Gaussian 09 GINC-KIMIK2023 CBGUSER 000002280 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.23489999999975 2 1 AuxInfo=1/0/N:23,24,21,22,17,18,19,20,12,13,10,11,16,25,26,14,15,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,26.1/rA:42O1NNN2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3;s4s10;s5s11;s2s4;s3s5;s1s14s15;s10;s11;s17;s18;s12;s13;s19s21;s20s22;s6s8s19;s7s9s20;s2;s3;s17;s18;s21;s22;s23;s24;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21584.inp" -scrdir="/scratch/" chk=000002280.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000002280 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 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 24 16 10 14 27 11 15 28 12 14 13 15 25 35 36 26 37 38 25 39 40 26 41 42 12 17 13 18 21 22 16 16 19 29 20 30 23 25 24 26 23 31 24 32 33 34 1.2548 1.3713 1.3671 1.0114 1.3713 1.32 1.0125 1.376 1.3142 1.376 1.2705 1.343 1.0149 1.011 1.343 1.0149 1.0109 1.3432 1.0108 1.015 1.3432 1.0107 1.015 1.3922 1.3953 1.3921 1.3953 1.4052 1.405 1.4253 1.5099 1.3988 1.0812 1.3988 1.0813 1.3968 1.4471 1.3968 1.4471 1.4006 1.0854 1.4006 1.0855 1.0843 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 10 10 14 11 11 15 12 13 25 25 35 26 26 37 25 25 39 26 26 41 2 2 12 3 3 13 4 4 10 5 5 11 2 2 4 3 3 5 1 1 14 10 10 19 11 11 20 17 17 23 18 18 24 12 12 23 13 13 24 19 19 21 20 20 22 6 6 8 7 7 9 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 27 27 15 28 28 14 15 35 36 36 37 38 38 39 40 40 41 42 42 12 17 17 13 18 18 10 21 21 11 22 22 4 16 16 5 16 16 14 15 15 19 29 29 20 30 30 23 25 25 24 26 26 23 31 31 24 32 32 21 33 33 22 34 34 8 19 19 9 20 20 107.7793 126.0044 126.2163 104.7787 126.4521 128.7692 105.0458 101.8358 119.5536 124.113 116.3334 119.5526 124.1116 116.3359 124.2712 119.4947 116.2341 124.279 119.4977 116.2233 104.3926 132.2823 123.3251 104.3954 132.2885 123.3161 110.8241 130.0076 119.1683 110.822 130.0015 119.1765 111.9582 125.2999 122.7419 118.1681 122.2945 119.5374 121.4147 115.2448 123.3405 116.7403 118.9562 124.3036 116.746 118.9524 124.3016 121.2622 119.2949 119.4429 121.253 119.2947 119.4523 118.4958 120.9835 120.5207 118.4964 120.989 120.5146 121.0082 122.9953 115.9965 121.012 122.9856 116.0024 119.1618 120.4225 120.4156 119.1655 120.4247 120.4097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 14 14 27 27 10 10 27 27 15 15 28 28 11 11 28 28 14 14 12 12 15 15 13 13 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 2 2 17 17 2 2 12 12 3 3 18 18 3 3 13 13 4 4 10 10 5 5 11 11 2 2 4 4 3 3 5 5 10 10 29 29 11 11 30 30 17 17 25 25 17 17 23 23 18 18 26 26 18 18 24 24 12 12 31 31 13 13 32 32 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 14 14 13 13 15 15 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 21 21 21 21 22 22 22 22 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 23 23 23 23 24 24 24 24 12 17 12 17 4 16 4 16 13 18 13 18 5 16 5 16 10 21 2 16 11 22 3 16 8 19 8 19 9 20 9 20 6 19 6 19 7 20 7 20 4 21 4 21 19 29 19 29 5 22 5 22 20 30 20 30 23 31 23 31 24 32 24 32 1 15 1 15 1 14 1 14 23 25 23 25 24 26 24 26 21 33 21 33 6 8 6 8 22 34 22 34 7 9 7 9 19 33 19 33 20 34 20 34 -0.0065 -179.9931 -179.9925 0.0208 0.0061 -179.9546 179.992 0.0314 0.0045 179.9934 -179.9859 0.003 -0.0086 -179.967 179.9815 0.0231 -0.0016 -179.9925 -0.0027 179.9591 -0.0046 -179.9993 0.0083 179.9679 -0.049 -179.9648 179.952 0.0362 -0.0539 -179.9648 179.9539 0.0431 -179.9974 -0.0816 0.0311 179.9468 -179.9979 -0.0871 0.0424 179.9532 0.0051 179.9972 179.9933 -0.0147 179.9989 -0.0056 0.0144 -179.9901 0.0 179.9953 -179.9902 0.0052 -179.9921 0.0181 -0.0049 -179.9948 179.9996 -0.0004 0.0093 -179.9907 179.9895 -0.0059 -0.0048 179.9998 -0.0689 179.9615 179.9745 0.0049 -0.0143 179.9571 -179.9721 -0.0008 -0.0093 179.9821 179.9955 -0.0131 0.0046 179.9913 179.9939 -0.0195 0.005 -179.9954 -179.9864 0.0132 -0.0805 -179.9952 179.9111 -0.0036 -0.0048 179.9922 -179.9914 0.0056 -0.0805 -179.9903 179.9064 -0.0034 -0.0047 179.9956 179.9953 -0.0044 0.0047 -179.9924 -179.9999 0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 12968 LenP2D= 40662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.57D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00422 0.00893 0.01022 0.01464 0.01597 0.01924 0.01945 0.01973 0.02049 0.02054 0.02062 0.02073 0.02080 0.02086 0.02092 0.02109 0.02117 0.02119 0.02123 0.02130 0.02133 0.02139 0.02155 0.02166 0.02227 0.02235 0.02262 0.02369 0.02405 0.02442 0.02445 0.02447 0.02448 0.02460 0.02560 0.02724 0.03092 0.04012 0.04224 0.12268 0.15247 0.15811 0.15951 0.15967 0.15991 0.15992 0.15995 0.16000 0.16000 0.16002 0.16014 0.16037 0.16090 0.16100 0.16359 0.22299 0.22409 0.22626 0.23136 0.23530 0.23905 0.24062 0.24300 0.24667 0.24891 0.24943 0.24999 0.25011 0.25061 0.25124 0.25523 0.26380 0.29051 0.30645 0.31953 0.34891 0.35342 0.35364 0.35478 0.35550 0.35864 0.36557 0.38419 0.39002 0.39481 0.40082 0.40977 0.41733 0.42098 0.42364 0.44166 0.45091 0.45149 0.45161 0.45181 0.45256 0.45320 0.45430 0.45607 0.45725 0.45804 0.45818 0.45835 0.45889 0.45910 0.46171 0.46322 0.47210 0.47872 0.49622 0.51895 0.52806 0.55685 0.56383 0.56514 0.57088 0.57359 0.60114 0.68140 0.81560 RFO step: Lambda=-4.88221939D-08. 1 2 0.00148371 0.00000087 0.00000048 0.00000002 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 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.41285 2.62371 2.65377 1.93323 2.62371 2.65376 1.93324 2.64135 2.55640 2.64134 2.55649 2.55566 1.93265 1.92829 2.55568 1.93265 1.92828 2.55309 1.92930 1.93254 2.55309 1.92930 1.93254 2.74119 2.65697 2.74124 2.65697 2.67706 2.67706 2.79553 2.79556 2.68367 2.06935 2.68369 2.06935 2.71844 2.79257 2.71841 2.79258 2.64814 2.06508 2.64813 2.06508 2.07000 2.07000 1.87284 2.26206 2.14828 1.87285 2.26202 2.14832 1.82423 1.82419 2.14629 2.09203 2.04313 2.14626 2.09207 2.04313 2.09147 2.14736 2.04392 2.09149 2.14735 2.04391 1.82746 2.32323 2.13242 1.82745 2.32325 2.13241 1.93150 2.25342 2.09826 1.93153 2.25339 2.09826 1.96873 2.04903 2.26543 1.96874 2.04904 2.26540 2.07456 2.07454 2.13408 2.03456 2.12491 2.12152 2.03456 2.12493 2.12150 2.12433 2.08270 2.07614 2.12432 2.08276 2.07609 2.06012 2.09938 2.12362 2.06011 2.09941 2.12359 2.11665 2.08834 2.07644 2.11668 2.08840 2.07636 2.09745 2.09552 2.09021 2.09744 2.09557 2.09017 -0.00593 -3.13458 3.13692 0.00827 0.00463 -3.13704 -3.13812 0.00339 -0.00583 -3.13432 3.13763 0.00914 0.00447 -3.13689 -3.13883 0.00299 -0.00287 3.13365 -0.00102 3.14066 -0.00294 3.13350 -0.00088 3.14044 -0.13130 3.00864 2.94527 -0.19798 -0.13132 3.00872 2.94521 -0.19793 2.97334 -0.16661 -0.13554 3.00770 2.97357 -0.16648 -0.13550 3.00764 0.00561 -3.13143 3.13604 -0.00099 3.12208 0.05070 -0.00473 -3.07611 0.00559 -3.13138 3.13588 -0.00109 3.12199 0.05057 -0.00463 -3.07605 -3.12985 0.02419 0.00625 -3.12289 -3.12976 0.02430 0.00626 -3.12286 -0.00135 3.14018 3.14015 -0.00151 -0.00018 3.14148 -3.14149 0.00016 0.00529 -3.13051 3.07681 -0.05898 0.00526 -3.13054 3.07682 -0.05897 -0.00008 3.07729 3.13573 -0.07008 -0.62866 2.51128 2.51857 -0.62467 -0.00014 3.07727 3.13568 -0.07010 -0.62855 2.51149 2.51867 -0.62447 -0.00575 -3.08356 3.12321 0.04541 -0.00568 -3.08352 3.12326 0.04542 0.00000 0.00003 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 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-0.00005 -0.00019 -0.00020 -0.00003 -0.00003 0.00020 0.00004 0.00008 -0.00007 -0.00020 -0.00020 -0.00005 -0.00005 -0.00002 0.00002 0.00003 0.00007 -0.00006 -0.00004 0.00013 0.00015 0.00105 0.00114 0.00149 0.00158 0.00052 0.00044 0.00082 0.00073 0.00012 0.00008 0.00012 0.00008 0.00011 0.00008 0.00011 0.00008 -0.00014 -0.00005 -0.00010 -0.00001 0.00018 0.00019 0.00014 0.00015 -0.00005 -0.00009 -0.00002 -0.00006 0.00022 0.00006 0.00019 0.00003 0.00006 -0.00003 0.00003 -0.00007 -0.00008 -0.00004 -0.00009 -0.00005 -0.00002 0.00005 0.00001 0.00000 0.00004 0.00006 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00005 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00001 0.00007 -0.00001 0.00005 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00003 0.00001 0.00002 0.00005 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00006 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00003 -0.00009 0.00008 0.00001 -0.00007 0.00007 0.00000 0.00008 0.00026 0.00059 0.00077 -0.00030 0.00025 -0.00077 -0.00022 -0.00013 0.00004 0.00034 0.00052 0.00005 0.00035 -0.00039 -0.00009 -0.00031 -0.00023 0.00038 -0.00026 -0.00015 -0.00001 0.00006 -0.00028 -0.00029 -0.00031 -0.00026 -0.00028 -0.00021 -0.00041 -0.00014 -0.00035 -0.00019 -0.00017 -0.00029 -0.00027 -0.00043 -0.00022 -0.00032 -0.00011 0.00014 0.00006 -0.00001 -0.00009 -0.00011 -0.00013 0.00009 0.00007 0.00018 0.00005 0.00003 -0.00010 -0.00014 -0.00009 0.00006 0.00011 -0.00010 -0.00007 0.00000 0.00003 -0.00009 -0.00010 0.00007 0.00006 0.00121 0.00110 0.00186 0.00175 0.00055 0.00066 0.00090 0.00101 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00007 0.00003 -0.00006 0.00004 0.00030 0.00028 0.00029 0.00027 -0.00004 -0.00002 -0.00005 -0.00003 0.00038 0.00018 0.00039 0.00018 0.00008 -0.00003 0.00005 -0.00006 0.00000 -0.00002 0.00001 -0.00001 2.41284 2.62376 2.65378 1.93323 2.62375 2.65383 1.93324 2.64135 2.55642 2.64133 2.55650 2.55572 1.93266 1.92829 2.55572 1.93265 1.92828 2.55310 1.92931 1.93255 2.55310 1.92931 1.93255 2.74122 2.65696 2.74125 2.65697 2.67706 2.67707 2.79557 2.79555 2.68373 2.06935 2.68374 2.06935 2.71841 2.79255 2.71840 2.79254 2.64815 2.06509 2.64815 2.06508 2.07001 2.07001 1.87284 2.26206 2.14828 1.87282 2.26204 2.14832 1.82424 1.82419 2.14625 2.09205 2.04316 2.14623 2.09208 2.04315 2.09151 2.14734 2.04390 2.09152 2.14734 2.04389 1.82745 2.32323 2.13243 1.82745 2.32322 2.13244 1.93150 2.25342 2.09826 1.93155 2.25339 2.09824 1.96872 2.04903 2.26544 1.96874 2.04905 2.26539 2.07459 2.07457 2.13402 2.03455 2.12495 2.12149 2.03454 2.12496 2.12149 2.12431 2.08275 2.07611 2.12431 2.08280 2.07607 2.06011 2.09938 2.12362 2.06011 2.09941 2.12359 2.11668 2.08836 2.07639 2.11671 2.08840 2.07633 2.09736 2.09560 2.09023 2.09737 2.09564 2.09018 -0.00584 -3.13432 3.13752 0.00904 0.00433 -3.13679 -3.13889 0.00317 -0.00596 -3.13428 3.13797 0.00966 0.00452 -3.13654 -3.13922 0.00290 -0.00319 3.13342 -0.00065 3.14041 -0.00309 3.13350 -0.00082 3.14016 -0.13159 3.00833 2.94501 -0.19826 -0.13152 3.00831 2.94507 -0.19828 2.97315 -0.16677 -0.13583 3.00744 2.97315 -0.16670 -0.13582 3.00752 0.00575 -3.13136 3.13604 -0.00108 3.12197 0.05057 -0.00464 -3.07604 0.00577 -3.13133 3.13591 -0.00119 3.12185 0.05048 -0.00457 -3.07594 -3.12995 0.02412 0.00625 -3.12286 -3.12985 0.02421 0.00633 -3.12280 -0.00014 3.14128 -3.14117 0.00025 0.00037 -3.14105 -3.14059 0.00117 0.00527 -3.13053 3.07682 -0.05898 0.00527 -3.13052 3.07679 -0.05900 -0.00016 3.07733 3.13567 -0.07003 -0.62837 2.51156 2.51886 -0.62441 -0.00019 3.07724 3.13563 -0.07013 -0.62817 2.51167 2.51906 -0.62428 -0.00567 -3.08359 3.12326 0.04535 -0.00568 -3.08354 3.12327 0.04540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.007203 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069191e-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 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 24 16 10 14 27 11 15 28 12 14 13 15 25 35 36 26 37 38 25 39 40 26 41 42 12 17 13 18 21 22 16 16 19 29 20 30 23 25 24 26 23 31 24 32 33 34 1.2768 1.3884 1.4043 1.023 1.3884 1.4043 1.023 1.3977 1.3528 1.3977 1.3528 1.3524 1.0227 1.0204 1.3524 1.0227 1.0204 1.351 1.0209 1.0227 1.351 1.0209 1.0227 1.4506 1.406 1.4506 1.406 1.4166 1.4166 1.4793 1.4793 1.4201 1.0951 1.4201 1.0951 1.4385 1.4778 1.4385 1.4778 1.4013 1.0928 1.4013 1.0928 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 10 10 14 11 11 15 12 13 25 25 35 26 26 37 25 25 39 26 26 41 2 2 12 3 3 13 4 4 10 5 5 11 2 2 4 3 3 5 1 1 14 10 10 19 11 11 20 17 17 23 18 18 24 12 12 23 13 13 24 19 19 21 20 20 22 6 6 8 7 7 9 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 27 27 15 28 28 14 15 35 36 36 37 38 38 39 40 40 41 42 42 12 17 17 13 18 18 10 21 21 11 22 22 4 16 16 5 16 16 14 15 15 19 29 29 20 30 30 23 25 25 24 26 26 23 31 31 24 32 32 21 33 33 22 34 34 8 19 19 9 20 20 107.3057 129.6067 123.0875 107.3062 129.6042 123.0896 104.5209 104.5186 122.9734 119.8647 117.0628 122.9715 119.8666 117.0629 119.8321 123.0347 117.1081 119.8337 123.0341 117.1074 104.706 133.1113 122.1787 104.7053 133.1126 122.178 110.6666 129.1112 120.2216 110.6683 129.1097 120.2214 112.7996 117.4007 129.7997 112.8005 117.4016 129.7979 118.8637 118.8623 122.274 116.5715 121.7485 121.5539 116.5717 121.7494 121.5529 121.7151 119.33 118.954 121.7147 119.3332 118.9513 118.0361 120.2854 121.6745 118.0359 120.2873 121.6728 121.2754 119.653 118.9713 121.2767 119.6562 118.9669 120.1751 120.0644 119.7604 120.1743 120.0676 119.7581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 14 14 27 27 10 10 27 27 15 15 28 28 11 11 28 28 14 14 12 12 15 15 13 13 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 2 2 17 17 2 2 12 12 3 3 18 18 3 3 13 13 4 4 10 10 5 5 11 11 2 2 4 4 3 3 5 5 10 10 29 29 11 11 30 30 17 17 25 25 17 17 23 23 18 18 26 26 18 18 24 24 12 12 31 31 13 13 32 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 14 14 13 13 15 15 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 21 21 21 21 22 22 22 22 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 23 23 23 23 24 24 24 12 17 12 17 4 16 4 16 13 18 13 18 5 16 5 16 10 21 2 16 11 22 3 16 8 19 8 19 9 20 9 20 6 19 6 19 7 20 7 20 4 21 4 21 19 29 19 29 5 22 5 22 20 30 20 30 23 31 23 31 24 32 24 32 1 15 1 15 1 14 1 14 23 25 23 25 24 26 24 26 21 33 21 33 6 8 6 8 22 34 22 34 7 9 7 9 19 33 19 33 20 34 20 -0.3396 -179.5984 179.7325 0.4737 0.2653 -179.7392 -179.8009 0.1945 -0.3338 -179.5831 179.773 0.5237 0.2563 -179.7305 -179.8419 0.1712 -0.1647 179.5447 -0.0586 179.9467 -0.1687 179.5364 -0.0506 179.9341 -7.523 172.3823 168.7514 -11.3433 -7.524 172.3871 168.7482 -11.3407 170.3597 -9.5458 -7.7659 172.3286 170.373 -9.5383 -7.7638 172.3249 0.3215 -179.4176 179.6821 -0.057 178.8817 2.9047 -0.2712 -176.2482 0.3202 -179.4149 179.6728 -0.0624 178.8769 2.8977 -0.2653 -176.2445 -179.327 1.386 0.3583 -178.9287 -179.322 1.3925 0.3586 -178.9268 -0.0773 179.9192 -180.0827 -0.0862 -0.0102 -180.0067 -179.9944 0.0092 0.3029 -179.3648 176.2884 -3.3793 0.3013 -179.3667 176.289 -3.379 -0.0048 176.316 179.6641 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 332.23489999999975 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0.13795 1.17448 0.81393 0.78909 0.21773 0.95505 0.84661 0.72457 0.03819 -0.02156 0.13866 0.48222 0.16045 0.47793 0.15512 0.52117 0.25800 0.52148 0.25922 0.51105 0.20149 0.51156 0.20332 0.52085 0.26507 0.52118 0.26603 0.48594 0.14687 0.48548 0.12893 0.48620 0.14793 0.48567 0.12963 0.48358 0.12552 0.48612 0.14759 0.48375 0.12621 0.48643 0.14871 -0.7084 1.6898 -0.0010 1.8323 349.8737 -98.7290 -152.5090 -0.1582 0.0748 0.0032 316.9952 -131.6075 -185.3876 -0.1582 0.0748 0.0032 -32.6835 59.3018 -0.0021 -1.9446 223.7700 -0.0183 -0.2248 -9.1330 -0.0063 -0.1297 11824.0414 -1403.9954 -152.2342 -9.4297 6.5283 -0.4169 0.0271 -0.1540 -0.0042 -1672.6766 -3612.8730 -325.9505 0.0409 -0.0282 -0.8185 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 0 0 0 0 0 0 332.23489999999975 AuxInfo=1/0/N:23,24,21,22,17,18,19,20,12,13,10,11,16,25,26,14,15,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,26.1/rA:42O1NNN2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3;s4s10;s5s11;s2s4;s3s5;s1s14s15;s10;s11;s17;s18;s12;s13;s19s21;s20s22;s6s8s19;s7s9s20;s2;s3;s17;s18;s21;s22;s23;s24;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.744982 0.000000 2.744988 4.926809 0.000000 3.664172 2.296621 4.535357 0.000000 3.664208 4.535359 2.296670 3.104422 0.000000 8.070623 5.433565 10.319002 6.444278 9.487746 0.000000 8.070678 10.319360 5.433710 9.488030 6.444419 15.674834 0.000000 8.850243 6.119464 10.762814 6.463953 9.548861 2.343309 15.878272 0.000000 8.850435 10.762571 6.119521 9.548621 6.463868 15.877151 2.343303 15.979065 0.000000 4.110481 1.388407 6.069539 2.342863 5.242815 4.318589 11.373657 4.795082 11.649646 0.000000 4.110484 6.069542 1.388406 5.242829 2.342907 11.373254 4.318697 11.650003 4.795117 7.086066 0.000000 4.504517 2.248196 5.839114 1.397744 4.500277 5.124838 10.878640 5.078222 10.934669 1.450576 6.623645 0.000000 4.504519 5.839099 2.248207 4.500276 1.397739 10.878262 5.124946 10.935011 5.078154 6.623621 1.450604 5.894435 0.000000 2.375355 1.404312 3.839031 1.352790 3.142307 6.547479 9.129494 6.942404 9.456344 2.249390 4.839499 2.175299 4.472712 0.000000 2.375352 3.839027 1.404310 3.142308 1.352837 9.129213 6.547636 9.456533 6.942373 4.839493 2.249394 4.472729 2.175298 2.591140 0.000000 1.276828 2.464271 2.464296 2.565238 2.565277 7.864182 7.864366 8.380690 8.380712 3.633798 3.633823 3.636175 3.636187 1.479330 1.479348 0.000000 5.285097 2.563739 7.430086 3.672816 6.643337 2.947272 12.762928 3.652813 13.053296 1.406010 8.480841 2.500675 8.027348 3.641418 6.231975 4.973525 0.000000 5.285117 7.430093 2.563750 6.643347 3.672846 12.762451 2.947378 13.053726 3.652886 8.480841 1.406010 8.027368 2.500692 6.231982 3.641423 4.973558 9.871185 0.000000 6.504797 3.762401 8.409199 4.195707 7.296727 2.452587 13.612791 2.447678 13.735980 2.404158 9.334157 2.814103 8.694033 4.571215 7.116312 6.010621 1.420136 10.739474 0.000000 6.504823 8.409196 3.762418 7.296732 4.195718 13.612274 2.452636 13.736461 2.447652 9.334140 2.404172 8.694038 2.814113 7.116309 4.571221 6.010652 10.739459 1.420149 11.479858 0.000000 5.916461 3.594465 7.076194 2.541410 5.465218 4.867164 11.893927 4.314299 11.773329 2.485908 7.721043 1.416641 6.815847 3.566809 5.679928 4.999154 2.912622 9.106064 2.475120 9.627775 0.000000 5.916463 7.076172 3.594472 5.465220 2.541388 11.893506 4.867230 11.773746 4.314139 7.721009 2.485928 6.815840 1.416639 5.679905 3.566808 4.999162 9.106036 2.912631 9.627765 2.475120 7.540837 0.000000 6.765992 4.158369 8.254350 3.759384 6.794778 3.671435 13.214896 2.942414 13.149014 2.805509 8.999730 2.415947 8.164822 4.541369 6.882106 6.019331 2.496815 10.397101 1.438538 10.978905 1.401335 8.932060 0.000000 6.765991 8.254319 4.158364 6.794769 3.759364 13.214395 3.671456 13.149481 2.942249 8.999687 2.805510 8.164806 2.415940 6.882077 4.541356 6.019335 10.397062 2.496808 10.978884 1.438523 8.932052 1.401332 10.319540 0.000000 7.782979 5.048817 9.825999 5.672968 8.772569 1.352400 15.068111 1.351039 15.211706 3.764335 10.787594 4.291306 10.170104 5.989655 8.558517 7.397993 2.501308 12.191355 1.477762 12.952213 3.808737 11.102665 2.512254 12.456003 0.000000 7.783057 9.826021 5.048877 8.772579 5.672986 15.067548 1.352405 15.212240 1.351037 10.787592 3.764378 10.170113 4.291321 8.558535 5.989688 7.398059 12.191353 2.501365 12.952217 1.477768 11.102668 3.808713 12.456019 2.512211 14.423217 0.000000 2.459029 1.023023 5.020555 3.257757 5.082935 5.670987 10.428722 6.627936 11.043280 2.187525 6.287514 3.256377 6.285560 2.141787 4.158521 2.682686 3.010941 7.580951 4.365952 8.680722 4.565906 7.604281 4.987743 8.687961 5.491605 10.044133 0.000000 2.459078 5.020595 1.023025 5.082958 3.257821 10.428430 5.671047 11.043479 6.628080 6.287551 2.187503 6.285608 3.256387 4.158564 2.141808 2.682748 7.580980 3.010926 8.680757 4.365951 7.604333 4.565909 8.688023 4.987726 10.044132 5.491658 4.903701 0.000000 5.451292 2.932652 7.848077 4.532113 7.343777 2.736482 13.242596 3.952431 13.671517 2.190049 9.000637 3.499251 8.697366 4.228556 6.763919 5.392067 1.095054 10.362030 2.200800 11.327917 4.006450 9.857035 3.493790 11.099772 2.740924 12.753532 3.009521 7.861372 0.000000 5.451357 7.848089 2.932684 7.343787 4.532161 13.242075 2.736578 13.671918 3.952570 9.000635 2.190058 8.697382 3.499275 6.763936 4.228578 5.392126 10.362019 1.095053 11.327917 2.200802 9.857053 4.006459 11.099797 3.493777 12.753507 2.740989 7.861354 3.009538 10.756393 0.000000 6.474083 4.429443 7.236178 2.853066 5.363849 5.807917 11.728600 5.007267 11.436306 3.479271 7.693997 2.182317 6.628364 4.101425 5.834533 5.418039 4.005275 9.035678 3.474514 9.400185 1.092796 7.162964 2.183156 8.564218 4.694251 10.857550 5.438425 7.884503 5.099210 9.873253 0.000000 6.474112 7.236198 4.429473 5.363900 2.853067 11.728270 5.807954 11.436773 5.007025 7.694007 3.479305 6.628402 2.182335 5.834550 4.101459 5.418078 9.035698 4.005283 9.400224 3.474496 7.163009 1.092794 8.564271 2.183134 10.857605 4.694189 7.884493 5.438452 9.873281 5.099217 6.645751 0.000000 7.835506 5.250707 9.210265 4.678651 7.613722 3.933468 14.039154 2.699707 13.860162 3.899568 9.877299 3.409229 8.951390 5.572364 7.820823 7.042937 3.478166 11.261435 2.197383 11.757722 2.156541 9.606674 1.095396 11.005871 2.718484 13.229098 6.080300 9.693324 4.388476 12.010636 2.506260 9.138835 0.000000 7.835482 9.210218 5.250701 7.613683 4.678591 14.038628 3.933511 13.860655 2.699512 9.877235 3.899573 8.951345 3.409196 7.820769 5.572333 7.042918 11.261380 3.478189 11.757683 2.197407 9.606633 2.156493 11.005843 1.095399 13.229073 2.718473 9.693249 6.080285 12.010602 4.388498 9.138743 2.506156 11.621995 0.000000 8.995574 6.393437 11.299792 7.453846 10.500288 1.022717 16.667140 2.609909 16.894661 5.310336 12.372034 6.127115 11.891173 7.541479 10.125612 8.840245 3.920721 13.758734 3.400891 14.622001 5.812773 12.908712 4.552444 14.230420 2.092955 16.075793 6.566541 11.380552 3.588156 14.221853 6.718108 12.737353 4.666896 15.053914 0.000000 7.514812 4.986300 9.823462 6.182666 9.130048 1.020409 15.218369 3.259473 15.429404 4.014546 10.916914 4.956002 10.500881 6.149324 8.688351 7.389079 2.728869 12.287498 2.638908 13.183492 4.915996 11.565696 3.907535 12.853469 2.060236 14.621133 5.133735 9.881591 2.385756 12.719747 5.900392 11.466021 4.344628 13.711727 1.742637 0.000000 8.995719 11.300150 6.393628 10.500545 7.453977 16.667068 1.022713 16.895746 2.609867 12.372413 5.310466 11.891512 6.127208 10.125892 7.541655 8.840467 13.759180 3.920856 14.622469 3.400919 12.909073 5.812788 14.230858 4.552408 16.076304 2.092938 11.380869 6.566689 14.222357 3.588331 12.737613 6.718074 15.054364 4.666857 17.658173 16.195311 0.000000 7.514764 9.824131 4.986483 9.130605 6.182928 15.218956 1.020404 15.431077 3.259472 10.917708 4.014693 10.501630 4.956209 8.688876 6.149579 7.389340 12.288439 2.728983 13.184518 2.639005 11.566542 4.916185 12.854460 3.907655 14.622252 2.060255 9.882132 5.133719 12.720739 2.385781 11.466755 5.900577 13.712767 4.344773 16.195991 14.777208 1.742629 0.000000 8.835149 6.150907 10.569979 6.208940 9.225890 3.261579 15.535780 1.020942 15.611191 4.818652 11.378212 4.870046 10.588687 6.818028 9.238474 8.263425 3.884919 12.772287 2.628685 13.385176 3.969996 11.353614 2.702291 12.734958 2.059116 14.857392 6.756661 10.918248 4.361695 13.440285 4.529051 10.961687 2.329838 13.400412 3.612380 4.104751 16.557589 15.091238 0.000000 9.785767 7.055963 11.757639 7.474856 10.564726 2.610550 16.895705 1.022658 16.992818 5.751532 12.660455 6.084779 11.952095 7.929759 10.459615 9.359697 4.538265 14.064811 3.397239 14.754336 5.301737 12.787502 3.914731 14.165267 2.092258 16.230340 7.506354 12.016315 4.693361 14.672809 5.952255 12.439210 3.546200 14.871191 2.471779 3.608915 17.912521 16.445246 1.743462 0.000000 8.835468 10.569517 6.150986 9.225438 6.208785 15.534204 3.261595 15.610672 1.020939 11.377549 4.818706 10.588041 4.869925 9.238119 6.817965 8.263431 12.771485 3.885029 13.384263 2.628655 11.352821 3.969720 12.734058 2.702014 14.856383 2.059127 10.917891 6.756907 13.439512 4.361908 10.960849 4.528644 13.399454 2.329421 16.556028 15.089153 3.612364 4.104774 15.245087 16.616176 0.000000 9.785967 11.757441 7.056037 10.564509 7.474773 16.894618 2.610525 16.992897 1.022656 12.660143 5.751573 11.951787 6.084710 10.459458 7.929741 9.359735 14.064434 4.538346 14.753903 3.397212 12.787115 5.301569 14.164839 3.914564 16.229861 2.092248 12.016160 7.506512 14.672469 4.693520 12.438763 5.951991 14.870732 3.545993 17.911474 16.443583 2.471712 3.608883 16.616792 18.007577 1.743452 0.000000 0.8902470 0.0587135 0.0555161 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= 259 260 260 260 260 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 12688 LenP2D= 39679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.95D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1168.33895797563 -1168.37338471273 -0.034426737095 -1168.21747823925 0.155906473480 -1168.48800917860 -0.270530939357 -1168.62043901478 -0.132429836180 -1168.67564456244 -0.055205547652 -1168.68109417573 -0.005449613294 -1168.68200036359 -0.000906187860 -1168.68207947046 -0.000079106873 -1168.68209607679 -0.000016606326 -1168.68209893758 -0.000002860791 -1168.68207324584 0.000025691745 -1168.68207294161 0.000000304226 -1168.68207360276 -0.000000661151 -1168.68207384110 -0.000000238338 -1168.68207394566 -0.000000104561 -1168.68207394874 -0.000000003079 -1168.68207394895 -0.000000000209 -1168.68207394901 -0.000000000061 -1168.68207394899 0.000000000022 -1168.68207395 20 1.165459967266e+03 -6.829299602541e+03 2.423397614026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78705130e-01 6.64820419e-01 -4.00001854e-04 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 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007649727 -0.032163073 -0.000011682 -0.013022677 -0.034315208 -0.000010943 0.046766610 -0.039631453 -0.000012386 0.001649335 0.045855782 0.000007741 0.013126774 0.085309981 -0.000030053 -0.013955435 0.003335932 0.000035798 0.014495491 0.003026180 -0.000041655 -0.013364601 -0.004506851 0.000039424 0.014032724 -0.004155957 -0.000047653 -0.022161292 -0.024615078 0.000029536 0.038655866 -0.020207432 0.000016365 0.004894929 0.037653349 -0.000004653 0.008497580 0.052040071 -0.000003127 0.007025687 0.006283200 -0.000045960 -0.121388327 -0.057827716 0.000043872 0.047022741 -0.021479650 0.000030092 0.009989633 -0.008023758 -0.000013832 -0.012247283 -0.007571325 -0.000021291 -0.008907124 -0.012394344 0.000050703 0.010237086 -0.010971044 -0.000036167 -0.004770903 0.010119198 0.000010500 0.005106671 0.008355966 0.000004997 0.027173996 0.019973624 0.000012548 -0.026036779 0.019284934 -0.000022900 -0.000497234 0.000410936 -0.000152932 -0.001159341 0.000605612 0.000165899 0.002969157 -0.010018338 0.000002256 -0.006190978 -0.008164710 -0.000003562 -0.004889752 -0.006907870 0.000011315 0.004817364 -0.006905321 -0.000007225 0.003707498 0.003737472 0.000003691 -0.003725072 0.003681855 0.000001413 -0.003655289 0.004830789 -0.000009371 0.003826841 0.004890849 0.000004170 -0.006930248 -0.004168951 -0.000001981 0.003828609 -0.003165562 0.000000036 0.006811337 -0.004147528 0.000003095 -0.003887055 -0.003084219 0.000000522 0.005179893 0.003493140 0.000013863 -0.006828377 0.004094968 -0.000001715 -0.005277421 0.003372681 -0.000013479 0.006729093 0.004068870 0.000004731 0.121388327 0.019672510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1168.73784260592 -1168.73786848457 -0.000025878652 -1168.73786849650 -0.000000011924 -1168.73786857685 -0.000000080348 -1168.73786862763 -0.000000050783 -1168.73786863549 -0.000000007863 -1168.73786863576 -0.000000000269 -1168.73786863578 -0.000000000019 -1168.73786863583 -0.000000000048 -1168.73786864 9 1.163350032449e+03 -6.733860297191e+03 2.377359526107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.958060 -14.267380 -14.267377 -14.266758 -14.266755 -14.249857 -14.249849 -14.190842 -14.190832 -10.252017 -10.252013 -10.198506 -10.171137 -10.171115 -10.155279 -10.155275 -10.143405 -10.143403 -10.133901 -10.133898 -10.130566 -10.130561 -10.115208 -10.115206 -10.107770 -10.107767 -1.162161 -1.140489 -1.140298 -1.138416 -1.129791 -1.054034 -1.054032 -1.009775 -1.007792 -0.986016 -0.985511 -0.911477 -0.902943 -0.888166 -0.887969 -0.854734 -0.833354 -0.811535 -0.793662 -0.775826 -0.772773 -0.765427 -0.758129 -0.745095 -0.744050 -0.735243 -0.726862 -0.711235 -0.693946 -0.681635 -0.681568 -0.677628 -0.658824 -0.655789 -0.647815 -0.619483 -0.611974 -0.608884 -0.608565 -0.599741 -0.598505 -0.596709 -0.594824 -0.583337 -0.580572 -0.564800 -0.549790 -0.546040 -0.542243 -0.523177 -0.522996 -0.510873 -0.499957 -0.477138 -0.475289 -0.474406 -0.474396 -0.422261 -0.421784 -0.419278 -0.419178 -0.410555 -0.408551 -0.398397 -0.322062 -0.296431 -0.281692 -0.246838 -0.233235 -0.213065 -0.206222 -0.188456 -0.169756 -0.169421 -0.130912 -0.130778 -0.126528 -0.126115 -0.123025 -0.117553 -0.107105 -0.105819 -0.104965 -0.095332 -0.093476 -0.080155 -0.079924 -0.063919 -0.050125 -0.048930 -0.039121 -0.038199 -0.031940 -0.031177 -0.024494 -0.022180 -0.014660 -0.001970 0.002780 0.005538 0.006998 0.009160 0.016958 0.024436 0.040035 0.040746 0.057112 0.057340 0.068459 0.070862 0.075577 0.083750 0.083969 0.094081 0.099456 0.106868 0.110525 0.113442 0.126009 0.131576 0.138530 0.139175 0.140242 0.144000 0.145645 0.148722 0.154424 0.160879 0.162676 0.168563 0.172372 0.175274 0.181846 0.186175 0.189677 0.197727 0.198882 0.203400 0.209933 0.210998 0.216036 0.219548 0.223284 0.226655 0.228798 0.235514 0.235783 0.239053 0.242193 0.249406 0.261906 0.265327 0.267005 0.273217 0.274386 0.277374 0.294781 0.294909 0.305285 0.314292 0.324692 0.326984 0.327849 0.333352 0.346212 0.356722 0.378750 0.390277 0.403374 0.410499 0.416083 0.421276 0.432822 0.439480 0.440880 0.453836 0.458321 0.469199 0.475684 0.476720 0.483982 0.500227 0.503895 0.549305 0.553332 0.563239 0.567080 0.567592 0.583319 0.605105 0.613682 0.618777 0.630591 0.639387 0.647840 0.680585 0.693312 0.695609 0.715370 0.723081 0.723773 0.729136 0.730272 0.752476 0.775302 0.778092 0.780789 0.799769 0.801254 0.826283 0.832140 0.844508 0.845253 0.862894 0.871200 0.873946 0.874049 0.883378 0.891779 0.911658 0.920046 0.928112 0.947831 0.973612 1.013284 1.014885 1.036614 1.038871 1.045203 1.122576 1.149618 1.243118 1.243384 1.248576 1.254252 1.274907 1.310354 1.318239 1.404766 1.523318 22.061909 22.143882 22.253467 22.271343 22.278334 22.358364 22.360517 22.386991 22.387126 22.407198 22.432295 22.438413 22.447579 22.508693 22.510559 22.567867 22.569804 31.172000 31.172310 31.260415 31.260450 31.294188 31.313829 31.373133 31.394529 41.357019 29.116989 22.045387 22.045387 22.045358 22.045358 22.043485 22.043850 22.045475 22.045873 15.957728 15.958160 15.954029 15.951978 15.954210 15.953244 15.953364 15.954519 15.954653 15.952302 15.952526 15.953916 15.954348 15.954902 15.954976 15.954107 15.954394 2.284874 1.891190 1.907257 1.810117 2.112072 2.048584 2.048582 2.100338 2.102029 1.570239 1.560728 1.747247 1.716183 1.668448 1.691796 1.726848 1.763637 1.754910 1.537076 1.541721 1.525335 1.605018 1.636375 1.516272 1.528416 1.498352 1.526118 1.634861 1.474113 1.565293 1.568503 1.557245 1.623192 1.523532 1.608915 1.552896 1.270704 1.342434 1.565099 1.491710 1.299135 1.408926 1.185615 1.438118 1.570797 2.048856 1.581652 1.362474 1.868952 1.423470 1.431025 1.179914 1.436969 1.394482 1.385275 1.771622 1.770717 1.567119 1.868933 2.336175 1.363526 1.449306 1.487337 2.145844 1.890553 1.763627 1.915874 1.596050 1.540469 1.841330 1.826135 1.938610 1.337205 1.345761 1.467563 1.458457 1.346677 1.343774 2.179832 1.524112 1.456306 1.561357 1.577205 1.351978 1.413121 1.672360 1.684579 2.067566 1.791241 1.478871 1.461605 1.776099 2.013708 1.529896 1.442874 1.606920 1.331927 1.555095 1.322272 1.387178 1.661598 1.586911 2.058346 2.306259 1.400618 1.415081 1.163001 1.152971 1.804153 1.664178 1.262499 1.380459 1.953670 1.664163 1.739037 1.863482 1.808409 1.821364 1.706831 1.710990 1.602737 1.981962 1.783692 1.510205 1.742692 2.049012 1.867473 1.971248 1.690036 1.812690 2.140819 1.861209 1.593081 2.122249 1.645388 1.957368 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13257 0.85909 0.97892 0.88139 1.34474 1.04382 0.96302 0.44923 0.19645 0.35202 1.15915 0.83104 0.83155 0.74661 0.96933 1.02209 1.12710 0.11074 0.20362 0.43357 1.15915 0.83104 0.83155 0.74661 0.96934 1.02208 1.12709 0.11078 0.20358 0.43356 1.15989 0.83009 0.89906 0.79380 1.00515 1.03507 0.84388 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0.13033 0.47984 0.14918 0.47817 0.13033 0.47984 0.14918 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 37 38 39 40 41 42 O N N N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.201255 -0.434795 -0.434778 0.057644 0.057613 -0.593483 -0.593489 -0.589872 -0.589888 0.311991 0.311989 0.007458 0.007455 0.103612 0.103615 -0.017378 -0.507160 -0.507135 0.391858 0.391902 -0.304139 -0.304167 -0.386876 -0.386874 0.325072 0.325079 0.368644 0.368646 0.278728 0.278715 0.290383 0.290383 0.268947 0.268927 0.370748 0.388080 0.370747 0.388079 0.391502 0.370987 0.391499 0.370985 2.00000 -8.42237066e-03 -9.98581597e-02 -3.80857981e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0214 -0.2538 -0.0097 0.2549 387.8251 -112.5453 -142.4363 0.3346 -0.6253 0.0333 343.5439 -156.8264 -186.7174 0.3346 -0.6253 0.0333 -2.8330 1.9570 -0.0911 0.6572 110.7413 -0.3444 0.0747 -14.7659 -0.1366 -101.4951 14666.6234 -1268.8684 -223.9796 13.8031 -214.1927 -3.8972 -0.4510 -18.7041 -0.5056 -2493.2811 -3276.6675 -267.4070 1.1991 -56.3212 -1.8554 0 -1168.7378686 4.004E-9 1.805E-5 255.4164659,-116.5966155,-138.8198504,0.2487897,-0.4648963,0.0247677 C01 [X(C17H16N8O1)] 0.0001361 -0.3223418 -0.0041616 @ -0.000001874 0.000004640 -0.000013173 0.000018983 -0.000025603 0.000035840 -0.000017558 -0.000022546 -0.000027174 0.000006971 0.000031962 -0.000043115 -0.000006927 -0.000013480 0.000016076 -0.000029634 -0.000021956 -0.000015939 0.000024991 -0.000015723 0.000006147 -0.000002966 -0.000001442 0.000000992 0.000009985 -0.000000560 -0.000000068 -0.000057435 0.000003263 -0.000024087 0.000051589 0.000023736 0.000022055 0.000005757 0.000016840 0.000005989 0.000001582 0.000011540 -0.000010426 -0.000013842 -0.000005443 0.000035131 0.000004112 0.000021469 -0.000004335 0.000012904 -0.000034804 0.000007369 0.000045272 -0.000033384 0.000014286 -0.000040957 -0.000026578 -0.000008445 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AuxInfo=1/0/N:23,24,21,22,17,18,19,20,12,13,10,11,16,25,26,14,15,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,26.1/rA:42O1NNN2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3;s4s10;s5s11;s2s4;s3s5;s1s14s15;s10;s11;s17;s18;s12;s13;s19s21;s20s22;s6s8s19;s7s9s20;s2;s3;s17;s18;s21;s22;s23;s24;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000002280 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H16N8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.23489999999975 2 1 AuxInfo=1/0/N:23,24,21,22,17,18,19,20,12,13,10,11,16,25,26,14,15,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,26.1/rA:42O1NNN2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3;s4s10;s5s11;s2s4;s3s5;s1s14s15;s10;s11;s17;s18;s12;s13;s19s21;s20s22;s6s8s19;s7s9s20;s2;s3;s17;s18;s21;s22;s23;s24;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22806.inp" -scrdir="/scratch/" chk=000002280-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 000002280 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 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000058 0.000018 0.026974 0.007328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.708210e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2024.4128376849 292 688 292 90 90 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 42 42 42 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 0 0 0 0 0 0 332.23489999999975 AuxInfo=1/0/N:23,24,21,22,17,18,19,20,12,13,10,11,16,25,26,14,15,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,26.1/rA:42O1NNN2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3;s4s10;s5s11;s2s4;s3s5;s1s14s15;s10;s11;s17;s18;s12;s13;s19s21;s20s22;s6s8s19;s7s9s20;s2;s3;s17;s18;s21;s22;s23;s24;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.744982 0.000000 2.744988 4.926809 0.000000 3.664173 2.296621 4.535357 0.000000 3.664207 4.535358 2.296670 3.104421 0.000000 8.070623 5.433565 10.319002 6.444278 9.487746 0.000000 8.070678 10.319361 5.433710 9.488030 6.444419 15.674834 0.000000 8.850243 6.119464 10.762814 6.463954 9.548862 2.343309 15.878272 0.000000 8.850436 10.762572 6.119522 9.548622 6.463868 15.877152 2.343302 15.979066 0.000000 4.110480 1.388407 6.069539 2.342863 5.242815 4.318589 11.373656 4.795083 11.649646 0.000000 4.110484 6.069543 1.388407 5.242829 2.342906 11.373254 4.318697 11.650003 4.795117 7.086066 0.000000 4.504517 2.248196 5.839115 1.397744 4.500277 5.124838 10.878641 5.078222 10.934670 1.450576 6.623645 0.000000 4.504518 5.839099 2.248207 4.500275 1.397739 10.878261 5.124947 10.935011 5.078155 6.623620 1.450604 5.894435 0.000000 2.375355 1.404312 3.839031 1.352789 3.142307 6.547479 9.129494 6.942404 9.456345 2.249390 4.839499 2.175298 4.472712 0.000000 2.375352 3.839027 1.404310 3.142308 1.352836 9.129213 6.547636 9.456534 6.942373 4.839493 2.249394 4.472729 2.175298 2.591141 0.000000 1.276827 2.464271 2.464296 2.565238 2.565277 7.864182 7.864366 8.380691 8.380712 3.633798 3.633824 3.636176 3.636187 1.479331 1.479348 0.000000 5.285097 2.563739 7.430086 3.672816 6.643337 2.947272 12.762928 3.652813 13.053296 1.406010 8.480842 2.500675 8.027347 3.641417 6.231975 4.973525 0.000000 5.285117 7.430093 2.563750 6.643347 3.672846 12.762451 2.947378 13.053726 3.652887 8.480841 1.406010 8.027368 2.500692 6.231983 3.641423 4.973558 9.871185 0.000000 6.504797 3.762401 8.409199 4.195707 7.296727 2.452587 13.612791 2.447678 13.735980 2.404158 9.334157 2.814102 8.694032 4.571214 7.116312 6.010621 1.420135 10.739474 0.000000 6.504823 8.409196 3.762419 7.296732 4.195717 13.612274 2.452636 13.736462 2.447652 9.334140 2.404172 8.694038 2.814114 7.116309 4.571221 6.010652 10.739459 1.420149 11.479857 0.000000 5.916461 3.594465 7.076195 2.541410 5.465219 4.867163 11.893927 4.314299 11.773330 2.485908 7.721044 1.416641 6.815847 3.566809 5.679928 4.999154 2.912622 9.106064 2.475120 9.627776 0.000000 5.916463 7.076172 3.594473 5.465219 2.541388 11.893506 4.867231 11.773746 4.314140 7.721009 2.485928 6.815840 1.416639 5.679905 3.566808 4.999163 9.106035 2.912632 9.627764 2.475121 7.540837 0.000000 6.765992 4.158369 8.254350 3.759384 6.794778 3.671435 13.214896 2.942414 13.149014 2.805509 8.999730 2.415947 8.164822 4.541368 6.882107 6.019331 2.496815 10.397101 1.438538 10.978905 1.401335 8.932060 0.000000 6.765990 8.254319 4.158364 6.794769 3.759364 13.214395 3.671456 13.149482 2.942249 8.999686 2.805510 8.164807 2.415940 6.882077 4.541356 6.019335 10.397062 2.496808 10.978884 1.438522 8.932052 1.401333 10.319540 0.000000 7.782979 5.048817 9.825998 5.672967 8.772568 1.352400 15.068110 1.351040 15.211706 3.764335 10.787594 4.291305 10.170103 5.989654 8.558517 7.397992 2.501308 12.191355 1.477762 12.952212 3.808736 11.102664 2.512254 12.456002 0.000000 7.783057 9.826022 5.048878 8.772580 5.672986 15.067548 1.352405 15.212241 1.351037 10.787592 3.764378 10.170113 4.291322 8.558536 5.989688 7.398059 12.191353 2.501366 12.952217 1.477769 11.102669 3.808714 12.456019 2.512211 14.423217 0.000000 2.459028 1.023023 5.020554 3.257758 5.082934 5.670987 10.428721 6.627936 11.043280 2.187525 6.287514 3.256377 6.285559 2.141787 4.158520 2.682685 3.010942 7.580951 4.365952 8.680721 4.565906 7.604280 4.987743 8.687960 5.491605 10.044133 0.000000 2.459077 5.020595 1.023025 5.082958 3.257821 10.428430 5.671048 11.043479 6.628081 6.287551 2.187504 6.285608 3.256387 4.158564 2.141808 2.682748 7.580980 3.010927 8.680756 4.365952 7.604333 4.565909 8.688023 4.987726 10.044132 5.491659 4.903701 0.000000 5.451291 2.932651 7.848076 4.532112 7.343776 2.736483 13.242595 3.952431 13.671517 2.190049 9.000637 3.499250 8.697365 4.228555 6.763919 5.392067 1.095053 10.362029 2.200800 11.327917 4.006450 9.857034 3.493790 11.099771 2.740923 12.753532 3.009521 7.861371 0.000000 5.451357 7.848090 2.932685 7.343788 4.532162 13.242075 2.736578 13.671919 3.952570 9.000635 2.190059 8.697383 3.499276 6.763937 4.228579 5.392126 10.362020 1.095054 11.327917 2.200802 9.857054 4.006460 11.099798 3.493777 12.753507 2.740989 7.861354 3.009539 10.756393 0.000000 6.474084 4.429443 7.236179 2.853066 5.363850 5.807917 11.728600 5.007268 11.436306 3.479271 7.693997 2.182317 6.628363 4.101425 5.834533 5.418040 4.005275 9.035678 3.474514 9.400185 1.092796 7.162964 2.183156 8.564218 4.694251 10.857550 5.438425 7.884503 5.099210 9.873253 0.000000 6.474113 7.236198 4.429474 5.363900 2.853068 11.728270 5.807954 11.436774 5.007025 7.694008 3.479305 6.628403 2.182336 5.834550 4.101459 5.418079 9.035698 4.005284 9.400225 3.474495 7.163010 1.092793 8.564271 2.183134 10.857605 4.694189 7.884493 5.438453 9.873281 5.099218 6.645751 0.000000 7.835506 5.250707 9.210265 4.678651 7.613721 3.933468 14.039154 2.699708 13.860162 3.899568 9.877299 3.409229 8.951389 5.572363 7.820823 7.042937 3.478166 11.261435 2.197383 11.757722 2.156540 9.606673 1.095395 11.005871 2.718483 13.229098 6.080300 9.693323 4.388475 12.010636 2.506259 9.138836 0.000000 7.835483 9.210218 5.250702 7.613683 4.678591 14.038628 3.933511 13.860656 2.699512 9.877235 3.899573 8.951346 3.409197 7.820770 5.572333 7.042918 11.261381 3.478190 11.757683 2.197408 9.606634 2.156494 11.005844 1.095400 13.229073 2.718474 9.693249 6.080286 12.010602 4.388499 9.138743 2.506156 11.621995 0.000000 8.995575 6.393437 11.299792 7.453846 10.500289 1.022717 16.667141 2.609909 16.894662 5.310336 12.372034 6.127115 11.891172 7.541479 10.125613 8.840245 3.920722 13.758734 3.400891 14.622001 5.812773 12.908712 4.552444 14.230420 2.092956 16.075794 6.566541 11.380552 3.588156 14.221854 6.718109 12.737354 4.666897 15.053914 0.000000 7.514812 4.986300 9.823462 6.182666 9.130048 1.020409 15.218369 3.259473 15.429404 4.014546 10.916914 4.956001 10.500880 6.149323 8.688351 7.389079 2.728869 12.287499 2.638909 13.183492 4.915996 11.565696 3.907535 12.853469 2.060236 14.621133 5.133736 9.881590 2.385757 12.719748 5.900393 11.466021 4.344628 13.711727 1.742637 0.000000 8.995719 11.300150 6.393628 10.500545 7.453977 16.667067 1.022712 16.895747 2.609866 12.372412 5.310466 11.891512 6.127208 10.125892 7.541654 8.840466 13.759179 3.920856 14.622468 3.400919 12.909073 5.812789 14.230858 4.552408 16.076303 2.092938 11.380868 6.566689 14.222356 3.588330 12.737613 6.718074 15.054364 4.666857 17.658173 16.195311 0.000000 7.514764 9.824131 4.986484 9.130605 6.182927 15.218956 1.020404 15.431078 3.259472 10.917707 4.014692 10.501630 4.956209 8.688876 6.149578 7.389339 12.288439 2.728982 13.184517 2.639005 11.566542 4.916185 12.854460 3.907655 14.622252 2.060255 9.882132 5.133719 12.720739 2.385780 11.466755 5.900577 13.712767 4.344774 16.195991 14.777208 1.742629 0.000000 8.835149 6.150907 10.569979 6.208940 9.225890 3.261579 15.535781 1.020943 15.611191 4.818653 11.378212 4.870046 10.588686 6.818028 9.238474 8.263425 3.884919 12.772288 2.628686 13.385176 3.969996 11.353614 2.702291 12.734958 2.059116 14.857393 6.756662 10.918248 4.361695 13.440285 4.529051 10.961687 2.329839 13.400413 3.612380 4.104751 16.557589 15.091238 0.000000 9.785768 7.055964 11.757639 7.474857 10.564726 2.610551 16.895705 1.022658 16.992819 5.751533 12.660455 6.084779 11.952095 7.929759 10.459616 9.359698 4.538265 14.064811 3.397239 14.754336 5.301737 12.787502 3.914731 14.165267 2.092259 16.230341 7.506354 12.016315 4.693362 14.672810 5.952255 12.439211 3.546201 14.871192 2.471780 3.608916 17.912521 16.445246 1.743463 0.000000 8.835468 10.569517 6.150987 9.225438 6.208786 15.534205 3.261595 15.610673 1.020939 11.377550 4.818706 10.588041 4.869926 9.238120 6.817965 8.263431 12.771485 3.885029 13.384264 2.628655 11.352822 3.969721 12.734059 2.702014 14.856383 2.059126 10.917891 6.756908 13.439512 4.361908 10.960850 4.528644 13.399454 2.329421 16.556028 15.089153 3.612363 4.104774 15.245088 16.616177 0.000000 9.785967 11.757441 7.056037 10.564509 7.474773 16.894618 2.610524 16.992897 1.022655 12.660143 5.751572 11.951787 6.084711 10.459458 7.929741 9.359735 14.064434 4.538346 14.753903 3.397212 12.787116 5.301570 14.164839 3.914564 16.229860 2.092247 12.016160 7.506512 14.672469 4.693519 12.438763 5.951991 14.870732 3.545993 17.911474 16.443583 2.471711 3.608883 16.616792 18.007577 1.743451 0.000000 C17H16N8O(2+) 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 0 0 0 0 0 0 332.23489999999975 AuxInfo=1/0/N:23,24,21,22,17,18,19,20,12,13,10,11,16,25,26,14,15,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,26.1/rA:42O1NNN2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3;s4s10;s5s11;s2s4;s3s5;s1s14s15;s10;s11;s17;s18;s12;s13;s19s21;s20s22;s6s8s19;s7s9s20;s2;s3;s17;s18;s21;s22;s23;s24;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8902470 0.0587135 0.0555161 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= 17766 NPrTT= 92400 LenC2= 12688 LenP2D= 39679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.95D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1168.41006435558 -1168.50686200515 -0.096797649579 -1168.63293946690 -0.126077461741 -1167.90260954057 0.730329926326 -1168.66387160764 -0.761262067073 -1168.72729495989 -0.063423352250 -1168.73680555636 -0.009510596470 -1168.73773119249 -0.000925636123 -1168.73777242518 -0.000041232694 -1168.73777530672 -0.000002881543 -1168.73786821493 -0.000092908206 -1168.73786834852 -0.000000133593 -1168.73786846736 -0.000000118840 -1168.73786861450 -0.000000147139 -1168.73786865857 -0.000000044067 -1168.73786866140 -0.000000002833 -1168.73786866155 -0.000000000149 -1168.73786866152 0.000000000031 -1168.73786866153 -0.000000000009 -1168.73786866 19 1.163350028905e+03 -6.733860223104e+03 2.377359487853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589494. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 1.76D+03 3.17D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.35D+02 3.91D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.26D+00 1.22D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 9.45D-04 4.37D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 100 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 2.49D-07 4.93D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 19 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 3.92D-11 5.12D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 7.62D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 625 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 594.753 0.002 238.290 1.823 0.020 105.775 962.819 0.004 634.075 5.110 0.066 174.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4070.500S 2017-04-10T20:06:18.000+02:00 -18.95806 -14.26738 -14.26738 -14.26676 -14.26676 -14.24986 -14.24985 -14.19084 -14.19083 -10.25202 -10.25201 -10.19851 -10.17114 -10.17112 -10.15528 -10.15528 -10.14341 -10.14340 -10.13390 -10.13390 -10.13057 -10.13056 -10.11521 -10.11521 -10.10777 -10.10777 -1.16216 -1.14049 -1.14030 -1.13842 -1.12979 -1.05403 -1.05403 -1.00978 -1.00779 -0.98602 -0.98551 -0.91148 -0.90294 -0.88817 -0.88797 -0.85473 -0.83335 -0.81153 -0.79366 -0.77583 -0.77277 -0.76543 -0.75813 -0.74509 -0.74405 -0.73524 -0.72686 -0.71124 -0.69395 -0.68163 -0.68157 -0.67763 -0.65882 -0.65579 -0.64781 -0.61948 -0.61197 -0.60888 -0.60856 -0.59974 -0.59851 -0.59671 -0.59482 -0.58334 -0.58057 -0.56480 -0.54979 -0.54604 -0.54224 -0.52318 -0.52300 -0.51087 -0.49996 -0.47714 -0.47529 -0.47441 -0.47440 -0.42226 -0.42178 -0.41928 -0.41918 -0.41056 -0.40855 -0.39840 -0.32206 -0.29643 -0.28169 -0.24684 -0.23324 -0.21307 -0.20622 -0.18846 -0.16976 -0.16942 -0.13091 -0.13078 -0.12653 -0.12611 -0.12302 -0.11755 -0.10711 -0.10582 -0.10497 -0.09533 -0.09348 -0.08016 -0.07992 -0.06392 -0.05012 -0.04893 -0.03912 -0.03820 -0.03194 -0.03118 -0.02449 -0.02218 -0.01466 -0.00197 0.00278 0.00554 0.00700 0.00916 0.01696 0.02444 0.04003 0.04075 0.05711 0.05734 0.06846 0.07086 0.07558 0.08375 0.08397 0.09408 0.09946 0.10687 0.11052 0.11344 0.12601 0.13158 0.13853 0.13917 0.14024 0.14400 0.14565 0.14872 0.15442 0.16088 0.16268 0.16856 0.17237 0.17527 0.18185 0.18617 0.18968 0.19773 0.19888 0.20340 0.20993 0.21100 0.21604 0.21955 0.22328 0.22666 0.22880 0.23551 0.23578 0.23905 0.24219 0.24941 0.26191 0.26533 0.26700 0.27322 0.27439 0.27737 0.29478 0.29491 0.30528 0.31429 0.32469 0.32698 0.32785 0.33335 0.34621 0.35672 0.37875 0.39028 0.40337 0.41050 0.41608 0.42128 0.43282 0.43948 0.44088 0.45384 0.45832 0.46920 0.47568 0.47672 0.48398 0.50023 0.50389 0.54930 0.55333 0.56324 0.56708 0.56759 0.58332 0.60511 0.61368 0.61878 0.63059 0.63939 0.64784 0.68058 0.69331 0.69561 0.71537 0.72308 0.72377 0.72914 0.73027 0.75248 0.77530 0.77809 0.78079 0.79977 0.80125 0.82628 0.83214 0.84451 0.84525 0.86289 0.87120 0.87395 0.87405 0.88338 0.89178 0.91166 0.92005 0.92811 0.94783 0.97361 1.01328 1.01489 1.03661 1.03887 1.04520 1.12258 1.14962 1.24312 1.24338 1.24858 1.25425 1.27491 1.31035 1.31824 1.40477 1.52332 22.06191 22.14388 22.25347 22.27134 22.27833 22.35836 22.36052 22.38699 22.38713 22.40720 22.43230 22.43841 22.44758 22.50869 22.51056 22.56787 22.56980 31.17200 31.17231 31.26042 31.26045 31.29419 31.31383 31.37313 31.39453 41.35702 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 37 38 39 40 41 42 O N N N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.201255 -0.434795 -0.434778 0.057644 0.057613 -0.593484 -0.593488 -0.589873 -0.589888 0.311991 0.311988 0.007457 0.007455 0.103610 0.103617 -0.017378 -0.507161 -0.507138 0.391859 0.391904 -0.304138 -0.304168 -0.386875 -0.386873 0.325074 0.325079 0.368644 0.368646 0.278728 0.278716 0.290383 0.290383 0.268947 0.268926 0.370748 0.388080 0.370747 0.388079 0.391502 0.370987 0.391500 0.370985 2.00000 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 23 24 25 26 O N N N N N N N N C C C C C C C C C C C C C C C C C -0.201255 -0.066150 -0.066131 0.057644 0.057613 0.165345 0.165337 0.172616 0.172597 0.311991 0.311988 0.007457 0.007455 0.103610 0.103617 -0.017378 -0.228433 -0.228422 0.391859 0.391904 -0.013756 -0.013785 -0.117928 -0.117947 0.325074 0.325079 2.00000 -7.91121429e-05 3.22344818e-01 3.88399957e-03 5.94753478e+02 2.43038145e-03 2.38290226e+02 1.82307973e+00 1.97138016e-02 1.05775456e+02 -3.4355 -1.9318 -0.0009 0.0010 0.0013 9.0628 19.6689 20.3517 38.0190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5855 20.1663 38.0181 60.9342 76.5972 90.8512 105.2905 115.0537 130.1947 135.5214 150.8443 212.8599 219.3007 265.3415 272.3333 284.0595 301.8233 324.8323 342.1491 386.4444 412.7816 425.4021 439.7368 440.1377 471.0772 473.3252 483.9470 495.8496 551.3664 556.1967 577.3427 580.6195 591.1934 594.1385 626.8542 649.3146 649.5395 654.6133 683.7776 684.0487 687.8485 694.0835 694.5073 727.1667 729.6060 739.6272 740.8477 745.8703 747.0013 777.9713 778.1004 795.6310 802.3129 821.3745 846.1683 846.9864 865.1185 893.1320 893.5034 932.2242 933.5260 951.2623 982.1566 982.3098 1022.8082 1054.1486 1054.1786 1069.8886 1069.9864 1125.3180 1125.7780 1134.7433 1136.4196 1179.6660 1233.2163 1233.7810 1237.7651 1268.3435 1272.6344 1289.9007 1310.8930 1339.5067 1339.7776 1379.7269 1380.9001 1425.6291 1430.1133 1467.2676 1469.0460 1484.7140 1513.0564 1519.8732 1528.1151 1530.9976 1563.4922 1566.8582 1582.1766 1583.8206 1630.2330 1632.0618 1671.6515 1671.9844 1672.8281 1673.5145 3147.6816 3147.7161 3150.0300 3150.0671 3187.5583 3187.5944 3502.3871 3502.4323 3511.5785 3511.9923 3551.3443 3551.9864 3637.7119 3637.7512 3641.9136 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