Gaussian 09 GINC-KIMIK2077 CBGUSER 000264069 EM64L-G09RevD.01 6-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 308.2218999999998 0 1 AuxInfo=1/0/N:13,14,22,21,20,19,10,17,15,11,8,18,16,12,9,7,6,3,4,5,2,1/E:(1,2)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,19.1,20.1/rA:36SOOO1O1O1O1CCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s8;s8;s10;s2s11;s9;s9;s12;s6s11;s15;s7s16s17;s15;s17;s19;s20s21;s8;s10;s10;s13;s13;s13;s14;s14;s14;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10324.inp" -scrdir="/scratch/" chk=000264069.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 000264069 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 32 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 6 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 17 17 19 19 20 20 21 21 22 3 4 5 8 9 12 33 16 18 9 10 23 13 14 11 24 25 12 16 15 26 27 28 29 30 31 17 19 18 18 20 21 32 22 34 22 35 36 1.683 1.4367 1.4367 1.7578 1.4916 1.3568 0.9695 1.2055 1.2038 1.5429 1.539 1.1292 1.5197 1.5208 1.4959 1.1159 1.117 1.3588 1.468 1.4784 1.1011 1.099 1.099 1.0974 1.0985 1.1065 1.4117 1.3982 1.5593 1.4949 1.3972 1.4011 1.0927 1.4013 1.0942 1.396 1.0908 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 9 1 1 1 1 9 9 10 2 2 2 8 8 13 8 8 8 11 11 24 10 10 12 2 2 11 9 9 9 26 26 27 9 9 9 29 29 30 12 12 17 6 6 11 15 15 18 7 7 16 15 15 21 17 17 22 19 19 22 20 20 21 1 1 1 1 1 1 2 3 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 13 13 13 14 14 14 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 4 5 8 5 8 8 12 33 9 10 23 10 23 23 8 13 14 13 14 14 11 24 25 24 25 25 12 16 16 11 15 15 26 27 28 27 28 28 29 30 31 30 31 31 17 19 19 11 18 18 18 20 20 16 17 17 21 32 32 22 34 34 22 35 35 21 36 36 105.0873 106.8295 98.0298 119.8837 112.9911 111.2098 119.4646 116.9495 112.3476 109.399 109.3462 111.6914 107.1681 106.6864 109.4561 106.1665 100.3246 113.5585 112.885 113.3136 111.0119 111.2776 110.1935 109.3966 109.2693 105.5331 121.4564 117.6357 120.8459 124.2383 112.101 123.6083 110.6608 113.1127 112.5317 106.1179 106.3676 107.6209 112.255 111.4182 111.9626 106.5474 107.3325 106.9954 118.1108 121.8731 120.0157 125.0643 120.2084 114.7263 120.3383 119.8283 119.8154 121.149 123.1929 115.6492 119.7655 119.6654 120.5691 119.9667 119.4726 120.5601 120.2923 119.6427 120.0649 120.1279 119.7141 120.1576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 8 3 3 3 4 4 4 5 5 5 12 12 12 9 9 1 1 1 10 10 10 23 23 23 1 1 1 9 9 9 23 23 23 2 2 2 8 8 8 14 14 14 2 2 2 8 8 8 13 13 13 8 8 24 24 25 25 10 10 16 16 10 10 12 12 2 2 11 11 12 12 19 19 12 12 17 17 6 6 11 11 15 15 20 20 15 15 18 18 15 15 32 32 17 17 34 34 19 19 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 33 33 33 9 10 23 9 10 23 9 10 23 8 13 14 11 15 2 13 14 2 13 14 2 13 14 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 16 12 16 12 16 2 15 2 15 6 18 6 18 17 19 17 19 18 20 18 20 21 32 21 32 7 17 7 17 7 16 7 16 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 36 -38.2788 90.0856 -154.8025 -154.6773 80.6814 -35.8231 95.1162 -29.5252 -146.0296 -43.0614 -167.7027 75.7928 35.6472 -87.2921 154.5664 -8.93 173.6237 -177.1335 -58.6978 72.0467 -53.7658 64.6699 -164.5857 62.7417 -178.8227 -48.0782 170.8996 48.8017 -67.9061 45.8769 -76.2211 167.0711 -70.9227 166.9794 50.2716 -40.3656 78.5505 -159.2142 -160.6792 -41.7631 80.4722 68.7893 -172.2946 -50.0593 -57.2853 62.1263 -178.0896 59.099 178.5106 -61.7052 -170.0335 -50.622 69.1622 -19.2623 157.8967 103.9242 -78.9169 -140.9982 36.1607 -0.0539 177.1049 -177.1222 0.0366 -17.7278 162.6351 159.4494 -20.1877 -172.268 7.9641 10.2669 -169.501 1.7259 -179.8175 -178.5017 -0.0452 179.3588 -0.6723 -0.4047 179.5642 31.5957 -149.4565 -148.748 30.1998 157.4272 -21.4967 -21.0296 160.0465 0.5426 -179.1803 179.0073 -0.7156 0.359 -179.7368 -179.6097 0.2946 -0.591 179.6295 179.1288 -0.6507 0.1389 179.9174 -179.765 0.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69138 LenC2= 11817 LenP2D= 37765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.66D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00205 0.00344 0.00494 0.00568 0.00719 0.00946 0.01322 0.01452 0.01574 0.01699 0.01814 0.01995 0.02078 0.02093 0.02098 0.02109 0.02112 0.02130 0.03170 0.03394 0.03738 0.04156 0.04414 0.04774 0.05479 0.05649 0.05693 0.05725 0.05826 0.05858 0.06418 0.07570 0.08678 0.09055 0.10149 0.11208 0.13392 0.15239 0.15529 0.15836 0.15923 0.15999 0.16000 0.16000 0.16000 0.16005 0.16022 0.16035 0.16297 0.17119 0.17468 0.19176 0.19962 0.21416 0.21998 0.22595 0.24527 0.24662 0.24869 0.24961 0.24986 0.25036 0.25120 0.25324 0.27104 0.28118 0.29854 0.30237 0.30519 0.31056 0.31790 0.31950 0.32062 0.32577 0.33279 0.33531 0.33670 0.33820 0.33852 0.33925 0.34079 0.34325 0.34389 0.34505 0.34721 0.34772 0.35357 0.35993 0.39956 0.41724 0.44659 0.45683 0.45811 0.46511 0.47767 0.51736 0.53190 0.68697 1.00175 1.00454 1.02599 RFO step: Lambda=-2.69514358D-08. 1 2 0.00057969 0.00000018 0.00000015 0.00000010 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 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 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 3.51808 3.05885 3.05768 3.75419 2.89044 2.62476 1.89012 2.39841 2.38253 2.92824 2.88468 2.08427 2.90646 2.89461 2.86737 2.09437 2.08584 2.61593 2.76912 2.78900 2.08341 2.08355 2.08789 2.08570 2.08396 2.08385 2.69760 2.67581 2.93914 2.82222 2.67383 2.66934 2.06517 2.66562 2.06923 2.67463 2.06942 2.06873 1.91093 1.91180 1.59336 2.06225 1.93252 1.99474 2.08661 1.88583 1.92549 1.84734 1.74203 2.00941 1.93862 1.97894 1.83814 1.87398 1.79493 1.98687 1.97733 1.97296 1.91399 1.93893 1.93173 1.92614 1.90943 1.84254 2.12725 2.04722 2.10844 2.14869 1.97898 2.15531 1.90582 1.95912 1.92781 1.89433 1.88418 1.89082 1.93197 1.91197 1.92755 1.89218 1.89598 1.90359 2.08089 2.11675 2.08554 2.13062 2.09232 2.06023 2.10716 2.09199 2.08402 2.09238 2.13699 2.05380 2.09667 2.08028 2.10624 2.10154 2.06060 2.12104 2.10158 2.08836 2.09324 2.08903 2.09703 2.09713 -0.98460 1.30271 -2.94895 -2.66872 1.42999 -0.62758 1.66969 -0.51479 -2.57236 -0.71117 -2.89564 1.32997 0.70083 -1.42241 2.77565 -0.22757 2.93514 -3.09860 -1.05042 1.23605 -1.00959 1.03859 -2.95813 1.26958 -2.96542 -0.67895 2.94404 0.81012 -1.23090 0.81240 -1.32152 2.92064 -1.44715 2.70212 0.66109 -0.96857 1.13293 -3.03804 -2.99591 -0.89440 1.21782 0.99867 3.10017 -1.07080 -1.05364 1.03204 3.12908 0.92119 3.00687 -1.17927 -3.06864 -0.98296 1.11409 -0.26762 2.84879 1.87390 -1.29288 -2.38931 0.72710 -0.02085 3.09750 -3.13638 -0.01803 0.00970 -3.12587 3.12640 -0.00917 -3.13918 -0.00197 0.02362 -3.12235 -0.00052 3.13664 -3.13781 -0.00065 -3.14045 0.00285 -0.00325 3.14005 0.03094 -3.10579 -3.11654 0.02992 3.12161 -0.02498 -0.01557 3.12102 0.00380 -3.13799 3.14102 -0.00077 0.00405 -3.13823 -3.13927 0.00163 -0.00303 3.13905 3.13877 -0.00233 -0.00091 3.14020 3.14138 -0.00070 0.00000 -0.00006 -0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00007 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00001 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00009 -0.00008 -0.00008 -0.00016 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00004 -0.00005 0.00007 -0.00007 0.00007 0.00011 -0.00003 0.00000 0.00012 -0.00001 -0.00004 -0.00002 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00004 0.00001 0.00005 0.00003 -0.00002 0.00000 0.00002 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0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00000 0.00016 0.00013 0.00016 0.00018 0.00014 0.00018 0.00017 0.00013 0.00017 -0.00019 -0.00023 -0.00016 0.00011 0.00018 0.00005 -0.00002 0.00002 0.00010 0.00003 0.00007 0.00010 0.00003 0.00007 0.00007 0.00009 0.00006 0.00007 0.00008 0.00006 0.00004 0.00005 0.00002 0.00020 0.00020 0.00027 0.00019 0.00019 0.00026 0.00014 0.00013 0.00020 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00011 0.00010 0.00010 -0.00017 -0.00025 -0.00019 -0.00027 -0.00022 -0.00030 0.00009 0.00001 0.00018 0.00009 0.00009 0.00002 0.00001 -0.00006 -0.00011 -0.00016 -0.00004 -0.00009 -0.00004 -0.00003 0.00000 0.00001 0.00006 0.00001 0.00001 -0.00004 -0.00012 -0.00009 -0.00005 -0.00002 0.00010 0.00007 0.00009 0.00006 0.00000 0.00001 0.00001 0.00002 -0.00005 -0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00006 0.00003 0.00004 0.00001 -0.00011 -0.00012 -0.00012 -0.00025 -0.00003 -0.00005 0.00000 0.00005 0.00005 0.00001 0.00004 0.00001 0.00003 0.00006 -0.00004 -0.00001 0.00000 0.00002 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00005 0.00011 -0.00010 0.00011 0.00004 -0.00006 0.00005 0.00008 0.00001 -0.00001 -0.00005 0.00010 -0.00012 -0.00001 0.00006 -0.00001 -0.00002 -0.00004 -0.00003 0.00003 0.00002 0.00001 0.00002 -0.00003 0.00005 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00004 -0.00007 0.00000 0.00000 0.00006 -0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00002 -0.00007 0.00011 0.00011 0.00011 0.00008 0.00007 0.00008 0.00014 0.00014 0.00014 -0.00057 -0.00062 -0.00054 0.00033 0.00044 0.00022 0.00017 0.00018 0.00025 0.00020 0.00021 0.00017 0.00012 0.00013 0.00027 0.00030 0.00027 0.00031 0.00034 0.00031 0.00037 0.00040 0.00037 0.00054 0.00055 0.00060 0.00047 0.00048 0.00053 0.00045 0.00046 0.00051 0.00012 0.00009 0.00011 0.00023 0.00019 0.00022 0.00028 0.00025 0.00027 -0.00061 -0.00046 -0.00067 -0.00052 -0.00062 -0.00048 0.00033 0.00021 0.00017 0.00005 0.00026 0.00028 0.00041 0.00042 -0.00037 -0.00039 -0.00026 -0.00028 -0.00005 -0.00007 -0.00002 -0.00005 0.00013 0.00007 0.00011 0.00004 -0.00069 -0.00067 -0.00071 -0.00069 0.00053 0.00051 0.00056 0.00053 -0.00001 -0.00002 -0.00004 -0.00005 -0.00011 -0.00008 -0.00004 -0.00001 0.00001 0.00006 0.00002 0.00006 0.00005 0.00000 0.00002 -0.00002 3.51797 3.05873 3.05756 3.75394 2.89041 2.62471 1.89011 2.39847 2.38257 2.92825 2.88471 2.08428 2.90649 2.89467 2.86733 2.09436 2.08584 2.61595 2.76907 2.78899 2.08340 2.08354 2.08787 2.08569 2.08395 2.08386 2.69760 2.67582 2.93909 2.82217 2.67384 2.66932 2.06517 2.66560 2.06923 2.67463 2.06942 2.06873 1.91094 1.91184 1.59336 2.06220 1.93262 1.99464 2.08672 1.88587 1.92542 1.84739 1.74211 2.00942 1.93861 1.97889 1.83824 1.87386 1.79492 1.98692 1.97732 1.97294 1.91395 1.93891 1.93175 1.92615 1.90944 1.84256 2.12722 2.04727 2.10843 2.14873 1.97896 2.15529 1.90579 1.95916 1.92773 1.89434 1.88418 1.89087 1.93195 1.91198 1.92753 1.89215 1.89601 1.90361 2.08090 2.11675 2.08552 2.13060 2.09231 2.06026 2.10715 2.09200 2.08403 2.09236 2.13699 2.05382 2.09668 2.08027 2.10624 2.10155 2.06057 2.12107 2.10159 2.08836 2.09324 2.08902 2.09704 2.09712 -0.98455 1.30273 -2.94902 -2.66861 1.43010 -0.62747 1.66977 -0.51471 -2.57228 -0.71102 -2.89550 1.33011 0.70026 -1.42303 2.77510 -0.22724 2.93558 -3.09837 -1.05025 1.23623 -1.00934 1.03879 -2.95792 1.26975 -2.96531 -0.67882 2.94430 0.81042 -1.23063 0.81270 -1.32118 2.92095 -1.44678 2.70252 0.66146 -0.96803 1.13348 -3.03743 -2.99544 -0.89392 1.21835 0.99911 3.10063 -1.07029 -1.05352 1.03212 3.12919 0.92142 3.00707 -1.17905 -3.06836 -0.98271 1.11435 -0.26823 2.84833 1.87323 -1.29340 -2.38993 0.72663 -0.02052 3.09771 -3.13621 -0.01798 0.00997 -3.12559 3.12681 -0.00875 -3.13955 -0.00236 0.02336 -3.12264 -0.00057 3.13657 -3.13784 -0.00070 -3.14032 0.00291 -0.00314 3.14009 0.03024 -3.10647 -3.11725 0.02923 3.12214 -0.02447 -0.01501 3.12156 0.00379 -3.13801 3.14099 -0.00082 0.00395 -3.13831 -3.13931 0.00162 -0.00302 3.13911 3.13879 -0.00227 -0.00086 3.14020 3.14140 -0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000010 0.004025 0.000580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.526387e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 6 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 17 17 19 19 20 20 21 21 22 3 4 5 8 9 12 33 16 18 9 10 23 13 14 11 24 25 12 16 15 26 27 28 29 30 31 17 19 18 18 20 21 32 22 34 22 35 36 1.8617 1.6187 1.6181 1.9866 1.5296 1.389 1.0002 1.2692 1.2608 1.5496 1.5265 1.1029 1.538 1.5318 1.5173 1.1083 1.1038 1.3843 1.4654 1.4759 1.1025 1.1026 1.1049 1.1037 1.1028 1.1027 1.4275 1.416 1.5553 1.4935 1.4149 1.4126 1.0928 1.4106 1.095 1.4154 1.0951 1.0947 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 9 1 1 1 1 9 9 10 2 2 2 8 8 13 8 8 8 11 11 24 10 10 12 2 2 11 9 9 9 26 26 27 9 9 9 29 29 30 12 12 17 6 6 11 15 15 18 7 7 16 15 15 21 17 17 22 19 19 22 20 20 21 1 1 1 1 1 1 2 3 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 13 13 13 14 14 14 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 4 5 8 5 8 8 12 33 9 10 23 10 23 23 8 13 14 13 14 14 11 24 25 24 25 25 12 16 16 11 15 15 26 27 28 27 28 28 29 30 31 30 31 31 17 19 19 11 18 18 18 20 20 16 17 17 21 32 32 22 34 34 22 35 35 21 36 36 109.4884 109.5378 91.2926 118.1584 110.7252 114.2899 119.5537 108.05 110.3222 105.8448 99.8109 115.131 111.0747 113.3849 105.3178 107.3709 102.8422 113.8391 113.2927 113.0425 109.6638 111.0928 110.6799 110.3596 109.4021 105.5695 121.8822 117.2969 120.8049 123.1109 113.3873 123.49 109.1954 112.2494 110.4552 108.5372 107.9557 108.3358 110.6939 109.5477 110.4403 108.4136 108.6314 109.0679 119.2261 121.2808 119.4926 122.0754 119.8812 118.0425 120.7315 119.8625 119.4055 119.8846 122.4405 117.6743 120.1304 119.1911 120.6784 120.4096 118.0637 121.5267 120.4118 119.6543 119.9338 119.6924 120.1511 120.1565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 8 3 3 3 4 4 4 5 5 5 12 12 12 9 9 1 1 1 10 10 10 23 23 23 1 1 1 9 9 9 23 23 23 2 2 2 8 8 8 14 14 14 2 2 2 8 8 8 13 13 13 8 8 24 24 25 25 10 10 16 16 10 10 12 12 2 2 11 11 12 12 19 19 12 12 17 17 6 6 11 11 15 15 20 20 15 15 18 18 15 15 32 32 17 17 34 34 19 19 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 33 33 33 9 10 23 9 10 23 9 10 23 8 13 14 11 15 2 13 14 2 13 14 2 13 14 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 16 12 16 12 16 2 15 2 15 6 18 6 18 17 19 17 19 18 20 18 20 21 32 21 32 7 17 7 17 7 16 7 16 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 -56.4134 74.6396 -168.9624 -152.9062 81.9326 -35.9579 95.666 -29.4951 -147.3856 -40.7468 -165.9079 76.2016 40.1543 -81.4981 159.0328 -13.0388 168.1712 -177.5366 -60.1846 70.8204 -57.8452 59.5068 -169.4882 72.7417 -169.9063 -38.9013 168.6808 46.4167 -70.5256 46.5469 -75.7173 167.3405 -82.9157 154.8201 37.8779 -55.4952 64.9121 -174.0666 -171.6528 -51.2455 69.7758 57.2193 177.6266 -61.3522 -60.3694 59.1313 179.283 52.7804 172.2811 -67.5672 -175.82 -56.3193 63.8324 -15.3333 163.2238 107.3666 -74.0763 -136.8972 41.6599 -1.1944 177.4739 -179.7016 -1.0333 0.556 -179.0992 179.1296 -0.5256 -179.8619 -0.1128 1.3534 -178.8975 -0.0298 179.7163 -179.7834 -0.0373 -179.9347 0.1631 -0.1863 179.9115 1.7725 -177.9488 -178.5644 1.7143 178.8552 -1.4312 -0.8921 178.8216 0.2179 -179.7936 179.9674 -0.0441 0.2323 -179.8072 -179.867 0.0935 -0.1735 179.8544 179.8384 -0.1336 -0.0519 179.9201 179.9876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2218999999998 AuxInfo=1/0/N:13,14,22,21,20,19,10,17,15,11,8,18,16,12,9,7,6,3,4,5,2,1/E:(1,2)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,19.1,20.1/rA:36SOOO1O1O1O1CCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s8;s8;s10;s2s11;s9;s9;s12;s6s11;s15;s7s16s17;s15;s17;s19;s20s21;s8;s10;s10;s13;s13;s13;s14;s14;s14;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.064782 0.000000 1.683009 5.033083 0.000000 1.436684 4.798072 2.480991 0.000000 1.436714 4.477990 2.509345 2.486975 0.000000 5.443898 4.746391 5.396707 5.431060 6.756690 0.000000 7.509542 5.348742 7.872454 7.460776 8.667730 2.845032 0.000000 1.757778 2.477646 2.597846 2.669570 2.642205 4.304067 6.097825 0.000000 2.744598 1.491630 3.970768 3.544665 3.039930 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 0.74094 1.22753 0.97511 1.00638 1.17180 0.33351 1.80134 1.79968 1.79792 0.20795 0.20776 0.20852 0.76782 0.74482 0.72087 0.45003 0.28763 0.36539 1.13233 0.85925 0.94538 0.91942 1.00658 1.15742 1.27609 0.19326 0.31632 0.45262 1.13231 0.85950 0.93592 0.93738 1.18603 1.15213 1.12945 0.42969 0.39872 0.44599 1.13252 0.85903 0.95885 1.01564 1.23573 1.12018 1.06114 0.45678 0.37190 0.31665 1.13252 0.85901 0.95925 1.01419 1.16214 1.04570 1.21028 0.40426 0.31049 0.43021 1.13246 0.85918 0.97786 0.84070 1.32198 1.10935 0.96861 0.39489 0.19478 0.31730 1.13248 0.85916 0.98016 0.84231 1.22093 1.20751 0.96574 0.31432 0.28448 0.29458 1.17420 0.81392 0.71045 0.75760 0.81501 0.91453 0.95441 0.05420 0.08847 0.33696 1.17450 0.81386 0.74845 0.45301 0.67755 0.90372 0.92023 0.01074 -0.02596 -0.06250 1.17418 0.81413 0.71362 0.67755 0.85954 0.89265 0.94791 0.05689 0.14380 0.22789 1.17420 0.81390 0.73889 0.39029 0.89554 0.91151 0.84898 -0.05856 -0.16335 0.26604 1.17437 0.81358 0.77173 0.36035 0.88687 0.87895 0.79583 -0.08596 0.08995 0.17545 1.17416 0.81426 0.72119 0.71692 0.94661 0.94661 0.85424 0.24268 0.23341 0.11208 1.17417 0.81421 0.72226 0.72101 0.95481 0.87324 0.91438 0.23098 0.14322 0.20132 1.17429 0.81371 0.75236 0.45882 0.89875 0.93984 0.79362 -0.14998 -0.14150 0.20923 1.17447 0.81366 0.78292 0.40484 0.92422 0.87889 0.72546 0.17122 0.11421 0.15617 1.17429 0.81373 0.75149 0.47100 0.93287 0.90562 0.79512 -0.12488 -0.14820 0.20242 1.17453 0.81362 0.78834 0.40808 0.89765 0.89081 0.71898 0.19044 0.13855 0.14401 1.17434 0.81397 0.75250 0.54930 0.94514 0.93177 0.75396 0.09370 0.13919 0.22439 1.17437 0.81395 0.75580 0.55693 0.93872 0.94095 0.73955 0.11130 0.12691 0.21137 1.17440 0.81408 0.75769 0.52643 0.92403 0.94428 0.74688 -0.02849 0.13975 0.22786 1.17439 0.81410 0.75679 0.52671 0.95031 0.91419 0.75523 0.13639 -0.02709 0.22723 0.49085 0.13758 0.50062 0.22082 0.49906 0.19598 0.50682 0.23972 0.51168 0.23393 0.50767 0.23244 0.51093 0.25831 0.51023 0.25456 0.50035 0.21613 0.51275 0.20832 0.47407 0.12013 0.51133 0.20709 0.51699 0.24064 0.51673 0.23953 0.7972 5.4207 1.1772 5.6041 -135.2274 -143.7688 -137.3450 19.3160 -0.4153 -4.2283 3.5530 -4.9884 1.4354 19.3160 -0.4153 -4.2283 218.6719 76.2632 14.5109 4.6212 -6.8433 58.2287 32.7844 3.7499 19.1060 17.2526 -6935.5926 -2224.5347 -498.0640 440.7475 -126.6861 112.3975 -36.5300 -24.0879 -39.0758 -1483.3632 -1385.6938 -438.7293 -134.7356 1.8251 -52.7932 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 0 308.2218999999998 AuxInfo=1/0/N:13,14,22,21,20,19,10,17,15,11,8,18,16,12,9,7,6,3,4,5,2,1/E:(1,2)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,19.1,20.1/rA:36SOOO1O1O1O1CCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s8;s8;s10;s2s11;s9;s9;s12;s6s11;s15;s7s16s17;s15;s17;s19;s20s21;s8;s10;s10;s13;s13;s13;s14;s14;s14;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.257581 0.000000 1.861687 5.139573 0.000000 1.618674 5.058401 2.845465 0.000000 1.618055 4.827498 2.845837 2.776720 0.000000 5.495394 4.829889 5.479424 5.291537 7.025228 0.000000 7.803493 5.555863 7.918083 7.778611 9.165725 2.816042 0.000000 1.986634 2.448046 2.753081 2.973686 3.034700 4.315940 6.192933 0.000000 2.913092 1.529557 4.120625 3.799096 3.349329 5.161395 6.524718 1.549559 0.000000 2.816546 2.947216 3.291435 3.071866 4.236937 2.848324 4.986986 1.526505 2.596243 0.000000 4.207530 2.438465 4.658938 4.495127 5.459966 2.394439 3.734307 2.488250 2.918289 1.517347 0.000000 4.713415 1.388965 5.360107 5.251430 5.647006 3.638669 4.171516 2.796159 2.522804 2.537205 1.384290 0.000000 3.321101 2.471801 4.928733 3.611337 3.698690 5.485827 6.842920 2.587116 1.538032 3.140917 3.473290 3.199931 0.000000 3.438483 2.393185 4.523197 4.662213 3.173600 6.562747 7.815915 2.573823 1.531761 3.946228 4.293554 3.686296 2.560486 0.000000 6.185906 2.394755 6.763544 6.694413 7.060185 4.218242 3.695154 4.252309 3.818686 3.917175 2.519748 1.475874 4.363298 4.762656 0.000000 5.363303 3.773369 5.563729 5.399847 6.753615 1.269186 2.441860 3.827893 4.378881 2.547343 1.465353 2.478134 4.782464 5.753099 2.949312 0.000000 7.051939 3.711458 7.455866 7.372137 8.118342 3.764451 2.416621 5.168766 5.014159 4.455227 2.938262 2.504662 5.454658 6.090062 1.427510 2.609039 0.000000 6.764200 4.295239 6.997768 6.869201 8.049866 2.448832 1.260779 5.056619 5.294638 3.971148 2.590219 2.911298 5.677062 6.564893 2.539111 1.555327 1.493456 0.000000 6.968291 2.763196 7.651933 7.622806 7.582797 5.633765 4.871065 5.058694 4.272546 5.055790 3.800147 2.520591 4.806183 4.843927 1.415976 4.364846 2.456219 3.830234 0.000000 8.439728 4.854353 8.832237 8.771588 9.448959 4.952507 2.869494 6.532361 6.258074 5.869848 4.352986 3.803024 6.656720 7.211186 2.459925 3.909320 1.414929 2.511470 2.829137 0.000000 8.367873 4.175747 8.994286 8.980470 8.992960 6.479453 5.101132 6.443367 5.682212 6.333156 4.970433 3.811218 6.138539 6.197961 2.451188 5.238925 2.827895 4.321249 1.412556 2.443532 0.000000 9.024033 5.044420 9.524030 9.494480 9.840866 6.199520 4.279254 7.079565 6.541892 6.679657 5.197131 4.315509 6.952848 7.262074 2.839807 5.060774 2.452002 3.811878 2.454105 1.410585 1.415351 0.000000 2.431036 2.803243 2.506743 3.713916 3.264693 4.689242 6.471352 1.102947 2.201532 2.209799 2.972310 3.178030 3.533093 2.701283 4.507608 4.208737 5.418570 5.355492 5.234370 6.729936 6.579874 7.232204 0.000000 2.843731 3.557733 3.660253 2.507696 4.295831 3.024087 5.297905 2.185458 2.999280 1.108293 2.168132 3.182581 2.990701 4.423404 4.506248 2.943336 4.966670 4.378932 5.645144 6.361657 6.900141 7.209572 3.094042 0.000000 3.073801 3.854590 2.914920 3.302966 4.605286 2.598569 5.051971 2.176832 3.533956 1.103780 2.152535 3.330414 4.196354 4.722602 4.589813 2.699474 4.920068 4.200848 5.799805 6.310473 7.011900 7.233654 2.445921 1.761628 0.000000 4.345422 2.655068 5.947906 4.668683 4.484298 6.228265 7.210577 3.521076 2.167043 4.091552 4.124303 3.524241 1.102494 2.780660 4.396315 5.387586 5.572230 6.037931 4.538198 6.619166 5.780103 6.713135 4.351306 3.987975 5.174644 0.000000 3.613185 2.779863 5.121272 3.504445 4.355331 4.733951 6.115367 2.811600 2.205759 2.783055 3.005281 3.010823 1.102567 3.525743 4.135778 4.113297 5.000697 5.032015 4.813193 6.229099 6.079938 6.696049 3.866414 2.372919 3.848651 1.789988 0.000000 2.934040 3.446312 4.734604 3.098407 3.038646 6.129024 7.758604 2.927598 2.184947 3.624400 4.301824 4.212500 1.104862 2.833448 5.444346 5.590366 6.510374 6.624207 5.889954 7.740569 7.228383 8.057464 3.857843 3.307176 4.565166 1.785287 1.789642 0.000000 3.809238 2.623547 4.447966 5.218789 3.604566 6.654007 7.825956 2.781690 2.181581 4.168002 4.435687 3.810422 3.514759 1.103704 4.790716 5.836551 6.088711 6.591277 4.835868 7.166811 6.140536 7.193662 2.458716 4.865894 4.766116 3.774280 4.364695 3.854360 0.000000 4.431098 2.595078 5.617984 5.511957 4.055652 7.197902 8.146762 3.514918 2.166290 4.739448 4.840790 3.980763 2.777684 1.102786 4.805095 6.270292 6.206088 6.886931 4.593603 7.188236 5.858526 7.046612 3.717797 5.146341 5.612781 2.541760 3.787795 3.146453 1.789758 0.000000 3.048588 3.386242 4.258435 4.304824 2.323247 7.128314 8.650636 2.893077 2.177632 4.348855 5.000017 4.600638 2.850558 1.102727 5.778789 6.457971 7.066219 7.418091 5.924770 8.237419 7.284764 8.336955 3.048601 4.676592 5.046985 3.182758 3.865352 2.678953 1.792159 1.796301 0.000000 6.632086 2.393901 7.430781 7.416192 7.029159 6.223633 5.827333 4.817165 3.795609 5.131512 4.114276 2.732637 4.373293 4.083801 2.169961 4.973292 3.443369 4.706138 1.092840 3.921956 2.182856 3.447556 4.970411 5.721878 5.953795 3.982438 4.619755 5.399484 4.101546 3.680055 5.164848 0.000000 2.370697 6.088791 1.000207 2.996695 3.133729 6.128092 8.693673 3.670045 4.986919 4.105913 5.534002 6.304926 5.642853 5.339130 7.720494 6.354080 8.373162 7.832186 8.630706 9.759185 9.976749 10.488136 3.500173 4.297950 3.658557 6.678086 5.809536 5.299332 5.312606 6.422800 4.928221 8.404617 0.000000 9.158556 5.819720 9.454086 9.383207 10.269779 5.070865 2.524118 7.298651 7.163364 6.470381 4.974526 4.661887 7.520501 8.193473 3.439865 4.227610 2.158426 2.684300 3.923781 1.094990 3.447195 2.191816 7.497840 6.908636 6.793001 7.542714 6.990770 8.582603 8.142348 8.224654 9.195912 5.016517 10.346584 0.000000 9.064254 4.810763 9.745454 9.752923 9.536649 7.552906 6.175361 7.178623 6.272261 7.227869 5.934607 4.691671 6.711418 6.573490 3.440834 6.303325 3.922982 5.416331 2.173755 3.436030 1.095088 2.179282 7.278112 7.796628 7.944667 6.214223 6.774270 7.769140 6.498543 6.081370 7.652662 2.511984 10.733387 4.356745 0.000000 10.118280 6.110953 10.599469 10.579851 10.920404 7.121922 4.943587 8.171654 7.613867 7.759994 6.268172 5.410230 7.996184 8.283245 3.934530 6.037803 3.443817 4.687277 3.445358 2.177023 2.181373 1.094727 8.302892 8.276791 8.288252 7.699618 7.735322 9.100715 8.193732 8.011218 9.365479 4.352600 11.564558 2.533048 2.511751 0.000000 0.5137360 0.1594621 0.1300770 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= 247 247 247 248 248 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 13530 NPrTT= 69138 LenC2= 11707 LenP2D= 37180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.51D-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= 243 243 243 245 245 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1427.07909968491 -1427.29515046211 -0.216050777203 -1427.38960590288 -0.094455440774 -1425.22844324249 2.161162660396 -1427.52776085383 -2.299317611341 -1427.49883890007 0.028921953757 -1427.77179633971 -0.272957439638 -1427.78438893851 -0.012592598800 -1427.79000265966 -0.005613721150 -1427.79079873998 -0.000796080315 -1427.79082806681 -0.000029326833 -1427.79083509728 -0.000007030477 -1427.79092963601 -0.000094538727 -1427.79093337581 -0.000003739795 -1427.79093034486 0.000003030943 -1427.79093416603 -0.000003821170 -1427.79093427886 -0.000000112829 -1427.79093428158 -0.000000002717 -1427.79093428195 -0.000000000375 -1427.79093428206 -0.000000000102 -1427.79093428208 -0.000000000026 -1427.79093428 21 1.424419239604e+03 -7.431652458882e+03 2.539565547537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 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. 3.13628656e-01 2.13268441e+00 4.63151350e-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 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.068754643 -0.027434551 0.088257379 -0.003932419 0.007044875 0.003858903 0.015693388 -0.018748900 0.059156351 -0.022872217 -0.112634428 -0.164969540 -0.106792999 0.161887540 0.015726909 -0.025703556 -0.082880572 0.019781412 0.050564945 -0.057748097 -0.032434147 0.070274348 -0.000095722 0.027935045 -0.003931475 0.016402878 -0.000234354 -0.009039821 -0.014096152 -0.001781219 -0.007097376 -0.016447251 -0.000670671 0.024745028 0.007072726 -0.000131686 -0.001626616 0.000690714 -0.015829185 -0.017469391 0.012639980 0.001828043 -0.010695499 -0.008485507 0.001230372 0.027665203 0.079348098 -0.019258361 -0.000638657 -0.006488267 -0.001935953 -0.046766079 0.053928168 0.031725105 -0.006553789 0.010619443 0.000945603 0.010388177 -0.005052533 -0.001915232 -0.000535467 0.011407723 0.001956501 0.013377908 -0.001622165 0.000353327 -0.011083756 0.000169128 -0.013034866 -0.001446526 0.001282796 0.004854793 0.001372375 0.005645559 -0.004049621 0.000945742 0.002879465 0.003097754 0.000361113 -0.003674751 0.000151659 -0.004617398 -0.000534383 0.001706473 0.002533242 -0.003915481 0.004146787 0.003968152 0.000475560 -0.004004765 0.003506820 -0.001698873 -0.000546946 -0.000336804 -0.000152055 -0.000224101 -0.016189043 -0.012050028 -0.006421704 -0.000681284 -0.001327520 -0.000370393 0.000932431 0.002690425 0.000562715 0.002926658 0.000902159 0.000537616 0.164969540 0.035217456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1427.89052895792 -1427.89055661879 -0.000027660863 -1427.89055498390 0.000001634889 -1427.89055683528 -0.000001851387 -1427.89055691258 -0.000000077294 -1427.89055695454 -0.000000041959 -1427.89055696051 -0.000000005971 -1427.89055696146 -0.000000000955 -1427.89055696153 -0.000000000071 -1427.89055696157 -0.000000000036 -1427.89055696162 -0.000000000050 -1427.89055696 11 1.422062744848e+03 -7.309281013629e+03 2.480344088255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 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. (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 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 -88.329449 -18.839853 -18.820576 -18.802810 -18.801852 -18.781166 -18.768836 -10.021867 -10.015286 -10.009462 -10.000886 -9.997666 -9.960662 -9.948885 -9.947082 -9.943443 -9.942509 -9.940638 -9.940047 -9.939171 -9.922019 -9.913564 -7.920180 -5.939906 -5.939331 -5.936632 -1.018678 -1.014729 -0.980307 -0.952595 -0.936692 -0.915817 -0.825614 -0.803361 -0.781828 -0.733510 -0.717797 -0.705495 -0.663788 -0.659183 -0.645868 -0.613523 -0.588984 -0.575613 -0.570882 -0.519756 -0.510853 -0.507808 -0.486812 -0.481333 -0.467500 -0.450329 -0.440594 -0.434573 -0.432635 -0.427335 -0.415287 -0.413538 -0.400626 -0.397313 -0.391323 -0.383611 -0.379755 -0.373782 -0.371758 -0.367605 -0.364696 -0.357505 -0.353455 -0.345775 -0.336015 -0.331997 -0.324458 -0.318120 -0.303035 -0.293687 -0.276933 -0.274535 -0.270703 -0.263435 -0.260267 -0.241900 -0.228073 -0.208709 -0.155529 -0.141760 -0.094400 -0.090382 -0.060422 -0.039342 -0.024585 -0.009904 0.017134 0.028515 0.031345 0.063393 0.079645 0.081527 0.085258 0.097062 0.104649 0.105676 0.108920 0.114067 0.120824 0.127925 0.134884 0.137984 0.147724 0.151133 0.155826 0.167092 0.169742 0.174977 0.184227 0.185853 0.192321 0.197026 0.211946 0.219499 0.232194 0.237865 0.244199 0.248904 0.256232 0.266418 0.272609 0.276545 0.280777 0.284782 0.294831 0.298564 0.311872 0.315466 0.324256 0.326822 0.335807 0.337508 0.344279 0.349161 0.351447 0.356760 0.364760 0.370003 0.378772 0.386408 0.394026 0.399861 0.405219 0.418416 0.424808 0.426198 0.438846 0.445236 0.461635 0.467581 0.476911 0.487277 0.494750 0.497747 0.503568 0.508011 0.522866 0.534442 0.543609 0.570891 0.576565 0.577961 0.589790 0.593601 0.601023 0.606317 0.633241 0.647702 0.662427 0.672274 0.692223 0.703893 0.719578 0.726154 0.742518 0.750637 0.765208 0.797582 0.799620 0.816483 0.822673 0.829339 0.838975 0.852909 0.863453 0.868973 0.881039 0.891929 0.907153 0.935428 0.939883 0.951359 0.959033 0.971950 0.985559 0.997514 1.027162 1.038130 1.063564 1.070850 1.082216 1.091248 1.109244 1.119544 1.127254 1.135451 1.155047 1.172018 1.194501 1.195461 1.223675 1.228012 1.236652 1.269108 1.285950 1.303025 1.328829 1.400737 1.463721 1.466336 1.594223 1.661776 1.681628 1.815767 5.050205 5.060466 5.074830 7.268443 22.253857 22.442907 22.458152 22.541796 22.550226 22.561486 22.586653 22.600616 22.624617 22.625334 22.639901 22.670451 22.685865 22.738827 22.768649 41.342997 41.394361 41.430692 41.518800 41.529189 41.563155 191.487935 121.098252 29.115292 29.119211 29.118175 29.118345 29.116597 29.116816 15.961069 15.953565 15.953928 15.953957 15.955320 15.952387 15.951985 15.952473 15.955510 15.955044 15.953933 15.955392 15.954062 15.955079 15.954611 18.407484 17.470132 17.474912 17.477911 2.554398 2.514874 2.565903 2.727968 2.775097 2.877447 1.538974 1.604749 1.593645 1.573512 1.664355 1.880801 1.423738 2.111764 1.793520 1.904169 1.670340 1.651324 1.688771 1.554070 1.647991 1.340087 1.650627 1.840620 1.796995 1.262976 1.632641 1.849433 1.527719 1.504942 1.396587 1.349993 1.444425 1.724970 1.690093 1.840599 2.015254 1.739076 1.610092 1.308976 1.308146 1.566727 1.238769 1.483127 1.503432 1.484431 1.754284 1.913978 2.212233 2.310089 2.131069 2.275400 1.772980 2.456462 1.313478 2.481144 1.658523 2.372143 1.997022 3.359232 2.555996 1.903594 1.678371 2.901916 1.926173 2.911679 2.235679 2.047893 1.551146 1.462259 1.221365 1.315915 1.341194 1.477534 1.548826 1.557505 1.490554 1.426707 1.448361 1.440932 1.372706 1.585402 1.107504 1.402293 1.463007 1.922988 2.111669 1.310213 1.346381 1.348641 1.529991 1.372054 1.673803 1.512020 1.523964 1.494351 1.709555 1.596744 1.721802 1.749220 1.403970 1.726663 1.737768 1.985693 1.469060 1.837447 1.774904 1.654790 1.515644 1.913889 2.045515 2.107888 1.787082 1.944849 1.819243 1.988358 1.633078 1.687808 1.721108 2.042476 2.205929 1.876140 2.181582 2.117837 2.186713 2.315431 2.409436 2.245179 2.317787 2.314049 1.774669 2.636474 2.239564 2.530758 1.954752 2.711093 2.514718 1.999281 2.307253 2.253630 2.067759 2.094606 2.601040 2.571601 2.641815 2.729167 2.458934 2.137334 2.336734 2.629988 2.820624 2.727745 2.572250 2.380371 2.517320 2.730184 2.638300 2.406142 2.778211 2.641344 2.693635 2.720229 2.558825 2.560424 2.555959 2.711701 2.713279 2.892125 2.863014 2.979217 2.955189 3.064595 2.996099 3.024223 3.060224 2.895313 2.720212 2.850293 2.805962 2.951153 2.761805 2.878939 2.697172 2.788702 2.807789 2.883833 2.865773 2.954277 2.964230 2.807671 2.841291 3.187346 3.114689 2.966041 3.259792 3.233005 3.772406 4.701753 2.980502 3.173774 4.667555 5.153676 5.201846 5.505603 13.867148 13.828378 13.872534 29.666738 57.414369 57.411280 57.420528 57.410397 57.403244 57.413151 57.405565 57.379204 57.396258 57.396788 57.395177 57.395587 57.393848 57.392631 57.382906 105.860331 105.854458 105.852744 105.844076 105.843003 105.839003 495.275323 1.422062744848D+03 PT9608.100S Tue Mar 6 03:21:13 2018 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 S O O O O O O 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 1.184982 -0.258662 -0.607128 -0.528425 -0.528067 -0.117095 -0.101646 -0.619725 0.386402 -0.508148 0.182564 0.138877 -0.762147 -0.749586 0.250857 -0.146068 0.226534 -0.165003 -0.378261 -0.369845 -0.226901 -0.228256 0.371564 0.278567 0.304967 0.253458 0.254397 0.259892 0.230762 0.235211 0.283516 0.278937 0.405794 0.281578 0.242369 0.243734 0.00000 -18.78117 -18.76884 -10.02187 -10.01529 -10.00946 -10.00089 -9.99767 -9.96066 -9.94889 -9.94708 -9.94344 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9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 0.74112 1.22725 0.97894 1.00447 1.16842 0.54757 1.79854 1.79570 1.79458 0.20935 0.20899 0.20965 0.71423 0.68411 0.66281 0.49073 0.35368 0.39544 1.13240 0.85923 0.94767 0.93085 0.99699 1.14687 1.26504 0.20985 0.33328 0.45246 1.13263 0.85923 0.96256 0.95896 1.12438 1.16518 1.05450 0.39876 0.45674 0.44801 1.13289 0.85885 0.98432 1.01583 1.23810 1.08308 0.93242 0.49698 0.41616 0.33679 1.13288 0.85885 0.98383 1.01445 1.09071 0.94854 1.21707 0.42912 0.34985 0.48253 1.13258 0.85908 0.98235 0.86680 1.32108 1.08665 0.94176 0.40135 0.22103 0.33732 1.13258 0.85907 0.98416 0.86568 1.22880 1.19396 0.92589 0.32584 0.28735 0.32832 1.17451 0.81379 0.72362 0.78633 0.70282 0.90264 0.94574 0.09889 0.07126 0.28621 1.17458 0.81384 0.74981 0.48545 0.65996 0.89756 0.91303 0.02145 -0.00762 -0.05342 1.17418 0.81412 0.71825 0.67242 0.84894 0.89960 0.95731 0.05839 0.12208 0.22376 1.17427 0.81389 0.74147 0.40760 0.88527 0.90209 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0.50530 0.24435 0.50841 0.26260 0.50787 0.26162 0.50133 0.22980 0.51214 0.20547 0.47273 0.14180 0.50916 0.19795 0.51465 0.24426 0.51427 0.24105 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 S O O O O O O 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 1.014401 -0.274641 -0.560945 -0.495424 -0.507839 -0.149987 -0.131639 -0.505801 0.345352 -0.489057 0.193680 0.112918 -0.713977 -0.719666 0.309800 -0.168104 0.301562 -0.219072 -0.382667 -0.372846 -0.222403 -0.230825 0.356758 0.290135 0.302528 0.242296 0.250230 0.250356 0.228985 0.230511 0.268867 0.282386 0.385474 0.292884 0.241091 0.244677 0.00000 5.26140073e-01 2.63164381e+00 5.53444083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3373 6.6890 1.4067 6.9649 -136.0459 -147.2324 -137.1377 19.7495 -5.3262 -5.8732 4.0928 -7.0937 3.0010 19.7495 -5.3262 -5.8732 238.8838 102.6464 19.9037 6.6872 8.9032 61.1293 36.9178 1.3277 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0.000011844 -0.000004613 0.000009205 0.000026812 -0.000004996 -0.000013415 0.000008329 -0.000016983 -0.000003736 -0.000001715 -0.000006395 0.000002852 -0.000000315 0.000006314 0.000002439 -0.000004240 0.000009163 0.000006273 -0.000003056 0.000010528 -0.000006267 -0.000013855 -0.000007024 -0.000002427 -0.000007462 0.000001267 -0.000001043 -0.000009825 0.000004684 -0.000001533 0.000004618 -0.000010880 -0.000006255 -0.000004932 -0.000008784 -0.000006793 -0.000005303 -0.000007456 -0.000004240 0.000003746 -0.000012075 0.000008090 -0.000001914 0.000013954 -0.000001265 0.000007479 0.000000599 -0.000004728 0.000008807 -0.000017565 -0.000003880 0.000013619 -0.000010480 308.2218999999998 AuxInfo=1/0/N:13,14,22,21,20,19,10,17,15,11,8,18,16,12,9,7,6,3,4,5,2,1/E:(1,2)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,19.1,20.1/rA:36SOOO1O1O1O1CCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s8;s8;s10;s2s11;s9;s9;s12;s6s11;s15;s7s16s17;s15;s17;s19;s20s21;s8;s10;s10;s13;s13;s13;s14;s14;s14;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000264069 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H14O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2218999999998 0 1 AuxInfo=1/0/N:13,14,22,21,20,19,10,17,15,11,8,18,16,12,9,7,6,3,4,5,2,1/E:(1,2)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,19.1,20.1/rA:36SOOO1O1O1O1CCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s8;s8;s10;s2s11;s9;s9;s12;s6s11;s15;s7s16s17;s15;s17;s19;s20s21;s8;s10;s10;s13;s13;s13;s14;s14;s14;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17778.inp" -scrdir="/scratch/" chk=000264069-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 000264069 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 32 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000036 0.133958 0.025633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.471579e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1978.9835833093 256 596 256 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2218999999998 AuxInfo=1/0/N:13,14,22,21,20,19,10,17,15,11,8,18,16,12,9,7,6,3,4,5,2,1/E:(1,2)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,19.1,20.1/rA:36SOOO1O1O1O1CCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s8;s8;s10;s2s11;s9;s9;s12;s6s11;s15;s7s16s17;s15;s17;s19;s20s21;s8;s10;s10;s13;s13;s13;s14;s14;s14;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.257581 0.000000 1.861687 5.139572 0.000000 1.618674 5.058401 2.845464 0.000000 1.618055 4.827498 2.845837 2.776720 0.000000 5.495394 4.829889 5.479424 5.291537 7.025228 0.000000 7.803494 5.555864 7.918084 7.778611 9.165725 2.816042 0.000000 1.986634 2.448045 2.753081 2.973685 3.034699 4.315940 6.192934 0.000000 2.913092 1.529557 4.120625 3.799096 3.349329 5.161396 6.524719 1.549559 0.000000 2.816547 2.947216 3.291435 3.071866 4.236937 2.848324 4.986986 1.526505 2.596243 0.000000 4.207530 2.438464 4.658937 4.495127 5.459966 2.394439 3.734308 2.488250 2.918289 1.517346 0.000000 4.713415 1.388965 5.360108 5.251430 5.647007 3.638669 4.171515 2.796160 2.522805 2.537205 1.384290 0.000000 3.321102 2.471801 4.928734 3.611337 3.698690 5.485827 6.842921 2.587116 1.538032 3.140917 3.473291 3.199931 0.000000 3.438482 2.393185 4.523196 4.662213 3.173600 6.562747 7.815915 2.573822 1.531760 3.946228 4.293553 3.686296 2.560487 0.000000 6.185907 2.394755 6.763544 6.694413 7.060185 4.218242 3.695154 4.252309 3.818686 3.917174 2.519747 1.475874 4.363298 4.762656 0.000000 5.363304 3.773369 5.563729 5.399847 6.753615 1.269187 2.441861 3.827893 4.378882 2.547343 1.465354 2.478134 4.782465 5.753099 2.949312 0.000000 7.051940 3.711458 7.455867 7.372137 8.118342 3.764452 2.416621 5.168767 5.014160 4.455227 2.938262 2.504662 5.454658 6.090062 1.427510 2.609039 0.000000 6.764200 4.295239 6.997768 6.869201 8.049866 2.448833 1.260779 5.056620 5.294639 3.971148 2.590220 2.911298 5.677062 6.564893 2.539111 1.555327 1.493456 0.000000 6.968291 2.763197 7.651933 7.622806 7.582797 5.633766 4.871065 5.058694 4.272547 5.055790 3.800147 2.520592 4.806183 4.843927 1.415977 4.364846 2.456219 3.830235 0.000000 8.439729 4.854353 8.832238 8.771588 9.448960 4.952508 2.869494 6.532361 6.258074 5.869848 4.352987 3.803024 6.656721 7.211187 2.459925 3.909320 1.414929 2.511470 2.829138 0.000000 8.367874 4.175747 8.994286 8.980470 8.992961 6.479454 5.101132 6.443368 5.682213 6.333156 4.970434 3.811218 6.138539 6.197961 2.451189 5.238926 2.827895 4.321250 1.412556 2.443533 0.000000 9.024033 5.044421 9.524030 9.494480 9.840866 6.199521 4.279254 7.079565 6.541892 6.679656 5.197132 4.315508 6.952848 7.262074 2.839807 5.060774 2.452002 3.811879 2.454105 1.410586 1.415350 0.000000 2.431036 2.803243 2.506743 3.713916 3.264693 4.689242 6.471352 1.102947 2.201532 2.209798 2.972308 3.178030 3.533093 2.701282 4.507607 4.208736 5.418570 5.355492 5.234370 6.729936 6.579874 7.232203 0.000000 2.843732 3.557733 3.660253 2.507695 4.295831 3.024087 5.297905 2.185458 2.999280 1.108294 2.168133 3.182581 2.990701 4.423404 4.506248 2.943336 4.966671 4.378932 5.645145 6.361658 6.900142 7.209573 3.094042 0.000000 3.073802 3.854589 2.914921 3.302966 4.605286 2.598568 5.051971 2.176832 3.533956 1.103780 2.152535 3.330414 4.196355 4.722601 4.589813 2.699474 4.920068 4.200848 5.799805 6.310473 7.011900 7.233654 2.445921 1.761629 0.000000 4.345422 2.655068 5.947906 4.668683 4.484298 6.228265 7.210577 3.521075 2.167043 4.091552 4.124302 3.524241 1.102493 2.780661 4.396315 5.387586 5.572230 6.037930 4.538198 6.619166 5.780103 6.713134 4.351306 3.987974 5.174644 0.000000 3.613186 2.779864 5.121273 3.504445 4.355331 4.733951 6.115367 2.811600 2.205760 2.783055 3.005281 3.010824 1.102567 3.525744 4.135778 4.113297 5.000697 5.032015 4.813193 6.229099 6.079938 6.696049 3.866414 2.372919 3.848651 1.789988 0.000000 2.934040 3.446312 4.734604 3.098406 3.038646 6.129024 7.758605 2.927597 2.184948 3.624400 4.301824 4.212501 1.104862 2.833449 5.444346 5.590367 6.510375 6.624208 5.889955 7.740570 7.228384 8.057464 3.857843 3.307175 4.565166 1.785288 1.789642 0.000000 3.809238 2.623547 4.447966 5.218789 3.604566 6.654007 7.825957 2.781690 2.181581 4.168002 4.435687 3.810423 3.514759 1.103704 4.790717 5.836552 6.088712 6.591277 4.835869 7.166812 6.140536 7.193663 2.458717 4.865895 4.766116 3.774280 4.364696 3.854361 0.000000 4.431098 2.595078 5.617983 5.511956 4.055652 7.197902 8.146763 3.514918 2.166290 4.739447 4.840789 3.980763 2.777683 1.102786 4.805095 6.270292 6.206088 6.886931 4.593604 7.188236 5.858527 7.046612 3.717797 5.146341 5.612781 2.541759 3.787795 3.146453 1.789758 0.000000 3.048587 3.386242 4.258434 4.304824 2.323247 7.128314 8.650637 2.893076 2.177631 4.348855 5.000016 4.600639 2.850558 1.102727 5.778790 6.457971 7.066219 7.418091 5.924770 8.237419 7.284765 8.336956 3.048602 4.676592 5.046985 3.182757 3.865352 2.678953 1.792160 1.796301 0.000000 6.632087 2.393902 7.430782 7.416192 7.029160 6.223633 5.827333 4.817166 3.795610 5.131512 4.114276 2.732637 4.373294 4.083801 2.169962 4.973293 3.443369 4.706139 1.092840 3.921956 2.182856 3.447556 4.970411 5.721879 5.953795 3.982438 4.619755 5.399485 4.101547 3.680055 5.164848 0.000000 2.370697 6.088790 1.000206 2.996694 3.133729 6.128092 8.693673 3.670045 4.986919 4.105913 5.534002 6.304926 5.642853 5.339129 7.720494 6.354079 8.373162 7.832186 8.630706 9.759185 9.976749 10.488136 3.500173 4.297950 3.658557 6.678086 5.809537 5.299332 5.312606 6.422800 4.928220 8.404617 0.000000 9.158557 5.819721 9.454087 9.383207 10.269780 5.070866 2.524118 7.298652 7.163365 6.470381 4.974526 4.661887 7.520501 8.193473 3.439865 4.227611 2.158426 2.684301 3.923782 1.094990 3.447195 2.191817 7.497840 6.908637 6.793001 7.542714 6.990770 8.582603 8.142349 8.224654 9.195913 5.016518 10.346584 0.000000 9.064254 4.810763 9.745454 9.752923 9.536649 7.552907 6.175361 7.178623 6.272261 7.227868 5.934607 4.691671 6.711419 6.573490 3.440835 6.303325 3.922982 5.416331 2.173755 3.436031 1.095088 2.179282 7.278112 7.796629 7.944667 6.214223 6.774270 7.769141 6.498544 6.081371 7.652663 2.511984 10.733387 4.356746 0.000000 10.118280 6.110952 10.599469 10.579851 10.920404 7.121923 4.943587 8.171654 7.613866 7.759993 6.268171 5.410229 7.996183 8.283244 3.934530 6.037803 3.443816 4.687277 3.445358 2.177023 2.181373 1.094726 8.302891 8.276791 8.288252 7.699617 7.735322 9.100715 8.193732 8.011218 9.365479 4.352600 11.564558 2.533048 2.511751 0.000000 C15H14O6S 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 0 308.2218999999998 AuxInfo=1/0/N:13,14,22,21,20,19,10,17,15,11,8,18,16,12,9,7,6,3,4,5,2,1/E:(1,2)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,19.1,20.1/rA:36SOOO1O1O1O1CCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s8;s8;s10;s2s11;s9;s9;s12;s6s11;s15;s7s16s17;s15;s17;s19;s20s21;s8;s10;s10;s13;s13;s13;s14;s14;s14;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5137360 0.1594621 0.1300770 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= 13530 NPrTT= 69138 LenC2= 11707 LenP2D= 37180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.51D-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= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1427.11552520034 -1427.23701697704 -0.121491776692 -1424.58422369322 2.652793283815 -1426.69396297587 -2.109739282648 -1425.54618718831 1.147775787562 -1427.81322707989 -2.267039891586 -1427.77987752888 0.033349551014 -1427.77553050174 0.004347027140 -1427.88368980903 -0.108159307288 -1427.88938065981 -0.005690850779 -1427.88954779361 -0.000167133807 -1427.89010607873 -0.000558285119 -1427.89017649011 -0.000070411378 -1427.89017923107 -0.000002740959 -1427.89018197417 -0.000002743097 -1427.89055900556 -0.000377031393 -1427.89056163145 -0.000002625887 -1427.89055364259 0.000007988851 -1427.89056388458 -0.000010241982 -1427.89056424145 -0.000000356876 -1427.89056428174 -0.000000040289 -1427.89056428512 -0.000000003378 -1427.89056428523 -0.000000000108 -1427.89056428529 -0.000000000065 -1427.89056428533 -0.000000000041 -1427.89056429 25 1.422062671992e+03 -7.309280740116e+03 2.480343920530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218722 IEndB= 218722 NGot= 402653184 MDV= 402516895 LenX= 402516895 LenY= 402450918 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652564 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= 780000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.07D+03 1.53D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 5.96D+02 3.70D+00. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 2.39D+00 1.34D-01. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.49D-03 4.05D-03. 93 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 3.27D-07 4.35D-05. 18 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.33D-11 3.76D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 5.11D-15 6.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 546 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.589 -12.024 240.947 -1.819 4.005 119.270 524.784 -18.746 686.020 -14.547 34.621 256.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5154.100S Tue Mar 6 03:42:58 2018 -88.32945 -18.83986 -18.82058 -18.80281 -18.80185 -18.78117 -18.76884 -10.02187 -10.01529 -10.00946 -10.00089 -9.99767 -9.96067 -9.94889 -9.94708 -9.94344 -9.94251 -9.94064 -9.94005 -9.93917 -9.92202 -9.91357 -7.92018 -5.93991 -5.93933 -5.93663 -1.01868 -1.01473 -0.98031 -0.95259 -0.93669 -0.91582 -0.82561 -0.80336 -0.78183 -0.73351 -0.71780 -0.70550 -0.66379 -0.65918 -0.64587 -0.61352 -0.58898 -0.57561 -0.57088 -0.51976 -0.51085 -0.50781 -0.48681 -0.48133 -0.46750 -0.45033 -0.44059 -0.43457 -0.43264 -0.42734 -0.41529 -0.41354 -0.40063 -0.39731 -0.39132 -0.38361 -0.37976 -0.37378 -0.37176 -0.36761 -0.36470 -0.35751 -0.35346 -0.34578 -0.33602 -0.33200 -0.32446 -0.31812 -0.30304 -0.29369 -0.27693 -0.27454 -0.27070 -0.26344 -0.26027 -0.24190 -0.22807 -0.20871 -0.15553 -0.14176 -0.09440 -0.09038 -0.06042 -0.03934 -0.02459 -0.00990 0.01713 0.02851 0.03134 0.06339 0.07965 0.08152 0.08526 0.09706 0.10465 0.10567 0.10892 0.11407 0.12083 0.12792 0.13488 0.13798 0.14772 0.15115 0.15582 0.16709 0.16974 0.17498 0.18422 0.18585 0.19232 0.19702 0.21194 0.21949 0.23219 0.23782 0.24419 0.24890 0.25623 0.26642 0.27258 0.27655 0.28076 0.28478 0.29484 0.29856 0.31187 0.31546 0.32425 0.32682 0.33581 0.33750 0.34427 0.34916 0.35144 0.35676 0.36474 0.37000 0.37876 0.38642 0.39403 0.39987 0.40523 0.41842 0.42480 0.42620 0.43885 0.44524 0.46163 0.46758 0.47690 0.48728 0.49475 0.49775 0.50358 0.50801 0.52286 0.53445 0.54361 0.57090 0.57657 0.57796 0.58979 0.59360 0.60103 0.60632 0.63324 0.64770 0.66243 0.67228 0.69222 0.70389 0.71958 0.72616 0.74252 0.75063 0.76520 0.79759 0.79962 0.81648 0.82268 0.82933 0.83898 0.85291 0.86345 0.86897 0.88104 0.89193 0.90715 0.93543 0.93988 0.95136 0.95902 0.97195 0.98552 0.99750 1.02715 1.03812 1.06356 1.07085 1.08221 1.09125 1.10924 1.11952 1.12725 1.13544 1.15505 1.17200 1.19450 1.19545 1.22367 1.22801 1.23665 1.26910 1.28594 1.30301 1.32883 1.40073 1.46372 1.46633 1.59422 1.66178 1.68162 1.81576 5.05021 5.06046 5.07482 7.26844 22.25386 22.44290 22.45815 22.54180 22.55022 22.56149 22.58665 22.60062 22.62462 22.62533 22.63990 22.67045 22.68586 22.73883 22.76865 41.34299 41.39436 41.43069 41.51880 41.52919 41.56315 191.48793 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 S O O O O O O 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 1.014330 -0.274654 -0.560939 -0.495415 -0.507845 -0.149988 -0.131640 -0.505591 0.345325 -0.489139 0.193707 0.112909 -0.713916 -0.719737 0.309736 -0.168144 0.301543 -0.219036 -0.382596 -0.372837 -0.222405 -0.230817 0.356731 0.290141 0.302528 0.242281 0.250227 0.250338 0.228997 0.230520 0.268871 0.282377 0.385478 0.292883 0.241099 0.244679 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 S O O O O O O C C C C C C C C C C C C C C C 1.014330 -0.274654 -0.175461 -0.495415 -0.507845 -0.149988 -0.131640 -0.148861 0.345325 0.103530 0.193707 0.112909 0.028930 0.008652 0.309736 -0.168144 0.301543 -0.219036 -0.100220 -0.079954 0.018694 0.013863 0.00000 6.09502648e-01 -2.63116146e+00 -4.62710620e-01 2.99589243e+02 -1.20240121e+01 2.40946890e+02 -1.81887842e+00 4.00481717e+00 1.19269703e+02 -10.8693 -4.4725 0.0012 0.0014 0.0015 6.2177 22.1219 34.0189 39.7033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6234 33.9676 39.6906 61.9829 95.8278 101.9471 127.9583 153.6250 163.4807 165.4195 178.4048 191.7143 203.7602 227.0510 234.9953 250.0128 269.7897 293.3181 296.3689 301.2074 314.4901 348.6163 362.7658 381.9106 399.3065 409.7522 420.6485 440.8156 447.6227 464.1956 515.0974 546.2872 552.7759 563.0024 606.9681 623.7646 653.5889 661.9486 690.6752 730.0054 755.0435 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