Gaussian 09 GINC-KIMIK2063 CBGUSER 000272161 EM64L-G09RevD.01 14-Mar-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 308.20359999999977 0 1 AuxInfo=1/0/N:24,22,23,9,7,20,21,10,17,16,8,14,18,19,15,12,13,11,5,6,2,3,4,1/E:(2,3)(6,7)(22,23)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:42OO1O1O1NNCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s2s5s10;s5;s1s12;s12;s6s14;s13;s15s16;s1;s18;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24654.inp" -scrdir="/scratch/" chk=000272161.chk nprocshared=4 mem=3GB #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 000272161 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 13 14 14 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 13 18 11 6 6 8 11 12 15 8 9 25 26 27 28 10 29 30 11 31 32 13 14 16 15 33 17 17 34 35 19 36 37 20 21 22 38 23 39 24 40 24 41 42 1.3653 1.4695 1.2209 1.2229 1.2194 1.4928 1.4104 1.4376 1.472 1.5313 1.5301 1.107 1.1085 1.1194 1.1128 1.527 1.1085 1.1073 1.5134 1.1123 1.1136 1.4325 1.3961 1.4023 1.4078 1.1008 1.4015 1.3934 1.0869 1.0965 1.5026 1.1063 1.1038 1.4026 1.4021 1.3972 1.0912 1.3977 1.0886 1.3987 1.0894 1.3989 1.0894 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 13 8 8 11 3 3 4 8 8 8 9 9 25 5 5 5 7 7 27 7 7 7 10 10 29 9 9 9 11 11 31 2 2 5 5 5 13 1 1 12 12 12 15 6 6 14 13 13 17 15 15 16 1 1 1 19 19 36 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 11 12 12 4 15 15 9 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 5 10 10 13 14 14 12 16 16 15 33 33 14 17 17 17 34 34 16 35 35 19 36 37 36 37 37 20 21 21 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 118.6561 123.3245 116.4701 119.6126 124.5629 117.3499 118.0835 109.9727 109.4855 110.4575 110.713 110.2152 105.9279 111.2069 109.0183 108.7015 110.463 110.4385 106.8931 110.1729 110.1164 110.5246 110.1545 109.8897 105.903 115.4707 110.6284 110.3968 107.8747 107.0338 104.8359 119.6054 121.2857 119.0139 121.9202 119.6388 118.4354 114.2399 124.6624 121.0933 119.8593 120.4436 119.6874 119.2677 119.3931 121.3392 119.6644 121.1452 119.1838 119.5918 119.7464 120.6618 103.445 108.4221 108.3093 111.9742 113.5786 110.687 119.8409 120.0272 120.1277 119.8434 119.6592 120.4957 119.7119 120.5159 119.7721 120.1 119.8748 120.0247 120.2155 119.8235 119.9608 119.9985 120.0185 119.9829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 18 18 13 13 13 11 11 11 12 12 12 8 8 12 12 8 8 11 11 3 3 4 4 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 9 9 31 31 32 32 5 5 14 14 5 5 13 13 1 1 12 12 12 12 33 33 6 6 14 14 13 13 34 34 1 1 36 36 37 37 18 18 21 21 18 18 20 20 19 19 38 38 19 19 39 39 20 20 40 40 21 21 41 41 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 18 18 18 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 16 19 36 37 7 27 28 7 27 28 2 10 2 10 13 14 13 14 14 17 14 17 5 27 28 5 27 28 5 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 2 5 2 5 2 5 1 16 1 16 15 33 15 33 17 34 17 34 6 17 6 17 16 35 16 35 15 35 15 35 20 21 20 21 20 21 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42 -179.6387 1.1218 178.2267 59.2049 -60.9551 27.214 -94.8179 149.0031 -161.6674 76.3007 -39.8784 174.4315 -9.0643 3.5785 -179.9173 -45.2379 135.6329 126.2287 -52.9005 175.3889 -4.5788 -5.2752 174.7571 -52.8741 68.3154 -173.6468 -174.7295 -53.5399 64.4979 68.995 -169.8154 -51.7776 61.8678 -59.833 -176.4941 -177.0102 61.289 -55.3721 -60.1454 178.1538 61.4927 -43.3569 -166.2169 78.197 78.3212 -44.5388 -160.1249 -165.3716 71.7685 -43.8177 -166.4663 17.0904 -42.1577 141.3989 70.1877 -106.2556 0.1474 179.4168 179.2866 -1.4439 -179.599 1.5406 1.2416 -177.6188 -179.6611 -0.6022 1.1488 -179.7923 179.246 -0.787 -1.885 178.082 -179.5628 0.4961 0.4702 -179.4708 -0.6469 179.2936 -179.7243 0.2162 -48.8637 131.8787 67.6772 -111.5804 -166.0419 14.7005 -179.0347 1.4333 0.2221 -179.3099 178.6645 -1.2305 -0.5909 179.514 0.2332 179.9791 179.7612 -0.4929 0.5066 -179.616 -179.5975 0.2799 -0.3182 179.6633 179.9364 -0.0822 -0.0536 179.9649 -179.9309 0.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 252 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= 16290 NPrTT= 83994 LenC2= 13914 LenP2D= 43670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.41D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00199 0.00400 0.00668 0.00732 0.00867 0.01059 0.01260 0.01526 0.01656 0.01750 0.02024 0.02037 0.02067 0.02078 0.02090 0.02094 0.02103 0.02106 0.02111 0.02114 0.02117 0.02122 0.02130 0.02140 0.02363 0.02466 0.02740 0.03093 0.03691 0.04243 0.04570 0.04948 0.05244 0.05706 0.05960 0.06754 0.07265 0.07388 0.07815 0.07956 0.09424 0.09640 0.09972 0.10579 0.11342 0.11838 0.12362 0.13845 0.15885 0.15982 0.15992 0.16000 0.16001 0.16006 0.16010 0.16069 0.18339 0.18635 0.21089 0.21998 0.22006 0.23004 0.23411 0.23689 0.23934 0.24447 0.24693 0.24930 0.25008 0.25040 0.25262 0.25853 0.26060 0.27678 0.28406 0.28751 0.28934 0.30723 0.30952 0.31631 0.32229 0.32335 0.32373 0.32490 0.32765 0.32784 0.32887 0.32945 0.32992 0.33263 0.33712 0.33787 0.34361 0.34716 0.34886 0.34900 0.34926 0.35039 0.35144 0.36365 0.36779 0.39935 0.41209 0.41664 0.41686 0.42891 0.43593 0.44967 0.45356 0.45676 0.45853 0.45973 0.46833 0.47288 0.51660 0.56160 0.73901 0.94921 0.95532 RFO step: Lambda=-2.23930290D-07. 1 2 3 0.00197822 0.00000225 0.00000000 0.00000303 0.00000273 0.00000273 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 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 A72 A73 A74 A75 A76 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 D105 D106 D107 D108 D109 D110 2.63027 2.81962 2.39619 2.44634 2.44344 2.82612 2.65277 2.72341 2.78590 2.90400 2.91180 2.08971 2.09298 2.09205 2.09012 2.91407 2.09383 2.08912 2.89452 2.08602 2.09501 2.70421 2.65025 2.68462 2.66870 2.06407 2.66632 2.65427 2.06530 2.06535 2.85413 2.09487 2.09225 2.68075 2.67528 2.66661 2.07142 2.67217 2.07306 2.67560 2.07020 2.67060 2.07006 2.07042 2.06332 2.18183 2.03410 2.06101 2.16077 2.05990 2.06250 1.91692 1.89017 1.92512 1.94131 1.91480 1.87508 1.95570 1.89733 1.87828 1.92208 1.92721 1.88111 1.90545 1.91025 1.93756 1.92278 1.91868 1.86898 2.01226 1.95694 1.91922 1.85585 1.85747 1.85264 2.11937 2.11077 2.05257 2.10092 2.09886 2.08328 2.01803 2.16781 2.09732 2.08831 2.10182 2.09300 2.07916 2.08142 2.12257 2.09724 2.10694 2.07898 2.07735 2.08291 2.12293 1.87761 1.88121 1.90818 1.94784 1.94269 1.90485 2.09614 2.10402 2.08293 2.09917 2.08622 2.09774 2.10202 2.09072 2.09045 2.09702 2.09206 2.09409 2.09405 2.09285 2.09628 2.09114 2.09601 2.09603 -3.01247 0.12157 3.00957 0.90681 -1.16171 0.39049 -1.73793 2.51239 -2.87366 1.28111 -0.75176 3.05635 -0.11789 0.03904 -3.13520 -1.15645 2.00259 1.87140 -1.25274 3.12322 -0.02600 -0.02403 3.10994 -0.86726 1.24694 -2.96083 -2.99041 -0.87621 1.19921 1.24533 -2.92365 -0.84823 1.09236 -1.01349 -3.07292 -3.09855 1.07878 -0.98065 -1.02643 -3.13229 1.09147 -0.82482 -2.95171 1.27466 1.27335 -0.85354 -2.91035 -2.95416 1.20214 -0.85468 -2.83426 0.33981 -0.65384 2.52023 1.31600 -1.79312 -0.01797 3.13085 3.10632 -0.02804 -3.13989 0.01315 0.01898 -3.11116 -3.11350 0.02193 0.02021 -3.12754 3.13157 -0.00221 -0.02142 3.12799 -3.13956 0.00421 -0.00580 3.13798 -0.00332 3.13604 -3.13886 0.00050 -1.06716 2.08952 0.99302 -2.13349 3.12593 -0.00059 -3.12607 0.02682 0.00062 -3.12967 3.11893 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0.00000 0.00000 0.00001 -0.00001 -0.00072 -0.00057 0.00058 0.00063 0.00075 0.00048 0.00029 0.00031 -0.00145 -0.00164 -0.00162 -0.00129 -0.00151 0.00066 0.00044 -0.00093 -0.00080 -0.00269 -0.00257 0.00007 0.00020 0.00025 0.00038 0.00048 0.00063 0.00055 0.00055 0.00070 0.00062 0.00056 0.00071 0.00063 -0.00024 -0.00024 -0.00025 -0.00028 -0.00028 -0.00028 -0.00028 -0.00029 -0.00029 -0.00075 -0.00067 -0.00075 -0.00067 -0.00059 -0.00067 -0.00068 -0.00060 -0.00068 0.00132 0.00154 0.00115 0.00138 0.00127 0.00149 0.00029 0.00016 0.00017 0.00003 -0.00016 0.00004 -0.00004 0.00016 -0.00018 -0.00002 -0.00003 0.00012 0.00016 0.00003 -0.00003 -0.00017 -0.00016 -0.00018 -0.00003 -0.00005 0.00003 0.00005 -0.00013 -0.00010 0.00179 0.00202 0.00174 0.00198 0.00175 0.00198 0.00007 0.00044 -0.00016 0.00021 -0.00015 -0.00022 0.00009 0.00001 0.00021 0.00009 -0.00016 -0.00028 -0.00006 -0.00005 0.00002 0.00003 -0.00018 -0.00018 -0.00006 -0.00005 0.00011 0.00010 0.00010 0.00009 -0.00022 -0.00020 0.00002 -0.00002 0.00000 -0.00011 -0.00004 0.00010 0.00022 0.00002 -0.00008 -0.00001 0.00002 0.00005 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00007 -0.00010 0.00001 0.00001 -0.00003 0.00008 0.00005 -0.00001 0.00014 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00019 0.00007 -0.00002 -0.00005 0.00011 0.00005 -0.00013 -0.00011 0.00007 0.00001 -0.00004 0.00002 0.00007 -0.00003 -0.00002 0.00000 0.00026 0.00007 -0.00012 -0.00011 -0.00007 -0.00004 0.00004 -0.00015 0.00014 0.00002 -0.00004 -0.00001 0.00002 0.00006 -0.00010 -0.00012 0.00008 0.00005 -0.00002 -0.00005 0.00007 -0.00011 0.00002 0.00009 -0.00006 -0.00003 0.00009 -0.00010 -0.00002 0.00011 0.00000 0.00005 -0.00006 -0.00008 -0.00001 0.00007 -0.00003 0.00013 -0.00008 -0.00012 0.00007 0.00004 -0.00004 -0.00003 0.00007 -0.00003 0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00210 -0.00164 -0.00035 -0.00027 -0.00020 0.00189 0.00194 0.00189 -0.00033 -0.00028 -0.00033 -0.00186 -0.00240 0.00038 -0.00016 -0.00051 -0.00089 -0.00257 -0.00294 -0.00010 0.00000 -0.00003 0.00007 -0.00023 -0.00025 -0.00029 -0.00020 -0.00022 -0.00025 -0.00016 -0.00018 -0.00021 -0.00071 -0.00078 -0.00070 -0.00064 -0.00071 -0.00064 -0.00066 -0.00072 -0.00065 0.00021 0.00028 0.00030 0.00040 0.00046 0.00048 0.00024 0.00031 0.00032 0.00066 0.00119 0.00051 0.00104 0.00048 0.00102 0.00034 -0.00010 0.00072 0.00027 0.00005 0.00022 -0.00032 -0.00015 -0.00054 -0.00049 -0.00006 -0.00001 0.00026 0.00015 0.00009 -0.00001 -0.00004 -0.00009 0.00006 0.00001 -0.00010 -0.00005 -0.00016 -0.00011 0.00403 0.00434 0.00396 0.00426 0.00392 0.00423 0.00031 0.00053 0.00001 0.00023 -0.00031 -0.00048 -0.00001 -0.00018 0.00007 -0.00001 -0.00016 -0.00024 -0.00006 -0.00008 0.00011 0.00009 -0.00014 -0.00008 -0.00006 0.00000 0.00013 0.00008 0.00015 0.00010 2.63005 2.81941 2.39620 2.44632 2.44344 2.82601 2.65273 2.72351 2.78613 2.90403 2.91172 2.08970 2.09300 2.09210 2.09010 2.91411 2.09384 2.08913 2.89453 2.08604 2.09501 2.70424 2.65018 2.68452 2.66870 2.06407 2.66629 2.65435 2.06535 2.06534 2.85427 2.09489 2.09226 2.68076 2.67526 2.66662 2.07143 2.67221 2.07306 2.67560 2.07020 2.67060 2.07006 2.07042 2.06328 2.18180 2.03410 2.06081 2.16083 2.05988 2.06245 1.91703 1.89022 1.92498 1.94120 1.91487 1.87509 1.95566 1.89734 1.87836 1.92205 1.92719 1.88111 1.90570 1.91032 1.93744 1.92267 1.91861 1.86894 2.01230 1.95679 1.91936 1.85587 1.85743 1.85263 2.11939 2.11083 2.05247 2.10079 2.09894 2.08333 2.01802 2.16776 2.09739 2.08820 2.10184 2.09309 2.07910 2.08139 2.12267 2.09715 2.10693 2.07909 2.07735 2.08296 2.12287 1.87753 1.88120 1.90824 1.94782 1.94282 1.90477 2.09602 2.10409 2.08297 2.09913 2.08619 2.09781 2.10199 2.09075 2.09045 2.09706 2.09203 2.09408 2.09406 2.09284 2.09628 2.09112 2.09604 2.09603 -3.01458 0.11992 3.00922 0.90655 -1.16191 0.39238 -1.73599 2.51428 -2.87399 1.28082 -0.75209 3.05449 -0.12029 0.03942 -3.13536 -1.15697 2.00171 1.86884 -1.25567 3.12312 -0.02600 -0.02406 3.11001 -0.86749 1.24669 -2.96112 -2.99060 -0.87642 1.19896 1.24518 -2.92383 -0.84844 1.09165 -1.01427 -3.07362 -3.09920 1.07806 -0.98128 -1.02709 -3.13302 1.09083 -0.82461 -2.95143 1.27495 1.27375 -0.85308 -2.90987 -2.95392 1.20244 -0.85435 -2.83360 0.34101 -0.65334 2.52127 1.31648 -1.79210 -0.01762 3.13075 3.10704 -0.02777 -3.13984 0.01337 0.01866 -3.11131 -3.11405 0.02144 0.02015 -3.12755 3.13182 -0.00205 -0.02133 3.12798 -3.13960 0.00412 -0.00574 3.13799 -0.00343 3.13599 -3.13902 0.00040 -1.06312 2.09386 0.99698 -2.12923 3.12985 0.00364 -3.12577 0.02735 0.00063 -3.12944 3.11862 -0.02388 -0.00770 3.13299 0.00636 -3.14112 3.13635 -0.01113 0.00778 -3.13759 -3.13291 0.00491 -0.00630 3.13566 3.14119 -0.00003 -0.00074 3.14048 -3.13855 0.00267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000019 0.008216 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.502231e-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 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 13 14 14 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 13 18 11 6 6 8 11 12 15 8 9 25 26 27 28 10 29 30 11 31 32 13 14 16 15 33 17 17 34 35 19 36 37 20 21 22 38 23 39 24 40 24 41 42 1.3919 1.4921 1.268 1.2945 1.293 1.4955 1.4038 1.4412 1.4742 1.5367 1.5409 1.1058 1.1076 1.1071 1.106 1.5421 1.108 1.1055 1.5317 1.1039 1.1086 1.431 1.4025 1.4206 1.4122 1.0923 1.411 1.4046 1.0929 1.0929 1.5103 1.1086 1.1072 1.4186 1.4157 1.4111 1.0961 1.4141 1.097 1.4159 1.0955 1.4132 1.0954 1.0956 -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 = 0.0001|-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 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 A72 A73 A74 A75 A76 13 8 8 11 3 3 4 8 8 8 9 9 25 5 5 5 7 7 27 7 7 7 10 10 29 9 9 9 11 11 31 2 2 5 5 5 13 1 1 12 12 12 15 6 6 14 13 13 17 15 15 16 1 1 1 19 19 36 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 11 12 12 4 15 15 9 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 5 10 10 13 14 14 12 16 16 15 33 33 14 17 17 17 34 34 16 35 35 19 36 37 36 37 37 20 21 21 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 118.2195 125.0099 116.5455 118.0871 123.8027 118.0237 118.1727 109.8316 108.2987 110.3012 111.2291 109.7098 107.4341 112.0533 108.7087 107.6176 110.1273 110.4208 107.7797 109.1741 109.4492 111.0142 110.1673 109.932 107.0847 115.2942 112.1246 109.963 106.3322 106.425 106.1486 121.4311 120.9382 117.6038 120.3737 120.2556 119.3632 115.6248 124.2062 120.1676 119.6513 120.4255 119.92 119.1271 119.2568 121.6146 120.1631 120.719 119.1169 119.0233 119.3419 121.6347 107.5789 107.7854 109.3304 111.6031 111.3077 109.1399 120.1 120.5514 119.343 120.2738 119.5313 120.1917 120.4367 119.7892 119.7741 120.1504 119.866 119.9827 119.9802 119.9113 120.1081 119.8135 120.0925 120.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 D105 D106 D107 D108 D109 18 18 13 13 13 11 11 11 12 12 12 8 8 12 12 8 8 11 11 3 3 4 4 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 9 9 31 31 32 32 5 5 14 14 5 5 13 13 1 1 12 12 12 12 33 33 6 6 14 14 13 13 34 34 1 1 36 36 37 37 18 18 21 21 18 18 20 20 19 19 38 38 19 19 39 39 20 20 40 40 21 21 41 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 18 18 18 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 16 19 36 37 7 27 28 7 27 28 2 10 2 10 13 14 13 14 14 17 14 17 5 27 28 5 27 28 5 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 2 5 2 5 2 5 1 16 1 16 15 33 15 33 17 34 17 34 6 17 6 17 16 35 16 35 15 35 15 35 20 21 20 21 20 21 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 -172.6019 6.9652 172.4355 51.9565 -66.5613 22.3734 -99.5762 143.9493 -164.6484 73.402 -43.0725 175.1162 -6.7545 2.2367 -179.6339 -66.2598 114.7402 107.2235 -71.7764 178.9474 -1.4898 -1.3766 178.1862 -49.6904 71.4445 -169.6428 -171.3378 -50.2029 68.7098 71.3524 -167.5126 -48.6 62.5877 -58.069 -176.0652 -177.534 61.8093 -56.1869 -58.8104 -179.467 62.5368 -47.2587 -169.1207 73.0325 72.9578 -48.9042 -166.751 -169.2607 68.8773 -48.9695 -162.391 19.4699 -37.4625 144.3984 75.4011 -102.738 -1.0296 179.3845 177.9793 -1.6066 -179.9025 0.7536 1.0874 -178.2565 -178.3906 1.2567 1.1579 -179.1948 179.4257 -0.1265 -1.2271 179.2208 -179.8836 0.2412 -0.3321 179.7928 -0.1904 179.6818 -179.8434 0.0288 -61.1436 119.7204 56.8957 -122.2402 179.1023 -0.0336 -179.1108 1.5367 0.0356 -179.3169 178.7017 -1.3403 -0.4407 179.5173 0.3608 -179.9724 179.709 -0.6242 0.4494 -179.7658 -179.5087 0.2761 -0.3533 179.6647 179.9803 -0.0017 -0.0503 179.9317 -179.8347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.20359999999977 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5.877718 8.531587 8.729991 4.875930 7.949346 5.825912 4.811347 5.755424 6.083655 5.448622 4.789764 3.724435 6.084702 6.485142 4.383748 5.777246 1.510343 0.000000 2.997712 5.467345 9.092360 9.081401 4.911481 8.414114 5.769549 5.007086 5.324555 5.550599 5.118697 5.085911 4.273829 6.402553 6.968373 5.116601 6.433880 2.538222 1.418591 0.000000 3.523437 7.177055 9.522214 9.800526 5.926796 8.991597 6.492362 5.564414 6.551213 7.127325 6.621724 5.882400 4.798747 7.175175 7.535429 5.353954 6.753963 2.541469 1.415697 2.446400 0.000000 4.309384 6.489446 10.493450 10.405641 5.977479 9.786355 6.388190 5.893615 5.777491 6.194832 6.066839 6.349330 5.628947 7.696261 8.339782 6.512542 7.837421 3.835917 2.453970 1.411112 2.823763 0.000000 4.695919 7.988885 10.872155 11.044357 6.843450 10.291977 7.056583 6.382170 6.932522 7.647002 7.385927 7.009790 6.042419 8.355947 8.824067 6.704544 8.106232 3.841541 2.456009 2.827266 1.414053 2.447755 0.000000 5.014689 7.690381 11.312344 11.319522 6.866731 10.650217 7.009536 6.529332 6.579929 7.230104 7.144708 7.212216 6.392382 8.586348 9.180591 7.200968 8.581961 4.347639 2.837429 2.450089 2.448245 1.415865 1.413220 0.000000 4.847067 5.258484 9.052868 7.850743 3.446902 7.909222 1.105825 2.156731 2.197967 3.489319 3.990852 4.638471 5.262633 5.570371 6.813762 6.576610 7.260348 6.032149 5.983033 6.018618 6.417825 6.482818 6.864207 6.895133 0.000000 5.161504 4.347013 8.141555 6.612245 2.870969 6.907284 1.107558 2.183867 2.179918 2.737924 3.177768 4.104106 5.151772 4.676015 6.025169 6.409267 6.785641 6.566518 6.820552 6.781869 7.525904 7.451679 8.143380 8.109878 1.784218 0.000000 2.433670 4.218535 7.484575 6.785911 2.127034 6.485628 2.181275 1.107063 2.859757 3.526926 3.142756 2.865790 3.017474 4.126998 5.155664 4.339785 5.258226 3.636246 3.839870 4.127708 4.493648 4.972990 5.289076 5.500466 2.432155 3.093036 0.000000 3.446564 4.405462 6.626700 5.672602 2.112150 5.560755 2.184253 1.106042 3.480117 3.903680 3.367463 2.628727 3.299669 3.394302 4.460504 4.399599 4.892262 4.777444 5.361193 5.788243 5.994030 6.733759 6.919717 7.253107 2.557069 2.459920 1.787936 0.000000 4.193395 4.042743 9.221114 8.151556 3.149086 8.095491 2.176897 2.737541 1.108009 2.187184 2.967162 4.452893 4.901630 5.608730 6.863930 6.318828 7.180492 5.247706 4.906542 4.380769 5.653562 4.714875 5.924207 5.498436 2.544335 3.093692 2.632126 3.791943 0.000000 5.711898 4.598468 9.889956 8.457304 3.933483 8.665553 2.195019 3.489455 1.105514 2.182302 3.528231 5.371907 6.161877 6.252330 7.628094 7.567979 8.214572 6.906491 6.668484 6.150389 7.374500 6.413918 7.603887 7.155273 2.531497 2.549430 3.833697 4.344076 1.780329 0.000000 5.060373 2.587707 8.709455 7.392275 3.320490 7.540427 3.486771 3.907361 2.208777 1.103875 2.125000 4.508648 5.304817 5.266019 6.545669 6.593660 7.134652 6.228007 6.200202 5.433116 7.299183 5.953126 7.700622 7.098390 4.362962 3.798396 4.264703 4.899666 2.490769 2.609709 0.000000 5.548357 2.822429 8.229163 6.576425 3.080571 6.968218 2.864853 3.541785 2.185031 1.108631 2.129677 4.337349 5.483635 4.785671 6.170388 6.736670 7.032773 6.928077 7.138837 6.650599 8.173023 7.300535 8.717530 8.321990 3.846155 2.645184 4.302464 4.272933 3.095031 2.454039 1.768714 0.000000 4.557283 3.065237 3.981343 2.439471 2.698835 2.696373 4.621192 3.758921 5.179967 4.360572 3.111484 2.170573 3.442635 1.092256 2.173969 3.924828 3.447702 5.883968 6.952647 7.152125 8.049078 8.379763 9.163620 9.312214 5.558653 4.355485 4.564167 3.601735 5.720267 6.052899 5.107485 4.320406 0.000000 2.769591 5.546556 4.824811 5.764671 4.679005 4.646121 6.734455 5.222405 7.184188 6.927189 5.567518 3.466623 2.190644 3.925707 3.414541 1.092910 2.158985 2.586736 4.086922 4.983182 4.922107 6.349302 6.304224 6.914865 7.234605 7.269464 4.886726 5.168375 6.897546 8.287113 7.342757 7.642590 5.017659 0.000000 4.662534 5.879680 2.428049 3.971557 5.379346 2.687781 7.644262 6.194328 8.232774 7.670521 6.165996 3.938195 3.450421 3.444480 2.167165 2.185792 1.092934 4.979280 6.483650 7.212121 7.387249 8.617589 8.767906 9.314547 8.308267 7.840783 6.286815 5.896274 8.255962 9.307495 8.182846 8.089030 4.334155 2.509745 0.000000 2.113211 5.273551 6.782665 7.330329 4.666896 6.387458 6.445436 5.139670 6.474337 6.331388 5.239472 3.998569 2.686467 4.987300 5.008483 2.771758 4.082114 1.108557 2.177821 2.846634 3.293772 4.182012 4.500028 4.856926 6.888232 7.236254 4.487373 5.523041 5.880926 7.523457 6.474613 7.271986 5.986432 2.317928 4.636865 0.000000 2.132087 6.112597 7.009296 7.565941 4.798946 6.618197 6.163090 4.791203 6.550605 6.751575 5.752002 4.162633 2.812510 5.196985 5.224071 2.901596 4.262035 1.107173 2.173075 3.462328 2.638961 4.626349 4.050377 4.862544 6.369384 6.973497 4.004404 4.915818 5.979566 7.581308 7.126997 7.657383 6.210936 2.360553 4.803211 1.805429 0.000000 2.861207 4.581347 8.551697 8.448044 4.421661 7.836307 5.576394 4.818707 4.993413 4.930989 4.410151 4.591839 3.930543 5.835001 6.437023 4.813132 6.018521 2.739331 2.178726 1.096150 3.438425 2.179111 3.923393 3.444444 6.016837 6.504562 4.126848 5.669045 4.154967 5.855994 4.713679 6.011124 6.530555 4.829896 6.829073 2.773475 3.815062 0.000000 3.784484 7.710578 9.351596 9.777694 6.258229 8.908811 6.848818 5.809632 7.131967 7.738317 7.131468 6.055932 4.895804 7.264106 7.492250 5.257850 6.618122 2.750736 2.179630 3.441471 1.097018 3.920759 2.177987 3.440718 6.714539 7.829283 4.763405 6.043292 6.323955 7.984674 8.029466 8.734462 8.183017 4.723274 7.159602 3.549715 2.380896 4.345471 0.000000 5.023827 6.537212 11.041402 10.829406 6.343160 10.286957 6.675485 6.361781 5.826986 6.150407 6.192341 6.841064 6.270435 8.155002 8.875262 7.212543 8.475084 4.711820 3.445253 2.175080 3.919264 1.095503 3.440677 2.180614 6.828512 7.704923 5.547025 7.298540 4.767947 6.346251 5.726389 7.233769 8.751570 7.129627 9.282781 4.934445 5.593726 2.507914 5.016258 0.000000 5.603043 9.014227 11.671244 11.897023 7.740405 11.126034 7.776942 7.147223 7.745607 8.572808 8.356135 7.901124 6.917611 9.233615 9.668466 7.515962 8.910200 4.717968 3.446479 3.922690 2.178151 3.441875 1.095427 2.179516 7.458460 8.858606 6.041220 7.598004 6.749780 8.358730 8.668362 9.622796 10.047703 7.055888 9.526923 5.407037 4.731987 5.018813 2.505062 4.347799 0.000000 6.074969 8.541288 12.393067 12.349038 7.778268 11.710678 7.702832 7.381318 7.179977 7.905237 7.975884 8.219566 7.456472 9.602923 10.242227 8.292552 9.670146 5.443227 3.933044 3.442518 3.441735 2.181888 2.179521 1.095617 7.511053 8.805698 6.369494 8.133526 6.077576 7.624261 7.701948 8.980356 10.288759 8.008491 10.408536 5.930483 5.938119 4.349490 4.346031 2.512671 2.512088 0.000000 0.3428866 0.1396684 0.1091579 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= 265 265 265 265 265 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 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= 16290 NPrTT= 83994 LenC2= 13847 LenP2D= 43190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.83D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 266 266 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1105.09244376717 -1105.15834799783 -0.065904230663 -1102.75252097058 2.405827027248 -1105.38769886573 -2.635177895146 -1105.39615579797 -0.008456932240 -1105.41536579012 -0.019209992146 -1105.58364718565 -0.168281395529 -1105.59914669407 -0.015499508420 -1105.60716671107 -0.008020017006 -1105.60822817307 -0.001061461999 -1105.60827917208 -0.000050999013 -1105.60828978650 -0.000010614418 -1105.60833736532 -0.000047578821 -1105.60830332738 0.000034037939 -1105.60835143606 -0.000048108674 -1105.60835126714 0.000000168918 -1105.60835260470 -0.000001337561 -1105.60835288142 -0.000000276715 -1105.60835291098 -0.000000029562 -1105.60835291285 -0.000000001869 -1105.60835291301 -0.000000000163 -1105.60835291309 -0.000000000075 -1105.60835291 22 1.101538621108e+03 -6.588017309272e+03 2.376628551904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.89524330e+00 -2.55619183e-02 7.74791537e-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 37 38 39 40 41 42 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008123692 -0.002805706 -0.004954046 -0.049562297 -0.009129985 -0.046146426 -0.037815842 -0.088416406 -0.004756274 -0.048744944 0.084762391 0.010245635 0.012972689 -0.006016079 0.006446493 0.070747385 0.001892244 -0.004288124 0.000569957 0.001253665 0.006825725 0.010392661 -0.000314767 0.002189085 0.008284665 0.007500299 0.000887137 0.001506205 0.011920164 -0.004933262 0.031442635 0.002242001 0.034256640 -0.002251091 0.003130347 -0.001297702 -0.008955946 0.014759094 0.002971325 -0.012368457 0.006405940 0.000491970 0.011587121 0.004061130 -0.001985025 0.001065127 -0.004192098 0.000189238 -0.009645335 -0.011587525 0.000548763 -0.000441319 0.005612069 -0.001165713 -0.003456926 -0.012250819 0.003981053 -0.005096241 0.002559540 -0.006080002 -0.001230331 -0.003535639 0.002245247 -0.000017958 0.007420580 -0.007142092 0.009495967 -0.003069898 0.006197900 0.010656304 0.003345333 -0.000084292 0.000380399 -0.002436486 -0.001049497 -0.001303852 0.000111553 -0.001353124 -0.006997805 0.006883556 0.005925664 -0.000507043 0.001704307 -0.004437440 -0.000169054 -0.001855184 0.001008100 -0.000365206 -0.000293051 -0.000286038 -0.002572518 -0.003650470 0.003393629 0.001234602 -0.003531254 0.000118048 0.003389142 -0.005694623 0.001123198 0.002587056 -0.002959096 0.000003950 -0.000129723 0.002558722 -0.000027997 -0.000570342 -0.003138277 -0.000060461 0.003380024 -0.003833496 -0.000128293 -0.002056956 0.000743843 -0.001564296 -0.001724404 -0.003769108 0.003366214 0.000807982 0.003030116 -0.002865288 0.003279036 -0.001104828 0.002494911 0.004080941 0.001687901 -0.000304537 0.088416406 0.016329220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1105.63166264694 -1105.63201381589 -0.000351168947 -1105.63200462428 0.000009191613 -1105.63201494218 -0.000010317900 -1105.63201113335 0.000003808827 -1105.63216617456 -0.000155041204 -1105.63215758368 0.000008590877 -1105.63216350635 -0.000005922674 -1105.63216611142 -0.000002605065 -1105.63217331504 -0.000007203627 -1105.63217355038 -0.000000235339 -1105.63217355346 -0.000000003075 -1105.63217355352 -0.000000000059 -1105.63217355355 -0.000000000036 -1105.63217355 14 1.100362203271e+03 -6.526316103021e+03 2.346583724872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 -18.823455 -18.789858 -18.789481 -18.727466 -14.201634 -14.041044 -9.999200 -9.998910 -9.984023 -9.969301 -9.968820 -9.942613 -9.940701 -9.937747 -9.937699 -9.936466 -9.927975 -9.925745 -9.925442 -9.924702 -9.924309 -9.911905 -9.908645 -9.908520 -1.098503 -0.999974 -0.945120 -0.942765 -0.866965 -0.813167 -0.798608 -0.751830 -0.738199 -0.720070 -0.700439 -0.693783 -0.684146 -0.659920 -0.623478 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0.323009 0.326753 0.330275 0.338803 0.339325 0.345375 0.349698 0.352756 0.361288 0.367113 0.374275 0.376602 0.380034 0.384031 0.389110 0.393668 0.398522 0.402265 0.411310 0.415412 0.417069 0.420377 0.431797 0.434647 0.444043 0.453048 0.456527 0.468486 0.474274 0.480008 0.493308 0.496267 0.502081 0.517190 0.532690 0.540105 0.550097 0.557931 0.572440 0.581566 0.590612 0.595929 0.605626 0.606348 0.619416 0.627133 0.632644 0.649105 0.652862 0.675806 0.689549 0.700567 0.709421 0.712199 0.733881 0.739059 0.751802 0.781867 0.814506 0.818750 0.831373 0.846156 0.852054 0.864610 0.872281 0.885616 0.892963 0.906153 0.909986 0.919690 0.937730 0.941800 0.959407 0.970736 0.973395 0.993217 1.005523 1.012358 1.024448 1.033844 1.066473 1.079008 1.082656 1.092743 1.099755 1.103548 1.125481 1.137307 1.149073 1.157258 1.173557 1.223229 1.237147 1.241071 1.263329 1.298932 1.330774 1.338870 1.366719 1.388792 1.393688 1.444140 1.465424 1.550343 1.566562 1.729338 1.763863 1.811719 22.275699 22.313437 22.433251 22.499115 22.512296 22.534978 22.537203 22.566012 22.583923 22.589222 22.631018 22.640830 22.644104 22.656848 22.664131 22.691506 22.757734 22.760845 31.355277 31.559909 41.457195 41.547047 41.569069 41.585788 29.115518 29.116843 29.116950 29.117245 22.046861 22.045418 15.955134 15.958106 15.957576 15.953897 15.954853 15.958311 15.953932 15.953873 15.954688 15.952859 15.954974 15.955894 15.956194 15.955516 15.955202 15.957474 15.958194 15.955872 2.491151 2.516122 2.390841 2.815313 2.091635 1.631883 1.512678 1.585144 1.621021 1.732045 1.688967 1.608674 1.602071 1.791900 1.973724 1.515235 1.521450 1.486785 1.518161 1.541722 1.580259 1.732678 1.650608 1.368985 1.788294 1.466409 1.654855 1.337783 1.216109 1.317366 1.871348 1.748268 1.333379 1.402329 1.367372 1.279691 1.301051 1.235870 1.349955 1.459128 1.310444 1.223571 1.581244 1.909113 1.032072 1.552716 1.384589 1.507811 1.504283 1.481925 1.708823 1.527107 1.396382 1.729022 1.992229 2.374955 1.154987 1.210720 2.541942 1.858373 1.978454 2.360697 2.498897 1.488168 1.522015 1.389459 1.980918 2.082104 2.021870 2.082857 1.335505 1.843762 1.829351 1.381769 1.502368 1.408939 1.776341 1.298953 1.256194 1.249479 1.207395 1.481006 1.421678 1.403257 1.423961 1.332261 1.492775 1.576800 1.386664 1.443087 1.863073 1.786880 2.062615 1.423325 1.735868 1.814434 1.602304 1.656778 0.973670 1.515030 1.580140 1.505930 1.283206 1.679008 1.431861 1.944821 1.439904 1.502722 1.573685 1.490904 1.451214 1.583686 1.413764 1.504162 1.421903 1.419062 1.564403 1.905657 2.054972 1.241860 1.354348 1.615540 1.784580 1.684766 1.900476 1.763444 1.699054 1.740042 2.025468 1.890206 1.614054 2.032130 1.883121 1.941523 2.020903 1.880934 1.965512 2.008238 1.739549 2.245087 2.398619 2.238067 1.791975 2.208379 2.203258 2.085332 1.917059 1.989066 1.768441 1.978691 2.603275 2.078124 2.294616 2.068874 1.991829 2.576759 2.208835 2.139967 2.166197 2.853374 2.173485 2.757404 2.650613 2.488083 2.669982 2.092225 2.130422 2.131517 2.181575 2.357252 2.531147 2.563646 2.350226 2.509331 2.307951 2.235359 2.242552 2.467601 2.650764 2.409054 2.432407 2.705508 2.782630 2.790048 2.822930 2.855917 2.870389 2.828766 2.864026 2.869911 2.694152 2.848360 2.954176 2.976779 2.901224 2.841349 2.912275 2.967801 2.968091 2.814567 2.786915 2.960747 2.901177 2.665211 2.695737 2.744748 2.720166 2.820323 2.576527 2.803023 2.737035 2.768570 2.665820 2.670641 2.951591 2.748873 3.006842 2.970362 3.136910 2.998520 3.406744 3.053011 2.911499 4.826162 4.265936 5.199564 5.361331 5.425919 57.406680 57.407648 57.409355 57.408778 57.410755 57.406314 57.410619 57.405430 57.402717 57.402041 57.390774 57.387778 57.390439 57.395121 57.378494 57.399255 57.381627 57.385009 80.066583 80.071585 105.852047 105.841325 105.838115 105.842728 1.100362203271D+03 PT11772.200S 2018-03-15T00:06:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.275185 -0.222677 -0.196643 -0.184654 -0.274006 0.027840 -0.414800 -0.359202 -0.406374 -0.503589 0.158194 0.372897 0.253004 -0.487050 0.378984 -0.297154 -0.422263 -0.456655 0.475857 -0.367977 -0.465930 -0.233187 -0.221333 -0.237897 0.212789 0.208975 0.267007 0.221500 0.207290 0.222557 0.247307 0.239070 0.311908 0.262269 0.281403 0.234753 0.230862 0.260002 0.242367 0.236801 0.235339 0.237599 0.00000 -14.04104 -9.99920 -9.99891 -9.98402 -9.96930 -9.96882 -9.94261 -9.94070 -9.93775 -9.93770 -9.93647 -9.92798 -9.92574 -9.92544 -9.92470 -9.92431 -9.91191 -9.90865 -9.90852 -1.09850 -0.99997 -0.94512 -0.94277 -0.86697 -0.81317 -0.79861 -0.75183 -0.73820 -0.72007 -0.70044 -0.69378 -0.68415 -0.65992 -0.62348 -0.60591 -0.59463 -0.56770 -0.56461 -0.54569 -0.53897 -0.51225 -0.48989 -0.48258 -0.47355 -0.46628 -0.45940 -0.45454 -0.45223 -0.43299 -0.43004 -0.42310 -0.41540 -0.40983 -0.40590 -0.40029 -0.39847 -0.39127 -0.39072 -0.38645 -0.37002 -0.36317 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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 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 -18.82346 -18.78986 -18.78948 -18.72747 -14.20163 -14.04104 -9.99920 -9.99891 -9.98402 -9.96930 -9.96882 -9.94261 -9.94070 -9.93775 -9.93770 -9.93647 -9.92798 -9.92574 -9.92544 -9.92470 -9.92431 -9.91191 -9.90865 -9.90852 -1.09850 -0.99997 -0.94512 -0.94277 -0.86697 -0.81317 -0.79861 -0.75183 -0.73820 -0.72007 -0.70044 -0.69378 -0.68415 -0.65992 -0.62348 -0.60591 -0.59463 -0.56770 -0.56461 -0.54569 -0.53897 -0.51225 -0.48989 -0.48258 -0.47355 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13236 0.85929 0.94623 0.91533 0.99040 1.14528 1.28664 0.19805 0.32614 0.45641 1.13252 0.85917 0.97198 0.86565 1.05025 1.23812 1.08949 0.34520 0.41072 0.29671 1.13276 0.85884 0.99020 0.92912 1.29692 0.94316 1.04735 0.41646 0.22576 0.37744 1.13276 0.85883 0.99104 0.92870 1.23209 1.01123 1.04326 0.37974 0.25968 0.37355 1.15918 0.83100 0.81186 0.76803 1.11414 0.97816 0.98961 0.33852 0.16231 0.12675 1.15966 0.83047 0.89374 0.64858 1.00482 0.94186 0.96260 0.17534 0.05278 0.31464 1.17427 0.81424 0.72236 0.63512 0.91927 0.85715 0.89174 0.18837 0.07851 0.12143 1.17433 0.81421 0.73278 0.64299 0.90768 0.90894 0.81307 0.17374 0.08748 0.11596 1.17428 0.81428 0.72225 0.62974 0.88762 0.92489 0.85089 0.14054 0.21082 0.04504 1.17425 0.81418 0.72531 0.64059 0.89165 0.87122 0.92160 0.15139 0.12969 0.17217 1.17459 0.81410 0.79198 0.27120 0.77855 0.87167 0.81582 0.12802 0.10309 0.09400 1.17430 0.81397 0.75354 0.36939 0.92159 0.82932 0.83870 -0.15883 -0.16748 0.22583 1.17446 0.81380 0.77821 0.33320 0.77064 0.96092 0.79858 -0.03175 -0.02276 0.18496 1.17437 0.81390 0.75635 0.57523 0.93370 0.94696 0.73643 0.18178 0.15897 0.19685 1.17434 0.81397 0.76339 0.37092 0.77407 0.95266 0.86334 -0.08020 -0.27393 0.23019 1.17429 0.81409 0.74467 0.55208 0.92630 0.91682 0.80302 -0.00112 0.08588 0.28121 1.17438 0.81398 0.75249 0.59548 0.92369 0.95081 0.73895 0.12855 0.12068 0.20796 1.17439 0.81404 0.74308 0.70859 0.84051 0.78645 0.96962 0.08767 0.10904 0.22157 1.17437 0.81396 0.75460 0.39894 0.88818 0.83044 0.87502 -0.16166 0.04665 -0.09066 1.17440 0.81402 0.75386 0.56100 0.92945 0.81173 0.86655 0.12576 0.16029 0.16215 1.17441 0.81404 0.75351 0.55393 0.91282 0.82123 0.87303 0.08092 0.24291 0.21467 1.17442 0.81414 0.75654 0.51987 0.90670 0.81932 0.87690 -0.02599 0.21608 0.16671 1.17442 0.81415 0.75614 0.52036 0.92045 0.81104 0.87159 0.08944 0.14893 0.11465 1.17443 0.81416 0.75721 0.53230 0.93203 0.80878 0.85731 0.12909 0.16206 0.06394 0.51232 0.27378 0.51275 0.27617 0.51104 0.23991 0.51555 0.25838 0.51247 0.27586 0.51424 0.26552 0.50855 0.24233 0.50733 0.25843 0.50385 0.19014 0.51527 0.22485 0.50625 0.20752 0.51106 0.25691 0.51451 0.26204 0.51352 0.23500 0.51596 0.24987 0.51527 0.25139 0.51544 0.25227 0.51526 0.25038 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 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.256108 -0.259821 -0.217985 -0.210889 -0.279556 0.015519 -0.402469 -0.371172 -0.400352 -0.492051 0.156975 0.399653 0.239751 -0.474550 0.411254 -0.297236 -0.406973 -0.454963 0.470186 -0.359228 -0.441486 -0.224687 -0.221148 -0.231322 0.213895 0.211084 0.249056 0.226070 0.211665 0.220248 0.249125 0.234248 0.306013 0.259886 0.286232 0.232031 0.223451 0.251485 0.234177 0.233344 0.232288 0.234359 0.00000 3.76340765e+00 7.57170683e-02 1.17490271e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.5656 0.1925 2.9863 10.0228 -167.8945 -124.2951 -141.3399 -6.5152 -2.8308 2.5492 -23.3847 20.2148 3.1699 -6.5152 -2.8308 2.5492 320.7698 18.1615 2.8839 14.2011 51.1039 -10.5046 11.3153 -7.9074 12.2663 -32.8914 -9369.9889 -3206.5615 -817.2606 -411.4283 406.5123 -116.6515 35.8634 248.2317 66.3469 -2180.1284 -1519.7407 -713.4162 -51.8664 125.6649 12.3569 0 -1105.6321736 8.903E-9 2.641E-5 -17.3859307,15.0291758,2.3567549,-4.8438578,-2.104657,1.8952491 C01 [X(C18H18N2O4)] 3.7634077 0.0757171 1.1749027 @ -0.000063349 -0.000018883 -0.000042937 0.000010495 -0.000013419 -0.000003576 0.000011681 0.000024874 -0.000012052 0.000010465 -0.000002446 -0.000012377 0.000006761 0.000123818 0.000027186 -0.000075043 -0.000023748 0.000035513 0.000014631 0.000032726 -0.000010872 -0.000041868 -0.000056364 -0.000012668 0.000007580 -0.000036704 0.000028507 -0.000012816 0.000006063 -0.000009944 0.000039545 -0.000053452 -0.000003118 -0.000041544 -0.000039535 -0.000008939 0.000060817 -0.000022789 -0.000017189 -0.000005770 0.000021148 0.000023144 0.000105207 0.000006395 -0.000004876 0.000048898 0.000020253 -0.000016529 -0.000058295 0.000010090 -0.000001255 -0.000043070 0.000007533 0.000024293 0.000053484 -0.000010482 0.000068598 -0.000009588 0.000013237 -0.000015824 -0.000020874 -0.000020636 -0.000030741 -0.000018989 -0.000006622 0.000011251 0.000016865 0.000017101 -0.000014872 0.000002934 -0.000000237 -0.000002896 0.000007873 -0.000001725 -0.000006621 0.000001485 -0.000003221 0.000000301 0.000007398 -0.000013580 -0.000008185 0.000001885 0.000009419 0.000008705 -0.000004119 -0.000000136 -0.000006686 0.000000679 0.000004910 0.000005250 -0.000000684 0.000015486 0.000004573 -0.000005420 0.000004966 0.000017057 -0.000003073 0.000005649 0.000001532 0.000020820 -0.000005379 -0.000003278 0.000006079 0.000004353 -0.000000108 -0.000010700 -0.000010647 0.000005541 -0.000009466 0.000003615 -0.000003955 -0.000009736 0.000010979 -0.000001594 0.000002227 0.000010353 -0.000003265 -0.000001151 -0.000004756 -0.000001844 -0.000000968 -0.000001817 -0.000001779 -0.000001286 -0.000006388 -0.000003474 308.20359999999977 AuxInfo=1/0/N:24,22,23,9,7,20,21,10,17,16,8,14,18,19,15,12,13,11,5,6,2,3,4,1/E:(2,3)(6,7)(22,23)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:42OO1O1O1NNCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s2s5s10;s5;s1s12;s12;s6s14;s13;s15s16;s1;s18;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000272161 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:24,22,23,9,7,20,21,10,17,16,8,14,18,19,15,12,13,11,5,6,2,3,4,1/E:(2,3)(6,7)(22,23)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:42OO1O1O1NNCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s2s5s10;s5;s1s12;s12;s6s14;s13;s15s16;s1;s18;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5893.inp" -scrdir="/scratch/" chk=000272161-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272161 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000197 0.000056 0.103972 0.026696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.464214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1973.7380094159 276 648 276 86 86 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 0 308.20359999999977 AuxInfo=1/0/N:24,22,23,9,7,20,21,10,17,16,8,14,18,19,15,12,13,11,5,6,2,3,4,1/E:(2,3)(6,7)(22,23)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:42OO1O1O1NNCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s2s5s10;s5;s1s12;s12;s6s14;s13;s15s16;s1;s18;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.062394 0.000000 6.396846 6.245629 0.000000 6.359524 5.103891 2.282585 0.000000 2.761781 2.331291 6.093966 5.074375 0.000000 5.665992 5.137786 1.294547 1.293012 4.954492 0.000000 4.387360 4.195621 8.270573 6.981141 2.514743 7.085244 0.000000 3.033126 3.722370 7.041264 6.056274 1.495518 5.937713 1.536731 0.000000 4.632540 3.754599 8.915959 7.614112 2.879655 7.720203 1.540858 2.518417 0.000000 4.653811 2.439474 8.130014 6.730866 2.511848 6.917400 2.512570 2.978348 1.542061 0.000000 3.623425 1.268008 6.677608 5.462448 1.403787 5.505137 2.933285 2.572178 2.596632 1.531713 0.000000 2.389122 2.750456 4.807901 4.175836 1.441165 3.775679 3.822570 2.497991 4.306795 3.834842 2.439790 0.000000 1.391881 3.678145 5.018643 5.017452 2.492046 4.277188 4.635002 3.163951 5.058252 4.784127 3.456564 1.431004 0.000000 3.679239 3.119531 3.649503 2.773832 2.465884 2.488871 4.699889 3.541852 5.266871 4.571618 3.154664 1.402451 2.445976 0.000000 4.192157 4.223726 2.375408 2.375964 3.755637 1.474237 6.015696 4.736540 6.615459 5.927253 4.456366 2.433281 2.802954 1.412214 0.000000 2.485715 4.667775 4.177543 4.801533 3.790289 3.772865 5.977393 4.476453 6.466102 6.107420 4.691385 2.471684 1.420638 2.832819 2.426240 0.000000 3.749138 4.898635 2.773606 3.649094 4.286868 2.489447 6.570254 5.130895 7.140504 6.595310 5.101758 2.845713 2.448732 2.464582 1.410956 1.404579 0.000000 1.492077 5.301377 7.072567 7.433923 4.247503 6.564723 5.715464 4.420249 5.872635 5.968550 5.001281 3.759779 2.475409 4.915618 5.120222 2.903357 4.304658 0.000000 2.422531 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7.009535 6.529331 6.579929 7.230103 7.144707 7.212216 6.392382 8.586348 9.180591 7.200967 8.581961 4.347638 2.837429 2.450089 2.448245 1.415866 1.413220 0.000000 4.847068 5.258484 9.052867 7.850743 3.446902 7.909222 1.105824 2.156731 2.197967 3.489319 3.990851 4.638471 5.262633 5.570371 6.813762 6.576609 7.260348 6.032149 5.983033 6.018617 6.417825 6.482818 6.864207 6.895133 0.000000 5.161504 4.347012 8.141555 6.612245 2.870969 6.907284 1.107558 2.183867 2.179918 2.737923 3.177767 4.104106 5.151771 4.676014 6.025168 6.409266 6.785641 6.566517 6.820552 6.781868 7.525904 7.451679 8.143380 8.109877 1.784218 0.000000 2.433671 4.218535 7.484574 6.785911 2.127034 6.485628 2.181275 1.107063 2.859758 3.526926 3.142756 2.865789 3.017474 4.126998 5.155663 4.339784 5.258226 3.636246 3.839870 4.127708 4.493648 4.972990 5.289077 5.500466 2.432155 3.093036 0.000000 3.446564 4.405462 6.626700 5.672602 2.112150 5.560755 2.184252 1.106042 3.480116 3.903680 3.367463 2.628727 3.299669 3.394302 4.460504 4.399599 4.892262 4.777444 5.361193 5.788242 5.994030 6.733759 6.919717 7.253107 2.557069 2.459919 1.787936 0.000000 4.193396 4.042744 9.221114 8.151556 3.149086 8.095492 2.176897 2.737541 1.108009 2.187184 2.967162 4.452894 4.901630 5.608731 6.863930 6.318829 7.180492 5.247706 4.906543 4.380768 5.653562 4.714875 5.924207 5.498435 2.544335 3.093692 2.632127 3.791943 0.000000 5.711899 4.598468 9.889956 8.457304 3.933483 8.665554 2.195020 3.489455 1.105515 2.182302 3.528231 5.371907 6.161877 6.252330 7.628093 7.567979 8.214573 6.906491 6.668485 6.150388 7.374501 6.413918 7.603888 7.155273 2.531497 2.549430 3.833697 4.344076 1.780329 0.000000 5.060373 2.587707 8.709454 7.392275 3.320490 7.540427 3.486772 3.907361 2.208777 1.103875 2.125000 4.508648 5.304817 5.266019 6.545668 6.593659 7.134652 6.228007 6.200202 5.433115 7.299183 5.953126 7.700622 7.098390 4.362962 3.798396 4.264704 4.899666 2.490769 2.609708 0.000000 5.548357 2.822429 8.229163 6.576425 3.080571 6.968218 2.864853 3.541785 2.185030 1.108631 2.129676 4.337349 5.483634 4.785670 6.170387 6.736669 7.032773 6.928076 7.138837 6.650598 8.173022 7.300534 8.717529 8.321989 3.846154 2.645183 4.302464 4.272932 3.095031 2.454038 1.768714 0.000000 4.557283 3.065236 3.981343 2.439471 2.698835 2.696373 4.621192 3.758922 5.179967 4.360572 3.111485 2.170574 3.442636 1.092256 2.173969 3.924829 3.447703 5.883969 6.952647 7.152124 8.049079 8.379763 9.163621 9.312214 5.558654 4.355484 4.564167 3.601735 5.720268 6.052899 5.107485 4.320406 0.000000 2.769590 5.546556 4.824811 5.764672 4.679004 4.646122 6.734455 5.222405 7.184188 6.927188 5.567518 3.466622 2.190644 3.925707 3.414541 1.092910 2.158984 2.586737 4.086922 4.983181 4.922106 6.349301 6.304224 6.914864 7.234604 7.269464 4.886726 5.168375 6.897546 8.287113 7.342756 7.642589 5.017659 0.000000 4.662535 5.879680 2.428048 3.971557 5.379346 2.687781 7.644262 6.194328 8.232774 7.670521 6.165997 3.938195 3.450421 3.444480 2.167165 2.185792 1.092934 4.979281 6.483650 7.212121 7.387250 8.617589 8.767907 9.314546 8.308268 7.840782 6.286815 5.896275 8.255963 9.307496 8.182846 8.089029 4.334156 2.509746 0.000000 2.113210 5.273552 6.782665 7.330328 4.666896 6.387458 6.445436 5.139670 6.474337 6.331388 5.239472 3.998568 2.686467 4.987300 5.008483 2.771758 4.082113 1.108556 2.177821 2.846634 3.293772 4.182012 4.500028 4.856926 6.888232 7.236253 4.487373 5.523040 5.880926 7.523457 6.474613 7.271985 5.986432 2.317927 4.636865 0.000000 2.132087 6.112597 7.009296 7.565941 4.798946 6.618197 6.163090 4.791203 6.550605 6.751575 5.752003 4.162633 2.812511 5.196985 5.224071 2.901596 4.262035 1.107174 2.173075 3.462328 2.638961 4.626350 4.050377 4.862543 6.369385 6.973497 4.004404 4.915818 5.979566 7.581308 7.126997 7.657383 6.210937 2.360552 4.803211 1.805430 0.000000 2.861207 4.581347 8.551696 8.448044 4.421660 7.836307 5.576394 4.818707 4.993412 4.930989 4.410151 4.591839 3.930543 5.835001 6.437023 4.813132 6.018521 2.739331 2.178727 1.096150 3.438426 2.179111 3.923394 3.444444 6.016836 6.504561 4.126848 5.669045 4.154967 5.855994 4.713679 6.011123 6.530555 4.829896 6.829073 2.773475 3.815063 0.000000 3.784484 7.710578 9.351596 9.777695 6.258228 8.908812 6.848817 5.809632 7.131967 7.738316 7.131468 6.055932 4.895804 7.264106 7.492250 5.257850 6.618122 2.750736 2.179629 3.441471 1.097018 3.920759 2.177987 3.440717 6.714539 7.829283 4.763405 6.043292 6.323956 7.984675 8.029466 8.734461 8.183017 4.723274 7.159603 3.549715 2.380896 4.345471 0.000000 5.023827 6.537213 11.041402 10.829406 6.343159 10.286958 6.675485 6.361781 5.826986 6.150407 6.192341 6.841064 6.270435 8.155002 8.875262 7.212542 8.475083 4.711819 3.445253 2.175080 3.919264 1.095502 3.440678 2.180613 6.828512 7.704923 5.547026 7.298540 4.767947 6.346251 5.726389 7.233769 8.751570 7.129626 9.282781 4.934445 5.593726 2.507914 5.016258 0.000000 5.603042 9.014227 11.671243 11.897023 7.740405 11.126035 7.776941 7.147223 7.745607 8.572807 8.356134 7.901124 6.917611 9.233615 9.668466 7.515962 8.910200 4.717968 3.446478 3.922690 2.178151 3.441876 1.095427 2.179515 7.458460 8.858606 6.041220 7.598004 6.749780 8.358730 8.668362 9.622796 10.047704 7.055887 9.526923 5.407037 4.731987 5.018813 2.505062 4.347798 0.000000 6.074968 8.541288 12.393066 12.349038 7.778267 11.710678 7.702831 7.381318 7.179977 7.905236 7.975883 8.219566 7.456472 9.602923 10.242227 8.292552 9.670146 5.443226 3.933044 3.442518 3.441735 2.181889 2.179521 1.095618 7.511052 8.805698 6.369494 8.133526 6.077576 7.624260 7.701947 8.980355 10.288759 8.008490 10.408536 5.930483 5.938119 4.349490 4.346031 2.512671 2.512088 0.000000 C18H18N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:24,22,23,9,7,20,21,10,17,16,8,14,18,19,15,12,13,11,5,6,2,3,4,1/E:(2,3)(6,7)(22,23)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:42OO1O1O1NNCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s2s5s10;s5;s1s12;s12;s6s14;s13;s15s16;s1;s18;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s16;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3428866 0.1396684 0.1091579 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= 16290 NPrTT= 83994 LenC2= 13847 LenP2D= 43190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.83D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 266 266 266 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1105.10506130127 -1105.17985895316 -0.074797651885 -1102.73833588134 2.441523071815 -1105.37784641654 -2.639510535198 -1105.33864006494 0.039206351605 -1105.49596250381 -0.157322438871 -1105.51423485056 -0.018272346757 -1105.52664121425 -0.012406363685 -1105.61263618582 -0.085994971571 -1105.62994799960 -0.017311813775 -1105.63194560862 -0.001997609028 -1105.63215064962 -0.000205040997 -1105.63215791101 -0.000007261390 -1105.63215778090 0.000000130109 -1105.63215954632 -0.000001765418 -1105.63215447940 0.000005066915 -1105.63216446535 -0.000009985947 -1105.63216612070 -0.000001655347 -1105.63216635310 -0.000000232407 -1105.63216636218 -0.000000009078 -1105.63216636240 -0.000000000214 -1105.63216636251 -0.000000000112 -1105.63216636252 -0.000000000011 -1105.63216636 23 1.100362236562e+03 -6.526316165789e+03 2.346583753448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250930 IEndB= 250930 NGot= 402653184 MDV= 402495347 LenX= 402495347 LenY= 402418730 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652484 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 8.21D+02 1.96D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 8.46D+02 8.30D+00. 126 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.56D+00 1.25D-01. 126 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.21D-03 4.83D-03. 90 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.80D-07 4.40D-05. 16 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.50D-11 6.46D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 7.12D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 612 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.398 -21.708 217.824 12.049 18.223 152.728 589.844 -29.618 449.181 38.519 47.632 296.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6789.600S 2018-03-15T00:35:01.000+01:00 -18.82344 -18.78986 -18.78948 -18.72747 -14.20164 -14.04104 -9.99920 -9.99892 -9.98402 -9.96930 -9.96882 -9.94261 -9.94070 -9.93775 -9.93770 -9.93647 -9.92797 -9.92574 -9.92544 -9.92470 -9.92430 -9.91191 -9.90865 -9.90853 -1.09850 -0.99997 -0.94512 -0.94277 -0.86697 -0.81316 -0.79860 -0.75183 -0.73820 -0.72007 -0.70044 -0.69379 -0.68415 -0.65992 -0.62348 -0.60591 -0.59463 -0.56770 -0.56461 -0.54569 -0.53896 -0.51224 -0.48989 -0.48257 -0.47355 -0.46628 -0.45940 -0.45455 -0.45223 -0.43299 -0.43004 -0.42310 -0.41540 -0.40984 -0.40590 -0.40029 -0.39847 -0.39128 -0.39072 -0.38645 -0.37002 -0.36318 -0.35336 -0.34623 -0.34096 -0.32847 -0.32048 -0.31677 -0.31006 -0.30587 -0.30574 -0.30120 -0.29682 -0.26240 -0.25477 -0.24826 -0.24586 -0.24402 -0.22875 -0.22830 -0.20931 -0.19698 -0.12799 -0.06816 -0.06492 -0.05659 -0.03933 -0.02185 0.02715 0.05536 0.06974 0.07503 0.07601 0.07848 0.08130 0.08698 0.10282 0.10715 0.11301 0.11437 0.11699 0.12504 0.12638 0.12977 0.13473 0.13777 0.14341 0.14733 0.14835 0.15470 0.16033 0.16683 0.16959 0.17879 0.18334 0.18695 0.19084 0.19976 0.20184 0.20728 0.21272 0.22240 0.22638 0.23100 0.24083 0.24496 0.25168 0.26312 0.26638 0.27110 0.27554 0.27936 0.28228 0.28644 0.29092 0.29662 0.30558 0.31344 0.31870 0.32205 0.32302 0.32674 0.33027 0.33880 0.33932 0.34537 0.34970 0.35276 0.36127 0.36711 0.37427 0.37663 0.38009 0.38402 0.38918 0.39367 0.39851 0.40227 0.41135 0.41542 0.41707 0.42038 0.43178 0.43465 0.44404 0.45306 0.45653 0.46847 0.47425 0.47999 0.49330 0.49627 0.50208 0.51719 0.53270 0.54010 0.55008 0.55791 0.57243 0.58156 0.59062 0.59591 0.60562 0.60634 0.61941 0.62710 0.63265 0.64908 0.65284 0.67579 0.68954 0.70056 0.70941 0.71219 0.73388 0.73905 0.75181 0.78186 0.81449 0.81872 0.83136 0.84613 0.85205 0.86459 0.87228 0.88561 0.89297 0.90615 0.90998 0.91969 0.93774 0.94180 0.95941 0.97074 0.97340 0.99320 1.00554 1.01234 1.02441 1.03386 1.06647 1.07901 1.08266 1.09273 1.09975 1.10354 1.12548 1.13733 1.14907 1.15727 1.17356 1.22323 1.23716 1.24106 1.26333 1.29894 1.33079 1.33887 1.36672 1.38879 1.39369 1.44414 1.46543 1.55035 1.56655 1.72932 1.76386 1.81174 22.27570 22.31344 22.43324 22.49912 22.51229 22.53498 22.53720 22.56602 22.58392 22.58922 22.63102 22.64083 22.64410 22.65685 22.66413 22.69151 22.75774 22.76085 31.35528 31.55991 41.45719 41.54706 41.56907 41.58578 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 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.256142 -0.259744 -0.217975 -0.210875 -0.279762 0.015508 -0.402479 -0.370764 -0.400487 -0.491860 0.156852 0.399519 0.239828 -0.474469 0.411193 -0.297138 -0.406935 -0.455005 0.470159 -0.359059 -0.441631 -0.224737 -0.221067 -0.231321 0.213896 0.211084 0.248968 0.225993 0.211673 0.220256 0.249116 0.234220 0.305996 0.259859 0.286229 0.232057 0.223466 0.251400 0.234208 0.233364 0.232257 0.234351 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 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.256142 -0.259744 -0.217975 -0.210875 -0.279762 0.015508 0.022501 0.104197 0.031442 -0.008525 0.156852 0.399519 0.239828 -0.168474 0.411193 -0.037279 -0.120706 0.000518 0.470159 -0.107659 -0.207424 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