Gaussian 09 GINC-KIMIK2025 CBGUSER 000210683 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:17,14,16,15,9,8,11,12,10,13,7,6,5,1,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCC3CC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s15;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31750.inp" -scrdir="/scratch/" chk=000210683.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 000210683 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 14 14 14 15 15 16 16 16 17 17 11 31 10 12 13 10 13 16 12 13 23 8 9 10 12 11 18 19 15 20 21 14 22 24 25 26 17 27 28 29 30 32 33 1.4359 0.9844 1.2143 1.211 1.2114 1.4242 1.4214 1.4916 1.4161 1.4265 1.0342 1.5416 1.5513 1.5381 1.5349 1.5411 1.1112 1.1106 1.5011 1.1129 1.1148 1.522 1.117 1.096 1.0994 1.0967 1.3308 1.0963 1.1052 1.1038 1.1048 1.0816 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 10 13 12 12 13 8 8 8 9 9 10 7 7 7 11 11 18 7 7 7 15 15 20 2 2 5 1 1 1 8 8 14 3 3 6 4 4 5 11 11 11 24 24 25 9 9 17 5 5 5 28 28 29 15 15 32 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 31 13 16 16 13 23 23 9 10 12 10 12 12 11 18 19 18 19 19 15 20 21 20 21 21 5 7 7 8 14 22 14 22 22 6 7 7 5 6 6 24 25 26 25 26 26 17 27 27 28 29 30 29 30 30 32 33 33 111.5564 125.0855 118.0162 116.1729 126.3549 117.6409 115.9316 111.4135 108.0321 107.9774 108.3294 105.8255 115.3048 112.737 108.8794 109.4734 110.3344 109.5581 105.6072 113.8594 109.7693 108.4412 108.6586 110.3816 105.3913 119.1139 122.9159 117.7993 109.3955 110.7107 101.6334 111.7172 111.4763 111.4654 118.3871 124.1602 117.4127 123.6646 120.4776 115.8452 112.733 110.4914 111.7514 106.9859 107.3768 107.2187 122.9611 115.2066 121.8209 109.7496 110.6751 110.102 108.4591 109.155 108.6602 122.893 124.3389 112.7678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 13 13 16 16 10 10 16 16 10 10 10 13 13 13 13 13 23 23 12 12 23 23 9 9 9 10 10 10 12 12 12 8 8 8 10 10 10 12 12 12 8 8 9 9 12 12 8 8 9 9 10 10 7 7 7 18 18 18 19 19 19 7 7 20 20 21 21 1 1 1 8 8 8 22 22 22 9 9 27 27 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 8 14 22 2 7 2 7 4 6 4 6 28 29 30 28 29 30 3 7 3 7 4 5 4 5 11 18 19 11 18 19 11 18 19 15 20 21 15 20 21 15 20 21 2 5 2 5 2 5 3 6 3 6 3 6 1 14 22 1 14 22 1 14 22 17 27 17 27 17 27 24 25 26 24 25 26 24 25 26 32 33 32 33 -69.4842 54.0545 172.5615 -171.5809 13.0303 -1.7407 -177.1295 177.2612 -4.0263 7.2534 -174.0341 32.5421 -87.1317 152.7175 -156.7131 83.6131 -36.5377 176.3391 -5.8652 -0.4218 177.3739 178.9794 0.2227 -4.2113 177.0321 -177.5497 59.6637 -55.3296 63.5745 -59.2121 -174.2054 -61.7507 175.4627 60.4694 -54.787 -176.8398 68.5055 63.911 -58.1418 -172.7965 -171.9001 66.0471 -48.6076 46.5861 -138.2134 -74.2326 100.9679 167.4466 -17.3529 -47.4644 134.8792 71.9375 -105.7189 -168.3546 13.989 -48.9481 -171.8907 62.6595 73.0212 -49.9214 -175.3713 -171.1205 65.9369 -59.5129 141.7092 -39.5006 -95.627 83.1632 19.4793 -161.7305 -67.9952 51.656 170.9537 54.1958 173.847 -66.8553 179.6516 -60.6972 58.6005 178.3469 -1.434 -0.3649 179.8542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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= 9045 NPrTT= 46158 LenC2= 8446 LenP2D= 28050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.98D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00181 0.00257 0.00313 0.00448 0.00503 0.00783 0.01008 0.01169 0.01380 0.01413 0.01563 0.01684 0.02800 0.02977 0.03006 0.03357 0.03449 0.03963 0.04078 0.04479 0.04784 0.04838 0.04948 0.05443 0.05613 0.05659 0.05901 0.07365 0.07387 0.07637 0.07958 0.08250 0.09426 0.12521 0.12956 0.14299 0.14510 0.15428 0.15803 0.15921 0.15937 0.15991 0.16005 0.16017 0.16182 0.16224 0.16703 0.17502 0.18173 0.20297 0.21315 0.22070 0.22984 0.23315 0.24176 0.24711 0.25034 0.25168 0.26541 0.27525 0.27894 0.28806 0.29557 0.29938 0.31974 0.32070 0.32265 0.32318 0.32428 0.32518 0.33061 0.33145 0.33294 0.33502 0.33707 0.33982 0.34153 0.34181 0.34612 0.35880 0.36273 0.37315 0.39559 0.40595 0.41722 0.42997 0.44287 0.50482 0.60123 0.77014 0.97434 0.99312 RFO step: Lambda=-6.21470727D-09. 1 2 3 0.00109872 0.00000179 0.00000000 0.00000174 0.00000015 0.00000015 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 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 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 2.80665 1.87722 2.39052 2.38057 2.37602 2.66946 2.66982 2.80197 2.64448 2.66105 1.93777 2.93433 3.01324 2.90598 2.89611 2.92254 2.08841 2.08785 2.86082 2.09801 2.08921 2.90300 2.08532 2.09234 2.08500 2.08913 2.56323 2.07552 2.07991 2.08409 2.07648 2.07055 2.07405 1.89319 2.16988 2.05217 2.05390 2.23336 2.04464 2.00421 1.92141 1.91803 1.91701 1.87600 1.83494 1.99383 1.97814 1.87940 1.89350 1.92509 1.90051 1.88482 1.99891 1.88588 1.86423 1.91530 1.92056 1.87436 2.08472 2.12599 2.06754 1.93650 1.93992 1.79590 1.95524 1.91322 1.91654 2.10431 2.14490 2.03251 2.15485 2.11230 2.01601 1.93776 1.92379 1.93404 1.89372 1.88177 1.89132 2.15849 2.03541 2.08910 1.90887 1.92153 1.88456 1.89467 1.93689 1.91744 2.11861 2.12692 2.03764 -1.12102 1.06696 3.11728 -3.00114 0.24501 0.00821 -3.02882 3.08433 -0.04951 0.07510 -3.05874 0.90431 -1.17609 3.01379 -2.36056 1.84222 -0.25108 3.07425 -0.12387 -0.01688 3.06819 3.13553 -0.01360 -0.05554 3.07851 -2.99830 1.15061 -0.88522 1.22184 -0.91243 -2.94826 -0.98581 -3.12009 1.12727 -0.93716 -3.07744 1.19385 1.15160 -0.98868 -3.00057 -3.00090 1.14200 -0.86989 0.72827 -2.52047 -1.36264 1.67180 2.89188 -0.35687 -0.74016 2.45939 1.32654 -1.75709 -2.90431 0.29524 -0.78645 -2.96580 1.18524 1.32221 -0.85714 -2.98929 -2.89558 1.20825 -0.92390 2.18925 -0.97282 -1.96967 1.15144 0.08921 -3.07286 -1.14007 0.95887 3.05241 1.03738 3.13633 -1.05332 -3.11556 -1.01661 1.07692 3.10458 -0.03075 -0.01594 3.13192 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00001 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 0.00007 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00007 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00006 -0.00006 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00007 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0.00050 0.00053 0.00006 0.00003 0.00007 0.00005 2.80667 1.87721 2.39046 2.38050 2.37597 2.66946 2.66989 2.80194 2.64459 2.66104 1.93775 2.93416 3.01338 2.90604 2.89608 2.92257 2.08840 2.08786 2.86084 2.09800 2.08920 2.90295 2.08532 2.09235 2.08501 2.08914 2.56323 2.07551 2.07986 2.08414 2.07648 2.07056 2.07406 1.89321 2.16990 2.05214 2.05387 2.23335 2.04461 2.00423 1.92155 1.91806 1.91694 1.87600 1.83491 1.99376 1.97806 1.87944 1.89359 1.92512 1.90045 1.88480 1.99895 1.88588 1.86428 1.91532 1.92049 1.87431 2.08470 2.12611 2.06743 1.93649 1.93992 1.79583 1.95523 1.91319 1.91664 2.10432 2.14494 2.03245 2.15485 2.11235 2.01596 1.93776 1.92383 1.93407 1.89370 1.88174 1.89131 2.15851 2.03541 2.08908 1.90882 1.92166 1.88450 1.89469 1.93708 1.91722 2.11864 2.12695 2.03758 -1.12135 1.06662 3.11702 -3.00067 0.24557 0.00827 -3.02867 3.08423 -0.04972 0.07540 -3.05854 0.90119 -1.17928 3.01083 -2.36406 1.83866 -0.25442 3.07370 -0.12447 -0.01701 3.06801 3.13567 -0.01337 -0.05582 3.07833 -2.99830 1.15060 -0.88528 1.22172 -0.91256 -2.94844 -0.98582 -3.12011 1.12720 -0.93692 -3.07726 1.19407 1.15197 -0.98837 -3.00022 -3.00063 1.14222 -0.86963 0.72763 -2.52122 -1.36348 1.67085 2.89112 -0.35773 -0.73941 2.46020 1.32740 -1.75617 -2.90350 0.29610 -0.78605 -2.96539 1.18555 1.32263 -0.85671 -2.98896 -2.89520 1.20864 -0.92361 2.18938 -0.97271 -1.96949 1.15160 0.08930 -3.07279 -1.13959 0.95935 3.05291 1.03786 3.13680 -1.05282 -3.11505 -1.01611 1.07745 3.10463 -0.03072 -0.01587 3.13197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.007118 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.755998e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 14 14 14 15 15 16 16 16 17 17 11 31 10 12 13 10 13 16 12 13 23 8 9 10 12 11 18 19 15 20 21 14 22 24 25 26 17 27 28 29 30 32 33 1.4852 0.9934 1.265 1.2597 1.2573 1.4126 1.4128 1.4827 1.3994 1.4082 1.0254 1.5528 1.5945 1.5378 1.5326 1.5465 1.1051 1.1048 1.5139 1.1102 1.1056 1.5362 1.1035 1.1072 1.1033 1.1055 1.3564 1.0983 1.1006 1.1029 1.0988 1.0957 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 10 13 12 12 13 8 8 8 9 9 10 7 7 7 11 11 18 7 7 7 15 15 20 2 2 5 1 1 1 8 8 14 3 3 6 4 4 5 11 11 11 24 24 25 9 9 17 5 5 5 28 28 29 15 15 32 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 31 13 16 16 13 23 23 9 10 12 10 12 12 11 18 19 18 19 19 15 20 21 20 21 21 5 7 7 8 14 22 14 22 22 6 7 7 5 6 6 24 25 26 25 26 26 17 27 27 28 29 30 29 30 30 32 33 33 108.4716 124.3251 117.5808 117.6798 127.9621 117.149 114.8325 110.0885 109.8947 109.8367 107.4867 105.1346 114.238 113.3393 107.6816 108.4894 110.2995 108.891 107.9924 114.5289 108.0529 106.8126 109.7389 110.0399 107.3931 119.4457 121.8104 118.4615 110.953 111.149 102.8975 112.0268 109.6191 109.8098 120.5681 122.8935 116.4544 123.4638 121.0258 115.5089 111.0257 110.2253 110.8121 108.5024 107.8177 108.3649 123.6722 116.6206 119.6969 109.3703 110.0958 107.9776 108.5565 110.9758 109.8611 121.3872 121.8637 116.7482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 13 13 16 16 10 10 16 16 10 10 10 13 13 13 13 13 23 23 12 12 23 23 9 9 9 10 10 10 12 12 12 8 8 8 10 10 10 12 12 12 8 8 9 9 12 12 8 8 9 9 10 10 7 7 7 18 18 18 19 19 19 7 7 20 20 21 21 1 1 1 8 8 8 22 22 22 9 9 27 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 8 14 22 2 7 2 7 4 6 4 6 28 29 30 28 29 30 3 7 3 7 4 5 4 5 11 18 19 11 18 19 11 18 19 15 20 21 15 20 21 15 20 21 2 5 2 5 2 5 3 6 3 6 3 6 1 14 22 1 14 22 1 14 22 17 27 17 27 17 27 24 25 26 24 25 26 24 25 26 32 33 32 -64.2295 61.1321 178.6071 -171.9528 14.0379 0.4704 -173.5389 176.7193 -2.8368 4.303 -175.2531 51.813 -67.3851 172.6775 -135.2503 105.5516 -14.3857 176.1414 -7.0974 -0.9671 175.7942 179.6529 -0.7793 -3.1822 176.3856 -171.7899 65.9252 -50.7191 70.0064 -52.2784 -168.9228 -56.483 -178.7678 64.5878 -53.6954 -176.3244 68.4028 65.9816 -56.6474 -171.9202 -171.939 65.432 -49.8408 41.7269 -144.4126 -78.0736 95.787 165.6925 -20.447 -42.4083 140.9129 76.005 -100.6738 -166.4049 16.9162 -45.0603 -169.9279 67.9091 75.7571 -49.1105 -171.2735 -165.9047 69.2277 -52.9353 125.4347 -55.7387 -112.8539 65.9728 5.1114 -176.0619 -65.3214 54.9395 174.89 59.4377 179.6985 -60.351 -178.5082 -58.2473 61.7032 177.8791 -1.7617 -0.9134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.12869999999987 AuxInfo=1/0/N:17,14,16,15,9,8,11,12,10,13,7,6,5,1,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCC3CC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s15;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.752228 0.000000 4.135424 4.785608 0.000000 4.674534 4.595273 4.550674 0.000000 3.151843 2.277216 4.095176 2.323120 0.000000 3.773516 4.074403 2.258879 2.292479 2.413091 0.000000 2.856266 2.422815 2.431019 4.188156 2.537211 2.522482 0.000000 2.430314 2.879309 2.899551 5.403323 3.697284 3.663595 1.541600 0.000000 4.330599 3.099238 3.043510 4.994574 3.420333 3.411210 1.551287 2.555240 0.000000 2.531344 1.214272 3.730587 3.633101 1.424218 2.865617 1.538102 2.492039 2.504590 0.000000 1.435902 3.389000 3.376178 5.358422 3.916504 3.844670 2.566686 1.541073 3.939144 3.023004 0.000000 3.393591 3.724431 1.210976 3.615051 2.888930 1.416138 1.534920 2.488603 2.461942 2.596144 3.000752 0.000000 3.736114 3.597186 3.598466 1.211435 1.421375 1.426494 2.978850 4.211391 3.871418 2.525052 4.296371 2.536793 0.000000 2.433937 4.392309 4.603634 6.827580 5.326101 5.348413 3.910477 2.535189 5.088421 4.334148 1.521998 4.436313 5.795152 0.000000 4.806778 3.036301 4.407388 6.115117 4.191661 4.778163 2.558080 3.012944 1.501133 3.038863 4.473719 3.836796 4.999943 5.325699 0.000000 3.883752 2.727929 5.577623 2.774495 1.491607 3.762320 3.904102 4.903012 4.665843 2.499802 4.965294 4.375313 2.472953 6.223395 5.143117 0.000000 5.969750 4.297712 5.192573 7.346408 5.506275 5.898218 3.726080 3.939265 2.489588 4.364938 5.454537 4.856825 6.244498 6.102910 1.330762 6.442891 0.000000 2.806304 2.612161 3.938353 6.081648 4.089167 4.559832 2.172520 1.111185 2.783162 2.705870 2.190837 3.455079 4.890316 2.718434 2.642170 5.085856 3.479795 0.000000 3.382488 3.914787 2.660015 6.089746 4.598460 4.084128 2.179793 1.110605 2.757386 3.461927 2.180426 2.722489 4.909262 2.831711 3.268687 5.899367 3.888098 1.769807 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186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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 1.13227 0.85955 0.94016 0.90130 1.16819 1.29699 1.00433 0.40928 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AuxInfo=1/0/N:17,14,16,15,9,8,11,12,10,13,7,6,5,1,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCC3CC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s15;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.002050 0.000000 3.986443 4.836735 0.000000 4.837938 4.661292 4.629187 0.000000 3.363145 2.313587 4.138485 2.352857 0.000000 3.753313 4.078165 2.310487 2.321415 2.385894 0.000000 2.900715 2.452707 2.456147 4.218940 2.535891 2.493567 0.000000 2.498086 2.900655 2.915173 5.519557 3.758679 3.707005 1.552778 0.000000 4.449642 3.161513 3.103769 4.958421 3.387166 3.357070 1.594539 2.579637 0.000000 2.717660 1.265007 3.752278 3.651035 1.412619 2.818370 1.537776 2.530020 2.526046 0.000000 1.485216 3.512075 3.289044 5.603186 4.110236 3.939626 2.589533 1.546539 3.978642 3.151617 0.000000 3.317137 3.748318 1.259745 3.642099 2.882587 1.399399 1.532557 2.524861 2.483411 2.578467 3.007659 0.000000 3.857175 3.624311 3.641229 1.257334 1.412808 1.408165 2.963897 4.277214 3.804441 2.498457 4.480756 2.523018 0.000000 2.492419 4.467400 4.574854 7.088462 5.502776 5.471072 3.943927 2.556118 5.134846 4.440403 1.536201 4.484663 5.986009 0.000000 5.024102 3.127138 4.468580 6.104500 4.188171 4.747790 2.615089 3.040184 1.513880 3.100554 4.543171 3.873136 4.962204 5.382475 0.000000 4.181811 2.729318 5.616101 2.808729 1.482741 3.741480 3.886638 4.956667 4.594393 2.476604 5.201750 4.362853 2.478057 6.444060 5.090927 0.000000 6.038194 4.352560 5.179464 7.385510 5.533129 5.873262 3.721555 3.787879 2.531534 4.408560 5.315541 4.854436 6.238841 5.903700 1.356401 6.440892 0.000000 2.889207 2.541699 3.969144 6.112156 4.062265 4.544240 2.162143 1.105139 2.828337 2.674507 2.190665 3.467412 4.874575 2.729524 2.708659 5.034853 3.378616 0.000000 3.429282 3.905937 2.712098 6.199801 4.635632 4.143982 2.172537 1.104842 2.712970 3.471357 2.172301 2.784191 4.966658 2.866555 3.195099 5.922743 3.599963 1.787826 0.000000 5.012513 3.460016 3.496471 4.405641 3.123975 3.162863 2.207338 3.524719 1.110217 2.706709 4.782730 2.733844 3.405578 6.060862 2.158633 4.233627 3.202620 3.796737 3.750533 0.000000 4.964597 4.169480 2.723097 5.534985 4.264859 3.639870 2.187375 2.846319 1.105561 3.462964 4.217117 2.577957 4.413050 5.295825 2.158971 5.573219 2.648070 3.285367 2.540798 1.785681 0.000000 2.038439 4.316352 2.699287 5.448074 4.391156 3.613842 2.900113 2.180723 4.284606 3.680167 1.103504 2.725244 4.408099 2.174085 5.127231 5.605327 5.879492 3.094627 2.457227 5.004418 4.325713 0.000000 4.485614 5.097152 2.513927 2.491821 3.293834 1.025423 3.422720 4.524508 4.174233 3.840636 4.621437 2.078314 2.060887 6.115738 5.630581 4.530272 6.681476 5.443931 4.821649 3.920340 4.266799 4.084709 0.000000 2.808719 4.174792 5.321149 7.469800 5.630437 6.019989 4.205046 2.816776 5.270364 4.461422 2.192344 5.057156 6.349005 1.107218 5.221702 6.399197 5.703024 2.535682 3.270489 6.208736 5.575365 3.100881 6.777454 0.000000 2.713417 5.171873 5.153057 7.390485 6.008717 5.919781 4.755159 3.511979 6.075306 5.117090 2.179265 5.094526 6.395240 1.103336 6.415900 6.863557 6.993328 3.759614 3.852624 6.936454 6.242868 2.503983 6.468151 1.794057 0.000000 3.451605 5.194644 4.591570 7.757040 6.222405 5.913358 4.310457 2.820039 5.282623 5.098572 2.188358 4.765031 6.616188 1.105519 5.504013 7.282563 5.797761 3.044980 2.689739 6.290202 5.230198 2.536193 6.490962 1.788071 1.791127 0.000000 4.928571 2.497117 5.141012 6.029700 3.913685 5.024011 2.929655 3.377335 2.233427 2.845829 4.727929 4.339014 4.941202 5.529272 1.098315 4.534200 2.126548 2.816670 3.823479 2.624797 3.124934 5.457727 5.984842 5.201143 6.513902 5.828235 0.000000 4.781635 2.600540 6.134542 3.684181 2.119550 4.440680 4.135604 5.188427 4.529380 2.701397 5.670601 4.879420 3.280107 6.828111 4.734440 1.100642 6.038866 5.067825 6.130930 4.128439 5.588503 6.207010 5.292752 6.638910 7.360903 7.624131 4.018612 0.000000 3.814913 2.811259 6.032666 3.425074 2.130381 4.284390 4.286341 5.072833 5.232480 2.823457 5.044452 4.817004 3.110140 6.134475 5.638846 1.102855 6.965370 5.086879 6.121664 5.057258 6.204288 5.518149 5.061923 6.027905 6.423361 7.076733 5.017634 1.788936 0.000000 4.975086 3.799685 6.030101 2.310046 2.100398 3.903084 4.627439 5.821823 5.265271 3.374361 6.016058 4.812957 2.503155 7.328940 5.908545 1.098825 7.257007 6.013703 6.731867 4.730925 6.173828 6.272669 4.500086 7.373401 7.686597 8.156888 5.424694 1.812376 1.801980 0.000000 0.993383 2.494391 4.719665 5.233751 3.439911 4.374108 3.161341 2.706846 4.568153 2.648460 2.031645 3.939031 4.253804 2.679419 4.860110 4.002889 5.873972 2.701401 3.738774 5.141451 5.226139 2.873742 5.207966 2.581562 2.991132 3.705489 4.574253 4.436548 3.520434 4.924000 0.000000 6.695755 4.799781 6.233365 8.232503 6.257334 6.852160 4.622721 4.557235 3.531361 5.103127 6.025927 5.864010 7.101220 6.436739 2.142064 6.997886 1.095690 3.932546 4.434801 4.127639 3.741565 6.702074 7.699638 6.067463 7.529647 6.335823 2.471292 6.466509 7.465301 7.860471 6.394682 0.000000 6.450590 5.157227 4.961833 7.742177 6.093783 6.013463 4.032650 4.032192 2.794634 5.013421 5.538285 4.899057 6.596978 6.106947 2.148534 7.152619 1.097542 3.849588 3.548464 3.490473 2.449031 5.938410 6.705425 6.059524 7.192022 5.825552 3.115713 6.854561 7.710218 7.908834 6.430258 1.867516 0.000000 0.5401996 0.4034844 0.3545959 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= 199 199 199 199 199 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 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= 9045 NPrTT= 46158 LenC2= 8424 LenP2D= 27928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.87D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -837.653547452805 -837.324848598782 0.328698854023 -837.993421207621 -0.668572608839 -838.117985209277 -0.124564001655 -838.129779230886 -0.011794021609 -838.133389336889 -0.003610106003 -838.133519676967 -0.000130340079 -838.133542565601 -0.000022888634 -838.133546213167 -0.000003647565 -838.133677728117 -0.000131514951 -838.133677908986 -0.000000180868 -838.133678035903 -0.000000126917 -838.133678260534 -0.000000224631 -838.133678291204 -0.000000030671 -838.133678292190 -0.000000000986 -838.133678292304 -0.000000000114 -838.133678292350 -0.000000000045 -838.133678292320 0.000000000029 -838.133678292 18 8.349628708602e+02 -4.620783921006e+03 1.616738203841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.46521381e-01 3.90302358e-01 -3.44957018e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021549014 -0.013322782 -0.016275338 -0.030193483 0.028635373 -0.058276294 -0.040489068 -0.013599941 0.058870790 0.062722116 -0.020833897 -0.004276210 0.004437856 -0.001207547 0.001066056 -0.003633058 0.005524887 -0.013571360 0.004414100 -0.009719255 -0.000453367 -0.014209914 0.003573490 0.006637868 0.003482973 0.008155970 0.013943833 0.037157186 -0.025892767 0.051203066 -0.005564685 0.001026487 0.011688059 0.046001403 0.006417958 -0.048146704 -0.059534811 0.020309543 0.009447944 -0.005340621 -0.009690719 0.003229730 0.010280674 -0.013176635 -0.008549108 0.001700926 0.004034518 -0.000465052 -0.015394091 0.017899066 0.001974763 0.003227947 -0.002968116 0.000018228 0.003663792 -0.000741030 -0.000765216 0.000725020 -0.002832744 -0.001260963 0.000891445 -0.000882597 -0.005119996 -0.008249241 0.005798499 -0.000915575 -0.003076238 0.004419413 -0.006075325 -0.000496689 0.006894316 -0.004333497 0.001634057 -0.003644952 -0.000362639 -0.003352837 0.000710620 0.004810644 -0.001487809 0.003401167 -0.001466551 -0.001691473 -0.002599250 0.004065781 -0.000781077 -0.000719338 0.000774325 -0.003629546 -0.001689746 0.002667033 -0.002407161 0.004142460 -0.003493276 -0.003214945 0.005293346 -0.009917394 0.000858240 -0.002715798 0.013325744 0.062722116 0.017927544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.151785693291 -838.151810127969 -0.000024434678 -838.151809889357 0.000000238612 -838.151810168420 -0.000000279063 -838.151810173096 -0.000000004676 -838.151810174599 -0.000000001503 -838.151810174691 -0.000000000092 -838.151810174720 -0.000000000029 -838.151810174706 0.000000000014 -838.151810175 9 8.342500964026e+02 -4.593395181641e+03 1.603387554717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 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 -18.772936 -18.772668 -18.769478 -18.765971 -14.077793 -14.071436 -10.067177 -10.039614 -10.037333 -9.962411 -9.958470 -9.939558 -9.932147 -9.917564 -9.911443 -9.904686 -9.894436 -1.011735 -0.984144 -0.981160 -0.931480 -0.896934 -0.867320 -0.778267 -0.718022 -0.698482 -0.673876 -0.639811 -0.632032 -0.613222 -0.581040 -0.555200 -0.533048 -0.520748 -0.494437 -0.463532 -0.446707 -0.436583 -0.428481 -0.425580 -0.411764 -0.405497 -0.402312 -0.393064 -0.389168 -0.381323 -0.374496 -0.371488 -0.363715 -0.358941 -0.346585 -0.339249 -0.335101 -0.320547 -0.313997 -0.312759 -0.282894 -0.265493 -0.262743 -0.254371 -0.248154 -0.238511 -0.229319 -0.223946 -0.095124 -0.060314 -0.037147 -0.004004 0.038023 0.049530 0.072689 0.080783 0.086193 0.091086 0.098980 0.109738 0.116437 0.118397 0.126363 0.127973 0.132860 0.137699 0.143612 0.151798 0.157140 0.161494 0.166652 0.167636 0.176677 0.181077 0.185044 0.192346 0.210092 0.214777 0.221333 0.223503 0.235904 0.241972 0.251830 0.258407 0.274876 0.277134 0.286686 0.292261 0.292608 0.301346 0.309533 0.315531 0.325646 0.339083 0.345740 0.350224 0.360641 0.372540 0.377382 0.392818 0.396341 0.409016 0.417962 0.427555 0.441690 0.453885 0.458145 0.471740 0.476511 0.498798 0.510774 0.514990 0.529089 0.542775 0.551119 0.558055 0.571769 0.583111 0.602715 0.630265 0.657714 0.661618 0.696707 0.718339 0.730308 0.746769 0.765681 0.790397 0.795914 0.807851 0.829647 0.835076 0.855898 0.864115 0.878436 0.882037 0.889804 0.910593 0.924320 0.929566 0.952843 0.989429 1.000585 1.013394 1.015617 1.052411 1.066585 1.070635 1.082986 1.100739 1.108580 1.127783 1.129809 1.154948 1.169145 1.177464 1.187923 1.195108 1.265191 1.293227 1.301012 1.383645 1.432040 1.446866 1.529213 1.639303 1.702386 1.743771 1.804745 22.321174 22.382087 22.460485 22.497844 22.526821 22.543646 22.622296 22.643630 22.647587 22.677767 22.690624 31.450797 31.496228 41.500710 41.513634 41.552519 41.582929 29.117352 29.116755 29.116498 29.118357 22.044249 22.042772 15.958852 15.955595 15.956161 15.956245 15.960441 15.957087 15.956527 15.956284 15.955734 15.956615 15.956043 2.270547 2.539261 2.558674 2.523839 2.363840 2.191419 1.511911 1.541668 1.550196 1.643340 1.723778 1.542858 1.767264 1.656830 1.465133 1.385670 1.457374 1.428121 1.168239 1.471013 1.443919 1.245437 1.298465 1.341659 2.496738 1.460021 1.829784 1.803234 1.353853 1.670975 1.221915 1.435000 1.469401 1.496653 1.359098 1.433338 1.301991 1.350880 1.501604 1.932992 2.154148 2.362665 2.100400 2.206299 1.245635 2.292996 2.473404 2.225575 2.216646 1.380896 2.311597 1.559811 1.485980 1.678877 1.243656 1.745367 1.268704 1.355715 1.461682 1.699268 1.401141 1.273196 1.384250 1.513461 1.486627 1.473418 1.801107 1.497064 1.308021 1.180615 1.329697 1.722390 1.236746 1.540513 1.674650 1.407447 1.394919 1.711155 1.386369 1.663251 1.613291 1.522467 1.491840 1.778478 1.757796 1.629552 1.833795 1.679807 1.665814 1.596487 1.809905 1.538119 1.820366 1.571655 1.908346 1.682563 2.042850 2.128847 1.957534 1.686815 1.995028 2.506747 3.416810 2.148945 2.697213 2.435423 2.317663 2.533585 2.627899 2.179112 2.427146 2.315794 1.952797 2.169751 1.805197 2.636296 2.200164 2.252770 2.230347 2.387353 2.502131 2.410770 2.466312 2.652413 2.678952 2.642990 2.572577 2.835170 2.783919 2.584499 2.865028 2.898262 2.858956 2.961757 2.964600 2.710837 2.836196 2.821823 2.789612 2.842961 2.907553 2.896450 2.926096 3.035144 2.800733 2.632149 2.621396 2.696081 2.635173 2.790478 2.791405 2.762046 2.926039 2.689539 2.806441 2.698129 2.722861 2.768173 2.910850 3.059119 3.143754 3.850280 3.168154 3.850940 5.118220 4.947772 5.219152 5.293854 57.398104 57.401388 57.397950 57.401039 57.409672 57.393341 57.400355 57.401809 57.388218 57.385353 57.395836 80.074036 80.073577 105.849121 105.845562 105.840812 105.839137 8.342500964026D+02 PT5486.800S 2017-11-20T20:38:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.431183 -0.231279 -0.183868 -0.203069 -0.210946 -0.402866 0.133429 -0.511906 -0.551961 0.223850 -0.048580 0.122592 0.190196 -0.749953 -0.022048 -0.607019 -0.633563 0.247150 0.242742 0.230976 0.254838 0.242468 0.356423 0.215284 0.244171 0.229177 0.281777 0.257679 0.252659 0.258473 0.355444 0.223591 0.225321 0.00000 -14.07144 -10.06718 -10.03961 -10.03733 -9.96241 -9.95847 -9.93956 -9.93215 -9.91756 -9.91144 -9.90469 -9.89444 -1.01174 -0.98414 -0.98116 -0.93148 -0.89693 -0.86732 -0.77827 -0.71802 -0.69848 -0.67388 -0.63981 -0.63203 -0.61322 -0.58104 -0.55520 -0.53305 -0.52075 -0.49444 -0.46353 -0.44671 -0.43658 -0.42848 -0.42558 -0.41176 -0.40550 -0.40231 -0.39306 -0.38917 -0.38132 -0.37450 -0.37149 -0.36372 -0.35894 -0.34658 -0.33925 -0.33510 -0.32055 -0.31400 -0.31276 -0.28289 -0.26549 -0.26274 -0.25437 -0.24815 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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 1.13236 0.85946 0.94580 0.91928 1.16213 1.26211 1.00845 0.42674 0.48668 0.24288 1.13251 0.85915 0.96999 0.87347 1.25696 1.02645 1.09707 0.40969 0.36711 0.26061 1.13253 0.85913 0.97521 0.86081 1.23273 1.06992 1.07112 0.39238 0.36803 0.25917 1.13254 0.85916 0.97650 0.85395 1.02845 1.07133 1.27649 0.22762 0.37699 0.43421 1.15922 0.83095 0.82631 0.71842 0.98266 1.11620 0.98414 0.06160 0.37432 0.13175 1.15917 0.83103 0.83239 0.72175 0.99445 1.12115 1.01183 0.07549 0.40926 0.21156 1.17433 0.81381 0.72344 0.58261 0.89223 0.86314 0.84410 0.02877 0.02031 -0.06654 1.17428 0.81412 0.72267 0.68419 0.84571 0.88107 0.94441 0.11249 0.07807 0.23185 1.17431 0.81405 0.72461 0.70321 0.92929 0.82054 0.90746 0.22957 0.07467 0.16320 1.17458 0.81385 0.78865 0.30720 0.83529 0.72929 0.89680 0.04309 0.16470 0.04949 1.17447 0.81408 0.74235 0.54556 0.80662 0.89593 0.83114 0.03111 0.10530 0.11524 1.17455 0.81387 0.79076 0.26600 0.83215 0.77178 0.87021 0.08411 0.15107 0.10105 1.17446 0.81442 0.79561 0.12900 0.86690 0.79466 0.84106 0.06351 0.15486 0.17419 1.17424 0.81431 0.72518 0.69957 0.87566 0.92749 0.91261 0.14778 0.22548 0.21994 1.17447 0.81409 0.76182 0.44961 0.84222 0.81316 0.91962 0.06699 0.10386 0.07716 1.17424 0.81436 0.73648 0.70213 0.91876 0.96834 0.80552 0.17161 0.21167 0.09344 1.17446 0.81425 0.75516 0.60327 0.84728 0.83951 0.91903 0.18759 0.22583 0.22918 0.50844 0.24217 0.50880 0.25544 0.50983 0.26385 0.50944 0.23512 0.51843 0.23144 0.48043 0.15521 0.50910 0.28151 0.50834 0.24977 0.50802 0.27120 0.51230 0.22449 0.50838 0.24005 0.50824 0.23718 0.50467 0.22773 0.48382 0.16527 0.51247 0.26558 0.51271 0.26745 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.445898 -0.253008 -0.221026 -0.237227 -0.185567 -0.368092 0.123794 -0.488847 -0.540920 0.197064 -0.061809 0.144453 0.191340 -0.722242 -0.023016 -0.596546 -0.595566 0.249385 0.235757 0.226316 0.255448 0.250129 0.364360 0.209393 0.241888 0.220780 0.263211 0.251571 0.254587 0.267596 0.350913 0.221947 0.219834 0.00000 -6.42090965e-01 6.93730640e-01 -2.81762537e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6320 1.7633 -0.7162 2.5071 -102.8647 -103.3210 -103.2488 3.4725 -0.5298 2.1923 0.2801 -0.1761 -0.1040 3.4725 -0.5298 2.1923 -45.1312 9.0396 -23.9018 -6.7512 13.4186 -11.0581 27.9147 -0.5357 3.9667 -10.5705 -2536.8655 -1669.7511 -1082.3767 158.8154 3.8630 45.9345 -98.2190 72.5011 -1.4269 -616.3732 -489.6234 -432.7285 -19.4952 25.6504 2.3611 0 -838.1518102 3.857E-9 7.517E-6 0.2082538,-0.1309328,-0.077321,2.5816888,-0.3938736,1.629934 C01 [X(C11H16N2O4)] -0.642091 0.6937306 -0.2817625 @ 0.000001398 0.000003758 0.000002672 0.000002144 -0.000005515 -0.000002425 -0.000003470 -0.000005285 -0.000003219 0.000010429 -0.000003318 0.000002683 0.000007426 0.000000101 0.000005938 0.000017573 0.000009389 -0.000006366 -0.000019834 -0.000027792 -0.000005540 0.000014217 0.000017159 0.000005667 0.000008070 0.000013605 0.000008289 -0.000004767 0.000018398 -0.000008321 0.000006958 -0.000012957 -0.000007183 -0.000021200 0.000004598 0.000012917 -0.000008138 -0.000015171 0.000012990 0.000001647 0.000004801 0.000000842 0.000003848 -0.000004635 -0.000001517 -0.000003925 0.000009002 0.000006580 -0.000000878 0.000003109 -0.000008191 0.000000426 -0.000000684 -0.000001304 -0.000004095 -0.000001373 -0.000003475 -0.000000810 -0.000002233 0.000000297 -0.000002053 0.000003885 -0.000003069 -0.000002889 0.000004553 -0.000001873 -0.000007181 0.000001383 0.000001887 0.000000219 0.000003006 -0.000006791 -0.000001488 -0.000002703 -0.000002078 -0.000003589 0.000001762 -0.000002780 0.000002383 0.000002113 -0.000003462 -0.000000265 -0.000009964 0.000004751 0.000009652 -0.000006888 0.000002339 0.000002953 -0.000003635 0.000004836 -0.000000018 -0.000004530 -0.000000013 -0.000002125 0.000004533 -0.000007228 -0.000002618 0.000001526 0.000002147 224.12869999999987 AuxInfo=1/0/N:17,14,16,15,9,8,11,12,10,13,7,6,5,1,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCC3CC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s15;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000210683 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:17,14,16,15,9,8,11,12,10,13,7,6,5,1,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCC3CC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s15;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24616.inp" -scrdir="/scratch/" chk=000210683-Freq.chk nprocshared=4 mem=3GB #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 000210683 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000251 0.000062 0.087661 0.022884 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.155239e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1317.6057324850 202 472 202 64 64 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 0 224.12869999999987 AuxInfo=1/0/N:17,14,16,15,9,8,11,12,10,13,7,6,5,1,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCC3CC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s15;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.002050 0.000000 3.986443 4.836735 0.000000 4.837938 4.661291 4.629187 0.000000 3.363145 2.313586 4.138486 2.352857 0.000000 3.753313 4.078164 2.310486 2.321416 2.385894 0.000000 2.900715 2.452706 2.456147 4.218940 2.535891 2.493567 0.000000 2.498086 2.900655 2.915173 5.519557 3.758680 3.707005 1.552778 0.000000 4.449641 3.161513 3.103770 4.958421 3.387166 3.357070 1.594539 2.579636 0.000000 2.717660 1.265006 3.752279 3.651035 1.412620 2.818370 1.537777 2.530020 2.526046 0.000000 1.485215 3.512074 3.289044 5.603186 4.110236 3.939626 2.589533 1.546540 3.978642 3.151617 0.000000 3.317136 3.748317 1.259746 3.642099 2.882587 1.399399 1.532556 2.524860 2.483411 2.578467 3.007659 0.000000 3.857174 3.624310 3.641228 1.257335 1.412808 1.408165 2.963896 4.277214 3.804441 2.498457 4.480756 2.523017 0.000000 2.492419 4.467400 4.574855 7.088462 5.502776 5.471072 3.943928 2.556119 5.134846 4.440403 1.536201 4.484662 5.986009 0.000000 5.024102 3.127139 4.468580 6.104500 4.188171 4.747790 2.615089 3.040183 1.513880 3.100554 4.543171 3.873136 4.962203 5.382476 0.000000 4.181811 2.729318 5.616102 2.808729 1.482741 3.741481 3.886638 4.956668 4.594393 2.476604 5.201750 4.362853 2.478058 6.444061 5.090927 0.000000 6.038193 4.352560 5.179464 7.385510 5.533130 5.873261 3.721555 3.787878 2.531534 4.408560 5.315541 4.854436 6.238841 5.903700 1.356401 6.440892 0.000000 2.889207 2.541699 3.969145 6.112157 4.062266 4.544241 2.162144 1.105140 2.828337 2.674507 2.190665 3.467412 4.874575 2.729524 2.708659 5.034853 3.378615 0.000000 3.429281 3.905936 2.712099 6.199801 4.635632 4.143981 2.172537 1.104842 2.712970 3.471357 2.172302 2.784191 4.966658 2.866555 3.195099 5.922743 3.599962 1.787826 0.000000 5.012513 3.460016 3.496472 4.405641 3.123976 3.162863 2.207338 3.524719 1.110218 2.706710 4.782730 2.733844 3.405578 6.060863 2.158633 4.233627 3.202620 3.796738 3.750533 0.000000 4.964596 4.169480 2.723098 5.534985 4.264859 3.639870 2.187375 2.846319 1.105561 3.462965 4.217116 2.577957 4.413050 5.295825 2.158971 5.573219 2.648070 3.285368 2.540798 1.785682 0.000000 2.038440 4.316352 2.699287 5.448075 4.391157 3.613842 2.900113 2.180723 4.284605 3.680167 1.103505 2.725244 4.408099 2.174085 5.127231 5.605328 5.879492 3.094628 2.457227 5.004418 4.325712 0.000000 4.485614 5.097151 2.513927 2.491820 3.293834 1.025423 3.422720 4.524509 4.174233 3.840636 4.621437 2.078314 2.060887 6.115738 5.630581 4.530272 6.681476 5.443931 4.821649 3.920341 4.266799 4.084709 0.000000 2.808719 4.174792 5.321150 7.469801 5.630438 6.019990 4.205047 2.816777 5.270364 4.461423 2.192344 5.057156 6.349005 1.107219 5.221703 6.399198 5.703024 2.535683 3.270490 6.208736 5.575365 3.100882 6.777454 0.000000 2.713417 5.171873 5.153057 7.390485 6.008717 5.919781 4.755159 3.511980 6.075306 5.117090 2.179265 5.094526 6.395240 1.103336 6.415901 6.863557 6.993328 3.759615 3.852625 6.936454 6.242868 2.503983 6.468151 1.794057 0.000000 3.451605 5.194644 4.591570 7.757041 6.222405 5.913358 4.310457 2.820039 5.282623 5.098572 2.188358 4.765030 6.616187 1.105518 5.504013 7.282563 5.797761 3.044980 2.689739 6.290203 5.230198 2.536193 6.490962 1.788070 1.791127 0.000000 4.928571 2.497117 5.141012 6.029700 3.913685 5.024011 2.929655 3.377334 2.233426 2.845828 4.727928 4.339013 4.941202 5.529272 1.098315 4.534200 2.126548 2.816670 3.823479 2.624797 3.124933 5.457727 5.984842 5.201143 6.513902 5.828235 0.000000 4.781635 2.600540 6.134543 3.684181 2.119550 4.440680 4.135604 5.188427 4.529380 2.701397 5.670601 4.879419 3.280107 6.828111 4.734440 1.100642 6.038866 5.067826 6.130930 4.128439 5.588503 6.207011 5.292752 6.638910 7.360903 7.624131 4.018613 0.000000 3.814914 2.811258 6.032666 3.425074 2.130380 4.284391 4.286340 5.072833 5.232479 2.823457 5.044452 4.817004 3.110140 6.134476 5.638846 1.102854 6.965369 5.086879 6.121664 5.057258 6.204288 5.518150 5.061922 6.027906 6.423361 7.076733 5.017634 1.788935 0.000000 4.975086 3.799685 6.030101 2.310047 2.100397 3.903084 4.627439 5.821823 5.265271 3.374360 6.016057 4.812956 2.503155 7.328940 5.908545 1.098825 7.257007 6.013704 6.731866 4.730925 6.173828 6.272669 4.500086 7.373401 7.686596 8.156888 5.424694 1.812375 1.801979 0.000000 0.993383 2.494390 4.719666 5.233751 3.439911 4.374108 3.161341 2.706846 4.568153 2.648460 2.031645 3.939030 4.253803 2.679420 4.860110 4.002889 5.873972 2.701401 3.738774 5.141451 5.226139 2.873742 5.207966 2.581563 2.991133 3.705489 4.574253 4.436548 3.520434 4.924000 0.000000 6.695754 4.799781 6.233366 8.232503 6.257334 6.852160 4.622720 4.557235 3.531361 5.103127 6.025927 5.864009 7.101219 6.436739 2.142064 6.997886 1.095690 3.932545 4.434801 4.127639 3.741565 6.702074 7.699638 6.067463 7.529647 6.335823 2.471292 6.466509 7.465301 7.860471 6.394681 0.000000 6.450590 5.157227 4.961834 7.742177 6.093784 6.013463 4.032651 4.032192 2.794634 5.013421 5.538286 4.899057 6.596978 6.106948 2.148534 7.152619 1.097542 3.849588 3.548464 3.490473 2.449031 5.938410 6.705425 6.059525 7.192022 5.825552 3.115713 6.854561 7.710218 7.908833 6.430258 1.867515 0.000000 C11H16N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:17,14,16,15,9,8,11,12,10,13,7,6,5,1,3,2,4/CRV:1.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33OO1O1O1NNCCCC3CC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s5s7;s1s8;s3s6s7;s4s5s6;s11;s9;s5;s15;s8;s8;s9;s9;s11;s6;s14;s14;s14;s15;s16;s16;s16;s1;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5401996 0.4034844 0.3545959 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= 9045 NPrTT= 46158 LenC2= 8424 LenP2D= 27928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.87D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -837.660783637603 -837.159655554905 0.501128082699 -837.840754413618 -0.681098858714 -838.143258519325 -0.302504105707 -838.147832103211 -0.004573583886 -838.151403340496 -0.003571237285 -838.151525577530 -0.000122237035 -838.151605510886 -0.000079933356 -838.151619645665 -0.000014134779 -838.151742325848 -0.000122680183 -838.151741936345 0.000000389504 -838.151742872789 -0.000000936444 -838.151742922833 -0.000000050044 -838.151742980519 -0.000000057686 -838.151742984559 -0.000000004040 -838.151742984856 -0.000000000297 -838.151742984826 0.000000000030 -838.151742984868 -0.000000000041 -838.151742985 18 8.342503035525e+02 -4.593395609132e+03 1.603387830110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389118. 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= 20503 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= 8.83D-15 1.00D-09 XBig12= 3.14D+02 7.68D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 1.64D+02 2.35D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 4.05D-01 5.95D-02. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 2.86D-04 1.79D-03. 66 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 4.67D-08 2.57D-05. 7 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 2.94D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 8.95D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.585 -10.389 122.331 -1.928 -6.621 133.739 337.379 -24.809 181.387 -3.365 -22.662 263.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2384.900S 2017-11-20T20:50:10.000+01:00 -18.77293 -18.77267 -18.76948 -18.76597 -14.07779 -14.07142 -10.06717 -10.03961 -10.03733 -9.96240 -9.95847 -9.93956 -9.93215 -9.91756 -9.91144 -9.90468 -9.89443 -1.01173 -0.98414 -0.98116 -0.93148 -0.89693 -0.86732 -0.77826 -0.71802 -0.69848 -0.67387 -0.63981 -0.63203 -0.61322 -0.58104 -0.55520 -0.53305 -0.52075 -0.49444 -0.46353 -0.44670 -0.43658 -0.42848 -0.42558 -0.41176 -0.40549 -0.40231 -0.39306 -0.38917 -0.38132 -0.37449 -0.37149 -0.36371 -0.35894 -0.34658 -0.33925 -0.33510 -0.32054 -0.31399 -0.31276 -0.28289 -0.26549 -0.26274 -0.25437 -0.24816 -0.23851 -0.22932 -0.22395 -0.09512 -0.06031 -0.03714 -0.00400 0.03803 0.04953 0.07269 0.08078 0.08620 0.09110 0.09898 0.10974 0.11643 0.11840 0.12637 0.12797 0.13286 0.13768 0.14360 0.15180 0.15714 0.16150 0.16666 0.16763 0.17669 0.18108 0.18505 0.19235 0.21008 0.21479 0.22134 0.22350 0.23593 0.24198 0.25185 0.25841 0.27487 0.27717 0.28668 0.29228 0.29261 0.30137 0.30954 0.31555 0.32566 0.33911 0.34575 0.35023 0.36066 0.37253 0.37738 0.39285 0.39634 0.40905 0.41796 0.42756 0.44170 0.45390 0.45815 0.47176 0.47651 0.49881 0.51083 0.51497 0.52910 0.54275 0.55114 0.55807 0.57176 0.58311 0.60268 0.63022 0.65771 0.66159 0.69672 0.71837 0.73032 0.74680 0.76568 0.79040 0.79592 0.80786 0.82963 0.83508 0.85591 0.86411 0.87845 0.88204 0.88983 0.91060 0.92433 0.92957 0.95285 0.98944 1.00057 1.01344 1.01561 1.05241 1.06659 1.07062 1.08300 1.10074 1.10859 1.12778 1.12983 1.15494 1.16914 1.17747 1.18793 1.19512 1.26519 1.29324 1.30102 1.38365 1.43208 1.44688 1.52922 1.63930 1.70239 1.74376 1.80476 22.32118 22.38209 22.46049 22.49785 22.52683 22.54365 22.62230 22.64363 22.64759 22.67777 22.69063 31.45081 31.49623 41.50070 41.51364 41.55252 41.58293 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.445939 -0.253116 -0.220994 -0.237268 -0.185635 -0.368116 0.123369 -0.488517 -0.540832 0.197356 -0.061655 0.144453 0.191345 -0.722311 -0.022929 -0.596499 -0.595515 0.249244 0.235732 0.226320 0.255458 0.250112 0.364342 0.209395 0.241897 0.220793 0.263171 0.251548 0.254589 0.267564 0.350907 0.221929 0.219802 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 O O O O N N C C C C C C C C C C C -0.095032 -0.253116 -0.220994 -0.237268 -0.185635 -0.003774 0.123369 -0.003541 -0.059053 0.197356 0.188456 0.144453 0.191345 -0.050226 0.240243 0.177202 -0.153785 0.00000 -7.38658278e-01 5.02355366e-01 -4.18265114e-01 1.78584543e+02 -1.03887305e+01 1.22330552e+02 -1.92804666e+00 -6.62077331e+00 1.33738780e+02 -11.8463 -6.4734 -0.0002 0.0004 0.0008 7.2076 29.8761 57.7014 66.1486 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 29.7791 57.4562 66.1454 71.8246 78.4203 85.5472 102.5868 140.4960 151.0511 163.9619 201.7679 230.2571 248.4460 264.6516 277.7704 287.2573 333.3910 343.8500 376.3836 387.5316 414.3348 432.9309 444.1701 454.3606 490.6886 512.8250 583.0011 626.2722 660.9977 673.8010 711.2278 714.0730 737.3541 778.7201 803.1303 831.8635 891.1686 901.3751 931.5300 936.3270 954.3647 975.5294 986.9395 1009.7809 1033.1038 1067.2362 1082.5080 1102.2564 1127.8324 1142.7574 1159.9072 1175.6203 1209.9510 1243.5021 1265.1643 1289.8586 1295.7579 1302.0385 1317.6108 1330.9404 1356.9786 1363.2139 1379.3069 1382.0279 1386.5594 1427.8921 1431.1739 1436.7032 1460.1944 1467.9271 1468.5352 1472.3198 1484.1169 1572.8662 1637.9051 1655.8469 1656.3878 2963.7625 2976.5276 3013.9235 3017.7096 3046.1814 3047.6888 3070.2350 3084.9121 3087.2686 3095.7505 3111.5893 3119.9956 3150.1093 3196.9627 3518.1633 3528.2654 7.3327 4.1586 3.2747 3.2293 2.8760 1.0974 3.5406 4.6538 4.1839 7.2810 4.4714 1.0941 4.0546 2.9739 3.5195 3.3704 3.3590 3.1213 6.8458 6.0409 2.3015 2.6233 1.9061 2.1780 2.7510 3.9778 4.8357 2.0131 2.7039 4.5409 6.9611 5.9576 3.9974 1.8094 3.5809 2.3173 1.6548 2.9024 1.7541 2.4471 1.3614 1.6737 3.1123 1.1545 1.8600 2.3955 3.3028 1.9798 1.3186 2.2749 2.4446 3.8125 1.5356 2.3296 1.8308 1.3636 1.2988 1.3074 1.4711 3.0236 1.5588 3.6826 1.8562 1.2206 1.2177 1.1836 1.2568 1.1140 1.1034 1.0669 1.0609 1.0501 1.0798 9.8355 6.7288 6.6981 4.7935 1.0630 1.0372 1.0601 1.0341 1.0891 1.0961 1.0994 1.0999 1.0611 1.0993 1.1009 1.0938 1.1027 1.1141 1.0767 1.0657 0.0038 0.0081 0.0084 0.0098 0.0104 0.0047 0.0220 0.0541 0.0562 0.1153 0.1073 0.0342 0.1475 0.1227 0.1600 0.1639 0.2200 0.2174 0.5714 0.5345 0.2328 0.2897 0.2216 0.2649 0.3903 0.6164 0.9684 0.4652 0.6961 1.2147 2.0747 1.7898 1.2805 0.6465 1.3609 0.9448 0.7743 1.3894 0.8968 1.2640 0.7306 0.9384 1.7861 0.6936 1.1696 1.6076 2.2803 1.4172 0.9882 1.7503 1.9378 3.1045 1.3245 2.1224 1.7266 1.3367 1.2848 1.3059 1.5047 3.1557 1.6911 4.0321 2.0806 1.3736 1.3793 1.4218 1.5167 1.3548 1.3862 1.3545 1.3480 1.3412 1.4013 14.3360 10.6357 10.8203 7.7487 5.5014 5.4139 5.6734 5.5485 5.9541 5.9984 6.1060 6.1674 5.9585 6.2074 6.2801 6.2733 6.4471 6.7092 7.8520 7.8168 1.9156 2.3977 0.5359 1.1689 0.6080 0.2252 0.8437 0.6172 1.2203 19.6723 5.2669 0.2915 6.1812 1.8733 1.0666 6.7833 4.2593 5.7304 31.6831 22.5293 2.8330 81.4437 54.7221 64.5263 63.5284 23.1130 2.6053 5.9341 26.3285 2.2013 1.7972 7.8006 6.0387 102.8984 9.9735 2.0788 2.1154 2.2812 6.1883 19.5207 79.8422 15.7688 23.3895 13.3621 69.3889 36.2223 9.9115 1.6691 1.6184 20.4677 15.7957 39.9827 24.9511 2.5153 20.0789 3.8332 23.7575 5.4002 31.5640 255.9138 50.6696 136.0659 17.5175 41.9236 11.2772 50.0086 62.6989 45.1048 21.6540 15.9173 16.9729 11.0827 12.9389 335.7912 258.4423 320.8444 29.7630 18.8258 19.2843 10.0264 20.1648 1.7468 8.3561 16.3562 23.4663 10.1055 25.2580 13.5914 3.7552 0.4814 19.5132 66.2720 7.1363 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.11 -0.11 0.07 -0.02 -0.20 -0.02 0.03 -0.24 -0.06 0.01 0.36 0.05 -0.01 0.05 0.00 0.02 0.07 0.01 0.00 -0.08 0.00 -0.04 -0.02 0.01 0.08 -0.06 0.02 -0.01 -0.09 -0.01 -0.13 -0.03 0.01 0.01 -0.11 -0.02 0.01 0.18 0.02 -0.15 0.05 -0.05 0.16 0.01 0.00 -0.02 0.10 0.00 0.20 0.11 -0.03 -0.03 0.00 0.01 -0.03 0.02 0.01 0.11 -0.13 0.07 0.04 -0.05 0.00 -0.20 -0.06 0.03 0.04 0.11 0.01 -0.07 0.07 -0.07 -0.22 0.03 -0.03 -0.18 0.11 -0.09 0.19 -0.01 0.01 -0.13 0.04 -0.04 0.10 0.06 0.04 -0.04 0.25 0.01 -0.04 -0.07 0.06 0.27 0.17 -0.05 0.17 0.14 -0.05 0.18 0.01 0.26 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