Gaussian 09 GINC-KIMIK2024 CBGUSER 000290972 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 258.21269999999987 0 1 AuxInfo=1/0/N:21,19,20,12,13,14,15,17,18,8,9,10,11,16,4,5,6,7,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:34NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;s4;s1s4;s1s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14598.inp" -scrdir="/scratch/" chk=000290972.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 000290972 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 2 6 7 3 16 5 6 8 7 9 10 11 12 22 13 23 14 24 15 25 14 26 15 27 28 29 17 18 19 30 20 31 21 32 21 33 34 1.3496 1.4435 1.4442 1.266 1.4401 1.459 1.4341 1.3917 1.4357 1.3909 1.3932 1.3921 1.4 1.088 1.4005 1.0877 1.3992 1.0878 1.4003 1.0902 1.4024 1.0889 1.4014 1.0888 1.0902 1.0902 1.4089 1.4064 1.395 1.0901 1.3966 1.0894 1.3999 1.0896 1.3984 1.0895 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 2 5 5 6 4 4 7 1 1 4 1 1 5 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 3 3 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 7 7 3 16 6 8 8 7 9 9 4 10 10 5 11 11 12 22 22 13 23 23 14 24 24 15 25 25 14 26 26 15 27 27 12 28 28 13 29 29 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 119.4832 132.4531 108.0497 117.8175 117.6143 107.7958 132.8098 119.3945 107.8355 132.4436 119.7209 108.2173 129.6943 122.0882 108.1 130.1955 121.7035 118.6945 120.467 120.8385 118.6049 120.5661 120.8291 117.1826 121.2528 121.5646 117.3486 121.5155 121.1359 121.1815 119.4485 119.37 121.083 119.4614 119.4556 121.4587 119.1476 119.3937 121.5391 119.0501 119.4108 114.9034 124.3853 120.6269 119.2118 119.9645 120.8236 119.2842 120.332 120.3836 120.425 119.6863 119.8887 120.375 119.6633 119.9617 120.0767 119.9211 120.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 2 2 7 7 2 2 6 6 1 2 2 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 1 1 5 5 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 3 3 18 18 3 3 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 33 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 6 6 6 6 7 7 7 7 3 16 16 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 3 4 10 4 10 5 11 5 11 16 17 18 7 9 7 9 1 10 1 10 12 22 12 22 1 11 1 11 13 23 13 23 14 24 14 24 15 25 15 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 10 28 10 28 11 29 11 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 177.4908 -0.9686 -179.2051 0.9256 -0.4006 179.7301 178.9987 -1.3631 0.4092 -179.9526 178.6173 153.879 -29.4556 0.0147 -179.9438 -179.968 0.0735 0.2381 -179.8806 -179.7765 0.1048 179.9302 -0.0542 -0.0509 179.9647 -0.2615 -179.9367 179.7032 0.028 179.9579 -0.0325 0.0034 -179.987 179.7699 -0.3251 -0.0836 179.8214 -179.6278 0.3345 -0.0321 179.9302 -0.0181 -179.9901 179.9663 -0.0058 -0.0294 179.9876 179.961 -0.022 0.0124 179.9872 -179.8922 0.0825 0.0058 179.9953 -179.9567 0.0329 0.0387 -179.936 -179.9892 0.0361 0.0254 -179.9641 -179.9917 0.0188 176.9688 -3.0191 0.1667 -179.8213 -176.4758 3.3434 0.0091 179.8283 -0.1945 179.8709 179.7933 -0.1412 -0.1588 179.8668 -179.9779 0.0477 0.0474 -179.8857 179.9818 0.0488 0.1321 -179.935 -179.8936 0.0394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 204 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= 11628 NPrTT= 60511 LenC2= 10020 LenP2D= 32384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.07D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.01134 0.01492 0.01574 0.01665 0.01736 0.01754 0.01808 0.01829 0.01932 0.02009 0.02060 0.02070 0.02073 0.02075 0.02079 0.02082 0.02085 0.02087 0.02100 0.02104 0.02113 0.02121 0.02128 0.02139 0.02140 0.02144 0.02149 0.02151 0.02153 0.08155 0.15529 0.15878 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16011 0.16050 0.21465 0.21987 0.22000 0.22009 0.22514 0.22600 0.22784 0.24272 0.24434 0.24622 0.24862 0.25023 0.25173 0.30763 0.33456 0.34715 0.34738 0.34774 0.34789 0.34801 0.34864 0.34881 0.34917 0.34943 0.34964 0.34988 0.35046 0.35071 0.35281 0.37124 0.38119 0.38680 0.39337 0.40762 0.41694 0.42220 0.42341 0.43036 0.43542 0.43922 0.45340 0.45433 0.45580 0.45719 0.46178 0.46292 0.46461 0.46647 0.47665 0.49809 0.62432 0.75217 RFO step: Lambda=-2.96420364D-08. 1 2 0.00035212 0.00000006 0.00000006 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.60010 2.69524 2.70497 2.47649 2.71036 2.76803 2.69786 2.66895 2.71637 2.66537 2.65510 2.66492 2.67029 2.06990 2.67076 2.07004 2.67134 2.06456 2.67308 2.05796 2.68692 2.06984 2.68252 2.06998 2.07019 2.07039 2.68290 2.69185 2.66567 2.06938 2.65995 2.06730 2.67273 2.07002 2.67953 2.07108 2.07023 2.06750 2.31118 1.90450 1.99007 1.97871 1.87077 2.33083 2.08158 1.88303 2.31285 2.08731 1.89239 2.24711 2.14368 1.87409 2.28087 2.12823 2.07252 2.10887 2.10180 2.07589 2.10480 2.10250 2.04286 2.11240 2.12793 2.04777 2.10299 2.13242 2.10991 2.08969 2.08358 2.10638 2.09004 2.08677 2.11582 2.08279 2.08458 2.12080 2.07764 2.08474 2.00699 2.18752 2.08867 2.09927 2.06658 2.11733 2.08825 2.08230 2.11263 2.09537 2.09117 2.09665 2.10549 2.08848 2.08921 2.08931 2.09789 2.09599 3.14119 -0.00351 3.13860 -0.00369 -0.00057 3.14033 -3.13787 0.00335 0.00084 -3.14113 3.13995 3.13539 -0.00729 0.00044 -3.14104 -3.14032 0.00139 0.00008 -3.14087 3.14098 0.00003 3.14056 -0.00094 -0.00012 3.14157 -0.00078 3.14115 3.14072 -0.00054 3.14154 -0.00010 0.00007 -3.14157 -3.14060 0.00064 0.00021 3.14145 -3.14060 0.00095 0.00058 -3.14106 -0.00003 3.14157 3.14147 -0.00012 0.00033 -3.14149 -3.14121 0.00016 -0.00036 3.14137 3.14159 0.00013 -0.00016 3.14154 3.14148 -0.00001 0.00028 -3.14145 -3.14132 0.00014 -0.00030 3.14120 3.14152 -0.00017 3.14107 -0.00070 0.00050 -3.14127 -3.14085 0.00023 -0.00040 3.14068 -0.00024 3.14151 3.14154 0.00011 0.00004 3.14127 -3.14103 0.00020 -0.00012 -3.14148 3.14131 -0.00005 0.00022 3.14159 -3.14101 0.00035 0.00006 -0.00001 0.00003 0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00001 0.00006 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 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0.00005 0.00005 0.00000 0.00000 0.00008 0.00009 0.00003 0.00005 -0.00008 -0.00004 -0.00002 0.00002 0.00001 -0.00005 -0.00001 -0.00007 -0.00004 0.00002 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 0.00005 0.00005 0.00006 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00008 0.00008 0.00003 0.00006 -0.00007 -0.00003 -0.00005 -0.00006 -0.00004 -0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 2.60021 2.69521 2.70503 2.47661 2.71035 2.76803 2.69784 2.66896 2.71634 2.66538 2.65514 2.66492 2.67025 2.06988 2.67074 2.07003 2.67131 2.06455 2.67306 2.05796 2.68692 2.06984 2.68250 2.06997 2.07018 2.07039 2.68287 2.69186 2.66567 2.06938 2.65992 2.06732 2.67271 2.07001 2.67953 2.07106 2.07023 2.06755 2.31115 1.90448 1.99011 1.97854 1.87074 2.33086 2.08159 1.88306 2.31284 2.08729 1.89243 2.24707 2.14368 1.87406 2.28085 2.12827 2.07251 2.10890 2.10177 2.07588 2.10482 2.10248 2.04284 2.11242 2.12793 2.04774 2.10300 2.13245 2.10993 2.08966 2.08359 2.10640 2.09002 2.08677 2.11582 2.08278 2.08459 2.12080 2.07762 2.08477 2.00708 2.18741 2.08870 2.09926 2.06661 2.11731 2.08823 2.08226 2.11270 2.09536 2.09120 2.09662 2.10549 2.08845 2.08924 2.08933 2.09783 2.09603 3.14106 -0.00343 3.13885 -0.00345 -0.00048 3.14041 -3.13817 0.00303 0.00074 -3.14125 3.13985 3.13522 -0.00755 0.00041 -3.14100 -3.14039 0.00137 0.00004 -3.14090 3.14098 0.00004 3.14061 -0.00088 -0.00012 3.14157 -0.00070 3.14124 3.14074 -0.00050 3.14146 -0.00015 0.00006 -3.14155 -3.14060 0.00059 0.00020 3.14139 -3.14064 0.00097 0.00051 -3.14107 -0.00004 3.14156 3.14145 -0.00013 0.00035 -3.14148 -3.14124 0.00012 -0.00036 3.14136 -3.14154 0.00018 -0.00010 3.14155 3.14148 -0.00005 0.00029 -3.14143 -3.14131 0.00016 -0.00033 3.14120 3.14150 -0.00015 3.14107 -0.00071 0.00058 -3.14120 -3.14083 0.00029 -0.00046 3.14065 -0.00030 3.14145 3.14149 0.00005 0.00006 3.14129 -3.14105 0.00018 -0.00011 -3.14149 3.14133 -0.00005 0.00023 -3.14158 -3.14100 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000010 0.001230 0.000352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.621589e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 2 6 7 3 16 5 6 8 7 9 10 11 12 22 13 23 14 24 15 25 14 26 15 27 28 29 17 18 19 30 20 31 21 32 21 33 34 1.3759 1.4263 1.4314 1.3105 1.4343 1.4648 1.4276 1.4123 1.4374 1.4105 1.405 1.4102 1.4131 1.0953 1.4133 1.0954 1.4136 1.0925 1.4145 1.089 1.4219 1.0953 1.4195 1.0954 1.0955 1.0956 1.4197 1.4245 1.4106 1.0951 1.4076 1.094 1.4144 1.0954 1.4179 1.096 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 5 5 6 4 4 7 1 1 4 1 1 5 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 3 3 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 7 7 3 16 6 8 8 7 9 9 4 10 10 5 11 11 12 22 22 13 23 23 14 24 24 15 25 25 14 26 26 15 27 27 12 28 28 13 29 29 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 118.4592 132.4208 109.1199 114.0226 113.3715 107.1873 133.5468 119.2659 107.8898 132.5163 119.5939 108.4258 128.7502 122.824 107.3772 130.684 121.9388 118.7468 120.8291 120.4241 118.9396 120.5962 120.4642 117.0471 121.0315 121.9214 117.3286 120.4925 122.1789 120.8889 119.7304 119.3806 120.6864 119.7504 119.5632 121.2273 119.3352 119.4375 121.5127 119.0403 119.447 114.992 125.3359 119.6721 120.2794 118.4066 121.314 119.6479 119.3071 121.045 120.056 119.815 120.129 120.6359 119.6611 119.703 119.7086 120.2002 120.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 2 2 7 7 2 2 6 6 1 2 2 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 1 1 5 5 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 3 3 18 18 3 3 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 6 6 6 6 7 7 7 7 3 16 16 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 3 4 10 4 10 5 11 5 11 16 17 18 7 9 7 9 1 10 1 10 12 22 12 22 1 11 1 11 13 23 13 23 14 24 14 24 15 25 15 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 10 28 10 28 11 29 11 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 179.9767 -0.2008 179.8286 -0.2112 -0.0326 179.9275 -179.7868 0.1919 0.048 -179.9733 179.9058 179.6444 -0.4179 0.025 -179.9683 -179.9272 0.0794 0.0045 -179.9586 179.9648 0.0017 179.9409 -0.0537 -0.0068 179.9986 -0.0446 179.9745 179.9498 -0.0312 179.9969 -0.0059 0.0042 -179.9986 -179.9433 0.0368 0.0117 179.9919 -179.943 0.0544 0.033 -179.9696 -0.0018 179.9987 179.9928 -0.0067 0.0191 -179.9939 -179.978 0.009 -0.0204 179.9873 -180.0003 0.0074 -0.009 179.9967 179.9936 -0.0007 0.016 -179.9917 -179.9845 0.0077 -0.017 179.9772 179.9959 -0.0098 179.9703 -0.0402 0.0287 -179.9817 -179.9577 0.0129 -0.0227 179.9479 -0.014 179.9953 179.9967 0.0061 0.0021 179.9816 -179.968 0.0116 -0.0067 -179.9936 179.984 -0.003 0.0127 -180.0003 -179.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.21269999999987 AuxInfo=1/0/N:21,19,20,12,13,14,15,17,18,8,9,10,11,16,4,5,6,7,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:34NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;s4;s1s4;s1s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.349601 0.000000 2.240310 1.266040 0.000000 2.331305 3.601421 4.566396 0.000000 2.331394 3.663074 4.272147 1.458954 0.000000 1.443541 2.413073 3.559692 1.434142 2.337574 0.000000 1.444235 2.557054 2.915809 2.339415 1.435695 2.336995 0.000000 3.643208 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6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.15924 0.83088 0.83177 0.73642 0.93001 0.98866 1.14112 0.07590 0.21039 0.39307 1.15988 0.83007 0.90028 0.84304 0.84673 1.13552 0.87891 -0.00660 0.19719 0.24368 1.15973 0.83020 0.88224 0.84628 0.91055 1.10689 0.89022 0.03917 0.22396 0.27586 1.17427 0.81378 0.75142 0.43274 0.92504 0.90317 0.81242 -0.11498 -0.09355 0.20366 1.17428 0.81377 0.75230 0.43821 0.90994 0.91842 0.80974 -0.10996 -0.08598 0.20211 1.17434 0.81384 0.76164 0.32287 0.84555 0.91091 0.83143 -0.01908 -0.07877 0.19067 1.17432 0.81382 0.75999 0.31522 0.90146 0.85603 0.83532 -0.01727 -0.03587 0.19073 1.17433 0.81402 0.75019 0.54415 0.94151 0.91913 0.77755 0.15038 0.10014 0.22643 1.17432 0.81402 0.75005 0.54401 0.94813 0.91260 0.77849 0.18639 0.07003 0.22631 1.17430 0.81408 0.74933 0.53116 0.95587 0.90434 0.78668 0.12912 0.08700 0.22279 1.17432 0.81403 0.75190 0.53744 0.97179 0.89676 0.77228 0.16435 0.00840 0.21621 1.17437 0.81412 0.75388 0.51806 0.93501 0.91152 0.77763 0.09082 0.03845 0.23475 1.17438 0.81411 0.75459 0.52009 0.92674 0.92236 0.77345 0.02240 0.10176 0.23347 1.17438 0.81413 0.75474 0.52847 0.91387 0.93322 0.77239 -0.05654 0.14148 0.23858 1.17438 0.81410 0.75391 0.53587 0.92021 0.92859 0.77145 -0.03422 0.12119 0.23960 1.17439 0.81404 0.77200 0.32567 0.83825 0.87098 0.87472 -0.01281 0.04022 0.06034 1.17437 0.81406 0.75591 0.53609 0.92283 0.85354 0.84775 0.05618 0.20377 0.20145 1.17435 0.81410 0.75415 0.52249 0.93574 0.83846 0.85811 0.08599 0.15991 0.19602 1.17439 0.81415 0.75724 0.50411 0.92776 0.84719 0.84754 0.03435 0.13210 0.15947 1.17439 0.81414 0.75711 0.50948 0.91926 0.85234 0.84883 -0.02531 0.18674 0.16455 1.17439 0.81415 0.75713 0.51738 0.94330 0.84068 0.83560 0.15057 0.10738 0.10860 0.51889 0.24069 0.51893 0.23913 0.51404 0.21681 0.50960 0.19529 0.51870 0.25141 0.51885 0.25078 0.51782 0.25078 0.51788 0.25014 0.51448 0.23472 0.51432 0.22741 0.51858 0.24915 0.51842 0.24984 0.51886 0.24716 -0.1818 0.0831 -0.1095 0.2279 -97.5413 -109.0929 -123.7623 1.6678 1.2335 -8.5185 12.5908 1.0393 -13.6301 1.6678 1.2335 -8.5185 14.0852 -5.7264 2.4472 -21.8061 7.3266 4.9862 15.8876 0.9323 -1.5464 -9.5227 -6359.4121 -2200.1881 -439.7757 -40.4685 -40.9921 -122.3586 224.7943 -124.1165 362.0961 -1530.0818 -1344.0726 -483.2797 -23.3997 -46.7283 -45.9524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 AuxInfo=1/0/N:21,19,20,12,13,14,15,17,18,8,9,10,11,16,4,5,6,7,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:34NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;s4;s1s4;s1s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.375913 0.000000 2.253587 1.310502 0.000000 2.315076 3.604380 4.561651 0.000000 2.311750 3.671257 4.243881 1.464778 0.000000 1.426260 2.407833 3.565138 1.427646 2.328008 0.000000 1.431408 2.568888 2.878424 2.346357 1.437439 2.328209 0.000000 3.644527 4.834892 5.896122 1.412347 2.644022 2.450371 3.743081 0.000000 3.644516 4.957990 5.327962 2.631988 1.410454 3.720418 2.461323 3.391033 0.000000 2.552824 2.963557 4.267960 2.487339 3.678593 1.405018 3.700240 2.880154 5.031969 0.000000 2.582522 3.279298 2.984574 3.694123 2.489911 3.712432 1.410215 5.051234 2.880166 5.049360 0.000000 4.198838 5.125437 6.342871 2.431274 3.861282 2.789872 4.706194 1.413054 4.772076 2.470636 6.094537 0.000000 4.213185 5.349303 5.374910 3.857283 2.432280 4.695414 2.804244 4.775265 1.413306 6.082139 2.472860 6.131149 0.000000 3.777569 4.364021 5.660083 2.822314 4.256550 2.403886 4.686928 2.466033 5.438126 1.413612 6.091400 1.421859 6.675901 0.000000 3.800256 4.663137 4.386585 4.259120 2.820281 4.686145 2.412716 5.445643 2.461748 6.083420 1.414533 6.678663 1.419527 6.942863 0.000000 3.545924 2.294724 1.434261 5.852573 5.659068 4.702525 4.310951 7.123090 6.762214 5.100561 4.332052 7.392441 6.769218 6.512809 5.699283 0.000000 4.660488 3.566729 2.406935 6.966702 6.543039 5.941814 5.119832 8.301664 7.472475 6.469462 4.754302 8.690966 7.221042 7.882927 5.976574 1.419728 0.000000 4.154204 2.778306 2.539584 6.321595 6.437028 4.996203 5.225782 7.438970 7.675589 4.994736 5.522351 7.437846 7.876745 6.347889 6.926126 1.424467 2.459067 0.000000 5.949869 4.746924 3.719127 8.264942 7.922574 7.154236 6.509049 9.563296 8.879301 7.516439 6.161419 9.843031 8.624540 8.921522 7.361155 2.454595 1.410614 2.836213 0.000000 5.557933 4.182550 3.798983 7.726090 7.830552 6.388360 6.587003 8.823088 9.045479 6.292093 6.764271 8.756292 9.173802 7.600163 8.143308 2.448282 2.823590 1.407586 2.449232 0.000000 6.328457 4.996651 4.264987 8.601010 8.491707 7.349116 7.143402 9.799134 9.588228 7.445438 7.043227 9.876900 9.512444 8.802646 8.340490 2.834839 2.447182 2.454789 1.414350 1.417945 0.000000 4.501378 5.773846 6.745007 2.186347 2.985300 3.451966 4.307816 1.095342 3.265662 3.975461 5.475096 2.182677 4.675253 3.458817 5.596940 8.036296 9.147658 8.444890 10.451237 9.839870 10.766344 0.000000 4.493637 5.851909 6.339254 2.961061 2.182230 4.274665 3.461152 3.251822 1.095420 5.448373 3.975566 4.662101 2.183396 5.581120 3.455419 7.770546 8.536008 8.610741 9.938933 9.998328 10.604110 2.777795 0.000000 2.866374 2.739799 4.020013 3.475776 4.502872 2.179518 4.220186 3.972602 5.899792 1.092520 5.448541 3.469503 6.824751 2.196614 6.631514 4.566653 5.980355 4.203134 6.884974 5.414425 6.650989 5.067931 6.418346 0.000000 2.899660 3.121891 2.406577 4.519292 3.474769 4.239172 2.175603 5.918681 3.969103 5.452297 1.089025 6.837211 3.468918 6.640655 2.197196 3.578039 3.781109 4.892390 5.172121 6.023967 6.148339 6.443151 5.064519 5.647706 0.000000 5.293264 6.207031 7.434453 3.426278 4.794587 3.885035 5.748167 2.175210 5.540044 3.453544 7.118483 1.095313 6.938228 2.179340 7.610048 8.462098 9.773745 8.447970 10.907980 9.738382 10.897088 2.510929 5.246791 4.365745 7.898200 0.000000 5.307270 6.439291 6.413642 4.786071 3.426652 5.734327 3.899490 5.537352 2.175712 7.103903 3.456353 6.933903 1.095385 7.604290 2.179283 7.786192 8.147247 8.932723 9.537078 10.209255 10.487466 5.252859 2.512249 7.884470 4.366452 7.650970 0.000000 4.702676 5.082712 6.393190 3.917668 5.350092 3.401777 5.720308 3.450725 6.529653 2.171586 7.113578 2.180109 7.771208 1.095495 8.014449 7.079480 8.485156 6.706144 9.413074 7.849637 9.137553 4.353400 6.638066 2.528142 7.597693 2.497637 8.697967 0.000000 4.727615 5.420412 4.915324 5.353026 3.915771 5.721820 3.408052 6.536969 3.447583 7.106774 2.169293 7.774118 2.178202 8.014960 1.095602 6.095225 6.121665 7.418673 7.444111 8.534148 8.553961 6.653200 4.351719 7.589657 2.526599 8.703737 2.498590 9.079145 0.000000 4.710914 3.868233 2.568811 6.936010 6.290742 6.093185 4.854932 8.323367 7.047971 6.831683 4.206739 8.882367 6.610053 8.228094 5.281901 2.166570 1.095070 3.441574 2.189676 3.918399 3.448250 9.075323 8.136610 6.500032 3.146466 9.976979 7.459483 8.937077 5.276991 0.000000 3.801346 2.496377 2.797843 5.760032 6.110111 4.363166 5.064870 6.748805 7.437355 4.122838 5.635224 6.592386 7.833001 5.417301 7.047887 2.179782 3.446095 1.093971 3.930115 2.183189 3.451566 7.797564 8.288973 3.232065 5.197075 7.560743 8.917913 5.689848 7.679755 4.335822 0.000000 6.834104 5.705686 4.580725 9.140572 8.677360 8.099792 7.244090 10.473685 9.530224 8.542900 6.718537 10.827400 9.134226 9.953364 7.802256 3.445541 2.174003 3.931618 1.095406 3.443884 2.180739 11.320768 10.610506 7.949199 5.668507 11.902444 9.977460 10.476571 7.736141 2.524433 5.025510 0.000000 6.227775 4.865337 4.701218 8.269079 8.535184 6.877072 7.375100 9.256278 9.811147 6.562024 7.685734 9.026828 10.046400 7.773224 9.084136 3.441569 3.919550 2.170087 3.440942 1.095966 2.179852 10.310058 10.716737 5.581621 7.010264 9.947145 11.102644 7.870804 9.533232 5.014360 2.514164 4.348181 0.000000 7.413960 6.072770 5.360165 9.675877 9.586622 8.403970 8.238532 10.854021 10.681793 8.431207 8.114321 10.881677 10.586162 9.762896 9.392398 3.930356 3.440696 3.444963 2.181598 2.183668 1.095521 11.833835 11.699380 7.586270 7.196011 11.884237 11.549357 10.032968 9.561389 4.358012 4.355644 2.515258 2.510274 0.000000 0.5249442 0.1870992 0.1379370 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= 229 229 229 229 229 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 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= 11628 NPrTT= 60511 LenC2= 10025 LenP2D= 32379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.34D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -856.444115336555 -856.299907796576 0.144207539980 -856.695724796481 -0.395816999905 -856.764066104202 -0.068341307721 -856.774674395783 -0.010608291580 -856.781468212618 -0.006793816835 -856.781945987829 -0.000477775211 -856.782024406858 -0.000078419029 -856.782031296729 -0.000006889872 -856.782074407805 -0.000043111076 -856.782073781821 0.000000625984 -856.782074751344 -0.000000969523 -856.782074773914 -0.000000022570 -856.782074796880 -0.000000022966 -856.782074798638 -0.000000001759 -856.782074798670 -0.000000000031 -856.782074798653 0.000000000016 -856.782074799 17 8.531684933315e+02 -4.883624255172e+03 1.727492788779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.15153855e-02 3.26911492e-02 -4.30973002e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026742491 -0.008217125 0.001769067 -0.003222383 0.046662491 -0.016380569 0.021841899 -0.037716334 0.016449644 0.016675326 -0.004366227 0.001727971 0.011930843 0.012231575 -0.002754134 0.001930293 -0.015926030 0.003552750 0.000213664 0.013846922 -0.003880841 -0.008989763 -0.001410930 0.000061474 -0.008114175 -0.001759129 0.000167015 0.012533402 -0.000188116 0.000433169 0.015532017 -0.002963146 0.001319470 -0.011435857 0.004010468 -0.001471710 -0.008947344 -0.007904275 0.001770458 0.000921540 0.010904112 -0.002758413 0.003915438 -0.009459790 0.002616056 -0.020488937 -0.003589028 0.001127164 -0.002546069 -0.004453656 0.001367711 -0.005733880 0.005468021 -0.004418085 0.006773643 -0.005187916 0.007475255 0.001540744 0.007423370 -0.006351780 0.011601045 0.002007228 0.000309964 -0.004836219 -0.001444764 0.000223326 -0.005209471 -0.000049618 -0.000170327 0.003399376 0.000952696 -0.000028065 -0.000018787 0.001705398 -0.000463282 -0.003606528 0.002542360 -0.000791321 -0.002623329 -0.003723218 0.000869713 0.000129447 0.003484574 -0.000896439 0.001391322 -0.003227311 0.000882477 -0.003058248 -0.001846713 0.000658733 -0.003865862 0.000603189 -0.001716399 0.002628681 -0.001906818 0.002495702 0.001688411 0.002764724 -0.002807535 0.004792252 0.000733018 -0.000388221 0.046662491 0.009245567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.791042933274 -856.791067720339 -0.000024787066 -856.791067633220 0.000000087120 -856.791067785915 -0.000000152695 -856.791067835253 -0.000000049338 -856.791067845746 -0.000000010493 -856.791067846013 -0.000000000267 -856.791067846050 -0.000000000036 -856.791067846026 0.000000000023 -856.791067846 9 8.524842666019e+02 -4.872342426215e+03 1.722283554308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.088459 -14.082576 -14.036305 -9.952180 -9.951055 -9.942690 -9.922468 -9.920780 -9.914465 -9.914247 -9.914136 -9.913775 -9.913717 -9.913330 -9.912768 -9.912060 -9.910867 -9.910640 -9.910556 -9.910007 -9.909867 -0.997065 -0.893060 -0.798772 -0.778474 -0.773735 -0.731978 -0.700883 -0.690882 -0.682226 -0.668503 -0.659387 -0.624209 -0.581453 -0.565983 -0.556870 -0.543000 -0.527585 -0.515603 -0.488190 -0.474048 -0.462096 -0.446123 -0.424818 -0.421952 -0.416975 -0.409301 -0.399641 -0.395618 -0.388968 -0.387189 -0.380441 -0.379407 -0.365149 -0.347542 -0.333190 -0.330510 -0.329693 -0.322814 -0.317902 -0.309124 -0.308044 -0.305021 -0.290640 -0.259552 -0.235734 -0.234495 -0.232539 -0.204189 -0.202508 -0.190144 -0.105711 -0.066413 -0.042931 -0.038060 -0.023061 -0.007551 -0.001736 0.081362 0.087466 0.095124 0.098542 0.101781 0.107787 0.113821 0.122126 0.127547 0.127705 0.128053 0.135548 0.137051 0.141712 0.156672 0.162076 0.166701 0.173832 0.182933 0.195348 0.198715 0.204298 0.213135 0.220996 0.230081 0.240667 0.249543 0.257045 0.257265 0.258686 0.266301 0.272501 0.276341 0.278490 0.283621 0.287700 0.296224 0.306631 0.309883 0.321919 0.326527 0.334322 0.335051 0.335819 0.339249 0.350460 0.354094 0.356042 0.356986 0.363662 0.366798 0.370130 0.374615 0.380212 0.383903 0.387296 0.390602 0.394527 0.401956 0.404588 0.407024 0.408014 0.411145 0.423076 0.432433 0.432856 0.437836 0.447448 0.460690 0.466786 0.467145 0.467726 0.478418 0.489688 0.489899 0.502759 0.533072 0.563243 0.563815 0.573956 0.578563 0.592876 0.593951 0.604023 0.609366 0.615644 0.623992 0.633562 0.639475 0.644722 0.651109 0.654339 0.675332 0.686402 0.696469 0.703695 0.736384 0.776160 0.793444 0.814791 0.821959 0.882255 0.904579 0.906486 0.920117 0.931116 0.942487 0.964715 0.966110 0.980861 0.992420 0.995151 0.999367 1.014226 1.022846 1.044387 1.081400 1.116797 1.131948 1.135115 1.147914 1.150715 1.164209 1.187166 1.202290 1.230644 1.250999 1.256974 1.286629 1.295173 1.369441 1.431462 1.452891 1.467059 1.477388 1.520791 1.566674 22.254445 22.273792 22.447832 22.528533 22.536219 22.549409 22.572371 22.580981 22.609432 22.628355 22.650929 22.662799 22.670983 22.688295 22.726212 22.759248 22.772507 22.803671 31.422532 31.527973 31.579672 22.044081 22.046449 22.044697 15.953462 15.952835 15.955440 15.952282 15.951924 15.954878 15.954777 15.956087 15.954639 15.956022 15.956135 15.956293 15.954854 15.955773 15.954840 15.956093 15.954548 15.956207 2.071271 1.917618 1.624799 1.511785 1.585380 1.621703 1.694907 1.655218 1.615757 1.740230 1.695634 1.756433 1.568805 1.603087 1.507681 1.597233 1.464438 1.459757 1.365183 1.373314 1.310413 1.392355 1.285572 1.397801 1.312483 1.401907 1.299485 1.285134 1.398561 1.479746 1.199289 1.324236 1.136197 1.774359 1.385684 1.430203 1.060133 0.975308 1.545446 1.415508 1.467225 1.452019 1.274776 1.107602 1.187943 1.201859 1.190353 1.243787 2.040718 1.513485 1.824897 1.388021 1.382798 1.490953 1.591243 1.608418 1.717135 1.871881 1.331813 1.841296 1.236765 1.771181 1.504004 1.610804 1.283105 1.840824 1.268613 1.184157 1.198884 1.272975 1.949663 1.320484 1.372376 1.869290 1.411105 1.515447 1.065250 1.845136 1.516659 1.036517 0.986194 1.284141 1.607247 1.581182 1.267786 1.349060 1.408178 1.359155 1.282297 1.438877 1.522848 1.292420 1.522856 1.899524 1.365203 2.005092 1.338089 1.350657 1.658783 1.371846 1.398084 1.354673 2.026851 1.966361 2.083426 1.932545 1.735079 1.479806 1.724184 1.468515 1.681787 1.750333 1.521783 1.775657 1.522673 1.929278 2.018925 1.503447 2.274425 1.946857 1.892742 2.436234 2.467026 1.543221 2.059999 2.002986 1.494172 2.069206 1.532228 2.383891 2.055569 1.692491 2.012186 1.584919 2.241926 2.054326 2.313828 2.144364 2.356883 2.408654 3.169326 1.837502 2.809026 2.513326 2.651082 2.596997 1.909461 2.134136 2.012901 2.396824 2.161569 2.767890 2.818639 2.800179 2.391242 2.346415 2.366242 2.317284 2.817079 2.921085 2.941170 2.858698 2.908765 2.778094 2.845594 2.824273 2.898683 2.977998 2.889729 2.870899 2.974382 2.855401 2.988292 2.846415 2.653307 2.662508 2.775826 2.663539 2.765702 2.653617 2.703480 2.746742 2.900010 2.738360 2.752141 2.857423 2.764272 2.980367 3.819708 2.904258 3.144785 2.950395 3.806657 4.198394 57.410692 57.411860 57.406760 57.410000 57.409109 57.405943 57.405900 57.401149 57.409401 57.393412 57.401134 57.396446 57.398518 57.402876 57.393541 57.382046 57.383830 57.381293 80.104762 80.055194 80.049761 8.524842666019D+02 PT2786.100S 2018-04-11T19:47:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.297455 -0.028691 -0.165102 0.192027 0.177181 0.246604 0.206246 -0.397815 -0.404359 -0.354666 -0.307487 -0.248604 -0.243348 -0.214709 -0.225077 0.242194 -0.365960 -0.339323 -0.198288 -0.201525 -0.249180 0.240428 0.241941 0.269152 0.295116 0.229895 0.230374 0.231395 0.231977 0.250798 0.258269 0.232270 0.231746 0.233977 0.00000 -9.94269 -9.92247 -9.92078 -9.91447 -9.91425 -9.91414 -9.91377 -9.91372 -9.91333 -9.91277 -9.91206 -9.91087 -9.91064 -9.91056 -9.91001 -9.90987 -0.99707 -0.89306 -0.79877 -0.77847 -0.77374 -0.73198 -0.70088 -0.69088 -0.68223 -0.66850 -0.65939 -0.62421 -0.58145 -0.56598 -0.55687 -0.54300 -0.52758 -0.51560 -0.48819 -0.47405 -0.46210 -0.44612 -0.42482 -0.42195 -0.41698 -0.40930 -0.39964 -0.39562 -0.38897 -0.38719 -0.38044 -0.37941 -0.36515 -0.34754 -0.33319 -0.33051 -0.32969 -0.32281 -0.31790 -0.30912 -0.30804 -0.30502 -0.29064 -0.25955 -0.23573 -0.23450 -0.23254 -0.20419 -0.20251 -0.19014 -0.10571 -0.06641 -0.04293 -0.03806 -0.02306 -0.00755 -0.00174 0.08136 0.08747 0.09512 0.09854 0.10178 0.10779 0.11382 0.12213 0.12755 0.12771 0.12805 0.13555 0.13705 0.14171 0.15667 0.16208 0.16670 0.17383 0.18293 0.19535 0.19872 0.20430 0.21313 0.22100 0.23008 0.24067 0.24954 0.25705 0.25726 0.25869 0.26630 0.27250 0.27634 0.27849 0.28362 0.28770 0.29622 0.30663 0.30988 0.32192 0.32653 0.33432 0.33505 0.33582 0.33925 0.35046 0.35409 0.35604 0.35699 0.36366 0.36680 0.37013 0.37462 0.38021 0.38390 0.38730 0.39060 0.39453 0.40196 0.40459 0.40702 0.40801 0.41115 0.42308 0.43243 0.43286 0.43784 0.44745 0.46069 0.46679 0.46715 0.46773 0.47842 0.48969 0.48990 0.50276 0.53307 0.56324 0.56382 0.57396 0.57856 0.59288 0.59395 0.60402 0.60937 0.61564 0.62399 0.63356 0.63947 0.64472 0.65111 0.65434 0.67533 0.68640 0.69647 0.70370 0.73638 0.77616 0.79344 0.81479 0.82196 0.88226 0.90458 0.90649 0.92012 0.93112 0.94249 0.96472 0.96611 0.98086 0.99242 0.99515 0.99937 1.01423 1.02285 1.04439 1.08140 1.11680 1.13195 1.13512 1.14791 1.15072 1.16421 1.18717 1.20229 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0.10270 -0.00304 -0.45149 0.46992 0.24399 0.28996 0.00715 1.02567 0.75059 -0.44982 0.63511 0.76025 0.48411 0.47864 -2.33104 1.34906 0.33453 0.01827 1.30097 -0.09264 -1.51967 -0.02436 0.21640 0.01727 0.52751 -0.25499 -0.36065 -0.76250 -0.37721 0.17503 0.25055 0.14397 -0.54570 0.29078 0.39121 -0.75696 0.31748 -0.01804 0.46226 0.30167 -0.46198 0.25207 -0.65369 0.59644 -0.06402 0.19354 0.14346 -2.23200 1.17053 -0.77790 -0.57376 -0.45533 0.71945 -1.21943 0.24062 0.32620 2.55130 -0.93223 -0.39106 -0.82199 -0.12045 0.07761 0.37815 1.86924 -1.19675 0.79205 -0.29887 -0.02479 -0.06151 -0.00319 0.00708 -0.14279 -0.01098 0.00537 0.00983 -0.00080 0.01834 0.00265 -0.00943 0.00298 0.00000 0.00271 0.03106 0.03014 0.00180 -0.03283 0.00125 -0.02296 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.15924 0.83086 0.83234 0.74377 0.93239 0.99867 1.12684 0.08498 0.20011 0.38120 1.16005 0.82989 0.90945 0.89144 0.82671 1.09342 0.88507 0.01011 0.19359 0.25558 1.15988 0.83001 0.89379 0.86677 0.90744 1.07895 0.87715 0.04939 0.20599 0.28240 1.17428 0.81380 0.74973 0.44906 0.92059 0.89509 0.81634 -0.11396 -0.08526 0.19002 1.17430 0.81379 0.75047 0.46258 0.90562 0.90757 0.81215 -0.10988 -0.07796 0.19104 1.17432 0.81385 0.76134 0.32655 0.85404 0.90623 0.83457 -0.02363 -0.06710 0.17856 1.17433 0.81384 0.75887 0.32911 0.89998 0.85180 0.83810 -0.02581 -0.02592 0.18076 1.17436 0.81404 0.74974 0.55849 0.93390 0.90429 0.77844 0.15015 0.10071 0.22336 1.17436 0.81404 0.74965 0.55835 0.94114 0.89789 0.77926 0.18295 0.07561 0.22321 1.17433 0.81410 0.74884 0.54091 0.95027 0.89207 0.78907 0.12452 0.09208 0.21887 1.17436 0.81405 0.75277 0.54537 0.97008 0.88104 0.77180 0.15891 0.01353 0.21064 1.17441 0.81415 0.75367 0.53020 0.92642 0.89895 0.77982 0.08816 0.04809 0.23159 1.17441 0.81414 0.75450 0.53200 0.91845 0.91007 0.77542 0.02529 0.10628 0.22987 1.17442 0.81415 0.75438 0.54267 0.90504 0.92053 0.77439 -0.04889 0.14323 0.23746 1.17441 0.81412 0.75337 0.55034 0.91153 0.91619 0.77423 -0.02980 0.12458 0.23818 1.17441 0.81407 0.77119 0.34104 0.84423 0.91751 0.81493 -0.01769 -0.05157 0.18669 1.17440 0.81408 0.75646 0.54493 0.91963 0.91832 0.76892 0.04836 0.17147 0.22828 1.17437 0.81411 0.75374 0.53657 0.93683 0.90436 0.77516 0.05656 0.12763 0.22207 1.17442 0.81417 0.75683 0.51739 0.92434 0.90808 0.77296 0.04641 0.06062 0.22679 1.17442 0.81415 0.75616 0.52723 0.91384 0.91825 0.77058 -0.03135 0.12817 0.22973 1.17443 0.81417 0.75755 0.53172 0.93856 0.89317 0.76618 0.14336 0.00997 0.21457 0.51548 0.24860 0.51547 0.24770 0.51223 0.22576 0.50929 0.19614 0.51557 0.25795 0.51562 0.25741 0.51537 0.25670 0.51531 0.25696 0.51280 0.24449 0.51215 0.22595 0.51557 0.25481 0.51552 0.25721 0.51547 0.25390 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.290406 -0.055299 -0.151770 0.190298 0.170317 0.241270 0.204943 -0.387501 -0.396476 -0.345052 -0.292540 -0.245460 -0.240432 -0.217386 -0.227160 0.205187 -0.344841 -0.301408 -0.202017 -0.201177 -0.243674 0.235922 0.236831 0.262010 0.294572 0.226480 0.226969 0.227929 0.227722 0.242711 0.261898 0.229627 0.227275 0.230636 0.00000 -3.16242171e-03 6.19313820e-02 -2.32431616e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0080 0.1574 -0.0591 0.1683 -96.6899 -106.3481 -127.3866 1.3754 1.1652 -8.0514 13.4516 3.7934 -17.2451 1.3754 1.1652 -8.0514 21.1457 -0.6908 1.6220 -5.2123 2.1066 0.8237 -2.1352 0.1888 0.5714 0.6723 -6274.4269 -2246.0804 -454.4799 -74.9678 -71.3710 -101.4101 248.6139 -145.4860 427.4555 -1462.7680 -1416.8939 -483.2788 15.7798 -42.3063 -53.9224 0 -856.7910678 5.154E-9 1.459E-5 10.000956,2.8203199,-12.8212759,1.0225505,0.8663028,-5.9860122 C01 [X(C18H13N3)] -0.0031624 0.0619314 -0.0232432 @ -0.000048130 0.000032937 -0.000025343 0.000018224 0.000063704 -0.000011184 0.000052820 -0.000050515 0.000021482 -0.000003937 0.000007979 0.000001594 0.000018303 0.000008642 0.000000536 -0.000011711 -0.000039134 0.000014266 -0.000023414 -0.000031994 0.000014041 -0.000005817 0.000007957 -0.000002965 -0.000001617 -0.000008925 0.000005935 0.000001214 0.000020241 -0.000012154 0.000004314 -0.000013590 -0.000003192 0.000005302 -0.000014610 0.000006875 0.000008882 0.000009421 -0.000005728 0.000004189 -0.000005863 0.000004157 -0.000010443 0.000008706 0.000000742 0.000011660 -0.000012697 0.000006625 -0.000005103 0.000011889 -0.000006337 0.000007604 0.000011535 -0.000008328 0.000002245 0.000003247 -0.000002450 -0.000005247 -0.000006230 0.000002315 -0.000010187 0.000000958 -0.000004227 0.000001911 0.000004844 0.000000976 0.000004297 -0.000004286 0.000002002 -0.000006507 0.000000047 0.000002816 -0.000001986 0.000001297 -0.000001130 -0.000001515 -0.000003994 0.000002446 0.000001756 0.000001481 0.000000050 0.000000394 -0.000002722 0.000002552 0.000004132 0.000001442 -0.000001422 0.000004902 0.000000076 -0.000003037 -0.000010435 0.000000394 0.000000148 0.000001701 0.000005856 -0.000002461 -0.000006846 -0.000002226 -0.000000673 -0.000000956 -0.000005865 0.000001071 258.21269999999987 AuxInfo=1/0/N:21,19,20,12,13,14,15,17,18,8,9,10,11,16,4,5,6,7,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:34NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;s4;s1s4;s1s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000290972 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:21,19,20,12,13,14,15,17,18,8,9,10,11,16,4,5,6,7,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:34NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;s4;s1s4;s1s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15230.inp" -scrdir="/scratch/" chk=000290972-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 000290972 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000087 0.000034 0.035379 0.010404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.676211e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.7835214390 236 556 236 71 71 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 0 258.21269999999987 AuxInfo=1/0/N:21,19,20,12,13,14,15,17,18,8,9,10,11,16,4,5,6,7,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:34NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;s4;s1s4;s1s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.375913 0.000000 2.253588 1.310502 0.000000 2.315076 3.604380 4.561652 0.000000 2.311750 3.671257 4.243881 1.464778 0.000000 1.426260 2.407833 3.565139 1.427646 2.328008 0.000000 1.431408 2.568888 2.878424 2.346357 1.437439 2.328208 0.000000 3.644527 4.834892 5.896123 1.412347 2.644023 2.450371 3.743081 0.000000 3.644516 4.957990 5.327963 2.631989 1.410454 3.720418 2.461323 3.391034 0.000000 2.552823 2.963557 4.267959 2.487339 3.678592 1.405018 3.700239 2.880154 5.031969 0.000000 2.582522 3.279297 2.984574 3.694124 2.489911 3.712432 1.410215 5.051235 2.880166 5.049359 0.000000 4.198838 5.125437 6.342871 2.431273 3.861282 2.789872 4.706194 1.413054 4.772076 2.470637 6.094537 0.000000 4.213185 5.349302 5.374911 3.857282 2.432279 4.695413 2.804244 4.775265 1.413306 6.082138 2.472860 6.131148 0.000000 3.777570 4.364022 5.660084 2.822314 4.256550 2.403887 4.686928 2.466033 5.438126 1.413613 6.091401 1.421859 6.675901 0.000000 3.800256 4.663137 4.386585 4.259120 2.820281 4.686145 2.412717 5.445644 2.461748 6.083419 1.414533 6.678663 1.419527 6.942864 0.000000 3.545924 2.294724 1.434260 5.852573 5.659069 4.702525 4.310951 7.123090 6.762214 5.100560 4.332052 7.392441 6.769218 6.512809 5.699284 0.000000 4.660488 3.566729 2.406935 6.966703 6.543039 5.941815 5.119832 8.301664 7.472475 6.469461 4.754301 8.690966 7.221042 7.882927 5.976575 1.419728 0.000000 4.154204 2.778306 2.539584 6.321595 6.437028 4.996203 5.225782 7.438970 7.675589 4.994735 5.522351 7.437845 7.876745 6.347889 6.926126 1.424467 2.459068 0.000000 5.949870 4.746924 3.719127 8.264943 7.922574 7.154237 6.509048 9.563296 8.879301 7.516438 6.161419 9.843031 8.624540 8.921522 7.361155 2.454595 1.410614 2.836214 0.000000 5.557933 4.182550 3.798983 7.726090 7.830551 6.388360 6.587003 8.823088 9.045479 6.292092 6.764271 8.756292 9.173801 7.600163 8.143308 2.448281 2.823590 1.407586 2.449231 0.000000 6.328458 4.996652 4.264987 8.601011 8.491707 7.349117 7.143402 9.799135 9.588228 7.445438 7.043227 9.876901 9.512445 8.802647 8.340490 2.834839 2.447182 2.454790 1.414350 1.417946 0.000000 4.501378 5.773846 6.745008 2.186347 2.985301 3.451966 4.307817 1.095343 3.265663 3.975461 5.475097 2.182677 4.675252 3.458817 5.596941 8.036297 9.147659 8.444890 10.451237 9.839870 10.766344 0.000000 4.493636 5.851908 6.339254 2.961060 2.182229 4.274664 3.461152 3.251822 1.095420 5.448372 3.975566 4.662101 2.183396 5.581120 3.455419 7.770546 8.536008 8.610740 9.938932 9.998327 10.604110 2.777795 0.000000 2.866374 2.739799 4.020013 3.475776 4.502873 2.179519 4.220186 3.972603 5.899792 1.092520 5.448541 3.469503 6.824751 2.196615 6.631514 4.566652 5.980355 4.203134 6.884974 5.414424 6.650989 5.067931 6.418346 0.000000 2.899661 3.121891 2.406577 4.519293 3.474768 4.239172 2.175603 5.918681 3.969103 5.452297 1.089025 6.837211 3.468918 6.640655 2.197196 3.578040 3.781109 4.892391 5.172121 6.023967 6.148340 6.443151 5.064519 5.647706 0.000000 5.293264 6.207031 7.434454 3.426277 4.794588 3.885035 5.748167 2.175210 5.540045 3.453545 7.118483 1.095313 6.938228 2.179341 7.610049 8.462098 9.773745 8.447970 10.907980 9.738382 10.897089 2.510929 5.246791 4.365746 7.898201 0.000000 5.307270 6.439290 6.413642 4.786071 3.426651 5.734327 3.899490 5.537352 2.175711 7.103902 3.456353 6.933903 1.095385 7.604290 2.179282 7.786191 8.147246 8.932722 9.537078 10.209254 10.487466 5.252859 2.512248 7.884470 4.366451 7.650969 0.000000 4.702675 5.082712 6.393191 3.917667 5.350092 3.401777 5.720307 3.450724 6.529653 2.171587 7.113577 2.180108 7.771207 1.095495 8.014449 7.079480 8.485156 6.706144 9.413074 7.849637 9.137554 4.353399 6.638065 2.528143 7.597693 2.497637 8.697966 0.000000 4.727615 5.420411 4.915324 5.353026 3.915771 5.721820 3.408052 6.536970 3.447583 7.106773 2.169294 7.774118 2.178203 8.014960 1.095602 6.095225 6.121665 7.418673 7.444111 8.534148 8.553961 6.653201 4.351719 7.589658 2.526599 8.703738 2.498590 9.079145 0.000000 4.710914 3.868232 2.568811 6.936011 6.290742 6.093186 4.854932 8.323367 7.047971 6.831682 4.206738 8.882367 6.610053 8.228094 5.281901 2.166570 1.095070 3.441574 2.189676 3.918399 3.448250 9.075324 8.136609 6.500031 3.146466 9.976980 7.459483 8.937077 5.276991 0.000000 3.801346 2.496378 2.797843 5.760032 6.110111 4.363166 5.064870 6.748805 7.437355 4.122838 5.635223 6.592385 7.833001 5.417301 7.047887 2.179781 3.446095 1.093970 3.930114 2.183188 3.451566 7.797565 8.288973 3.232065 5.197075 7.560743 8.917913 5.689848 7.679755 4.335822 0.000000 6.834104 5.705686 4.580724 9.140572 8.677359 8.099792 7.244089 10.473685 9.530223 8.542899 6.718537 10.827400 9.134226 9.953364 7.802256 3.445541 2.174003 3.931619 1.095406 3.443885 2.180739 11.320768 10.610505 7.949199 5.668507 11.902444 9.977459 10.476571 7.736141 2.524433 5.025510 0.000000 6.227775 4.865338 4.701218 8.269080 8.535184 6.877073 7.375100 9.256279 9.811148 6.562024 7.685734 9.026829 10.046400 7.773225 9.084137 3.441569 3.919550 2.170087 3.440941 1.095966 2.179852 10.310059 10.716737 5.581621 7.010264 9.947146 11.102644 7.870804 9.533232 5.014361 2.514164 4.348182 0.000000 7.413960 6.072770 5.360164 9.675877 9.586622 8.403970 8.238531 10.854021 10.681793 8.431206 8.114320 10.881677 10.586162 9.762897 9.392397 3.930355 3.440695 3.444963 2.181597 2.183668 1.095520 11.833835 11.699379 7.586270 7.196011 11.884237 11.549356 10.032969 9.561388 4.358012 4.355644 2.515258 2.510274 0.000000 C18H13N3 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 0 258.21269999999987 AuxInfo=1/0/N:21,19,20,12,13,14,15,17,18,8,9,10,11,16,4,5,6,7,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:34NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;s4;s1s4;s1s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5249442 0.1870991 0.1379370 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= 11628 NPrTT= 60511 LenC2= 10025 LenP2D= 32379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.34D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -856.464698157415 -856.277563182011 0.187134975405 -856.706367518813 -0.428804336802 -856.775365901254 -0.068998382441 -856.783922657342 -0.008556756088 -856.790458425280 -0.006535767938 -856.790920272145 -0.000461846865 -856.791010137343 -0.000089865198 -856.791021019516 -0.000010882173 -856.791054792821 -0.000033773305 -856.791054020807 0.000000772015 -856.791055200794 -0.000001179988 -856.791055197014 0.000000003780 -856.791055213931 -0.000000016917 -856.791055214749 -0.000000000818 -856.791055214779 -0.000000000030 -856.791055214817 -0.000000000038 -856.791055215 17 8.524844093789e+02 -4.872342525759e+03 1.722283539726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728704. 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= 27966 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= 1.17D-14 1.00D-09 XBig12= 1.65D+03 3.46D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 3.36D+02 4.05D+00. 102 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.73D+00 1.43D-01. 102 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 6.26D-04 1.95D-03. 88 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.55D-07 3.62D-05. 18 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 9.20D-12 2.72D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 2.71D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.012 2.568 283.643 -0.124 -0.174 79.483 844.553 23.279 599.979 -0.480 -0.542 119.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2727.600S 2018-04-11T19:58:51.000+02:00 -14.08846 -14.08258 -14.03630 -9.95218 -9.95105 -9.94269 -9.92247 -9.92078 -9.91446 -9.91424 -9.91414 -9.91377 -9.91372 -9.91333 -9.91276 -9.91206 -9.91086 -9.91065 -9.91055 -9.91001 -9.90986 -0.99707 -0.89306 -0.79877 -0.77847 -0.77373 -0.73198 -0.70088 -0.69088 -0.68223 -0.66850 -0.65939 -0.62421 -0.58145 -0.56598 -0.55687 -0.54300 -0.52758 -0.51560 -0.48819 -0.47405 -0.46209 -0.44612 -0.42482 -0.42195 -0.41697 -0.40930 -0.39964 -0.39562 -0.38897 -0.38719 -0.38044 -0.37941 -0.36515 -0.34754 -0.33319 -0.33051 -0.32969 -0.32281 -0.31790 -0.30912 -0.30804 -0.30502 -0.29064 -0.25955 -0.23574 -0.23450 -0.23254 -0.20419 -0.20251 -0.19014 -0.10571 -0.06641 -0.04293 -0.03806 -0.02306 -0.00755 -0.00174 0.08136 0.08748 0.09513 0.09855 0.10178 0.10779 0.11382 0.12212 0.12755 0.12770 0.12805 0.13555 0.13705 0.14171 0.15667 0.16207 0.16670 0.17384 0.18293 0.19537 0.19871 0.20430 0.21312 0.22100 0.23008 0.24065 0.24954 0.25710 0.25728 0.25869 0.26630 0.27244 0.27637 0.27851 0.28368 0.28771 0.29623 0.30662 0.30989 0.32193 0.32651 0.33432 0.33505 0.33582 0.33925 0.35046 0.35409 0.35604 0.35698 0.36366 0.36680 0.37013 0.37463 0.38022 0.38390 0.38729 0.39061 0.39452 0.40196 0.40459 0.40701 0.40801 0.41113 0.42312 0.43246 0.43288 0.43783 0.44744 0.46069 0.46681 0.46716 0.46772 0.47841 0.48968 0.48988 0.50275 0.53306 0.56325 0.56382 0.57395 0.57856 0.59288 0.59394 0.60402 0.60937 0.61563 0.62399 0.63354 0.63947 0.64474 0.65114 0.65429 0.67533 0.68644 0.69647 0.70368 0.73636 0.77616 0.79345 0.81478 0.82195 0.88226 0.90458 0.90649 0.92011 0.93112 0.94247 0.96474 0.96611 0.98087 0.99242 0.99516 0.99938 1.01422 1.02283 1.04435 1.08144 1.11678 1.13195 1.13507 1.14791 1.15073 1.16419 1.18717 1.20226 1.23067 1.25099 1.25698 1.28663 1.29518 1.36945 1.43145 1.45289 1.46706 1.47739 1.52077 1.56667 22.25445 22.27379 22.44784 22.52854 22.53622 22.54941 22.57238 22.58099 22.60944 22.62835 22.65093 22.66280 22.67099 22.68830 22.72622 22.75925 22.77251 22.80367 31.42254 31.52797 31.57968 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.290372 -0.055302 -0.151715 0.190301 0.170282 0.241155 0.204988 -0.387445 -0.396467 -0.344901 -0.292493 -0.245470 -0.240428 -0.217454 -0.227178 0.205087 -0.344871 -0.301343 -0.202008 -0.201146 -0.243701 0.235905 0.236819 0.261954 0.294516 0.226479 0.226972 0.227958 0.227724 0.242721 0.261888 0.229619 0.227267 0.230658 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N C C C C C C C C C C C C C C C C C C -0.290372 -0.055302 -0.151715 0.190301 0.170282 0.241155 0.204988 -0.151541 -0.159648 -0.082947 0.002023 -0.018991 -0.013456 0.010504 0.000546 0.205087 -0.102151 -0.039455 0.027611 0.026121 -0.013043 0.00000 -1.26912433e-03 -6.61519000e-02 2.14981490e-03 4.17012300e+02 2.56810085e+00 2.83642582e+02 -1.23800505e-01 -1.73658478e-01 7.94833729e+01 -4.6486 -0.0006 -0.0006 0.0005 2.2023 4.8748 23.0786 45.6453 57.0974 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 22.9612 45.6418 57.0801 100.9190 125.0529 146.9443 168.5976 196.6051 245.7959 271.7475 282.1265 310.6317 387.2212 407.2754 419.3535 426.2653 446.7793 456.2293 519.3977 525.0350 542.5100 574.5265 583.9333 608.3816 614.0062 626.3183 677.5346 693.8518 731.2044 733.2571 754.1832 767.4531 779.8722 780.2256 783.7205 838.6058 849.1193 871.1603 881.7071 932.9178 947.6952 956.2066 965.8193 982.2819 983.2686 986.1516 990.3325 992.0758 997.2400 1013.9509 1017.2711 1027.8749 1061.4428 1080.9673 1109.6148 1131.6818 1160.3014 1164.7688 1170.2930 1171.2286 1203.0641 1217.4438 1239.8436 1282.4518 1306.2434 1312.5428 1322.1363 1354.3606 1386.9568 1400.9691 1405.6129 1435.1000 1442.1407 1444.2114 1468.1713 1469.6957 1484.8638 1583.4945 1588.7451 1598.9889 1603.5075 1610.7203 1629.6132 3128.4958 3130.9571 3132.4353 3138.5798 3143.3117 3144.8182 3153.0422 3162.4479 3163.3111 3165.2810 3172.9614 3181.1201 3217.6040 3.7962 5.1721 5.2715 4.5151 5.3725 3.8321 5.7061 5.0109 7.2262 5.6277 5.0949 5.4596 5.6029 2.8963 6.5105 3.1973 6.9632 3.0946 5.6205 3.2556 8.1951 3.4895 4.3047 6.5753 7.0050 7.1768 6.6366 1.8185 5.6826 3.0033 1.6774 1.4852 1.9470 5.2689 2.1717 6.9747 1.2505 1.4103 1.4166 1.4524 1.3960 1.3867 7.4015 1.3499 1.3366 6.2104 1.3066 6.3746 1.3178 2.1496 2.1160 1.8727 3.5408 1.5697 1.6023 1.7872 1.2468 1.2244 1.0612 1.0950 2.4877 2.3853 2.1402 2.9660 1.7685 1.4652 2.1755 8.9709 8.4189 7.5465 3.7116 3.1537 2.4754 2.4720 2.3557 2.7971 3.5632 6.1844 7.0067 7.3666 6.2465 7.6182 7.8812 1.0850 1.0858 1.0857 1.0887 1.0915 1.0913 1.0930 1.0973 1.0984 1.0961 1.0997 1.0970 1.0946 0.0012 0.0063 0.0101 0.0271 0.0495 0.0488 0.0956 0.1141 0.2572 0.2449 0.2389 0.3104 0.4950 0.2831 0.6746 0.3423 0.8189 0.3795 0.8934 0.5288 1.4211 0.6786 0.8648 1.4339 1.5560 1.6587 1.7950 0.5158 1.7901 0.9514 0.5621 0.5154 0.6977 1.8898 0.7859 2.8899 0.5312 0.6306 0.6488 0.7448 0.7387 0.7470 4.0678 0.7674 0.7614 3.5584 0.7550 3.6965 0.7721 1.3021 1.2902 1.1657 2.3504 1.0806 1.1623 1.3486 0.9890 0.9787 0.8564 0.8850 2.1214 2.0830 1.9384 2.8741 1.7779 1.4872 2.2406 9.6952 9.5418 8.7267 4.3205 3.8267 3.0333 3.0378 2.9918 3.5597 4.6287 9.1365 10.4201 11.0971 9.4630 11.6451 12.3314 6.2566 6.2714 6.2765 6.3185 6.3542 6.3591 6.4022 6.4656 6.4758 6.4704 6.5231 6.5405 6.6769 0.0739 0.6609 0.4818 2.5198 0.1273 0.0001 0.4696 4.0435 0.0104 0.7622 0.0140 0.0303 0.1301 0.0250 1.4969 9.2338 16.3957 0.0030 6.1263 13.7072 37.8201 0.0202 2.8387 0.8112 2.5014 8.9914 1.8308 46.4588 0.1885 33.5321 0.1421 150.7736 47.4743 4.8820 17.1993 2.3265 0.0094 0.5831 0.3066 6.1376 3.4132 5.0126 5.9788 0.0120 0.0174 0.0048 0.5359 6.5819 0.7567 0.3875 11.1990 11.0816 29.9439 8.8612 0.3217 36.4948 18.5584 20.3542 0.2893 0.1188 3.9748 41.5033 19.3589 208.2383 4.2491 21.7061 124.2845 374.4816 6.4441 11.8318 14.7005 124.9613 23.2630 42.4409 36.2967 8.6567 43.8338 2.3179 2.0416 1.9549 1.5677 4.9113 4.8292 3.3233 1.1045 0.0913 8.7562 13.8993 10.6310 25.7484 35.7578 41.4663 21.7365 23.9949 9.5577 4.2672 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.23 0.00 0.00 -0.23 0.00 0.00 0.21 0.00 0.00 -0.26 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 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