Gaussian 09 GINC-KIMIK2021 CBGUSER 000235419 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,12,9,10,5,7,6,8,13,2,1,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.3,22.1/rA:40OOOO1CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s7;s8s9;s2s5;s7;s3s4s6;s9;s10;s12;s12;s14;s15s18;s16;s17;s20s21;s5;s6;s7;s8;s11;s11;s14;s15;s1;s16;s17;s18;s19;s2;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15093.inp" -scrdir="/scratch/" chk=000235419.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235419 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 16 16 16 16 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 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 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 (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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 8 31 11 36 13 37 13 6 8 11 23 7 13 24 9 12 25 10 26 10 14 15 27 28 16 17 18 29 19 30 20 32 21 33 19 34 35 22 38 22 39 40 1.441 0.9869 1.4318 0.9775 1.385 0.9972 1.2067 1.537 1.547 1.5371 1.1233 1.5564 1.5181 1.1247 1.5153 1.5166 1.1319 1.5119 1.1163 1.4047 1.4056 1.4033 1.1029 1.1119 1.4018 1.4045 1.395 1.0898 1.3952 1.0905 1.3981 1.0902 1.3967 1.0891 1.3996 1.0891 1.0883 1.3978 1.0892 1.399 1.0892 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 13 6 6 6 8 8 11 5 5 5 7 7 13 6 6 6 9 9 12 1 1 1 5 5 10 7 7 10 8 8 9 2 2 2 5 5 27 7 7 16 3 3 4 9 9 18 10 10 19 12 12 20 12 12 21 14 14 19 15 15 18 16 16 22 17 17 22 20 20 21 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 31 36 37 8 11 23 11 23 23 7 13 24 13 24 24 9 12 25 12 25 25 5 10 26 10 26 26 10 14 14 9 15 15 5 27 28 27 28 28 16 17 17 4 6 6 18 29 29 19 30 30 20 32 32 21 33 33 19 34 34 18 35 35 22 38 38 22 39 39 21 40 40 110.1343 110.9331 111.6377 109.8894 112.8095 107.3694 111.5607 107.23 107.7129 109.8579 114.5216 108.9713 108.6418 108.7063 105.9486 113.4263 108.9795 107.268 112.234 106.2772 108.3942 111.4237 104.321 107.3926 111.4392 109.736 112.3669 122.7401 117.9769 119.282 121.5638 118.4971 119.9244 110.0505 109.9422 102.8923 112.1803 112.4266 108.9481 121.6187 118.888 119.489 118.7152 112.2951 128.7218 120.5014 119.7408 119.7577 120.3952 119.6179 119.9805 120.1417 120.1358 119.7143 120.1627 120.1963 119.6398 120.0919 119.9246 119.9825 119.7967 120.094 120.108 120.2545 119.7697 119.9754 120.2045 119.8431 119.9521 119.7469 120.1589 120.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 31 31 31 36 36 36 37 37 8 8 8 11 11 11 23 23 23 6 6 6 11 11 11 23 23 23 6 6 6 8 8 8 23 23 23 5 5 5 13 13 13 24 24 24 5 5 7 7 24 24 6 6 12 12 25 25 6 6 9 9 25 25 1 1 5 5 26 26 7 7 14 14 7 7 10 10 8 8 9 9 7 7 17 17 7 7 16 16 9 9 29 29 10 10 30 30 12 12 32 32 12 12 33 33 14 14 34 34 16 16 38 38 17 17 39 39 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 8 8 8 11 11 11 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 5 10 26 5 27 28 4 6 7 13 24 7 13 24 7 13 24 1 10 26 1 10 26 1 10 26 2 27 28 2 27 28 2 27 28 9 12 25 9 12 25 9 12 25 3 4 3 4 3 4 10 14 10 14 10 14 16 17 16 17 16 17 9 15 9 15 9 15 8 15 8 15 18 29 18 29 19 30 19 30 20 32 20 32 21 33 21 33 19 34 19 34 18 35 18 35 22 38 22 38 22 39 22 39 15 35 15 35 21 40 21 40 20 40 20 40 49.1379 169.496 -71.0633 -68.9988 55.0526 170.991 -4.6052 -179.1763 63.7535 -58.815 -177.2513 -171.0697 66.3618 -52.0745 -52.5556 -175.1241 66.4396 63.2348 -52.8401 -177.9549 -62.6551 -178.7299 56.1552 179.6315 63.5566 -61.5582 170.5427 47.7985 -75.4047 -65.1931 172.0628 48.8595 52.2292 -70.5149 166.2819 -41.6035 84.2071 -158.6407 84.3795 -149.8098 -32.6576 -160.7613 -34.9506 82.2015 -40.0791 146.0259 -163.3042 22.8009 80.0528 -93.8422 10.3443 -169.2688 -113.7141 66.6728 127.9594 -51.6537 -94.6534 84.592 31.8442 -148.9104 148.9118 -31.8428 -99.0809 79.5203 21.2669 -160.1319 144.9013 -36.4975 0.0537 -178.5278 179.6619 1.0804 179.0967 -0.7851 -0.5301 179.588 -179.5804 -0.4952 -0.9557 178.1295 179.0714 -1.9773 -0.1696 178.7818 -179.0583 1.3406 0.2035 -179.3977 -0.157 -179.7969 179.7248 0.0849 0.2642 179.841 -178.8177 0.7591 -0.0464 179.713 -179.0022 0.7572 -0.0217 -179.8417 179.5817 -0.2383 0.2925 -179.2842 179.9322 0.3555 0.229 179.9563 -179.5299 0.1975 -0.1948 -179.9224 179.625 -0.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12923 LenP2D= 41974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.76D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00313 0.00489 0.00614 0.00769 0.00926 0.01184 0.01289 0.01378 0.01470 0.01574 0.01888 0.02043 0.02066 0.02075 0.02084 0.02086 0.02098 0.02108 0.02112 0.02115 0.02118 0.02120 0.02121 0.02127 0.02135 0.03048 0.03343 0.04268 0.04403 0.04818 0.04888 0.05012 0.05179 0.05480 0.05748 0.05922 0.05996 0.06039 0.06832 0.08114 0.11169 0.11476 0.12474 0.13608 0.15764 0.15888 0.15968 0.15996 0.15999 0.15999 0.15999 0.16000 0.16002 0.16030 0.16043 0.16280 0.16674 0.17794 0.19783 0.21421 0.21987 0.22000 0.22001 0.22660 0.22848 0.23537 0.23599 0.24484 0.24850 0.25054 0.26135 0.27110 0.27825 0.30025 0.30257 0.30401 0.30779 0.31000 0.31286 0.31438 0.31775 0.32045 0.32545 0.33481 0.34681 0.34764 0.34841 0.34902 0.34904 0.34907 0.34930 0.35011 0.35030 0.35585 0.38623 0.40135 0.40627 0.41439 0.41592 0.41744 0.44366 0.45146 0.45342 0.45630 0.45787 0.45894 0.46166 0.47039 0.47926 0.48765 0.50274 0.51755 0.90492 RFO step: Lambda=-3.97346683D-09. 1 2 0.00020765 0.00000002 0.00000005 0.00000004 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 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 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 D111 D112 D113 D114 D115 D116 2.79697 1.88256 2.79793 1.87119 2.66032 1.88197 2.35821 2.94830 2.92821 2.92285 2.09967 2.95058 2.89149 2.09574 2.88906 2.90751 2.09284 2.87510 2.10074 2.68037 2.67916 2.67973 2.09529 2.07375 2.67850 2.68385 2.66096 2.07265 2.66039 2.07098 2.67245 2.07088 2.66763 2.07523 2.67685 2.07066 2.07037 2.67030 2.07126 2.67393 2.07105 2.07063 1.84362 1.91550 1.89288 1.94741 1.97674 1.83259 1.94207 1.86606 1.89134 1.90824 2.01513 1.87413 1.91392 1.90424 1.84454 1.93631 1.92580 1.86452 1.99018 1.86874 1.87190 1.94032 1.88962 1.88028 1.98308 1.87698 1.89038 2.13264 2.07380 2.07672 2.13796 2.05808 2.08714 1.95237 1.93169 1.82329 1.92659 1.93567 1.89104 2.14055 2.07617 2.06635 2.11262 1.95199 2.21474 2.11604 2.07584 2.09125 2.11305 2.07082 2.09914 2.10749 2.08460 2.09082 2.11263 2.08370 2.08677 2.08891 2.09565 2.09857 2.08441 2.09916 2.09962 2.10029 2.08938 2.09349 2.09526 2.09282 2.09507 2.08431 2.10004 2.09879 1.24092 -2.85230 -0.81149 -1.17329 0.98299 3.01481 -0.08413 -3.13799 1.09416 -1.07334 -3.12522 -2.98139 1.13430 -0.91759 -0.92105 -3.08855 1.14275 1.45096 -0.68586 -2.77782 -0.77550 -2.91231 1.27892 -2.83766 1.30871 -0.78325 -2.90443 1.21959 -0.87647 -0.69398 -2.85314 1.33399 1.35289 -0.80628 -2.90233 -0.91002 1.31289 -2.94103 1.31570 -2.74458 -0.71532 -2.95491 -0.73201 1.29726 -1.17724 2.05836 2.94142 -0.10617 0.89114 -2.15644 0.37286 -2.76040 -1.81435 1.33558 2.40127 -0.73199 -1.80546 1.31921 0.38730 -2.77121 2.45307 -0.70545 -2.03647 1.11176 0.12809 -3.00686 2.21243 -0.92252 0.02988 -3.11846 -3.12006 0.01479 3.12509 -0.00532 -0.00844 -3.13885 3.12560 -0.03583 -0.00956 3.11220 3.11699 -0.04976 -0.00777 3.10867 -3.11739 0.03802 0.00800 -3.11977 -0.00346 -3.13420 3.12686 -0.00388 -0.00239 3.13580 -3.12383 0.01436 0.00124 3.13534 -3.11512 0.01899 -0.00165 -3.13399 3.12609 -0.00625 0.00888 -3.12931 3.13959 0.00140 0.00525 3.13630 -3.12884 0.00221 -0.00503 -3.13610 3.12729 -0.00377 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 -0.00002 0.00000 -0.00004 0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00017 0.00015 0.00020 -0.00002 0.00003 0.00009 0.00009 0.00005 0.00007 0.00007 0.00003 0.00008 0.00008 0.00004 -0.00031 -0.00026 -0.00028 -0.00032 -0.00027 -0.00028 -0.00030 -0.00025 -0.00027 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 -0.00004 -0.00004 -0.00005 0.00007 0.00004 0.00003 0.00010 0.00006 0.00006 0.00006 0.00003 0.00002 0.00007 0.00012 0.00006 0.00011 0.00012 0.00017 -0.00006 -0.00010 -0.00003 -0.00007 -0.00006 -0.00010 0.00024 0.00019 0.00023 0.00018 0.00027 0.00022 0.00033 0.00026 0.00029 0.00022 0.00029 0.00022 -0.00014 -0.00006 -0.00010 -0.00003 0.00004 0.00004 0.00001 0.00000 0.00009 0.00010 0.00002 0.00003 -0.00006 -0.00010 -0.00001 -0.00006 0.00005 0.00004 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00005 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.79699 1.88257 2.79791 1.87119 2.66028 1.88197 2.35823 2.94825 2.92821 2.92284 2.09968 2.95060 2.89150 2.09576 2.88905 2.90751 2.09283 2.87510 2.10075 2.68038 2.67916 2.67973 2.09529 2.07375 2.67850 2.68384 2.66096 2.07265 2.66038 2.07099 2.67245 2.07088 2.66763 2.07523 2.67685 2.07066 2.07037 2.67030 2.07126 2.67393 2.07105 2.07063 1.84371 1.91549 1.89288 1.94738 1.97678 1.83261 1.94206 1.86607 1.89132 1.90823 2.01516 1.87416 1.91391 1.90419 1.84454 1.93632 1.92579 1.86449 1.99015 1.86878 1.87191 1.94031 1.88961 1.88031 1.98305 1.87698 1.89041 2.13264 2.07379 2.07672 2.13795 2.05809 2.08713 1.95234 1.93171 1.82331 1.92658 1.93564 1.89107 2.14054 2.07617 2.06635 2.11261 1.95203 2.21471 2.11604 2.07583 2.09126 2.11305 2.07083 2.09913 2.10749 2.08460 2.09082 2.11263 2.08370 2.08678 2.08891 2.09565 2.09857 2.08441 2.09915 2.09962 2.10028 2.08938 2.09350 2.09526 2.09282 2.09507 2.08431 2.10004 2.09879 1.24095 -2.85232 -0.81147 -1.17313 0.98315 3.01502 -0.08415 -3.13796 1.09425 -1.07325 -3.12517 -2.98132 1.13436 -0.91756 -0.92097 -3.08847 1.14279 1.45065 -0.68612 -2.77809 -0.77581 -2.91258 1.27863 -2.83796 1.30846 -0.78351 -2.90444 1.21959 -0.87648 -0.69401 -2.85317 1.33394 1.35284 -0.80631 -2.90239 -0.90994 1.31293 -2.94100 1.31579 -2.74452 -0.71526 -2.95485 -0.73198 1.29728 -1.17717 2.05848 2.94148 -0.10606 0.89126 -2.15627 0.37280 -2.76049 -1.81438 1.33550 2.40121 -0.73209 -1.80522 1.31940 0.38753 -2.77103 2.45333 -0.70523 -2.03614 1.11202 0.12838 -3.00664 2.21272 -0.92231 0.02974 -3.11852 -3.12016 0.01477 3.12514 -0.00528 -0.00843 -3.13885 3.12569 -0.03573 -0.00954 3.11222 3.11693 -0.04986 -0.00778 3.10861 -3.11735 0.03807 0.00800 -3.11977 -0.00345 -3.13419 3.12688 -0.00386 -0.00240 3.13580 -3.12384 0.01436 0.00124 3.13535 -3.11506 0.01904 -0.00165 -3.13399 3.12610 -0.00624 0.00886 -3.12934 3.13958 0.00138 0.00525 3.13631 -3.12884 0.00222 -0.00505 -3.13610 3.12728 -0.00378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001269 0.000208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.281718e-09 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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 8 31 11 36 13 37 13 6 8 11 23 7 13 24 9 12 25 10 26 10 14 15 27 28 16 17 18 29 19 30 20 32 21 33 19 34 35 22 38 22 39 40 1.4801 0.9962 1.4806 0.9902 1.4078 0.9959 1.2479 1.5602 1.5495 1.5467 1.1111 1.5614 1.5301 1.109 1.5288 1.5386 1.1075 1.5214 1.1117 1.4184 1.4178 1.4181 1.1088 1.0974 1.4174 1.4202 1.4081 1.0968 1.4078 1.0959 1.4142 1.0959 1.4116 1.0982 1.4165 1.0957 1.0956 1.4131 1.0961 1.415 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 13 6 6 6 8 8 11 5 5 5 7 7 13 6 6 6 9 9 12 1 1 1 5 5 10 7 7 10 8 8 9 2 2 2 5 5 27 7 7 16 3 3 4 9 9 18 10 10 19 12 12 20 12 12 21 14 14 19 15 15 18 16 16 22 17 17 22 20 20 21 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 31 36 37 8 11 23 11 23 23 7 13 24 13 24 24 9 12 25 12 25 25 5 10 26 10 26 26 10 14 14 9 15 15 5 27 28 27 28 28 16 17 17 4 6 6 18 29 29 19 30 30 20 32 32 21 33 33 19 34 34 18 35 35 22 38 38 22 39 39 21 40 40 105.6319 109.7503 108.4542 111.5785 113.2591 104.9998 111.2726 106.9174 108.3658 109.3339 115.4587 107.3797 109.6594 109.1051 105.6843 110.9421 110.3403 106.829 114.0288 107.0711 107.2518 111.1721 108.2672 107.7322 113.6224 107.543 108.3107 122.1911 118.82 118.9872 122.4958 117.9191 119.5841 111.8625 110.6778 104.4668 110.3855 110.9056 108.3485 122.6446 118.9556 118.393 121.0444 111.8411 126.8951 121.2403 118.9368 119.8198 121.0688 118.6494 120.272 120.7504 119.4386 119.7954 121.045 119.3871 119.5632 119.686 120.0717 120.2394 119.4279 120.2727 120.2991 120.3376 119.7127 119.9484 120.0497 119.9096 120.0386 119.4222 120.3233 120.2517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 31 31 31 36 36 36 37 37 8 8 8 11 11 11 23 23 23 6 6 6 11 11 11 23 23 23 6 6 6 8 8 8 23 23 23 5 5 5 13 13 13 24 24 24 5 5 7 7 24 24 6 6 12 12 25 25 6 6 9 9 25 25 1 1 5 5 26 26 7 7 14 14 7 7 10 10 8 8 9 9 7 7 17 17 7 7 16 16 9 9 29 29 10 10 30 30 12 12 32 32 12 12 33 33 14 14 34 34 16 16 38 38 17 17 39 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 8 8 8 11 11 11 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 5 10 26 5 27 28 4 6 7 13 24 7 13 24 7 13 24 1 10 26 1 10 26 1 10 26 2 27 28 2 27 28 2 27 28 9 12 25 9 12 25 9 12 25 3 4 3 4 3 4 10 14 10 14 10 14 16 17 16 17 16 17 9 15 9 15 9 15 8 15 8 15 18 29 18 29 19 30 19 30 20 32 20 32 21 33 21 33 19 34 19 34 18 35 18 35 22 38 22 38 22 39 22 39 15 35 15 35 21 40 21 40 20 40 20 71.0994 -163.4245 -46.495 -67.2248 56.3214 172.7361 -4.8202 -179.7935 62.691 -61.4976 -179.0621 -170.821 64.9904 -52.5741 -52.7724 -176.961 65.4745 83.1337 -39.2968 -159.1571 -44.4327 -166.8631 73.2766 -162.5859 74.9837 -44.8767 -166.4117 69.8776 -50.2178 -39.7618 -163.4726 76.432 77.5146 -46.1962 -166.2915 -52.1401 75.223 -168.5086 75.3839 -157.253 -40.9847 -169.304 -41.9409 74.3275 -67.4507 117.9354 168.5309 -6.083 51.0588 -123.5551 21.3636 -158.1591 -103.9545 76.5228 137.5828 -41.9399 -103.4454 75.585 22.1908 -158.7788 140.5504 -40.4193 -116.6811 63.6991 7.3392 -172.2806 126.763 -52.8568 1.712 -178.6743 -178.7662 0.8475 179.0547 -0.3049 -0.4835 -179.8431 179.0836 -2.053 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 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8.147886 7.479802 4.345046 2.512618 5.809302 5.100608 8.040950 2.521104 0.000000 3.587208 0.990189 4.983495 6.119864 2.758809 4.244851 5.225147 3.111875 5.356990 4.530622 2.040464 5.430612 5.067326 6.697148 5.358039 5.316326 6.251024 7.279682 6.699341 6.035914 6.875032 6.779291 2.751117 4.478759 6.215602 2.631142 2.396266 2.885765 7.445383 5.156404 2.993782 5.045681 6.679010 8.357977 7.443993 0.000000 3.880311 4.951161 0.995896 2.371360 4.003833 3.293565 4.481307 4.480017 5.042547 5.026576 3.857615 5.719293 1.965008 6.080680 6.041120 6.814943 6.072885 6.945933 6.927140 7.997227 7.372854 8.246532 5.013724 3.496366 4.406846 5.464495 4.294879 2.969143 6.429368 6.347371 4.151752 6.918977 5.545913 7.834221 7.803456 5.789135 0.000000 7.262742 6.884607 7.974847 7.595467 5.342471 5.584321 4.768617 5.785234 5.006473 5.497329 6.430968 3.450109 7.045664 5.328101 6.226002 2.176669 3.912061 6.073245 6.495316 1.096063 3.436947 2.178185 4.324474 5.635955 5.496767 5.615775 6.320134 7.381328 5.356114 6.871268 7.607849 2.502068 5.010079 6.614325 7.293759 6.303661 8.875359 0.000000 8.305122 7.897618 7.052493 6.943945 5.973642 5.249874 4.725623 7.135038 5.978956 7.007320 6.757855 3.454561 6.393003 6.416790 8.225215 3.918392 2.176404 7.723737 8.548402 3.437138 1.095952 2.180793 5.347870 4.596724 4.761017 7.552777 6.228857 7.353559 5.926107 9.068039 8.693540 5.013909 2.499956 8.243236 9.582948 7.682702 7.854363 4.345632 0.000000 8.660823 8.020126 8.368085 8.195531 6.365313 6.178971 5.486138 7.267781 6.299481 7.099440 7.248553 3.948371 7.591465 6.649175 8.097405 3.446540 3.442641 7.700156 8.375357 2.181931 2.182897 1.095732 5.419870 5.798969 5.900494 7.338119 6.805915 8.105553 6.340862 8.846494 8.986981 4.348375 4.346197 8.183974 9.289859 7.526533 9.268973 2.513455 2.515634 0.000000 0.3368363 0.2556224 0.2032600 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= 252 253 253 253 253 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12890 LenP2D= 41703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.88D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 249 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.926152467760 -995.966436235049 -0.040283767289 -996.215644674560 -0.249208439511 -996.221823036097 -0.006178361537 -996.315413762814 -0.093590726717 -996.318382453280 -0.002968690466 -996.318585003612 -0.000202550333 -996.318669250619 -0.000084247007 -996.318675181253 -0.000005930634 -996.318821612739 -0.000146431486 -996.318822158080 -0.000000545341 -996.318822118067 0.000000040013 -996.318822454743 -0.000000336676 -996.318822482773 -0.000000028030 -996.318822484265 -0.000000001492 -996.318822484548 -0.000000000283 -996.318822484521 0.000000000027 -996.318822484571 -0.000000000049 -996.318822485 18 9.924687255331e+02 -6.033848674463e+03 2.191101074013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.31258873e-01 6.41691416e-01 6.23950980e-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 8 8 8 8 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 0.020077244 -0.005345198 -0.014115983 0.015757007 0.000101852 0.022962253 0.017601905 0.024657084 0.003854516 -0.013876963 -0.030041770 -0.058922427 -0.001535995 0.003038233 0.003629386 -0.007594311 -0.002863571 -0.002890482 -0.003402555 0.002601571 -0.016822927 -0.007618038 -0.000645943 0.010872547 -0.000104623 0.004736063 -0.002730847 0.002103114 0.004064033 0.009467456 0.008048191 -0.000089916 -0.004541082 0.005601890 -0.003438131 -0.007002619 0.008244376 0.021067081 0.038483861 -0.002621420 -0.000330629 -0.002817911 0.004723051 -0.000876572 0.003482578 0.002934842 -0.002454516 0.005425375 -0.000438365 0.002453106 -0.003001695 -0.006101408 -0.008281356 -0.003831244 0.006362420 -0.008554158 0.003218781 -0.001711208 -0.002954981 0.009837875 -0.007293188 0.006074749 -0.005784138 -0.009716822 0.001666870 0.004395423 0.005292997 0.003130902 -0.005495816 0.005518202 -0.007111917 -0.000507871 0.000642713 0.003709923 0.013475094 -0.007739517 -0.000899970 -0.000693688 -0.003383930 0.002424383 -0.006809939 -0.011250373 0.002128233 0.000906075 -0.003617942 0.000953358 -0.002578102 0.002699063 0.000937066 0.002590806 0.001972968 0.002141055 0.000931505 0.002486330 -0.002844522 0.000903468 0.002164459 0.000973497 -0.005052640 -0.002015691 -0.003961158 -0.001307670 0.001972497 -0.004499917 0.001323541 -0.008678064 -0.000509741 0.006474594 -0.006029899 -0.002332023 -0.001181948 -0.001168794 -0.001526427 0.004301377 -0.003513907 0.002102874 -0.002376118 -0.004790257 0.000600485 0.001928636 0.058922427 0.009776290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -996.338810503475 -996.338819636175 -0.000009132700 -996.338819172026 0.000000464149 -996.338819831453 -0.000000659428 -996.338819845024 -0.000000013571 -996.338819855111 -0.000000010087 -996.338819855458 -0.000000000347 -996.338819855495 -0.000000000037 -996.338819855532 -0.000000000036 -996.338819856 9 9.914403112361e+02 -5.987024774319e+03 2.168441808300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809212 -18.775775 -18.764777 -18.750713 -10.036308 -9.954954 -9.947185 -9.934957 -9.922466 -9.922129 -9.921038 -9.912771 -9.912461 -9.911778 -9.911297 -9.910732 -9.908445 -9.908142 -9.901934 -9.900658 -9.898611 -9.898390 -1.015100 -0.940371 -0.934708 -0.917375 -0.798314 -0.776747 -0.755209 -0.712603 -0.687864 -0.679899 -0.672733 -0.662129 -0.617077 -0.607303 -0.561298 -0.553612 -0.543358 -0.537843 -0.530302 -0.494331 -0.469275 -0.465852 -0.459077 -0.449300 -0.442517 -0.424470 -0.416436 -0.413392 -0.408723 -0.401086 -0.396027 -0.388576 -0.378459 -0.373647 -0.368649 -0.360221 -0.357939 -0.349355 -0.346827 -0.333240 -0.326077 -0.317327 -0.314712 -0.307816 -0.301152 -0.300068 -0.285808 -0.284429 -0.275083 -0.267449 -0.238210 -0.234313 -0.232964 -0.225634 -0.222588 -0.213147 -0.208202 -0.053576 -0.048353 -0.042281 -0.035310 -0.033008 0.018970 0.040589 0.070367 0.078160 0.086031 0.089379 0.098864 0.102916 0.105071 0.114684 0.121737 0.129730 0.131144 0.133835 0.138768 0.141211 0.144690 0.146541 0.153946 0.157878 0.164514 0.165306 0.173726 0.177032 0.184261 0.202573 0.204686 0.209566 0.219517 0.223728 0.226934 0.231412 0.242207 0.249725 0.252624 0.269096 0.271690 0.275229 0.282158 0.287075 0.295846 0.298698 0.302506 0.314222 0.328002 0.330446 0.336866 0.342727 0.345226 0.347734 0.352585 0.362137 0.368448 0.372585 0.374163 0.380323 0.386783 0.389912 0.392693 0.400369 0.409260 0.412427 0.417730 0.419941 0.429515 0.430803 0.437330 0.439628 0.448712 0.455246 0.472092 0.474328 0.489691 0.492685 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-1.52927 0.09124 -0.55823 1.35698 0.19296 -1.83675 -0.50740 0.33411 0.83270 -1.17250 -1.00920 0.09046 0.02481 -0.01060 -0.01868 -0.06837 -0.06341 0.05504 0.03149 -0.04741 -0.08506 0.05356 -0.02005 0.02088 0.01020 -0.00332 -0.02593 0.00976 -0.04471 -0.00739 -0.04372 -0.03915 -0.00098 0.00348 -0.00162 -0.00084 -0.01124 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13238 0.85941 0.94585 0.92976 1.00561 1.21689 1.20634 0.29348 0.42909 0.41905 1.13235 0.85950 0.94424 0.91112 1.12429 1.34452 0.96608 0.41040 0.54564 0.21773 1.13237 0.85935 0.95217 0.89637 1.12591 1.13661 1.18235 0.35739 0.38218 0.41431 1.13254 0.85913 0.97833 0.85331 1.15606 1.13328 1.08545 0.39693 0.31976 0.29711 1.17432 0.81394 0.72050 0.59538 0.90246 0.86971 0.85009 0.07753 0.02867 0.11800 1.17429 0.81392 0.71849 0.66138 0.86936 0.91022 0.85408 0.10200 0.12206 0.03115 1.17426 0.81386 0.71171 0.75177 0.85978 0.85834 0.92818 0.05433 0.05186 0.21017 1.17442 0.81388 0.72985 0.68555 0.73520 0.89437 0.92352 0.03302 0.14294 0.18370 1.17436 0.81374 0.74975 0.44910 0.86143 0.90633 0.82210 -0.07722 -0.09340 0.06877 1.17434 0.81377 0.75086 0.44664 0.86810 0.90550 0.82837 -0.10304 -0.10795 0.09883 1.17441 0.81411 0.73706 0.65634 0.90500 0.90932 0.76896 0.22352 0.15065 0.11689 1.17442 0.81385 0.75286 0.42785 0.87571 0.82154 0.87545 -0.08790 0.04328 -0.15443 1.17470 0.81383 0.80824 0.25840 0.79377 0.77226 0.84619 0.14981 0.07447 0.14602 1.17436 0.81400 0.75217 0.54721 0.87220 0.91808 0.83154 0.22115 0.03203 0.24043 1.17438 0.81398 0.75302 0.56224 0.87088 0.91756 0.82653 0.21348 0.01613 0.22862 1.17438 0.81398 0.75099 0.56633 0.90239 0.83431 0.87881 0.12274 0.21586 0.14074 1.17438 0.81402 0.74962 0.55906 0.89465 0.82414 0.89736 0.07885 0.21443 0.22495 1.17441 0.81413 0.75440 0.53698 0.85463 0.93359 0.81723 0.08600 0.11819 0.16020 1.17440 0.81413 0.75327 0.54150 0.85786 0.93233 0.81793 0.11087 0.10959 0.14075 1.17442 0.81412 0.75475 0.53020 0.88848 0.81929 0.89588 0.02345 0.16779 0.17636 1.17442 0.81413 0.75470 0.53006 0.89904 0.82298 0.88163 0.10649 0.20337 0.04897 1.17442 0.81416 0.75472 0.53889 0.90733 0.81639 0.87911 0.14943 0.14760 0.06158 0.51396 0.23312 0.51002 0.22057 0.50991 0.23142 0.51644 0.28150 0.51583 0.27365 0.51201 0.19337 0.51666 0.24145 0.51564 0.23211 0.47901 0.14900 0.51470 0.22687 0.51654 0.24723 0.51629 0.25695 0.51614 0.25772 0.48856 0.16791 0.47131 0.14882 0.51607 0.25746 0.51613 0.25723 0.51577 0.25428 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 O O O O 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 -0.437853 -0.455888 -0.439019 -0.211904 -0.150601 -0.256950 -0.414268 -0.316438 0.325029 0.324581 -0.456248 0.457387 0.162310 -0.403156 -0.376819 -0.400532 -0.431460 -0.249753 -0.252654 -0.244709 -0.235787 -0.243623 0.252914 0.269406 0.258674 0.202066 0.210527 0.294621 0.241899 0.252252 0.371990 0.258431 0.236228 0.226752 0.226139 0.343525 0.379867 0.226474 0.226640 0.229951 0.00000 -1.08486111e+00 6.89894033e-01 8.63055427e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7574 1.7535 2.1937 3.9358 -129.2711 -121.3123 -121.5570 -1.5672 1.1002 -5.6453 -5.2243 2.7345 2.4898 -1.5672 1.1002 -5.6453 -55.7789 -53.7018 29.0213 -2.2307 18.9434 -3.1800 -10.9363 18.5250 -19.9354 -24.4726 -3734.0020 -2614.1234 -1271.1219 -26.2429 -60.5858 -23.5617 -38.6796 69.4834 -56.8111 -1096.4506 -810.1779 -647.2163 -146.0090 3.3404 65.6999 0 -996.3388199 3.806E-9 6.059E-6 -3.8841181,2.0330358,1.8510823,-1.1651814,0.8179947,-4.1971438 C01 [X(C18H18O4)] -1.0848611 0.689894 0.8630554 @ -0.000007119 -0.000010580 -0.000011172 -0.000000542 -0.000003166 -0.000000304 -0.000009526 -0.000017276 -0.000004248 -0.000001314 -0.000005378 -0.000010467 -0.000011552 -0.000000347 -0.000014762 0.000013577 -0.000000952 0.000017176 -0.000005440 -0.000007283 0.000001001 0.000011491 -0.000005412 -0.000009592 -0.000003354 0.000004265 -0.000003151 -0.000001166 -0.000000310 0.000001704 0.000003641 0.000005016 0.000005912 -0.000002139 0.000001140 -0.000000668 0.000007026 0.000031882 0.000012149 -0.000000894 -0.000001313 -0.000002928 -0.000002340 -0.000000478 -0.000006853 0.000000850 0.000002604 0.000004540 0.000001133 -0.000000021 0.000003843 -0.000003013 0.000002755 -0.000005789 0.000001479 0.000001128 -0.000005842 0.000004245 -0.000002682 0.000002504 -0.000001103 0.000000008 0.000008745 0.000001387 0.000000689 0.000001954 -0.000000754 -0.000000159 0.000002222 -0.000006244 0.000002313 0.000000545 -0.000000578 0.000007125 0.000000671 -0.000001290 -0.000002025 0.000004041 0.000001396 -0.000003138 0.000005201 0.000000487 -0.000004548 0.000002415 -0.000001641 0.000003231 -0.000002022 0.000001049 -0.000003030 -0.000005487 0.000009585 0.000009219 0.000001903 0.000000759 -0.000003385 -0.000000639 -0.000001503 0.000002215 0.000004793 -0.000001282 0.000001889 -0.000006011 -0.000000907 -0.000000059 -0.000007451 0.000003279 -0.000006293 0.000000186 -0.000001825 0.000003717 0.000000191 0.000002472 -0.000001941 0.000002544 -0.000000289 0.000001207 0.000006935 0.000001959 -0.000000628 0.000006212 280.19019999999983 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,12,9,10,5,7,6,8,13,2,1,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.3,22.1/rA:40OOOO1CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s7;s8s9;s2s5;s7;s3s4s6;s9;s10;s12;s12;s14;s15s18;s16;s17;s20s21;s5;s6;s7;s8;s11;s11;s14;s15;s1;s16;s17;s18;s19;s2;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000235419 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,12,9,10,5,7,6,8,13,2,1,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.3,22.1/rA:40OOOO1CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s7;s8s9;s2s5;s7;s3s4s6;s9;s10;s12;s12;s14;s15s18;s16;s17;s20s21;s5;s6;s7;s8;s11;s11;s14;s15;s1;s16;s17;s18;s19;s2;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16097.inp" -scrdir="/scratch/" chk=000235419-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 000235419 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 16 16 16 16 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 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 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 (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| 0.000202 0.000051 0.067708 0.013009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.699509e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1830.8038349556 256 600 256 79 79 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 40 40 40 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 0 280.19019999999983 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,12,9,10,5,7,6,8,13,2,1,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.3,22.1/rA:40OOOO1CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s7;s8s9;s2s5;s7;s3s4s6;s9;s10;s12;s12;s14;s15s18;s16;s17;s20s21;s5;s6;s7;s8;s11;s11;s14;s15;s1;s16;s17;s18;s19;s2;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.949177 0.000000 3.481396 4.216905 0.000000 3.594576 5.493578 2.313244 0.000000 2.499685 2.507991 3.114974 3.605524 0.000000 3.255071 3.890806 2.434305 2.488210 1.560176 0.000000 4.020678 5.053614 3.779881 2.846991 2.546576 1.561379 0.000000 1.480094 2.828353 3.818761 3.740349 1.549543 2.571668 3.050500 0.000000 3.530546 5.196792 4.476500 3.144236 2.917717 2.545901 1.528824 2.577854 0.000000 2.432520 4.340158 4.478276 3.537955 2.570063 2.896048 2.580624 1.521439 1.418392 0.000000 2.852847 1.480601 2.988619 4.364646 1.546705 2.594664 3.943123 2.555865 4.422536 3.915853 0.000000 5.152558 5.514368 4.905511 4.322159 3.160927 2.544648 1.538589 3.919403 2.572975 3.564112 4.469005 0.000000 3.135739 4.448833 1.407782 1.247913 2.612993 1.530108 2.527180 3.139557 3.155090 3.388047 3.204590 3.848205 0.000000 4.690373 6.573344 5.640347 3.891701 4.332271 3.834948 2.537132 3.861297 1.417751 2.443543 5.840051 3.280652 4.252858 0.000000 3.000638 5.199182 5.631848 4.499601 3.871246 4.294154 3.871314 2.519131 2.451269 1.418053 5.070685 4.779039 4.583867 2.805616 0.000000 5.483812 5.624034 5.963655 5.421999 3.573286 3.532632 2.594037 4.064612 2.974516 3.672892 4.891800 1.417399 4.929184 3.529917 4.662591 0.000000 6.259938 6.326754 5.272784 4.909238 4.095573 3.232430 2.549532 5.129108 3.852823 4.907907 5.132933 1.420231 4.403129 4.431528 6.160797 2.437322 0.000000 5.013864 7.167907 6.595464 4.790098 5.210557 4.977085 3.846016 4.355849 2.462430 2.835672 6.668052 4.571149 5.259173 1.408121 2.438877 4.549521 5.786281 0.000000 4.310402 6.575579 6.591235 5.050287 5.026121 5.164164 4.373063 3.829545 2.844999 2.460353 6.344015 5.198430 5.397333 2.442342 1.407818 5.042452 6.539329 1.416527 0.000000 6.773684 6.497654 7.105094 6.725293 4.707012 4.721725 3.889370 5.328521 4.376898 5.045309 5.834609 2.461457 6.172102 4.786878 5.958834 1.414201 2.816043 5.738096 6.272298 0.000000 7.416419 7.115502 6.534096 6.317536 5.115565 4.501065 3.860155 6.180156 5.016470 6.005764 6.038423 2.465295 5.759220 5.486917 7.193593 2.822497 1.411650 6.762425 7.530286 2.441999 0.000000 7.643453 7.194236 7.357033 7.112104 5.376412 5.123058 4.390463 6.268143 5.233231 6.067473 6.352404 2.852645 6.527715 5.640654 7.112601 2.452636 2.448551 6.747543 7.420747 1.413062 1.414985 0.000000 3.410350 2.892584 4.081224 4.451744 1.111100 2.136823 2.645936 2.153516 3.088336 2.910009 2.170208 2.685499 3.507013 4.408611 4.165394 2.771201 3.636555 5.319770 5.223062 3.751280 4.430938 4.481675 0.000000 4.177087 4.183948 2.575543 3.156867 2.167428 1.109019 2.191197 3.507761 3.490315 3.953746 2.751819 2.641563 2.118640 4.691713 5.365909 3.744692 2.838215 5.929625 6.212983 4.693228 4.006301 4.805531 2.465179 0.000000 4.698402 5.955172 3.868402 2.530431 3.478893 2.160020 1.107483 3.959209 2.134923 3.353787 4.740530 2.145803 2.576516 2.673133 4.511647 3.379048 2.680992 4.036488 4.792617 4.550667 4.058554 4.827955 3.695687 2.581031 0.000000 2.104453 2.629354 4.776385 4.851844 2.162249 3.485200 3.873279 1.111663 3.314729 2.147860 2.881583 4.438477 4.212969 4.481676 2.740690 4.241828 5.683452 4.796363 4.084290 5.355035 6.558205 6.421376 2.351945 4.293130 4.874412 0.000000 3.948629 2.140319 3.371570 4.945476 2.194641 2.933819 4.269133 3.502625 5.035095 4.749301 1.108781 4.496569 3.711752 6.435604 5.987597 4.951978 4.886052 7.393520 7.202990 5.684802 5.627530 5.993636 2.426337 2.655617 5.017990 3.762487 0.000000 2.719435 2.051397 2.230646 3.948414 2.192682 2.783859 4.274685 2.948516 4.745353 4.241616 1.097381 5.066195 2.828810 6.130347 5.342992 5.684987 5.665191 6.937626 6.601518 6.716054 6.698754 7.172077 3.082203 2.970109 4.886325 3.486723 1.788771 0.000000 5.596157 7.333803 6.003658 4.166162 4.950108 4.181996 2.712119 4.745457 2.172034 3.433656 6.452042 3.213478 4.599573 1.096800 3.902380 3.625635 4.093495 2.172966 3.436719 4.724900 5.093711 5.367110 4.952606 4.857922 2.495972 5.411097 6.916321 6.732866 0.000000 2.841504 4.985595 5.974851 5.129822 4.204611 4.902598 4.745807 2.683591 3.436187 2.168432 5.152803 5.638928 5.121724 3.901311 1.095916 5.447233 7.023161 3.436386 2.176809 6.691334 8.028365 7.889339 4.555141 5.962998 5.448348 2.615025 6.147017 5.393307 4.998001 0.000000 0.996208 2.257811 3.726521 4.350248 2.727243 3.748680 4.719085 1.994424 4.378699 3.258395 2.556131 5.708282 3.709563 5.600784 3.794360 5.970922 6.752039 5.931715 5.159693 7.166424 7.829616 8.015603 3.585135 4.508127 5.458903 2.235828 3.652982 2.408151 6.499127 3.449822 0.000000 4.986525 5.369827 6.106925 5.448904 3.467074 3.724199 2.807317 3.540898 2.609564 3.011826 4.858555 2.176412 5.027466 3.135044 3.795761 1.095860 3.432087 3.894912 4.186103 2.177394 3.918095 3.442758 2.734101 4.203175 3.708157 3.567582 5.128974 5.657350 3.515105 4.530613 5.497161 0.000000 6.404990 6.609158 4.836341 4.496950 4.369670 3.195406 2.732225 5.469261 4.181885 5.284097 5.274210 2.180294 4.059806 4.758214 6.578150 3.433541 1.098165 6.162145 6.957948 3.914100 2.174495 3.440705 4.159368 2.644249 2.493938 6.176554 5.005428 5.612734 4.339681 7.449444 6.915453 4.341163 0.000000 6.072757 8.262196 7.537435 5.588483 6.275049 5.947023 4.711652 5.451553 3.452070 3.931394 7.746335 5.321905 6.178163 2.174798 3.434685 5.269092 6.430369 1.095746 2.184167 6.331522 7.327900 7.290402 6.344500 6.852494 4.742732 5.868256 8.446669 8.003616 2.502595 4.347136 6.999725 4.671689 6.788223 0.000000 5.019624 7.332703 7.529872 5.981302 6.000861 6.223829 5.468531 4.695511 3.940553 3.451903 7.245217 6.263237 6.385809 3.437501 2.176550 6.015058 7.606999 2.184680 1.095593 7.177209 8.557500 8.374344 6.199613 7.285039 5.862505 4.814532 8.147886 7.479802 4.345047 2.512618 5.809302 5.100608 8.040950 2.521104 0.000000 3.587208 0.990188 4.983495 6.119864 2.758810 4.244852 5.225147 3.111875 5.356991 4.530623 2.040464 5.430613 5.067326 6.697148 5.358039 5.316326 6.251024 7.279682 6.699341 6.035915 6.875033 6.779292 2.751117 4.478760 6.215602 2.631143 2.396267 2.885765 7.445384 5.156404 2.993782 5.045682 6.679010 8.357978 7.443994 0.000000 3.880312 4.951161 0.995896 2.371360 4.003833 3.293565 4.481308 4.480017 5.042547 5.026576 3.857615 5.719293 1.965009 6.080680 6.041120 6.814943 6.072885 6.945933 6.927141 7.997227 7.372854 8.246532 5.013724 3.496366 4.406846 5.464495 4.294879 2.969143 6.429368 6.347371 4.151752 6.918977 5.545913 7.834221 7.803456 5.789135 0.000000 7.262742 6.884608 7.974847 7.595467 5.342472 5.584322 4.768617 5.785233 5.006473 5.497329 6.430968 3.450110 7.045664 5.328101 6.226003 2.176669 3.912062 6.073245 6.495316 1.096064 3.436948 2.178184 4.324474 5.635956 5.496767 5.615776 6.320133 7.381329 5.356115 6.871268 7.607849 2.502068 5.010079 6.614325 7.293759 6.303662 8.875359 0.000000 8.305122 7.897619 7.052493 6.943945 5.973642 5.249874 4.725623 7.135037 5.978956 7.007320 6.757855 3.454561 6.393003 6.416790 8.225215 3.918392 2.176405 7.723737 8.548403 3.437138 1.095952 2.180794 5.347870 4.596724 4.761017 7.552777 6.228857 7.353560 5.926107 9.068040 8.693540 5.013909 2.499955 8.243237 9.582948 7.682702 7.854362 4.345633 0.000000 8.660823 8.020126 8.368085 8.195531 6.365313 6.178971 5.486138 7.267781 6.299482 7.099440 7.248553 3.948371 7.591465 6.649175 8.097405 3.446540 3.442642 7.700156 8.375357 2.181931 2.182897 1.095732 5.419870 5.798970 5.900494 7.338120 6.805915 8.105554 6.340862 8.846495 8.986982 4.348375 4.346197 8.183975 9.289860 7.526533 9.268973 2.513456 2.515634 0.000000 C18H18O4 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 0 280.19019999999983 AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,12,9,10,5,7,6,8,13,2,1,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.3,22.1/rA:40OOOO1CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s7;s8s9;s2s5;s7;s3s4s6;s9;s10;s12;s12;s14;s15s18;s16;s17;s20s21;s5;s6;s7;s8;s11;s11;s14;s15;s1;s16;s17;s18;s19;s2;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3368363 0.2556224 0.2032600 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= 14196 NPrTT= 72906 LenC2= 12890 LenP2D= 41703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.88D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 249 249 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.962341212852 -995.955626734918 0.006714477934 -996.195002650821 -0.239375915903 -996.203276547654 -0.008273896833 -996.322434802003 -0.119158254349 -996.337663465766 -0.015228663764 -996.338317245320 -0.000653779553 -996.338623196734 -0.000305951414 -996.338638669162 -0.000015472428 -996.338778787843 -0.000140118681 -996.338779120248 -0.000000332405 -996.338779450521 -0.000000330273 -996.338779564745 -0.000000114224 -996.338779604113 -0.000000039368 -996.338779605897 -0.000000001784 -996.338779605931 -0.000000000035 -996.338779606031 -0.000000000099 -996.338779606042 -0.000000000011 -996.338779606 18 9.914404110254e+02 -5.987024876050e+03 2.168441850463e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588814. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.27D+02 7.34D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.11D+02 2.35D+00. 120 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 3.15D-01 3.87D-02. 120 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.52D-04 7.97D-04. 88 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 3.26D-08 1.76D-05. 8 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 5.01D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.00D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 579 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.315 14.459 204.547 -5.100 -6.514 169.558 371.508 30.504 367.992 -24.115 -16.029 339.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4692.100S 2017-12-17T12:47:06.000+01:00 -18.80920 -18.77578 -18.76477 -18.75070 -10.03630 -9.95495 -9.94719 -9.93496 -9.92247 -9.92213 -9.92104 -9.91277 -9.91246 -9.91178 -9.91129 -9.91073 -9.90845 -9.90814 -9.90194 -9.90067 -9.89861 -9.89839 -1.01509 -0.94037 -0.93470 -0.91737 -0.79831 -0.77674 -0.75521 -0.71260 -0.68786 -0.67990 -0.67274 -0.66213 -0.61708 -0.60730 -0.56130 -0.55361 -0.54336 -0.53784 -0.53030 -0.49433 -0.46928 -0.46585 -0.45908 -0.44930 -0.44252 -0.42447 -0.41644 -0.41339 -0.40872 -0.40108 -0.39603 -0.38858 -0.37846 -0.37364 -0.36865 -0.36022 -0.35794 -0.34936 -0.34683 -0.33324 -0.32608 -0.31733 -0.31471 -0.30782 -0.30115 -0.30007 -0.28581 -0.28443 -0.27508 -0.26744 -0.23821 -0.23431 -0.23296 -0.22563 -0.22259 -0.21314 -0.20820 -0.05357 -0.04835 -0.04228 -0.03531 -0.03301 0.01897 0.04059 0.07037 0.07815 0.08603 0.08937 0.09886 0.10291 0.10507 0.11468 0.12174 0.12973 0.13115 0.13384 0.13877 0.14121 0.14470 0.14654 0.15394 0.15788 0.16451 0.16530 0.17372 0.17703 0.18426 0.20257 0.20469 0.20956 0.21952 0.22373 0.22694 0.23141 0.24221 0.24974 0.25263 0.26909 0.27168 0.27521 0.28215 0.28707 0.29584 0.29869 0.30249 0.31425 0.32801 0.33045 0.33687 0.34271 0.34525 0.34775 0.35258 0.36215 0.36844 0.37258 0.37416 0.38033 0.38680 0.38991 0.39268 0.40038 0.40921 0.41242 0.41772 0.41993 0.42952 0.43080 0.43734 0.43963 0.44871 0.45525 0.47208 0.47430 0.48969 0.49268 0.50917 0.51091 0.51908 0.53057 0.53644 0.54417 0.55898 0.56785 0.58338 0.59064 0.59557 0.61151 0.61947 0.62270 0.63208 0.64003 0.64614 0.65872 0.66574 0.68049 0.68926 0.70631 0.72969 0.73294 0.73757 0.76037 0.77166 0.77796 0.80185 0.81315 0.82960 0.84882 0.85470 0.87763 0.89528 0.90240 0.90986 0.91310 0.93177 0.94313 0.95661 0.95762 0.96404 0.97479 0.99478 1.00066 1.01600 1.02904 1.03213 1.04738 1.07482 1.08581 1.10141 1.11249 1.12733 1.14614 1.17052 1.17663 1.18957 1.20672 1.24105 1.25545 1.26477 1.29656 1.30499 1.32459 1.36956 1.42457 1.44323 1.50161 1.50999 1.55290 1.63109 1.68773 1.74591 1.81371 22.30190 22.39296 22.43661 22.52799 22.55073 22.56053 22.57167 22.59156 22.63609 22.64371 22.67921 22.68539 22.70168 22.71045 22.72508 22.75175 22.77913 22.80506 41.46948 41.47907 41.54506 41.55745 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 O O O O 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 -0.437846 -0.455900 -0.439057 -0.211946 -0.150597 -0.257003 -0.414602 -0.316540 0.325185 0.324684 -0.456200 0.457340 0.162553 -0.403242 -0.376805 -0.400418 -0.431426 -0.249779 -0.252624 -0.244664 -0.235783 -0.243646 0.252902 0.269425 0.258741 0.202085 0.210533 0.294579 0.241884 0.252246 0.371979 0.258400 0.236240 0.226750 0.226125 0.343520 0.379852 0.226442 0.226651 0.229963 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.065867 -0.112380 -0.059205 -0.211946 0.102305 0.012422 -0.155860 -0.114454 0.325185 0.324684 0.048912 0.457340 0.162553 -0.161358 -0.124559 -0.142019 -0.195187 -0.023029 -0.026499 -0.018223 -0.009132 -0.013683 0.00000 -1.13653305e+00 -7.16496436e-01 -7.70152222e-01 2.16315054e+02 1.44590045e+01 2.04547052e+02 -5.09963615e+00 -6.51399001e+00 1.69557929e+02 -9.8061 -6.8769 -0.0008 -0.0005 -0.0004 12.1945 37.3668 47.1530 55.6589 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.2924 47.0904 55.5862 60.4968 61.7889 75.4199 82.9863 115.3590 163.3674 176.3111 197.3062 225.2457 239.8526 264.2436 286.2149 295.6944 323.9759 338.8313 362.0486 397.3054 405.2232 455.1062 473.1430 478.6836 519.3400 550.8228 579.8670 582.7490 589.8829 613.8069 618.1728 638.9343 657.3000 679.2279 698.7834 709.2624 724.8841 760.6197 770.1840 799.1043 821.9735 847.3936 857.7748 878.7344 882.9142 909.5535 927.5703 937.5925 944.2229 957.0819 981.1712 989.1293 990.2645 997.8361 1005.6312 1027.1917 1028.7155 1038.7167 1058.5048 1062.9791 1081.2989 1107.7551 1121.4760 1162.7124 1172.0342 1174.8115 1183.5273 1188.3345 1190.2542 1205.3746 1217.8312 1225.7116 1241.5838 1260.4253 1267.7241 1277.3300 1313.4164 1323.2880 1331.9896 1338.3567 1345.9427 1367.1701 1378.2755 1380.6418 1386.8097 1389.3657 1436.5087 1444.8078 1480.5028 1480.9598 1490.1760 1589.3520 1594.7054 1610.4333 1617.6301 1660.3608 2942.0521 2966.1410 2986.6169 2992.5892 3002.3421 3107.6280 3117.8978 3123.0175 3128.7925 3133.3135 3135.0820 3142.4506 3145.3542 3161.1011 3162.3484 3485.4943 3510.4580 3565.5952 4.9029 4.0362 7.0710 4.6892 6.6194 5.3847 4.2074 4.2724 6.2657 4.6034 4.4722 5.3135 4.4677 5.0288 4.4484 5.0248 7.6234 1.3680 3.1781 3.7206 2.8544 4.2396 3.9572 3.7925 3.6124 4.6175 1.4807 2.0084 1.7261 4.6557 4.6993 4.7583 2.9056 4.2099 4.5316 1.7794 3.6307 1.5366 1.7120 3.7306 4.0157 3.4826 1.2504 1.6196 3.1821 3.0157 1.7280 2.4187 4.6081 1.4350 1.3857 1.3605 5.0956 1.3450 3.3134 2.2261 2.5645 2.3073 2.2589 2.3960 1.6547 1.7574 3.5699 1.3997 1.0541 1.0597 1.7942 1.6652 1.3435 1.2837 2.1163 1.2482 1.3113 1.5021 1.6108 1.3385 1.4023 1.3073 1.3480 1.4167 1.3953 1.6667 1.6782 5.0374 1.2645 5.8767 2.2037 2.4320 1.8336 1.2001 2.5959 6.2583 6.9867 6.0412 6.3856 8.7483 1.0825 1.0823 1.0722 1.0814 1.0836 1.0881 1.0865 1.0856 1.0880 1.0944 1.0908 1.0943 1.0955 1.1008 1.1013 1.0652 1.0639 1.0663 0.0040 0.0053 0.0129 0.0101 0.0149 0.0180 0.0171 0.0335 0.0985 0.0843 0.1026 0.1588 0.1514 0.2069 0.2147 0.2589 0.4714 0.0925 0.2454 0.3460 0.2762 0.5174 0.5219 0.5120 0.5740 0.8254 0.2933 0.4018 0.3539 1.0335 1.0580 1.1445 0.7396 1.1443 1.3037 0.5274 1.1240 0.5238 0.5983 1.4036 1.5986 1.4734 0.5421 0.7368 1.4615 1.4699 0.8760 1.2527 2.4206 0.7745 0.7860 0.7843 2.9441 0.7890 1.9742 1.3839 1.5990 1.4667 1.4912 1.5951 1.1399 1.2706 2.6453 1.1149 0.8531 0.8618 1.4807 1.3854 1.1214 1.0989 1.8493 1.1048 1.1910 1.4060 1.5252 1.2867 1.4253 1.3487 1.4091 1.4952 1.4893 1.8355 1.8784 5.6574 1.4329 6.6837 2.6793 2.9911 2.3679 1.5508 3.3964 9.3143 10.4685 9.2312 9.8449 14.2095 5.5204 5.6103 5.6347 5.7060 5.7549 6.1913 6.2230 6.2383 6.2756 6.3303 6.3169 6.3667 6.3857 6.4807 6.4891 7.6248 7.7244 7.9876 0.8100 0.5424 2.6411 0.1121 0.5469 1.5817 2.2731 3.4126 0.6639 1.1557 3.4362 4.5993 1.0032 0.4031 3.9307 2.4736 0.6631 134.4350 17.9642 16.5611 0.1557 16.5167 3.1697 16.4914 9.1973 26.6666 130.8502 75.0885 56.6193 6.8921 5.5066 9.5912 7.8282 23.1257 5.4419 49.8509 10.1338 67.5429 37.9652 12.8217 7.8693 2.6707 0.0188 6.4903 7.4069 11.6337 10.1289 65.6850 53.7139 0.3515 0.0389 0.1411 1.2163 0.6009 97.2308 8.9580 7.9720 29.0042 183.3271 21.8717 5.7262 17.0451 9.1845 37.2213 0.0528 0.2751 47.3962 12.6240 2.1164 1.8464 10.6595 2.1037 16.1924 5.3415 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