 0.006354380 -0.000997410 -0.001550934 -0.001305029 0.008097192 0.009382612 -0.004794984 0.003686846 -0.004525208 -0.002872532 -0.007340697 -0.007113290 -0.003834056 -0.005964199 0.006519658 0.006056934 0.001705498 0.000217183 0.001244354 0.007285211 -0.000015906 0.001226288 -0.007296065 0.000280198 -0.005340789 0.003173144 -0.000025263 -0.005364353 -0.003093842 0.000316049 0.024656365 0.007719324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.830315233638 -614.830329657113 -0.000014423475 -614.830329574977 0.000000082136 -614.830329710082 -0.000000135105 -614.830329718983 -0.000000008901 -614.830329721071 -0.000000002088 -614.830329721259 -0.000000000188 -614.830329721284 -0.000000000024 -614.830329721 8 6.116130492439e+02 -3.484090987264e+03 1.229446534943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.007665 -14.007450 -9.976919 -9.926116 -9.924822 -9.920187 -9.919750 -9.897515 -9.897434 -9.893199 -9.892359 -9.880861 -9.880410 -9.876211 -9.875799 -0.903006 -0.818351 -0.762899 -0.734683 -0.678419 -0.654936 -0.654103 -0.645537 -0.606179 -0.588913 -0.527518 -0.521070 -0.515980 -0.503727 -0.453264 -0.451732 -0.439916 -0.420611 -0.400763 -0.396768 -0.387371 -0.381627 -0.379415 -0.372791 -0.361432 -0.349509 -0.341052 -0.337277 -0.320388 -0.314608 -0.302765 -0.302576 -0.298739 -0.293427 -0.286324 -0.285153 -0.236189 -0.232275 -0.173697 -0.128528 -0.003040 0.003452 0.061884 0.062807 0.081461 0.087448 0.094096 0.101587 0.111630 0.117268 0.120796 0.130124 0.133322 0.138342 0.140658 0.144470 0.145978 0.153096 0.159661 0.162200 0.176461 0.180244 0.186176 0.193980 0.194993 0.206424 0.218593 0.224798 0.230729 0.238577 0.246000 0.248861 0.259455 0.270416 0.278161 0.285122 0.287266 0.295030 0.298637 0.304512 0.314812 0.322596 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-0.03370 0.01491 0.00311 -0.05974 -0.03156 0.03872 -0.08177 -0.04871 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|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 1.15913 0.83107 0.80835 0.76531 0.92953 0.92374 1.23340 0.08977 0.07403 0.43780 1.15909 0.83111 0.80430 0.76798 0.93273 0.92641 1.23790 0.08606 0.07083 0.44278 1.17456 0.81385 0.74639 0.46804 0.85029 0.73768 0.88938 -0.10865 -0.06683 0.03986 1.17430 0.81415 0.72404 0.64675 0.84640 0.93133 0.88423 0.06786 0.30098 0.15693 1.17430 0.81415 0.72369 0.64533 0.86239 0.91945 0.87736 0.09376 0.23164 0.14061 1.17432 0.81426 0.72556 0.61211 0.88516 0.90604 0.85961 0.13947 0.20334 0.10498 1.17431 0.81424 0.72527 0.62270 0.87182 0.90558 0.87501 0.11704 0.19658 0.13849 1.17432 0.81394 0.76277 0.30962 0.85706 0.91740 0.82541 -0.06848 -0.04559 0.19565 1.17432 0.81394 0.76295 0.30145 0.86333 0.91215 0.82526 -0.07488 -0.04480 0.19889 1.17422 0.81439 0.73156 0.70759 0.94429 0.80612 0.94683 0.20877 0.11008 0.21816 1.17422 0.81440 0.73115 0.71344 0.94553 0.80458 0.94713 0.22027 0.11233 0.22183 1.17430 0.81416 0.74239 0.52399 0.89462 0.92586 0.81764 0.03264 0.17236 0.28559 1.17430 0.81416 0.74183 0.52718 0.89398 0.92641 0.81898 0.02825 0.17536 0.28632 1.17439 0.81420 0.74959 0.52469 0.91138 0.91107 0.78569 0.10281 0.00976 0.26428 1.17439 0.81420 0.74982 0.52439 0.91315 0.91008 0.78431 0.10788 0.00208 0.26362 0.51348 0.25172 0.51343 0.24481 0.51446 0.26061 0.51360 0.24924 0.51509 0.27919 0.51517 0.26253 0.51600 0.26858 0.51483 0.26171 0.51359 0.26285 0.51059 0.27405 0.51138 0.25417 0.51108 0.25185 0.51034 0.27145 0.51302 0.25569 0.51604 0.26365 0.51601 0.26151 0.51686 0.26965 0.51689 0.26971 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 N N 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 -0.252144 -0.259178 0.455423 -0.546973 -0.482693 -0.424856 -0.441040 0.257891 0.267384 -0.662011 -0.684884 -0.383543 -0.386778 -0.247879 -0.243900 0.234805 0.241767 0.224925 0.237158 0.205720 0.222304 0.215418 0.223458 0.223555 0.215362 0.234445 0.237073 0.218206 0.231297 0.220312 0.222477 0.213487 0.213408 0.00000 1.41942136e+00 -3.78103305e-02 1.73672231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6078 -0.0961 0.4414 3.6360 -90.4999 -79.9531 -95.3947 -0.0290 -0.9848 -0.4889 -1.8840 8.6628 -6.7788 -0.0290 -0.9848 -0.4889 -18.5925 -0.7917 6.4033 -9.5211 0.1712 4.2727 6.4190 -0.2839 -0.7151 -0.8013 -2876.2406 -999.1505 -335.7400 -3.3729 -5.0687 -6.1778 -4.1428 26.2616 0.0519 -639.1936 -582.5793 -237.8861 -8.8092 3.6119 -0.8142 0 -614.8303297 7.201E-9 2.034E-5 -1.4007053,6.4405585,-5.0398532,-0.0215385,-0.7321737,-0.3634814 C01 [X(C13H18N2)] 1.4194214 -0.0378103 0.1736722 @ 0.000061902 -0.000009846 0.000075138 0.000046567 -0.000018938 0.000037897 -0.000037030 -0.000009577 0.000030986 0.000036434 -0.000002181 -0.000009059 -0.000004136 0.000011909 -0.000031199 -0.000010188 0.000016761 -0.000011886 -0.000025801 -0.000018220 0.000029479 -0.000070133 -0.000006514 -0.000012548 0.000002048 -0.000005022 -0.000029742 0.000015035 0.000043189 -0.000053914 -0.000022664 0.000026109 -0.000015689 0.000000624 -0.000017301 -0.000008533 -0.000014502 0.000003609 0.000002580 -0.000007556 0.000000809 -0.000004183 0.000001679 -0.000001194 -0.000006648 0.000003751 0.000006847 0.000013809 0.000005391 -0.000008705 0.000002566 -0.000004209 0.000006500 0.000004409 -0.000007778 0.000000028 -0.000001163 0.000006852 0.000010086 0.000015835 0.000012050 -0.000003768 0.000011519 0.000003736 -0.000002739 0.000004722 0.000006214 0.000011083 0.000011136 0.000013320 0.000010450 0.000004095 -0.000019542 -0.000035251 -0.000026892 0.000006737 0.000023031 -0.000002231 0.000008108 -0.000007927 0.000007277 0.000004057 -0.000001545 0.000012404 0.000000888 -0.000013453 0.000010063 -0.000012608 -0.000003319 -0.000022767 -0.000003981 0.000000448 -0.000000919 0.000002389 0.000003062 -0.000019803 0.000002347 -0.000008421 -0.000016737 184.15249999999997 AuxInfo=1/0/N:10,11,14,15,6,7,12,13,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,7.3,8.3,11.3,12.3/rA:33NNCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s1;s2;s8;s9;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000144158 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:10,11,14,15,6,7,12,13,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,7.3,8.3,11.3,12.3/rA:33NNCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s1;s2;s8;s9;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19826.inp" -scrdir="/scratch/" chk=000144158-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 000144158 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 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000035 0.017319 0.006148 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.247608e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.2010726920 186 432 186 55 55 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 33 33 33 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 0 184.15249999999997 AuxInfo=1/0/N:10,11,14,15,6,7,12,13,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,7.3,8.3,11.3,12.3/rA:33NNCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s1;s2;s8;s9;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293851 0.000000 1.498370 1.493377 0.000000 2.556441 2.565202 1.572343 0.000000 2.576882 2.570009 1.584675 2.492339 0.000000 3.671463 3.589852 2.513359 1.551059 2.425404 0.000000 3.440612 3.752963 2.496731 2.445476 1.545214 1.553379 0.000000 1.409613 2.291328 2.384612 3.667246 3.401396 4.851824 4.595043 0.000000 2.295843 1.404776 2.383571 3.668251 3.402715 4.812747 4.747254 1.430094 0.000000 1.456062 3.700595 2.583322 3.237876 3.129578 4.042150 3.547134 2.512619 3.679182 0.000000 3.706655 1.454190 2.585694 3.223289 3.170539 3.872001 4.218454 3.684827 2.517136 5.057888 0.000000 2.560820 3.622770 3.759170 4.994890 4.628009 6.181689 5.810270 1.403284 2.465766 3.133471 4.940434 0.000000 3.628476 2.555862 3.758242 4.994675 4.632921 6.119584 6.053211 2.467638 1.403600 4.935221 3.136869 2.877428 0.000000 3.794391 4.193450 4.747915 6.037273 5.596727 7.250999 6.924968 2.427134 2.810845 4.542128 5.273329 1.427479 2.468461 0.000000 4.199337 3.788745 4.747527 6.036952 5.598984 7.225070 7.026346 2.812378 2.426313 5.268181 4.546427 2.468718 1.427169 1.409829 0.000000 2.530720 3.293825 2.189921 1.104931 3.182414 2.200699 2.954666 3.775128 4.121991 2.829623 4.182747 4.943439 5.470114 6.114550 6.330151 0.000000 3.197101 2.573393 2.209518 1.103171 3.308582 2.235779 3.396535 4.034809 3.741703 4.104660 2.926204 5.361698 4.912384 6.233511 6.048992 1.769245 0.000000 3.402687 2.601691 2.202995 3.045863 1.106635 2.822046 2.177907 3.947081 3.552419 4.169123 2.682292 5.188690 4.582744 5.942276 5.693283 3.949943 3.596195 0.000000 2.639278 3.109286 2.236076 3.398203 1.103878 3.417234 2.239871 3.269925 3.524879 2.927074 3.876308 4.261554 4.657003 5.238156 5.401022 3.885977 4.263354 1.780406 0.000000 4.386505 3.708069 3.012615 2.199205 2.807935 1.107796 2.186973 5.388639 5.060374 4.975935 3.554905 6.771462 6.240940 7.698392 7.475436 3.078593 2.450619 2.761847 3.880694 0.000000 4.401484 4.587858 3.451942 2.224062 3.413073 1.104357 2.229042 5.682579 5.771930 4.519145 4.894705 6.958313 7.103757 8.104635 8.166083 2.436660 2.798705 3.882094 4.306549 1.782756 0.000000 3.408488 4.351300 2.919834 2.836689 2.196830 2.194002 1.107069 4.685168 5.150889 3.054477 5.069910 5.752064 6.505599 6.999260 7.315549 2.934237 3.907952 3.086490 2.502236 3.089464 2.483313 0.000000 4.468538 4.562938 3.469613 3.428880 2.221863 2.227577 1.104597 5.534478 5.585441 4.536451 4.783012 6.725284 6.812048 7.782298 7.819442 3.999032 4.269192 2.453195 2.749365 2.470287 2.717729 1.782353 0.000000 2.111616 4.110049 2.776177 2.875362 3.252313 3.494552 3.173757 3.407918 4.400109 1.103871 5.347018 4.165543 5.738894 5.564325 6.212539 2.240393 3.819528 4.336128 3.298443 4.540017 3.738803 2.509432 4.174790 0.000000 2.158362 4.180045 3.065654 3.923284 3.072595 4.418756 3.529810 2.969527 4.103209 1.113656 5.457665 3.425521 5.281195 4.775061 5.542546 3.685357 4.880114 4.096261 2.513937 5.313370 4.936820 2.957077 4.345474 1.796209 0.000000 2.098669 4.373117 3.470711 4.055945 4.196741 5.016455 4.634691 2.733884 4.080449 1.104626 5.799895 2.902371 5.184821 4.315391 5.259784 3.474003 4.789425 5.201394 3.939993 5.962675 5.410535 4.085204 5.629481 1.779107 1.792245 0.000000 4.359069 2.103259 3.446826 3.966301 4.238923 4.779539 5.273703 4.100305 2.778149 5.783153 1.105981 5.217680 2.986358 5.317105 4.393260 4.830162 3.424324 3.781499 4.895383 4.428601 5.733548 6.090717 5.866128 6.115460 6.278743 6.391528 0.000000 4.246350 2.155047 3.142482 3.994065 3.228298 4.358552 4.397232 4.122166 2.944997 5.521217 1.113241 5.284628 3.348227 5.510300 4.709043 4.993244 3.880092 2.447411 3.770748 3.949245 5.433049 5.313081 4.760209 5.889595 5.713978 6.324510 1.791531 0.000000 4.074547 2.105911 2.723954 2.823951 3.193217 3.210512 3.856261 4.384936 3.411386 5.299138 1.103726 5.728538 4.188158 6.217452 5.583117 3.873374 2.403521 2.695363 4.119724 2.688825 4.156437 4.789673 4.348511 5.362569 5.745236 6.119132 1.781778 1.795901 0.000000 2.906773 4.476470 4.307231 5.424197 5.078385 6.555649 6.089871 2.185788 3.467044 2.948377 5.861795 1.095212 3.972533 2.195142 3.458795 5.180640 5.915796 5.792545 4.601579 7.276889 7.221056 5.830782 7.013973 3.982470 3.155933 2.410023 6.213468 6.218064 6.562610 0.000000 4.479897 2.900282 4.302951 5.420942 5.083150 6.448955 6.490054 3.467756 2.184929 5.854507 2.946792 3.972546 1.095214 3.459735 2.196716 6.038841 5.180471 4.805560 5.230399 6.383663 7.463122 7.086842 7.156581 6.578521 6.196124 6.188816 2.520411 3.033508 4.017179 5.067576 0.000000 4.719807 5.287322 5.781218 7.053068 6.580846 8.268660 7.885065 3.419391 3.906443 5.266733 6.359382 2.182789 3.458044 1.095650 2.173891 7.049660 7.271853 6.958474 6.129468 8.757617 9.091416 7.878668 8.735490 6.312185 5.427134 4.873206 6.367409 6.561796 7.311937 2.516100 4.360595 0.000000 5.293270 4.714717 5.780856 7.052736 6.584558 8.228536 8.042834 3.908031 3.419043 6.353902 5.271175 3.458214 2.182791 2.173672 1.095697 7.379536 6.990146 6.579284 6.375547 8.408346 9.188617 8.373013 8.794451 7.306431 6.595424 6.307583 4.963473 5.342185 6.339720 4.359039 2.519042 2.500180 0.000000 C13H18N2 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 0 184.15249999999997 AuxInfo=1/0/N:10,11,14,15,6,7,12,13,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,7.3,8.3,11.3,12.3/rA:33NNCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s1;s2;s8;s9;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2122015 0.4607573 0.3705031 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= 8001 NPrTT= 40272 LenC2= 7582 LenP2D= 25775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.79D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -614.535678888311 -614.607477282579 -0.071798394268 -614.775518168928 -0.168040886349 -614.399893734935 0.375624433994 -614.786282439094 -0.386388704160 -614.829967274748 -0.043684835653 -614.830269140413 -0.000301865665 -614.830274910994 -0.000005770581 -614.830347426361 -0.000072515367 -614.830347360337 0.000000066025 -614.830347886172 -0.000000525835 -614.830348156904 -0.000000270732 -614.830348173433 -0.000000016529 -614.830348175654 -0.000000002221 -614.830348175821 -0.000000000167 -614.830348175808 0.000000000013 -614.830348176 16 6.116129580069e+02 -3.484090875241e+03 1.229446496366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511278. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 4.25D+02 1.50D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 1.26D+02 2.38D+00. 99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 4.93D-01 8.95D-02. 99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 1.36D-04 1.03D-03. 51 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 1.87D-08 1.24D-05. 3 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 1.19D-12 9.01D-08. 2 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 6.03D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.210 -0.664 151.854 4.546 0.793 96.723 371.547 -2.526 290.272 18.433 4.091 158.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2148.300S 2017-07-19T05:26:05.000+02:00 -14.00767 -14.00745 -9.97692 -9.92612 -9.92482 -9.92019 -9.91975 -9.89752 -9.89744 -9.89320 -9.89236 -9.88086 -9.88041 -9.87621 -9.87580 -0.90301 -0.81835 -0.76290 -0.73468 -0.67842 -0.65494 -0.65410 -0.64554 -0.60618 -0.58891 -0.52752 -0.52107 -0.51598 -0.50373 -0.45326 -0.45173 -0.43992 -0.42061 -0.40076 -0.39677 -0.38737 -0.38163 -0.37942 -0.37279 -0.36143 -0.34951 -0.34105 -0.33728 -0.32039 -0.31461 -0.30277 -0.30257 -0.29874 -0.29343 -0.28632 -0.28515 -0.23619 -0.23227 -0.17370 -0.12853 -0.00304 0.00345 0.06188 0.06280 0.08146 0.08745 0.09410 0.10158 0.11163 0.11727 0.12080 0.13012 0.13332 0.13834 0.14066 0.14447 0.14598 0.15310 0.15966 0.16220 0.17646 0.18024 0.18618 0.19398 0.19499 0.20643 0.21859 0.22480 0.23073 0.23858 0.24600 0.24886 0.25946 0.27042 0.27816 0.28512 0.28727 0.29503 0.29864 0.30451 0.31481 0.32259 0.33303 0.34848 0.36117 0.36517 0.36606 0.37336 0.38545 0.38667 0.38759 0.40393 0.40742 0.41818 0.42571 0.43146 0.43534 0.43697 0.44622 0.45125 0.46017 0.46666 0.48019 0.49392 0.50853 0.52258 0.53163 0.54309 0.55211 0.57941 0.59760 0.61779 0.62854 0.65136 0.65193 0.69727 0.70817 0.72986 0.73950 0.77988 0.84624 0.88354 0.90732 0.91739 0.92723 0.93923 0.95180 0.96502 0.97810 0.99182 0.99358 1.02854 1.03745 1.06025 1.06921 1.09359 1.09984 1.11089 1.12476 1.13850 1.14908 1.17978 1.18525 1.20014 1.21753 1.22798 1.23765 1.24133 1.27551 1.30556 1.32323 1.42160 1.43838 1.47685 1.57129 1.60010 22.32394 22.49078 22.53912 22.56648 22.58713 22.61701 22.61816 22.62719 22.67206 22.67841 22.69598 22.70995 22.80188 31.57892 31.60441 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 N N 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 -0.252159 -0.259182 0.455307 -0.546897 -0.482674 -0.424897 -0.441030 0.257935 0.267388 -0.662029 -0.684861 -0.383551 -0.386788 -0.247874 -0.243890 0.234805 0.241762 0.224933 0.237158 0.205735 0.222313 0.215421 0.223458 0.223561 0.215366 0.234449 0.237066 0.218199 0.231293 0.220316 0.222479 0.213485 0.213406 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 N N C C C C C C C C C C C C C -0.252159 -0.259182 0.455307 -0.070331 -0.020584 0.003151 -0.002151 0.257935 0.267388 0.011347 0.001697 -0.163235 -0.164309 -0.034389 -0.030484 0.00000 -1.41622771e+00 4.49262611e-02 1.96416630e-01 2.10210425e+02 -6.64045367e-01 1.51853813e+02 4.54608210e+00 7.92641746e-01 9.67228979e+01 -16.3383 -2.4720 -0.0010 -0.0008 -0.0004 9.8310 49.9756 58.4599 114.4615 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.4439 58.1261 114.4456 122.8636 140.5301 144.5925 166.4644 241.1169 245.9392 263.8667 280.7594 294.0263 347.9915 351.1960 423.5165 464.8311 519.2780 526.0907 551.0389 566.4115 597.9163 612.6578 678.8627 725.2643 731.1463 755.7344 798.6922 816.2492 820.4614 840.8030 873.9971 878.1861 904.5883 937.6970 951.9528 964.0148 1009.8119 1016.6593 1043.0356 1054.5975 1057.2831 1093.2716 1112.7201 1114.3288 1114.5036 1132.3845 1158.6317 1162.1616 1175.3513 1206.0103 1215.2222 1229.3027 1252.0755 1278.1064 1295.6900 1299.7747 1306.9794 1311.3567 1345.5384 1350.0753 1429.8701 1435.8172 1437.6014 1449.6631 1451.9967 1461.0809 1467.5256 1468.6093 1474.1777 1482.9577 1487.9944 1493.3357 1528.5221 1614.8922 1616.2206 2910.4263 2913.8706 2986.3503 2993.0835 2998.6549 3013.3510 3016.7125 3027.4142 3054.9782 3059.2137 3070.9106 3075.9048 3077.8379 3081.2506 3123.5133 3135.1848 3146.9581 3162.9767 3.3294 2.8787 2.7458 2.4870 1.1859 1.1203 2.5838 2.3678 2.1823 2.6696 3.7406 2.3471 4.1481 3.6206 3.1285 4.0445 3.7198 2.1413 5.2792 4.0575 2.9510 4.3144 2.5937 1.2184 4.3352 2.8758 2.9887 2.1137 1.4382 2.1264 2.2581 1.3990 2.4768 1.2766 1.7063 1.7851 1.5486 2.1135 2.3467 2.3508 2.3487 2.8387 1.3499 1.4304 1.3537 2.0223 1.6956 1.3006 1.7067 1.6817 1.4840 1.4782 3.0318 1.3113 1.3620 1.5489 1.4579 1.5432 4.6721 4.2668 3.3411 1.3984 1.2366 1.4828 1.1707 1.0747 1.0958 1.0859 1.0733 1.0995 1.0837 1.0770 4.9791 7.1950 7.4030 1.0521 1.0505 1.0645 1.0617 1.0638 1.0636 1.0829 1.0793 1.0967 1.1005 1.1030 1.0989 1.0998 1.1028 1.0841 1.0892 1.0941 1.1001 0.0048 0.0057 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