Gaussian 09 GINC-KIMIK2028 CBGUSER 000296159 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.1821999999998 0 1 AuxInfo=1/0/N:20,22,15,16,11,12,18,17,14,21,9,7,13,8,10,19,5,6,2,3,4,1/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:36OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s6s8;s7;s7;s1;s10s13;s9s11;s9s12;s8;s13s17;s2s7;s9;s5s19;s1;s14;s11;s12;s15;s16;s17;s18;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4272.inp" -scrdir="/scratch/" chk=000296159.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 000296159 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 15 16 17 17 18 19 20 20 20 21 22 22 22 13 22 19 6 6 8 21 10 11 12 19 10 17 15 16 20 14 15 24 16 25 14 18 23 26 27 18 28 29 21 30 31 32 33 34 35 36 1.374 1.4493 1.2085 1.2146 1.2222 1.4242 1.2847 1.4872 1.4028 1.4077 1.4836 1.4109 1.4166 1.4052 1.4064 1.492 1.3987 1.3948 1.0908 1.3923 1.0951 1.404 1.4073 1.0945 1.0882 1.0887 1.3884 1.094 1.0882 1.5238 1.1005 1.098 1.1008 1.1071 1.0995 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 3 3 4 11 11 12 5 5 10 15 15 16 6 6 8 7 7 15 7 7 16 1 1 14 10 10 13 9 9 11 9 9 12 8 8 18 13 13 17 2 2 7 9 9 9 30 30 31 5 5 19 1 1 1 34 34 35 1 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 20 20 20 21 21 21 22 22 22 22 22 22 22 21 4 10 10 12 19 19 10 17 17 16 20 20 8 14 14 15 24 24 16 25 25 14 18 18 13 23 23 11 26 26 12 27 27 18 28 28 17 29 29 7 21 21 30 31 32 31 32 32 19 33 33 34 35 36 35 36 36 117.8641 124.8419 125.1741 117.7004 117.1002 119.3937 122.6769 117.9265 126.1233 115.1203 118.2906 119.4863 120.7008 119.8127 122.4323 116.2459 121.3213 120.2775 120.3707 119.3507 120.4178 119.0596 120.5226 112.8843 125.899 121.2165 118.7664 121.3588 119.8727 120.2946 119.9657 119.7395 120.1282 119.9718 119.8998 121.2834 118.6826 120.0317 119.0841 121.044 119.8674 123.7591 119.6174 116.5241 111.4079 113.0884 111.1665 106.9573 106.9246 106.9607 117.6763 128.8212 113.4605 101.4116 110.4218 110.4684 110.895 110.8283 112.3089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 13 13 13 21 21 8 8 3 3 4 4 12 12 19 19 11 11 19 19 11 11 12 12 5 5 17 17 5 5 10 10 16 16 20 20 15 15 20 20 15 15 15 16 16 16 6 6 8 8 7 7 24 24 7 7 25 25 1 1 18 18 1 1 14 14 8 8 28 28 2 2 7 7 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 13 13 22 22 22 8 8 21 21 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 10 10 10 10 17 17 17 17 15 15 15 15 16 16 16 16 20 20 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 18 18 18 18 21 21 21 21 14 18 34 35 36 10 17 19 33 8 14 8 14 15 24 15 24 16 25 16 25 2 21 2 21 6 14 6 14 18 28 18 28 11 26 11 26 12 27 12 27 30 31 32 30 31 32 13 23 13 23 9 26 9 26 9 27 9 27 10 23 10 23 17 29 17 29 13 29 13 29 5 33 5 33 177.5388 -2.609 -178.8796 63.5134 -61.3295 57.0801 -130.9341 -177.9909 -0.5197 137.2368 -42.4908 -44.4959 135.7766 0.4249 -179.1903 179.7962 0.181 -0.5205 179.3893 -179.9216 -0.0117 -173.4241 10.2236 5.956 -170.3964 -9.2549 170.4591 178.9872 -1.2988 -173.1702 6.2846 -0.518 178.9368 -0.1533 179.7306 -179.9899 -0.106 0.0584 -179.777 179.8965 0.061 -123.3298 -2.8202 117.5192 56.8341 177.3437 -62.3169 -178.1529 2.3732 2.1163 -177.3577 -0.0905 -179.9747 179.5286 -0.3556 0.2798 -179.8846 -179.6287 0.2069 178.7019 -1.8161 -1.1581 178.3239 179.5608 0.3311 -0.5984 -179.8281 1.4448 -179.3162 -178.0027 1.2362 92.1659 -85.6865 -91.3223 90.8253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10377 LenP2D= 32797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.43D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00330 0.00754 0.00835 0.00922 0.01350 0.01557 0.01670 0.01700 0.01813 0.01888 0.01987 0.02017 0.02036 0.02053 0.02070 0.02085 0.02090 0.02097 0.02104 0.02117 0.02143 0.02168 0.02269 0.02453 0.03642 0.04389 0.06182 0.07178 0.07297 0.08403 0.09967 0.10625 0.13930 0.14762 0.15651 0.15844 0.15953 0.15971 0.15992 0.16003 0.16008 0.16011 0.16037 0.16065 0.16116 0.16345 0.19194 0.20712 0.21650 0.22120 0.22886 0.23009 0.23354 0.23996 0.24203 0.24665 0.25003 0.25162 0.25322 0.26119 0.27394 0.27783 0.29648 0.32858 0.33064 0.33469 0.33599 0.33619 0.33738 0.33781 0.34048 0.34239 0.34363 0.34394 0.34468 0.34774 0.34958 0.35005 0.35113 0.35720 0.37407 0.38750 0.40335 0.40931 0.41301 0.42121 0.43659 0.44420 0.44932 0.45316 0.45843 0.46398 0.46751 0.49920 0.50941 0.53272 0.59233 0.62451 0.75728 0.82586 0.98594 RFO step: Lambda=-1.50077913D-07. 1 2 3 0.00155978 0.00000123 0.00000000 0.00000090 0.00000006 0.00000006 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 2.63632 2.77420 2.41364 2.44336 2.44468 2.66157 2.46461 2.78732 2.68872 2.69404 2.80744 2.70716 2.68941 2.68025 2.69238 2.86591 2.65408 2.66526 2.06385 2.65105 2.06979 2.67023 2.68406 2.06438 2.07127 2.07281 2.65834 2.06958 2.06673 2.84774 2.09040 2.08404 2.09138 2.09618 2.07689 2.09149 2.09162 2.05627 2.13691 2.16012 2.06022 2.06283 2.07692 2.15229 2.05328 2.12655 2.11525 2.03277 2.06397 2.11557 2.10362 2.10333 2.04487 2.13469 2.09203 2.09967 2.09149 2.10426 2.06319 2.11573 2.01304 2.18185 2.08830 2.08835 2.09410 2.10069 2.11957 2.08337 2.08024 2.10955 2.08254 2.09110 2.13097 2.06505 2.08621 2.09124 2.11280 2.07911 2.13522 2.00005 2.14790 1.94066 1.94850 1.93859 1.88489 1.86571 1.88214 2.16476 2.14684 1.96808 1.83130 1.94030 1.94062 1.91578 1.91473 1.91927 -3.12448 0.01824 3.12835 1.05854 -1.08611 2.45849 -0.82871 2.91557 -0.12958 2.78480 -0.38198 -0.36303 2.75338 0.00198 -3.13841 3.10251 -0.03788 -0.01014 3.12849 -3.11299 0.02563 -2.93758 0.21041 0.16347 -2.97173 -0.16506 3.00305 3.11563 0.00055 -3.01036 0.08425 -0.00690 3.08772 -0.00661 3.13454 3.14128 -0.00075 -0.00164 -3.14067 3.13369 -0.00534 -2.16312 -0.05677 2.04465 0.98492 3.09127 -1.09049 -3.10848 0.02307 0.00744 3.13899 0.00643 -3.13473 -3.13636 0.00567 0.01003 -3.13413 -3.12850 0.01051 3.13346 0.00195 -0.00919 -3.14071 -3.13970 0.01173 0.00306 -3.12868 0.00519 3.13713 -3.08887 0.04307 -2.64131 0.41259 0.49433 -2.73495 0.00003 0.00001 -0.00007 0.00006 0.00013 -0.00005 -0.00015 0.00002 -0.00002 0.00000 -0.00005 -0.00006 0.00000 0.00000 0.00002 -0.00002 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00009 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00005 0.00004 -0.00006 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00005 0.00004 0.00002 0.00009 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00021 0.00035 0.00047 0.00061 2.63634 2.77421 2.41363 2.44346 2.44475 2.66138 2.46442 2.78736 2.68869 2.69402 2.80736 2.70698 2.68941 2.68025 2.69241 2.86585 2.65390 2.66525 2.06383 2.65108 2.06979 2.67021 2.68415 2.06441 2.07129 2.07282 2.65831 2.06959 2.06673 2.84794 2.09041 2.08407 2.09138 2.09623 2.07690 2.09151 2.09164 2.05617 2.13687 2.16025 2.06013 2.06278 2.07697 2.15240 2.05313 2.12647 2.11531 2.03281 2.06395 2.11566 2.10355 2.10312 2.04497 2.13481 2.09200 2.09968 2.09150 2.10424 2.06328 2.11566 2.01308 2.18183 2.08828 2.08830 2.09417 2.10067 2.11960 2.08338 2.08020 2.10954 2.08259 2.09105 2.13088 2.06501 2.08635 2.09126 2.11277 2.07912 2.13518 2.00011 2.14788 1.94062 1.94855 1.93860 1.88486 1.86573 1.88214 2.16469 2.14688 1.96812 1.83130 1.94034 1.94055 1.91578 1.91475 1.91929 -3.12383 0.01881 3.12785 1.05802 -1.08662 2.46003 -0.82711 2.91536 -0.12994 2.78249 -0.38451 -0.36557 2.75062 0.00177 -3.13875 3.10245 -0.03807 -0.00996 3.12863 -3.11296 0.02562 -2.93864 0.20907 0.16256 -2.97291 -0.16523 3.00311 3.11541 0.00056 -3.01016 0.08444 -0.00665 3.08795 -0.00657 3.13461 3.14121 -0.00079 -0.00171 -3.14071 3.13374 -0.00526 -2.16268 -0.05636 2.04509 0.98524 3.09155 -1.09018 -3.10846 0.02311 0.00723 3.13880 0.00653 -3.13466 -3.13613 0.00587 0.00999 -3.13421 -3.12850 0.01048 3.13354 0.00201 -0.00904 -3.14057 -3.13954 0.01172 0.00315 -3.12878 0.00490 3.13701 -3.08914 0.04297 -2.64110 0.41294 0.49480 -2.73434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000023 0.008908 0.001560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.175143e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 15 16 17 17 18 19 20 20 20 21 22 22 22 13 22 19 6 6 8 21 10 11 12 19 10 17 15 16 20 14 15 24 16 25 14 18 23 26 27 18 28 29 21 30 31 32 33 34 35 36 1.3951 1.468 1.2772 1.293 1.2937 1.4084 1.3042 1.475 1.4228 1.4256 1.4856 1.4326 1.4232 1.4183 1.4247 1.5166 1.4045 1.4104 1.0921 1.4029 1.0953 1.413 1.4203 1.0924 1.0961 1.0969 1.4067 1.0952 1.0937 1.507 1.1062 1.1028 1.1067 1.1093 1.099 1.1068 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 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 13 8 3 3 4 11 11 12 5 5 10 15 15 16 6 6 8 7 7 15 7 7 16 1 1 14 10 10 13 9 9 11 9 9 12 8 8 18 13 13 17 2 2 7 9 9 9 30 30 31 5 5 19 1 1 1 34 34 35 1 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 20 20 20 21 21 21 22 22 22 22 22 22 22 21 4 10 10 12 19 19 10 17 17 16 20 20 8 14 14 15 24 24 16 25 25 14 18 18 13 23 23 11 26 26 12 27 27 18 28 28 17 29 29 7 21 21 30 31 32 31 32 32 19 33 33 34 35 36 35 36 36 117.8155 122.436 123.7658 118.0418 118.1914 118.999 123.317 117.6441 121.8425 121.1951 116.4691 118.257 121.2135 120.5285 120.5122 117.1623 122.309 119.8644 120.302 119.8336 120.5653 118.212 121.2225 115.3386 125.0107 119.6506 119.6536 119.9829 120.361 121.4426 119.3683 119.1891 120.8681 119.3206 119.8111 122.0959 118.3189 119.5311 119.819 121.0542 119.1244 122.3393 114.5944 123.0654 111.1919 111.6409 111.0731 107.9961 106.8972 107.8389 124.0315 123.0051 112.7626 104.9256 111.1712 111.1894 109.7662 109.706 109.9663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 13 13 13 21 21 8 8 3 3 4 4 12 12 19 19 11 11 19 19 11 11 12 12 5 5 17 17 5 5 10 10 16 16 20 20 15 15 20 20 15 15 15 16 16 16 6 6 8 8 7 7 24 24 7 7 25 25 1 1 18 18 1 1 14 14 8 8 28 28 2 2 7 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 13 13 22 22 22 8 8 21 21 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 10 10 10 10 17 17 17 17 15 15 15 15 16 16 16 16 20 20 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 18 18 18 18 21 21 21 14 18 34 35 36 10 17 19 33 8 14 8 14 15 24 15 24 16 25 16 25 2 21 2 21 6 14 6 14 18 28 18 28 11 26 11 26 12 27 12 27 30 31 32 30 31 32 13 23 13 23 9 26 9 26 9 27 9 27 10 23 10 23 17 29 17 29 13 29 13 29 5 33 5 -179.0197 1.045 179.2413 60.6499 -62.2296 140.8613 -47.4813 167.0497 -7.4243 159.5571 -21.8859 -20.7999 157.7571 0.1135 -179.8177 177.7606 -2.1706 -0.5809 179.2493 -178.3614 1.4687 -168.311 12.0555 9.3659 -170.2676 -9.4572 172.0618 178.5124 0.0314 -172.4811 4.8274 -0.3953 176.9132 -0.379 179.5958 179.9824 -0.0429 -0.094 -179.9473 179.5472 -0.306 -123.9376 -3.2528 117.1498 56.4319 177.1167 -62.4807 -178.103 1.3216 0.4261 179.8506 0.3682 -179.6066 -179.7002 0.325 0.5749 -179.5726 -179.2501 0.6024 179.5342 0.1118 -0.5268 -179.9492 -179.8918 0.6723 0.1755 -179.2604 0.2976 179.7443 -176.9792 2.4675 -151.3362 23.6396 28.3233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:20,22,15,16,11,12,18,17,14,21,9,7,13,8,10,19,5,6,2,3,4,1/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:36OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s6s8;s7;s7;s1;s10s13;s9s11;s9s12;s8;s13s17;s2s7;s9;s5s19;s1;s14;s11;s12;s15;s16;s17;s18;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.551685 0.000000 4.960589 5.394361 0.000000 5.706707 4.053851 2.163143 0.000000 5.591310 3.142355 4.057728 3.025644 0.000000 4.761341 4.673901 1.214590 1.222172 3.056019 0.000000 8.718296 2.377820 6.760288 5.077809 3.297137 5.743979 0.000000 4.176489 4.462439 3.513118 2.932010 1.424240 2.540224 4.613684 0.000000 10.695614 5.041691 9.464757 7.694468 5.747268 8.379579 2.810897 6.893235 0.000000 3.609533 5.075922 2.316506 2.315459 2.527489 1.487166 5.654927 1.410867 8.086767 0.000000 8.327372 3.639119 7.178841 5.471280 3.420116 6.057892 1.402764 4.490456 2.428475 5.674198 0.000000 10.100346 2.826904 7.873075 6.203999 4.602691 6.932017 1.407654 5.967270 2.425297 6.971092 2.426426 0.000000 1.373963 7.216175 4.176808 4.629507 4.221349 3.746974 7.352846 2.808315 9.382770 2.412055 7.001141 8.730718 0.000000 2.315052 6.466293 2.805584 3.435498 3.785320 2.451105 6.960224 2.449231 9.264150 1.398737 6.838495 8.304379 1.404045 0.000000 9.401076 4.801092 8.561659 6.819821 4.763252 7.427033 2.426121 5.759601 1.405236 6.983558 1.394772 2.796981 8.115549 8.081007 0.000000 11.002906 4.217624 9.150507 7.419461 5.672724 8.154867 2.429900 6.972977 1.406410 8.072618 2.801152 1.392264 9.647905 9.354161 2.428629 0.000000 3.708299 5.532163 4.680905 4.289240 2.397505 3.815178 5.237213 1.416552 7.102223 2.427258 4.787949 6.595682 2.409959 2.809974 5.859706 7.411513 0.000000 2.477097 6.827062 4.958938 4.984018 3.691681 4.292418 6.607534 2.444756 8.391847 2.806760 6.097035 7.975680 1.407346 2.449522 7.102430 8.769298 1.388403 0.000000 7.935348 1.208491 5.404135 3.842478 2.406394 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|35 H 1S|2S|36 H 1S|2S 1.13229 0.85938 0.94448 0.89209 1.08242 1.07880 1.28883 0.27947 0.23605 0.45820 1.13247 0.85918 0.97776 0.84277 1.32822 1.08275 0.98732 0.41939 0.20816 0.30994 1.13261 0.85891 0.98452 0.90594 1.05815 1.17845 1.11019 0.27069 0.30961 0.34464 1.13260 0.85892 0.98151 0.91360 0.99606 1.35217 1.00420 0.21990 0.42174 0.29826 1.15968 0.83038 0.87966 0.75551 0.93354 0.90026 1.11272 0.01004 0.17324 0.27463 1.15949 0.83056 0.89834 0.57528 0.97238 1.02584 0.98457 0.11536 0.18816 0.23104 1.17432 0.81387 0.75540 0.43091 0.91136 0.90861 0.81013 -0.09408 -0.19450 0.18129 1.17431 0.81397 0.76166 0.36646 0.85771 0.91562 0.82996 -0.01118 -0.00123 0.16857 1.17442 0.81399 0.76457 0.36506 0.91846 0.90705 0.75390 -0.14060 -0.17738 0.15275 1.17432 0.81386 0.76184 0.35980 0.95016 0.78564 0.85980 -0.17298 -0.01850 0.18597 1.17437 0.81393 0.75543 0.55549 0.94973 0.91237 0.75955 0.14700 0.03990 0.20909 1.17438 0.81397 0.75524 0.54944 0.92015 0.94531 0.75137 0.05158 0.19106 0.20911 1.17441 0.81402 0.77780 0.28733 0.79491 0.93183 0.83080 -0.02237 -0.11464 0.16206 1.17429 0.81400 0.74889 0.58050 0.92570 0.91669 0.80377 0.13677 0.16468 0.22654 1.17436 0.81401 0.75197 0.53625 0.91568 0.92792 0.78802 0.06697 0.22030 0.24408 1.17435 0.81401 0.75055 0.55369 0.94275 0.90632 0.78431 0.18657 0.02510 0.22324 1.17436 0.81400 0.75231 0.56278 0.92974 0.90596 0.78840 0.10402 0.07562 0.21820 1.17429 0.81411 0.74898 0.51798 0.90821 0.93564 0.80963 0.03428 0.15919 0.25128 1.17452 0.81366 0.79249 0.34418 0.93277 0.85855 0.72020 0.10353 0.08358 0.13527 1.17415 0.81430 0.72430 0.72673 0.90466 0.91752 0.93024 0.18045 0.21631 0.22999 1.17446 0.81385 0.77828 0.54268 0.88233 0.74046 0.94138 0.07391 0.15500 0.24353 1.17432 0.81428 0.75170 0.68422 0.96186 0.72802 0.96249 0.21695 0.06743 0.17756 0.50359 0.20410 0.51746 0.24358 0.51115 0.21473 0.51945 0.23931 0.51856 0.23866 0.51158 0.23194 0.51651 0.22821 0.50905 0.25421 0.51329 0.25735 0.50860 0.25302 0.50251 0.21001 0.51265 0.23633 0.51690 0.25852 0.51631 0.25580 -1.0949 -8.6107 -0.9446 8.7313 -94.0082 -126.0510 -131.4461 -13.8917 3.1986 -1.6890 23.1602 -8.8826 -14.2777 -13.8917 3.1986 -1.6890 -72.9550 -58.5298 11.6409 33.9336 -110.8195 17.3571 12.6867 14.3695 7.0224 -8.5578 -9160.6850 -2284.7075 -335.4296 -226.3825 126.0937 -68.4374 40.7293 158.6032 34.1262 -1845.4480 -1882.7367 -446.0942 0.0224 101.5960 54.8729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:20,22,15,16,11,12,18,17,14,21,9,7,13,8,10,19,5,6,2,3,4,1/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:36OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s6s8;s7;s7;s1;s10s13;s9s11;s9s12;s8;s13s17;s2s7;s9;s5s19;s1;s14;s11;s12;s15;s16;s17;s18;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.657062 0.000000 4.945612 7.549315 0.000000 5.948806 5.591260 2.281381 0.000000 5.662648 3.519102 4.159894 2.658865 0.000000 4.827098 6.299533 1.292971 1.293670 2.932523 0.000000 8.760891 2.422507 6.337288 4.341841 3.104172 5.254266 0.000000 4.261300 4.651234 3.655417 2.847449 1.408445 2.524576 4.512558 0.000000 10.809406 5.105833 7.339755 5.624481 5.434980 6.620443 2.858852 6.756262 0.000000 3.670693 5.932721 2.374972 2.377406 2.482937 1.474988 5.411772 1.432567 7.262068 0.000000 8.476449 3.714268 5.334250 3.400277 3.054792 4.400140 1.422808 4.362461 2.467358 4.905739 0.000000 10.093130 2.842688 7.662929 5.702134 4.464675 6.631344 1.425626 5.866143 2.459458 6.803926 2.454282 0.000000 1.395079 7.294735 4.168914 4.783339 4.271594 3.763329 7.371611 2.869332 9.480212 2.435765 7.128102 8.705122 0.000000 2.372800 7.126649 2.763595 3.596840 3.770572 2.457552 6.782904 2.485071 8.627446 1.404477 6.299705 8.162968 1.413027 0.000000 9.578565 4.866990 5.943681 4.233576 4.377628 5.238662 2.451955 5.616338 1.418327 5.975532 1.410394 2.816350 8.272412 7.335382 0.000000 11.021468 4.241891 8.086942 6.225838 5.447108 7.203852 2.456527 6.839630 1.424748 7.599732 2.829049 1.402876 9.651714 8.973671 2.440271 0.000000 3.756622 4.939456 4.788460 4.249594 2.466896 3.795147 5.385203 1.423173 7.839945 2.427985 5.513258 6.630273 2.446095 2.818911 6.815124 7.736143 0.000000 2.497460 6.315802 5.006452 5.043357 3.758910 4.284581 6.762402 2.476252 9.125549 2.810616 6.788544 8.019044 1.420346 2.449445 8.041600 9.092581 1.406733 0.000000 7.975505 1.277243 6.368057 4.395173 2.484302 5.146050 1.485633 3.780704 4.342712 4.938446 2.559991 2.490961 6.584460 6.222981 3.836924 3.790594 4.381501 5.786754 0.000000 12.035271 6.588166 8.238348 6.716152 6.838698 7.690463 4.375415 8.108389 1.516575 8.478352 3.859427 3.846955 10.744514 9.809858 2.557551 2.554422 9.239694 10.483075 5.858919 0.000000 6.523257 2.346146 5.322503 3.528675 1.304214 4.049066 2.630773 2.378061 5.355057 3.601644 3.100911 3.892343 5.137227 4.820062 4.509053 5.080403 2.996173 4.380491 1.506957 6.846100 0.000000 1.468042 9.191206 6.382237 7.218191 6.546933 6.165598 9.611018 5.171838 11.830954 4.886465 9.499659 10.886718 2.452085 3.720357 10.669710 11.908074 4.304003 2.898235 8.678970 13.113318 7.249291 0.000000 2.581927 8.075174 2.436105 3.892036 4.646435 2.649300 7.534214 3.468403 9.142031 2.167819 6.888075 8.920152 2.179558 1.092425 7.797203 9.626304 3.911297 3.443343 7.105104 10.224266 5.741923 4.046835 0.000000 7.551966 4.066542 4.295320 2.311040 2.408579 3.328822 2.187517 3.556093 3.451086 3.920064 1.092141 3.449275 6.228866 5.313246 2.171308 3.921151 4.835190 6.026292 2.806097 4.727979 2.775706 8.643180 5.855139 0.000000 10.474477 2.483957 8.477909 6.501555 4.933359 7.379818 2.169880 6.291131 3.458659 7.378431 3.437402 1.095286 9.087898 8.695140 3.911397 2.181901 6.856730 8.254514 2.656142 4.734703 4.151609 11.145104 9.530940 4.343763 0.000000 9.595561 5.833298 5.521866 4.062178 4.809971 5.027255 3.440931 5.890258 2.176652 5.987709 2.167583 3.912395 8.357045 7.285673 1.096068 3.435648 7.189093 8.311276 4.722913 2.763020 5.158529 10.783720 7.599563 2.488285 5.007384 0.000000 12.041756 4.891454 9.166495 7.322135 6.469774 8.295340 3.448887 7.863756 2.182575 8.667045 3.925930 2.168227 10.670881 10.032869 3.435052 1.096882 8.692689 10.057595 4.658700 2.754587 6.032688 12.887233 10.700279 5.018028 2.516003 4.343529 0.000000 4.656020 4.302035 5.754978 4.938993 2.684564 4.684689 5.162778 2.168775 7.782671 3.421385 5.570413 6.274756 3.436462 3.913206 6.911632 7.481742 1.095175 2.167264 3.992097 9.232193 2.791403 4.961268 5.005541 5.076177 6.335926 7.437183 8.363258 0.000000 2.792525 6.763152 6.077319 6.112833 4.624784 5.378230 7.494485 3.454603 9.957439 3.904114 7.663624 8.676921 2.194566 3.447922 8.943816 9.814466 2.161621 1.093668 6.409924 11.342532 5.072720 2.599622 4.359234 6.971096 8.798363 9.278606 10.732657 2.479178 0.000000 12.490218 6.993693 8.858575 7.454719 7.351927 8.333313 4.885205 8.614565 2.176362 9.035233 4.522204 4.188489 11.210014 10.336444 3.310950 2.853188 9.667412 10.901353 6.341959 1.106190 7.380973 13.520856 10.776092 5.424527 4.955847 3.567318 2.769869 9.604056 11.715327 0.000000 11.895018 7.235958 7.795030 6.470537 6.983568 7.402173 4.893426 8.154719 2.179412 8.337615 4.073775 4.637845 10.657467 9.621243 2.665687 3.475125 9.373797 10.542059 6.364838 1.102826 7.163975 13.052353 9.923772 4.748568 5.613476 2.409778 3.825256 9.492654 11.460057 1.787089 0.000000 12.848911 6.938359 9.015830 7.366832 7.534374 8.431487 4.881231 8.839758 2.175266 9.242202 4.492618 4.210310 11.539033 10.600538 3.271247 2.891654 9.970687 11.248981 6.326180 1.106711 7.402688 13.924790 11.021112 5.382902 4.987269 3.502044 2.844310 9.926130 12.103075 1.777674 1.785727 0.000000 6.412102 2.511611 5.876892 4.166066 2.123086 4.590935 3.532701 2.679841 6.322223 3.939963 4.114100 4.674700 5.082085 4.977929 5.519456 5.944174 2.897563 4.190581 2.189723 7.823048 1.109253 6.992043 5.945673 3.765924 4.749195 6.169721 6.839247 2.543106 4.742523 8.381517 8.172137 8.304329 0.000000 2.047969 10.270692 6.919662 7.988530 7.539317 6.871615 10.622831 6.147247 12.766392 5.702901 10.441047 11.915461 3.322763 4.420194 11.571119 12.903343 5.367341 3.967943 9.729243 14.011740 8.287300 1.099045 4.506897 9.549209 12.205006 11.619311 13.894947 6.056115 3.693643 14.424848 13.896706 14.836455 8.041195 0.000000 2.133937 8.922705 6.808250 7.362552 6.555158 6.433650 9.576205 5.212822 11.956681 5.106027 9.573147 10.845499 2.771880 4.081969 10.818147 11.946264 4.224593 2.883022 8.521576 13.299576 7.081875 1.106771 4.533471 8.735853 11.031578 11.002461 12.915280 4.761591 2.403314 13.748876 13.298407 14.052009 6.662021 1.804319 0.000000 2.134215 9.047394 6.736850 7.506393 6.535611 6.470665 9.510811 5.235855 11.724994 5.129779 9.478771 10.714701 2.783291 4.099149 10.637246 11.738587 4.239430 2.891549 8.583795 13.005890 7.234527 1.106839 4.550560 8.700843 10.925320 10.806943 12.675518 4.754477 2.392099 13.328872 12.991140 13.855011 7.035693 1.803707 1.812908 0.000000 0.5940349 0.1229721 0.1053748 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10439 LenP2D= 33024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.15D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1026.59751623303 -1026.08677326305 0.510742969977 -1024.63180461308 1.454968649978 -1026.86205835356 -2.230253740484 -1026.92542853396 -0.063370180404 -1026.97181047834 -0.046381944375 -1027.04091355246 -0.069103074119 -1027.04756835492 -0.006654802460 -1027.04822474620 -0.000656391278 -1027.04836108815 -0.000136341952 -1027.04837672011 -0.000015631963 -1027.04838193680 -0.000005216684 -1027.04836392591 0.000018010890 -1027.04838388572 -0.000019959818 -1027.04838481980 -0.000000934072 -1027.04838508071 -0.000000260909 -1027.04838511998 -0.000000039277 -1027.04838512521 -0.000000005229 -1027.04838512574 -0.000000000529 -1027.04838512586 -0.000000000121 -1027.04838512584 0.000000000022 -1027.04838513 21 1.023629240046e+03 -5.658924671330e+03 1.977750004109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.30754443e-01 -3.38770728e+00 -3.71648745e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009239997 0.001098606 -0.002124017 -0.005753935 0.075728727 0.033157280 0.072342616 0.063228093 0.028914358 -0.074286362 0.023619239 -0.054422385 0.012731754 -0.009949806 0.000433766 0.005649173 -0.075135223 0.022174845 0.002306433 0.005862091 0.003681526 -0.017815520 -0.000489673 0.006022211 -0.003538281 -0.006649182 -0.001909481 0.008589258 -0.003708129 -0.001871137 0.010410602 -0.004465558 -0.003638623 -0.005020622 0.010547650 0.004134788 0.002877326 0.010056081 -0.004332746 -0.001966978 0.005667389 0.001186622 -0.000024818 -0.003394523 -0.001247407 -0.001278880 0.004550899 0.001805182 -0.006743032 0.002912462 0.001916804 0.005663807 -0.008469798 -0.000703296 0.009686891 -0.067257322 -0.032405469 -0.010478008 -0.008078136 -0.001263099 -0.021317395 0.010962101 -0.005838323 0.012849407 0.006525437 -0.005079835 -0.000961570 -0.000871185 0.000409252 0.003179950 -0.000235479 -0.000390395 0.001670920 0.000525500 -0.000155842 -0.000578339 -0.004919027 -0.001475282 -0.004990971 0.001114558 0.000859086 -0.000947884 0.002581503 0.001185851 0.000439640 -0.003507603 0.000745842 -0.003095535 0.001985806 -0.001599444 0.002540628 -0.002758213 -0.001301459 -0.002440137 0.000003436 0.003278582 0.004386804 -0.005545286 0.002822528 0.000714929 -0.008121562 0.002222859 -0.003093527 -0.008342134 -0.002323422 -0.000948340 -0.005071743 0.007130282 0.075728727 0.019443907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1027.08750040642 -1027.08759110157 -0.000090695146 -1027.08756432722 0.000026774346 -1027.08759128105 -0.000026953825 -1027.08774246889 -0.000151187840 -1027.08773987019 0.000002598695 -1027.08774291112 -0.000003040925 -1027.08774261466 0.000000296458 -1027.08774299055 -0.000000375892 -1027.08774300947 -0.000000018918 -1027.08774300984 -0.000000000370 -1027.08774300990 -0.000000000061 -1027.08774300992 -0.000000000023 -1027.08774301 13 1.022307369333e+03 -5.648545502564e+03 1.973525437578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821013 -18.803621 -18.800695 -18.761108 -14.212788 -14.042174 -9.999911 -9.995661 -9.986947 -9.982211 -9.973228 -9.970062 -9.946546 -9.945901 -9.942544 -9.927829 -9.919634 -9.910986 -9.909072 -9.908621 -9.906352 -9.897841 -1.110494 -0.998339 -0.954791 -0.953090 -0.893927 -0.818258 -0.785151 -0.751942 -0.726111 -0.712705 -0.680729 -0.675236 -0.653741 -0.641541 -0.618771 -0.582606 -0.552731 -0.549277 -0.541676 -0.513635 -0.498289 -0.491165 -0.481598 -0.471378 -0.465666 -0.445893 -0.440274 -0.437399 -0.422020 -0.420184 -0.409804 -0.403543 -0.397514 -0.388464 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|35 H 1S|2S|36 H 1S|2S 1.13233 0.85935 0.94654 0.90146 1.00164 1.27986 1.14743 0.19864 0.44972 0.33619 1.13257 0.85912 0.97781 0.87341 1.33744 0.96444 1.05068 0.45004 0.35154 0.22965 1.13277 0.85882 0.99152 0.93169 1.20755 1.09547 0.98112 0.39555 0.36432 0.24368 1.13276 0.85881 0.98988 0.93929 0.94634 0.98117 1.35711 0.24540 0.30818 0.44334 1.15970 0.83034 0.88218 0.75201 1.00659 0.94356 0.98276 0.06940 0.23324 0.16032 1.15965 0.83049 0.89296 0.65225 0.96873 0.96004 0.98218 0.17149 0.22852 0.13390 1.17434 0.81390 0.75258 0.45786 0.89931 0.80025 0.91275 -0.10955 0.22981 -0.23136 1.17433 0.81400 0.76410 0.36770 0.84257 0.83067 0.92120 -0.03621 0.17904 -0.06169 1.17448 0.81401 0.76356 0.39556 0.91043 0.72880 0.91306 -0.12998 0.19445 -0.20613 1.17436 0.81383 0.76106 0.41101 0.89954 0.85651 0.82221 -0.10881 0.18968 -0.08116 1.17441 0.81386 0.75802 0.58879 0.96822 0.71748 0.91400 0.15083 0.21413 0.02038 1.17440 0.81399 0.75535 0.55656 0.91054 0.73344 0.95944 0.04782 0.21406 0.18179 1.17444 0.81402 0.77553 0.31542 0.77656 0.80922 0.95104 -0.03283 0.18099 -0.12564 1.17431 0.81400 0.75041 0.58880 0.89892 0.77767 0.95934 0.14595 0.20626 0.16771 1.17439 0.81403 0.75133 0.55664 0.90668 0.76769 0.93918 0.05466 0.25235 0.21645 1.17438 0.81404 0.74900 0.57003 0.93440 0.77142 0.91111 0.18423 0.24384 0.00823 1.17437 0.81402 0.75124 0.56366 0.90275 0.78647 0.92810 0.04626 0.22963 0.12309 1.17434 0.81408 0.74957 0.54472 0.91563 0.79388 0.92010 0.09002 0.24904 0.10747 1.17461 0.81376 0.79008 0.40036 0.92539 0.69649 0.85301 0.04189 0.16744 0.05219 1.17419 0.81432 0.72354 0.73318 0.89813 0.92338 0.91253 0.18521 0.22236 0.21831 1.17450 0.81392 0.77620 0.55918 0.93140 0.81375 0.81066 0.11047 0.17373 0.17823 1.17435 0.81431 0.74908 0.69192 0.86231 0.95495 0.81827 0.16539 0.17822 0.12662 0.50157 0.19210 0.50889 0.18272 0.51079 0.21763 0.51526 0.24337 0.51548 0.25108 0.51171 0.22655 0.51335 0.23272 0.50685 0.25959 0.51088 0.25830 0.50628 0.25788 0.50766 0.24041 0.51187 0.23270 0.51129 0.26259 0.51122 0.26227 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.253164 -0.226693 -0.202486 -0.202287 -0.020105 0.019778 0.300103 0.204298 0.441783 0.261772 -0.320112 -0.347406 0.361246 -0.483379 -0.433387 -0.360674 -0.319592 -0.358849 0.084785 -0.805139 -0.342051 -0.535420 0.306326 0.308384 0.271580 0.241364 0.233444 0.261746 0.253932 0.233554 0.230818 0.235847 0.251924 0.255431 0.226119 0.226510 0.00000 1.31187842e+00 -7.84740744e-01 -1.02456844e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3345 -1.9946 -2.6042 4.6775 -79.1923 -127.9958 -139.7708 -5.0640 -23.8522 7.2822 36.4607 -12.3428 -24.1178 -5.0640 -23.8522 7.2822 114.6492 197.0145 -15.2266 55.3286 -18.6455 -42.8455 39.4000 52.6768 -11.3969 24.3623 -8175.5140 -750.3796 -2216.3391 327.7173 -444.6492 618.2405 102.6646 -150.3484 161.2606 -1790.7093 -1971.1817 -462.3453 163.4422 -47.9725 241.3540 0 -1027.087743 6.051E-9 3.955E-5 27.107604,-9.1765973,-17.9310067,-3.764989,-17.7335605,5.414104 C01 [X(C16H14N2O4)] 1.3118784 -0.7847407 -1.0245684 @ 0.000019868 -0.000033246 0.000021778 -0.000003707 -0.000027946 0.000062757 0.000025665 -0.000034458 0.000046882 -0.000097828 0.000091238 -0.000013829 -0.000015698 0.000093647 -0.000103659 0.000058274 -0.000046704 -0.000025093 0.000040086 0.000012170 0.000028696 -0.000020372 -0.000005785 0.000089581 -0.000003796 -0.000005723 0.000053551 0.000060232 -0.000038272 -0.000068549 0.000002865 -0.000006160 0.000001315 0.000036876 0.000006639 -0.000030375 -0.000016205 0.000017052 0.000049071 -0.000052013 0.000029589 -0.000035203 -0.000002703 0.000000897 -0.000027423 -0.000021353 -0.000003588 -0.000002862 0.000021757 -0.000004278 -0.000033690 -0.000051208 -0.000003949 -0.000017574 -0.000131983 0.000022372 -0.000074528 0.000010902 0.000006175 -0.000032282 0.000141805 -0.000113298 0.000120183 0.000005392 0.000015476 -0.000014894 0.000007358 0.000007906 0.000004575 -0.000004699 -0.000012227 -0.000008592 -0.000012534 -0.000001095 -0.000000054 0.000004676 -0.000000134 0.000007810 -0.000001471 0.000001110 -0.000006915 -0.000010071 0.000018523 0.000001681 0.000000720 0.000004509 -0.000000808 0.000003664 -0.000006950 0.000000738 -0.000003858 -0.000004006 0.000011761 -0.000000429 -0.000001523 0.000001826 0.000009610 0.000014838 0.000002918 0.000003017 0.000005394 -0.000001004 0.000002627 0.000005206 -0.000007061 -0.000005466 -0.000003398 -0.000000724 284.1821999999998 AuxInfo=1/0/N:20,22,15,16,11,12,18,17,14,21,9,7,13,8,10,19,5,6,2,3,4,1/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:36OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s6s8;s7;s7;s1;s10s13;s9s11;s9s12;s8;s13s17;s2s7;s9;s5s19;s1;s14;s11;s12;s15;s16;s17;s18;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000296159 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:20,22,15,16,11,12,18,17,14,21,9,7,13,8,10,19,5,6,2,3,4,1/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:36OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s6s8;s7;s7;s1;s10s13;s9s11;s9s12;s8;s13s17;s2s7;s9;s5s19;s1;s14;s11;s12;s15;s16;s17;s18;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6289.inp" -scrdir="/scratch/" chk=000296159-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 000296159 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000049 0.117456 0.028840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.763324e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.6249294394 248 584 248 78 78 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:20,22,15,16,11,12,18,17,14,21,9,7,13,8,10,19,5,6,2,3,4,1/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:36OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s6s8;s7;s7;s1;s10s13;s9s11;s9s12;s8;s13s17;s2s7;s9;s5s19;s1;s14;s11;s12;s15;s16;s17;s18;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.657063 0.000000 4.945612 7.549316 0.000000 5.948807 5.591261 2.281382 0.000000 5.662649 3.519102 4.159895 2.658866 0.000000 4.827099 6.299533 1.292971 1.293670 2.932523 0.000000 8.760891 2.422507 6.337288 4.341841 3.104171 5.254265 0.000000 4.261300 4.651235 3.655418 2.847450 1.408445 2.524577 4.512558 0.000000 10.809406 5.105833 7.339755 5.624481 5.434979 6.620443 2.858852 6.756262 0.000000 3.670693 5.932721 2.374972 2.377406 2.482937 1.474988 5.411772 1.432567 7.262067 0.000000 8.476450 3.714268 5.334251 3.400278 3.054792 4.400140 1.422808 4.362462 2.467358 4.905739 0.000000 10.093131 2.842688 7.662930 5.702134 4.464674 6.631343 1.425626 5.866143 2.459458 6.803927 2.454282 0.000000 1.395079 7.294735 4.168914 4.783340 4.271594 3.763329 7.371611 2.869331 9.480211 2.435765 7.128103 8.705122 0.000000 2.372800 7.126649 2.763595 3.596840 3.770572 2.457551 6.782903 2.485071 8.627445 1.404477 6.299705 8.162968 1.413027 0.000000 9.578565 4.866990 5.943681 4.233576 4.377627 5.238662 2.451955 5.616338 1.418327 5.975531 1.410394 2.816350 8.272412 7.335382 0.000000 11.021468 4.241891 8.086942 6.225837 5.447107 7.203851 2.456527 6.839630 1.424747 7.599731 2.829048 1.402876 9.651714 8.973670 2.440270 0.000000 3.756622 4.939456 4.788460 4.249594 2.466896 3.795146 5.385203 1.423173 7.839944 2.427985 5.513258 6.630273 2.446095 2.818911 6.815124 7.736142 0.000000 2.497461 6.315802 5.006452 5.043358 3.758910 4.284580 6.762401 2.476251 9.125548 2.810616 6.788544 8.019044 1.420346 2.449445 8.041600 9.092581 1.406733 0.000000 7.975505 1.277243 6.368058 4.395174 2.484302 5.146050 1.485633 3.780704 4.342712 4.938446 2.559991 2.490961 6.584460 6.222981 3.836924 3.790594 4.381500 5.786753 0.000000 12.035271 6.588166 8.238349 6.716152 6.838698 7.690463 4.375415 8.108390 1.516575 8.478352 3.859427 3.846955 10.744514 9.809857 2.557551 2.554422 9.239694 10.483075 5.858919 0.000000 6.523257 2.346146 5.322504 3.528676 1.304214 4.049066 2.630773 2.378062 5.355056 3.601644 3.100911 3.892343 5.137227 4.820062 4.509053 5.080403 2.996172 4.380490 1.506957 6.846101 0.000000 1.468042 9.191206 6.382238 7.218192 6.546934 6.165598 9.611018 5.171838 11.830954 4.886466 9.499659 10.886719 2.452085 3.720358 10.669710 11.908074 4.304004 2.898236 8.678970 13.113319 7.249291 0.000000 2.581928 8.075174 2.436104 3.892036 4.646435 2.649300 7.534213 3.468403 9.142031 2.167819 6.888075 8.920152 2.179559 1.092425 7.797203 9.626303 3.911297 3.443344 7.105104 10.224266 5.741922 4.046836 0.000000 7.551966 4.066542 4.295321 2.311040 2.408578 3.328821 2.187516 3.556093 3.451086 3.920063 1.092142 3.449275 6.228866 5.313245 2.171308 3.921151 4.835189 6.026291 2.806097 4.727979 2.775705 8.643180 5.855138 0.000000 10.474477 2.483957 8.477910 6.501555 4.933359 7.379818 2.169880 6.291131 3.458659 7.378431 3.437402 1.095286 9.087897 8.695139 3.911397 2.181901 6.856729 8.254514 2.656142 4.734703 4.151609 11.145104 9.530940 4.343763 0.000000 9.595561 5.833298 5.521866 4.062177 4.809971 5.027255 3.440931 5.890259 2.176652 5.987709 2.167583 3.912395 8.357046 7.285673 1.096068 3.435648 7.189093 8.311276 4.722913 2.763020 5.158529 10.783720 7.599563 2.488285 5.007384 0.000000 12.041756 4.891454 9.166495 7.322135 6.469774 8.295340 3.448887 7.863756 2.182574 8.667044 3.925929 2.168226 10.670881 10.032868 3.435052 1.096882 8.692688 10.057595 4.658700 2.754586 6.032688 12.887233 10.700278 5.018028 2.516003 4.343529 0.000000 4.656021 4.302035 5.754978 4.938993 2.684563 4.684688 5.162778 2.168774 7.782670 3.421385 5.570413 6.274756 3.436461 3.913205 6.911632 7.481741 1.095175 2.167263 3.992096 9.232193 2.791402 4.961268 5.005541 5.076176 6.335926 7.437183 8.363258 0.000000 2.792525 6.763152 6.077319 6.112834 4.624784 5.378230 7.494485 3.454602 9.957438 3.904114 7.663624 8.676920 2.194566 3.447922 8.943815 9.814466 2.161621 1.093668 6.409923 11.342532 5.072719 2.599622 4.359234 6.971095 8.798363 9.278606 10.732656 2.479178 0.000000 12.490219 6.993693 8.858576 7.454719 7.351927 8.333312 4.885205 8.614565 2.176362 9.035233 4.522203 4.188488 11.210014 10.336443 3.310950 2.853188 9.667412 10.901352 6.341959 1.106190 7.380973 13.520856 10.776091 5.424527 4.955847 3.567318 2.769869 9.604056 11.715327 0.000000 11.895019 7.235958 7.795030 6.470537 6.983568 7.402173 4.893426 8.154719 2.179412 8.337615 4.073775 4.637845 10.657467 9.621243 2.665687 3.475124 9.373796 10.542059 6.364839 1.102827 7.163975 13.052354 9.923772 4.748569 5.613477 2.409778 3.825256 9.492654 11.460057 1.787089 0.000000 12.848911 6.938358 9.015830 7.366831 7.534373 8.431486 4.881231 8.839758 2.175266 9.242201 4.492618 4.210309 11.539033 10.600537 3.271246 2.891654 9.970687 11.248980 6.326180 1.106711 7.402688 13.924790 11.021111 5.382902 4.987269 3.502043 2.844309 9.926130 12.103074 1.777674 1.785727 0.000000 6.412102 2.511611 5.876893 4.166067 2.123086 4.590935 3.532701 2.679841 6.322224 3.939963 4.114100 4.674700 5.082085 4.977929 5.519456 5.944174 2.897562 4.190581 2.189723 7.823049 1.109253 6.992043 5.945673 3.765924 4.749195 6.169721 6.839247 2.543105 4.742522 8.381517 8.172137 8.304329 0.000000 2.047968 10.270692 6.919661 7.988530 7.539317 6.871615 10.622831 6.147246 12.766391 5.702901 10.441047 11.915461 3.322763 4.420194 11.571119 12.903343 5.367341 3.967943 9.729242 14.011740 8.287300 1.099045 4.506897 9.549209 12.205006 11.619311 13.894947 6.056115 3.693644 14.424848 13.896706 14.836455 8.041195 0.000000 2.133937 8.922705 6.808251 7.362552 6.555158 6.433651 9.576205 5.212821 11.956681 5.106028 9.573147 10.845500 2.771881 4.081970 10.818147 11.946264 4.224593 2.883023 8.521576 13.299577 7.081875 1.106770 4.533472 8.735853 11.031578 11.002461 12.915280 4.761591 2.403314 13.748876 13.298407 14.052009 6.662021 1.804319 0.000000 2.134216 9.047394 6.736851 7.506394 6.535612 6.470666 9.510811 5.235855 11.724994 5.129780 9.478772 10.714701 2.783292 4.099149 10.637246 11.738586 4.239431 2.891549 8.583794 13.005891 7.234527 1.106839 4.550561 8.700843 10.925320 10.806943 12.675518 4.754477 2.392099 13.328872 12.991140 13.855010 7.035693 1.803708 1.812908 0.000000 C16H14N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:20,22,15,16,11,12,18,17,14,21,9,7,13,8,10,19,5,6,2,3,4,1/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:36OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s6s8;s7;s7;s1;s10s13;s9s11;s9s12;s8;s13s17;s2s7;s9;s5s19;s1;s14;s11;s12;s15;s16;s17;s18;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5940348 0.1229721 0.1053748 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= 12880 NPrTT= 66934 LenC2= 10439 LenP2D= 33024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.15D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1026.63233310046 -1026.66021977243 -0.027886671967 -1024.38627273439 2.273947038039 -1026.84646700393 -2.460194269546 -1026.69628215804 0.150184845895 -1027.01160232525 -0.315320167208 -1027.05680669123 -0.045204365981 -1027.08175635738 -0.024949666155 -1027.08684085248 -0.005084495102 -1027.08748635446 -0.000645501979 -1027.08756031278 -0.000073958319 -1027.08757379613 -0.000013483350 -1027.08758356834 -0.000009772204 -1027.08760328356 -0.000019715227 -1027.08761849813 -0.000015214565 -1027.08774170838 -0.000123210248 -1027.08774036013 0.000001348249 -1027.08774187006 -0.000001509932 -1027.08774201536 -0.000000145298 -1027.08774211115 -0.000000095794 -1027.08774211691 -0.000000005758 -1027.08774211785 -0.000000000938 -1027.08774211794 -0.000000000090 -1027.08774211795 -0.000000000012 -1027.08774212 24 1.022307336391e+03 -5.648545238939e+03 1.973525230991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409023. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.10D+03 1.16D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 6.63D+02 6.94D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 2.36D+00 1.49D-01. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.80D-03 2.80D-03. 88 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 3.15D-07 3.81D-05. 21 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 3.18D-11 6.65D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 3.47D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 544 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.320 -3.287 235.343 4.550 4.493 102.408 674.184 48.118 611.805 33.116 31.191 183.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2875.400S 2018-04-17T21:47:32.000+02:00 -18.82102 -18.80363 -18.80070 -18.76111 -14.21279 -14.04218 -9.99991 -9.99567 -9.98694 -9.98220 -9.97323 -9.97006 -9.94653 -9.94589 -9.94254 -9.92784 -9.91965 -9.91100 -9.90907 -9.90862 -9.90636 -9.89784 -1.11050 -0.99834 -0.95479 -0.95309 -0.89393 -0.81825 -0.78516 -0.75194 -0.72611 -0.71271 -0.68073 -0.67524 -0.65374 -0.64154 -0.61877 -0.58261 -0.55273 -0.54928 -0.54168 -0.51363 -0.49829 -0.49117 -0.48160 -0.47138 -0.46567 -0.44589 -0.44028 -0.43740 -0.42202 -0.42018 -0.40981 -0.40354 -0.39751 -0.38847 -0.37946 -0.37572 -0.37288 -0.37140 -0.36437 -0.36159 -0.34200 -0.33310 -0.31607 -0.31258 -0.30910 -0.30026 -0.29208 -0.27186 -0.26998 -0.26199 -0.25217 -0.23639 -0.23134 -0.22557 -0.21367 -0.20646 -0.14058 -0.12395 -0.07191 -0.06287 -0.04007 -0.03795 0.01078 0.01837 0.05148 0.06906 0.07538 0.08655 0.09578 0.09935 0.10372 0.11120 0.11815 0.12944 0.13732 0.14009 0.14545 0.14746 0.14841 0.15710 0.16427 0.16629 0.17193 0.17651 0.18169 0.18852 0.19505 0.20283 0.20578 0.21024 0.22256 0.23093 0.24117 0.24218 0.24527 0.24694 0.26184 0.26386 0.27153 0.27376 0.27866 0.28122 0.29309 0.29986 0.30856 0.31248 0.31739 0.32677 0.33540 0.34032 0.34626 0.35085 0.35487 0.35952 0.36167 0.36437 0.37668 0.38105 0.38317 0.38695 0.39022 0.39385 0.39477 0.40754 0.41610 0.42190 0.42647 0.42870 0.43241 0.44772 0.45610 0.46449 0.47471 0.48056 0.48765 0.49883 0.51656 0.52273 0.53117 0.54259 0.54703 0.56638 0.56821 0.58869 0.60145 0.61507 0.62068 0.62460 0.63269 0.65312 0.66416 0.67021 0.69287 0.70383 0.71510 0.71947 0.74061 0.75388 0.76165 0.76475 0.77734 0.80150 0.80857 0.82592 0.83377 0.84549 0.86706 0.88454 0.88544 0.90131 0.91245 0.93945 0.94892 0.97168 0.98328 1.00129 1.00724 1.01239 1.01583 1.02470 1.02934 1.05769 1.06236 1.07935 1.08525 1.10772 1.12633 1.13859 1.14870 1.19987 1.22287 1.24217 1.26971 1.31225 1.31774 1.34489 1.40744 1.42961 1.47071 1.52142 1.57250 1.66621 1.73322 1.77591 22.24153 22.31779 22.48110 22.48974 22.51461 22.54705 22.55711 22.57584 22.58895 22.63492 22.64219 22.66888 22.67409 22.72057 22.74346 22.78821 31.33891 31.51508 41.45189 41.52700 41.53887 41.55187 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.253135 -0.226626 -0.202480 -0.202293 -0.020262 0.019718 0.300033 0.204432 0.441682 0.261720 -0.320056 -0.347346 0.361117 -0.483340 -0.433340 -0.360630 -0.319637 -0.358689 0.084580 -0.805166 -0.341865 -0.535399 0.306302 0.308394 0.271597 0.241365 0.233458 0.261743 0.253904 0.233570 0.230831 0.235851 0.251916 0.255435 0.226116 0.226502 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.253135 -0.226626 -0.202480 -0.202293 -0.020262 0.019718 0.300033 0.204432 0.441682 0.261720 -0.011662 -0.075749 0.361117 -0.177038 -0.191975 -0.127172 -0.057894 -0.104786 0.084580 -0.104915 -0.089949 0.172654 0.00000 1.40652959e+00 -9.65264209e-01 6.90430498e-01 3.82320418e+02 -3.28659044e+00 2.35343144e+02 4.54993230e+00 4.49298153e+00 1.02407920e+02 -8.8985 -6.1015 -4.6643 0.0004 0.0006 0.0008 4.2775 18.2747 32.8727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.5463 18.2495 32.8386 47.6186 63.3217 71.7104 89.4345 92.4297 109.7849 140.5159 150.5679 180.7581 198.3842 203.6969 233.7123 261.8754 271.7702 313.4993 339.6698 343.4167 365.8168 388.1006 404.3371 415.2690 438.9015 477.4264 515.1377 521.9149 555.6527 589.6093 604.3410 635.5060 650.7983 662.7514 682.7445 698.1223 723.6950 735.1518 746.8121 791.5016 803.9001 819.6972 850.8531 862.7918 883.0218 905.3691 938.9372 959.5043 985.3759 990.1126 997.7316 1000.9518 1010.9797 1047.1501 1053.4566 1063.2519 1112.6395 1128.9142 1138.0062 1165.0748 1189.9871 1199.6078 1216.8803 1222.2626 1225.8418 1264.5939 1298.8970 1316.8108 1333.7210 1351.4945 1365.0656 1372.0374 1396.3877 1416.5528 1434.4164 1436.6648 1468.0395 1468.3533 1469.4208 1470.5388 1481.1958 1503.3039 1525.9855 1552.5335 1573.9441 1602.8051 1618.8804 1623.2786 2966.7123 2977.8575 2986.6143 3055.0079 3058.4828 3091.2410 3123.9228 3135.7305 3136.4975 3147.4487 3156.7425 3171.4052 3186.2017 3191.1085 1.0490 5.7180 5.6978 4.9211 4.7014 10.2893 4.7352 4.0373 5.1129 5.7237 4.6545 4.3265 4.0158 2.6788 1.6962 4.1979 3.9714 5.5928 9.5485 3.0807 6.6263 5.6553 2.9155 6.1276 4.0956 3.0374 5.7232 5.6790 4.1047 5.1609 5.9218 6.8992 3.7728 7.5985 5.6232 4.3708 6.3258 4.6778 3.6120 4.7408 3.6634 1.7249 1.6355 1.2469 7.0221 1.5363 1.3503 1.6600 1.4476 1.3689 1.3958 4.3596 3.0306 1.5929 3.3801 3.8199 1.2575 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