Gaussian 09 GINC-KIMIK2025 CBGUSER 000217430 EM64L-G09RevD.01 6-Dec-2017 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 350.16729999999984 0 1 AuxInfo=1/0/N:9,8,11,15,16,17,18,10,13,14,12,19,1,7,4,5,6,2,3/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,16.1,17.1/rA:37BrSSOO1O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s8;s7s8;s9;s11;s7;s2s13;s12;s12;s15;s16;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s7;s13;s13;s14;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13857.inp" -scrdir="/scratch/" chk=000217430.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 000217430 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 79 32 32 16 16 16 14 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 78.9183361 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 3 14 4 5 6 37 10 13 28 9 10 20 21 11 22 23 24 25 12 26 27 15 16 14 29 30 31 32 17 33 18 34 19 35 19 36 1.9125 2.057 1.8217 1.6791 1.424 1.422 0.9719 1.4964 1.4968 1.0272 1.5325 1.5374 1.1069 1.1097 1.5371 1.1079 1.1083 1.1134 1.1116 1.5039 1.1093 1.1097 1.4042 1.404 1.5272 1.1164 1.1145 1.1129 1.1102 1.3973 1.0893 1.3974 1.0891 1.3965 1.0907 1.3964 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 5 3 10 10 13 9 9 9 10 10 20 8 8 8 11 11 22 7 7 7 8 8 24 9 9 9 12 12 26 11 11 15 7 7 7 14 14 29 2 2 2 13 13 31 12 12 17 12 12 18 15 15 19 16 16 19 1 1 17 2 3 3 3 3 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 14 4 5 6 5 6 6 37 13 28 28 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 15 16 16 14 29 30 29 30 30 13 31 32 31 32 32 17 33 33 18 34 34 19 35 35 19 36 36 17 18 18 102.5217 97.5188 109.8828 109.7577 105.5268 106.6194 124.0619 117.2255 111.7778 109.6999 109.4179 110.9167 110.1579 110.2915 110.3345 109.3668 105.6417 111.282 110.2828 110.154 109.6333 109.5757 105.7633 108.9964 107.7803 113.1184 109.8593 110.2448 106.766 110.6583 110.0333 109.9679 110.54 110.477 105.0255 120.2267 120.2671 119.5045 107.0693 113.2209 108.8928 111.1283 110.2702 106.2594 109.6457 106.8593 110.9355 110.8988 112.3478 105.9674 120.4656 119.9937 119.5406 120.4634 120.0165 119.5201 119.0454 120.1023 120.8522 119.0473 120.0995 120.8532 119.2632 119.2633 121.4735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 3 3 3 2 5 6 13 13 13 28 28 28 10 10 10 28 28 28 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 26 26 27 27 11 11 16 16 11 11 15 15 7 7 7 29 29 29 30 30 30 12 12 33 33 12 12 34 34 15 15 35 35 16 16 36 36 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 14 14 14 4 4 4 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 5 6 13 31 32 37 37 37 8 24 25 8 24 25 14 29 30 14 29 30 11 22 23 11 22 23 11 22 23 7 24 25 7 24 25 7 24 25 12 26 27 12 26 27 12 26 27 15 16 15 16 15 16 17 33 17 33 18 34 18 34 2 31 32 2 31 32 2 31 32 19 35 19 35 19 36 19 36 1 18 1 18 1 17 1 17 72.6348 -177.8012 -38.0941 -81.5087 158.2289 43.1605 133.2262 20.103 -113.4932 176.2551 -64.5555 53.2382 54.7004 173.8899 -68.3165 167.3412 -69.8361 48.1232 -70.9415 51.8812 169.8405 -179.718 58.3858 -57.9833 57.83 -64.0662 179.5647 -58.3983 179.7056 63.3364 175.8793 57.9929 -59.4014 -61.7714 -179.6578 62.948 54.0173 -63.8691 178.7366 179.9077 -57.6398 57.5791 -57.8199 64.6326 179.8515 57.8373 -179.7102 -64.4912 -88.8198 90.71 149.024 -31.4463 33.2108 -147.2594 179.7063 -0.2485 0.173 -179.7819 -179.7104 0.2541 -0.1772 179.7872 -177.4799 -59.7085 58.6736 58.4072 176.1786 -65.4393 -59.1542 58.6172 176.9993 -0.0736 179.9129 179.8815 -0.132 0.082 -179.9046 -179.8827 0.1308 179.9824 -0.0234 -0.004 179.9902 -179.9865 0.0192 -0.0001 -179.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 222 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 37 37 37 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= 12403 NPrTT= 60121 LenC2= 9317 LenP2D= 28396. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 8.64D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00273 0.00281 0.00331 0.00338 0.00389 0.00433 0.00549 0.00712 0.00805 0.01313 0.01509 0.02049 0.02077 0.02087 0.02109 0.02129 0.02131 0.02133 0.02135 0.03509 0.03542 0.04098 0.04174 0.04470 0.04538 0.04794 0.04809 0.05363 0.05385 0.05470 0.05571 0.06005 0.08267 0.08294 0.09014 0.09131 0.09297 0.10993 0.11773 0.12172 0.12212 0.12597 0.12693 0.12797 0.12891 0.13652 0.14029 0.15960 0.16000 0.16000 0.16002 0.16019 0.17030 0.17762 0.18346 0.20550 0.21813 0.21913 0.21939 0.21982 0.22008 0.22103 0.22611 0.22947 0.23159 0.23622 0.23909 0.25000 0.25033 0.25695 0.26703 0.28869 0.28908 0.29552 0.30699 0.31941 0.32154 0.32217 0.32273 0.32435 0.32622 0.32637 0.32684 0.32784 0.32786 0.32830 0.32861 0.32939 0.33228 0.33805 0.34733 0.34756 0.34903 0.34964 0.41700 0.41790 0.43251 0.45198 0.45956 0.46187 0.49645 0.52754 0.57627 1.08303 RFO step: Lambda=-3.02612630D-07. 1 2 3 0.00206620 0.00000368 0.00000000 0.00000335 0.00000280 0.00000280 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 3.71709 4.68781 3.53411 3.51760 3.05665 3.07131 1.89680 2.78667 2.77541 1.94355 2.91814 2.91243 2.09942 2.09288 2.93771 2.09496 2.09478 2.09435 2.11301 2.87433 2.09320 2.09309 2.68032 2.68039 2.90936 2.10701 2.09154 2.08924 2.09868 2.67101 2.07266 2.67111 2.07265 2.66364 2.06702 2.66366 2.06707 1.64535 1.69101 2.03741 1.86229 1.87184 1.88507 2.07284 1.86778 2.05257 1.98110 1.98095 1.96262 1.90665 1.92180 1.90907 1.89883 1.86214 1.96373 1.91962 1.91538 1.90315 1.90219 1.85658 1.94298 1.88311 1.95483 1.91438 1.90763 1.85865 1.96118 1.89600 1.89525 1.92266 1.92164 1.86427 2.10965 2.11177 2.06112 1.89638 1.99085 1.88742 1.90388 1.91846 1.86616 1.95394 1.87353 1.86268 1.95664 1.92727 1.88570 2.12011 2.08783 2.07523 2.11965 2.08852 2.07500 2.07360 2.10531 2.10427 2.07399 2.10511 2.10408 2.08257 2.08270 2.11790 1.84152 -2.46451 -0.09897 -1.74414 2.38471 0.36647 2.72947 0.62119 -1.63213 -3.08539 -0.98400 1.05607 0.82586 2.92725 -1.31587 2.88553 -1.26975 0.80378 -1.02565 1.10225 -3.10741 3.12259 0.99724 -1.03947 0.99960 -1.12575 3.12072 -1.03998 3.11785 1.08114 3.12615 1.04329 -0.98840 -1.03542 -3.11828 1.13321 0.99250 -1.09037 -3.12206 3.12113 -1.03025 0.99113 -1.02738 1.10443 3.12580 0.99251 3.12432 -1.13749 -1.56042 1.54189 2.60614 -0.57473 0.55452 -2.62635 3.10025 -0.04657 -0.00318 3.13320 -3.10006 0.04720 0.00331 -3.13261 -3.08712 -0.98036 1.12330 1.01601 3.12277 -1.05676 -1.02490 1.08186 -3.09767 -0.00009 3.13700 -3.13650 0.00059 -0.00018 -3.13739 3.13579 -0.00142 3.14036 0.00339 0.00326 -3.13371 -3.14023 -0.00325 -0.00302 3.13396 0.00000 0.00001 -0.00019 0.00004 -0.00006 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00010 -0.00008 -0.00004 -0.00003 -0.00005 0.00009 -0.00007 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00006 0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00008 -0.00060 -0.00027 -0.00054 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00388 -0.00371 -0.00347 0.00099 0.00085 0.00105 0.00003 0.00060 0.00013 -0.00134 -0.00129 -0.00112 -0.00166 -0.00161 -0.00144 -0.00227 -0.00242 -0.00207 -0.00213 -0.00228 -0.00193 0.00011 0.00021 0.00026 0.00021 0.00031 0.00036 0.00020 0.00031 0.00035 0.00087 0.00076 0.00071 0.00074 0.00064 0.00058 0.00080 0.00069 0.00063 0.00105 0.00097 0.00099 0.00088 0.00080 0.00082 0.00093 0.00085 0.00087 0.00102 0.00099 0.00107 0.00105 0.00108 0.00105 -0.00006 -0.00011 -0.00003 -0.00008 0.00013 0.00004 0.00011 0.00002 0.00021 0.00120 -0.00007 0.00013 0.00112 -0.00015 0.00026 0.00124 -0.00003 -0.00005 0.00001 0.00000 0.00006 -0.00010 -0.00008 -0.00002 0.00001 0.00005 0.00005 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 3.71708 4.68742 3.53304 3.51773 3.05648 3.07115 1.89683 2.78680 2.77547 1.94353 2.91817 2.91234 2.09944 2.09287 2.93766 2.09495 2.09478 2.09439 2.11297 2.87429 2.09321 2.09309 2.68028 2.68038 2.90951 2.10696 2.09153 2.08935 2.09882 2.67098 2.07266 2.67108 2.07264 2.66361 2.06701 2.66363 2.06706 1.64537 1.69197 2.03655 1.86218 1.87174 1.88439 2.07364 1.86742 2.05271 1.98092 1.98119 1.96263 1.90657 1.92182 1.90903 1.89888 1.86217 1.96368 1.91951 1.91544 1.90316 1.90230 1.85656 1.94282 1.88325 1.95483 1.91442 1.90756 1.85871 1.96114 1.89600 1.89529 1.92261 1.92169 1.86427 2.10969 2.11171 2.06113 1.89613 1.99110 1.88766 1.90378 1.91830 1.86618 1.95450 1.87432 1.86276 1.95604 1.92700 1.88517 2.12010 2.08785 2.07522 2.11965 2.08851 2.07500 2.07359 2.10531 2.10428 2.07396 2.10513 2.10409 2.08255 2.08270 2.11793 1.83765 -2.46822 -0.10244 -1.74314 2.38556 0.36752 2.72951 0.62179 -1.63200 -3.08673 -0.98529 1.05494 0.82421 2.92564 -1.31731 2.88327 -1.27216 0.80171 -1.02778 1.09998 -3.10934 3.12270 0.99745 -1.03921 0.99981 -1.12544 3.12108 -1.03978 3.11815 1.08149 3.12702 1.04405 -0.98770 -1.03468 -3.11765 1.13379 0.99329 -1.08967 -3.12143 3.12218 -1.02928 0.99212 -1.02650 1.10523 3.12663 0.99344 3.12517 -1.13662 -1.55941 1.54288 2.60722 -0.57368 0.55560 -2.62531 3.10019 -0.04668 -0.00320 3.13311 -3.09993 0.04724 0.00342 -3.13259 -3.08690 -0.97916 1.12323 1.01615 3.12389 -1.05691 -1.02464 1.08310 -3.09770 -0.00014 3.13701 -3.13650 0.00065 -0.00028 -3.13746 3.13577 -0.00141 3.14041 0.00344 0.00325 -3.13372 -3.14020 -0.00323 -0.00301 3.13395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000024 0.009807 0.002066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.920945e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 3 14 4 5 6 37 10 13 28 9 10 20 21 11 22 23 24 25 12 26 27 15 16 14 29 30 31 32 17 33 18 34 19 35 19 36 1.967 2.4807 1.8702 1.8614 1.6175 1.6253 1.0037 1.4746 1.4687 1.0285 1.5442 1.5412 1.111 1.1075 1.5546 1.1086 1.1085 1.1083 1.1182 1.521 1.1077 1.1076 1.4184 1.4184 1.5396 1.115 1.1068 1.1056 1.1106 1.4134 1.0968 1.4135 1.0968 1.4095 1.0938 1.4095 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 2 2 2 4 4 5 3 10 10 13 9 9 9 10 10 20 8 8 8 11 11 22 7 7 7 8 8 24 9 9 9 12 12 26 11 11 15 7 7 7 14 14 29 2 2 2 13 13 31 12 12 17 12 12 18 15 15 19 16 16 19 1 1 17 2 3 3 3 3 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 14 4 5 6 5 6 6 37 13 28 28 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 15 16 16 14 29 30 29 30 30 13 31 32 31 32 32 17 33 33 18 34 34 19 35 35 19 36 36 17 18 18 94.2713 96.8874 116.735 106.7012 107.2486 108.0066 118.7651 107.0161 117.6038 113.5089 113.5002 112.45 109.2431 110.1108 109.3815 108.7949 106.6925 112.5135 109.9859 109.7434 109.0426 108.9876 106.374 111.3243 107.8941 112.0037 109.6859 109.2993 106.4926 112.3672 108.6327 108.5898 110.1601 110.1017 106.8147 120.8739 120.9958 118.0935 108.6548 114.0674 108.1412 109.0845 109.9195 106.923 111.9523 107.3454 106.7239 112.1073 110.4244 108.0429 121.4733 119.6239 118.9021 121.447 119.6633 118.8889 118.8084 120.6253 120.5658 118.8306 120.6138 120.5552 119.3226 119.3302 121.3467 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 3 3 3 2 5 6 13 13 13 28 28 28 10 10 10 28 28 28 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 26 26 27 27 11 11 16 16 11 11 15 15 7 7 7 29 29 29 30 30 30 12 12 33 33 12 12 34 34 15 15 35 35 16 16 36 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 14 14 14 4 4 4 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 5 6 13 31 32 37 37 37 8 24 25 8 24 25 14 29 30 14 29 30 11 22 23 11 22 23 11 22 23 7 24 25 7 24 25 7 24 25 12 26 27 12 26 27 12 26 27 15 16 15 16 15 16 17 33 17 33 18 34 18 34 2 31 32 2 31 32 2 31 32 19 35 19 35 19 36 19 36 1 18 1 18 1 17 1 105.5114 -141.2059 -5.6704 -99.9317 136.6339 20.9972 156.3872 35.5917 -93.5139 -176.7797 -56.3789 60.5083 47.3185 167.7192 -75.3936 165.3289 -72.751 46.053 -58.7656 63.1544 -178.0415 178.9112 57.1374 -59.5574 57.273 -64.5008 178.8043 -59.5867 178.6395 61.9447 179.1154 59.7761 -56.6314 -59.3252 -178.6644 64.928 56.8659 -62.4733 -178.8809 178.8274 -59.0289 56.7874 -58.8646 63.2791 179.0954 56.8667 179.0104 -65.1734 -89.4057 88.3436 149.3211 -32.9297 31.7718 -150.479 177.6311 -2.668 -0.1819 179.519 -177.6203 2.7043 0.1899 -179.4855 -176.8788 -56.1704 64.3601 58.2132 178.9216 -60.5479 -58.7225 61.9859 -177.4836 -0.0054 179.7368 -179.7084 0.0338 -0.0103 -179.7591 179.6675 -0.0813 179.9294 0.194 0.187 -179.5484 -179.9217 -0.1863 -0.1728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.16729999999984 AuxInfo=1/0/N:9,8,11,15,16,17,18,10,13,14,12,19,1,7,4,5,6,2,3/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,16.1,17.1/rA:37BrSSOO1O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s8;s7s8;s9;s11;s7;s2s13;s12;s12;s15;s16;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s7;s13;s13;s14;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.339544 0.000000 14.951195 2.056960 0.000000 13.732750 2.820318 1.679062 0.000000 16.102784 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11.171705 11.889564 11.723422 13.486174 10.962062 7.144146 4.772083 3.395131 5.850369 2.558797 1.418403 8.343076 9.586877 2.432777 0.000000 2.927709 12.248858 13.436773 13.335730 15.027958 12.698698 8.416402 6.078833 4.636378 7.078934 3.863601 2.470414 9.541612 10.744899 1.413436 2.824639 0.000000 2.927827 12.382120 13.149932 12.883135 14.756656 12.274654 8.425581 6.086717 4.630367 7.071906 3.864509 2.470178 9.560797 10.856931 2.824128 1.413492 2.457794 0.000000 1.967001 12.864595 13.859016 13.629968 15.467654 13.068911 8.976272 6.625252 5.121719 7.595232 4.353713 2.833309 10.088806 11.368833 2.429956 2.430293 1.409536 1.409548 0.000000 8.906336 6.828252 7.398323 7.679371 8.932020 6.358625 2.738600 1.110965 2.179370 2.178516 2.794973 4.217873 4.146355 5.065094 5.264155 4.857828 6.569277 6.244931 6.966585 0.000000 8.899933 6.629891 7.748003 8.192041 9.241523 6.932605 2.708761 1.107503 2.187972 2.168337 2.825507 4.231299 4.089320 4.878144 4.844038 5.291883 6.228697 6.586465 6.965073 1.779785 0.000000 6.852066 8.063682 8.846605 8.651210 10.457701 8.072296 4.168900 2.187198 1.108608 2.795047 2.184100 2.788876 5.237062 6.571925 3.803900 3.166333 4.830210 4.340447 5.031972 2.546663 3.105064 0.000000 6.822752 7.925185 9.165285 9.138413 10.747211 8.549563 4.168282 2.184007 1.108510 2.810274 2.183311 2.772317 5.219338 6.451860 3.164496 3.768836 4.328900 4.792785 5.004624 3.097969 2.537135 1.775014 0.000000 9.314169 5.360427 6.763156 6.772666 8.319602 6.390457 2.099328 2.180447 2.810265 1.108285 4.260465 5.257739 2.741287 4.037897 5.750681 6.101468 6.910511 7.207876 7.546531 3.096274 2.517125 3.135868 2.600364 0.000000 9.289411 5.622172 6.381132 6.152986 7.997477 5.789312 2.158795 2.182810 2.783156 1.118157 4.229735 5.227448 2.840100 4.286217 6.088395 5.705261 7.194202 6.869463 7.519862 2.543713 3.093101 2.549851 3.124113 1.783869 0.000000 6.796753 9.317046 9.943785 10.117817 11.481964 8.868343 5.182934 2.800783 2.178064 4.227540 1.107676 2.168362 6.571819 7.565337 3.414782 2.714979 4.605155 4.107656 4.860163 2.560634 3.156536 2.522781 3.090224 4.780578 4.405040 0.000000 6.793821 9.180684 10.210967 10.524781 11.727838 9.285819 5.165219 2.782306 2.177458 4.226444 1.107615 2.167573 6.542951 7.442266 2.706541 3.418973 4.100763 4.606980 4.857586 3.090930 2.575396 3.090372 2.534188 4.439796 4.754656 1.778643 0.000000 11.134019 4.462786 4.995671 5.517726 6.507601 4.059778 1.028482 2.663551 4.136191 2.107674 5.138541 6.539188 2.102249 2.685767 7.424800 7.218879 8.738242 8.562073 9.225614 2.481004 2.902322 4.402082 4.663532 2.982976 2.603600 5.037529 5.247612 0.000000 12.110874 2.995071 3.634179 3.494456 5.234779 3.455267 2.176200 4.349867 5.454881 2.958017 6.828096 7.986362 1.114983 2.176229 8.779070 8.528725 9.939903 9.717100 10.349951 4.498990 4.808870 5.389201 5.679210 3.310734 2.849734 6.904969 7.121406 2.550292 0.000000 11.687299 3.009930 4.691225 4.770652 6.161032 4.757687 2.096252 4.103434 5.125208 2.671912 6.538433 7.643755 1.106794 2.180907 8.174841 8.416536 9.333959 9.548394 9.948729 4.647354 4.283867 5.311008 5.029537 2.429305 3.027901 6.877611 6.650723 2.987009 1.785109 0.000000 13.218702 2.439816 4.088407 5.137576 5.271892 3.962236 2.698365 4.913416 6.315608 4.020203 7.394226 8.749190 2.207653 1.105581 9.297678 9.671512 10.612331 10.944601 11.354223 5.174510 4.643751 6.779363 6.403571 4.114926 4.732090 7.564784 7.208788 2.999182 3.114648 2.563662 0.000000 13.565648 2.434388 2.824248 3.970933 4.170503 2.247390 2.740679 5.099464 6.560775 4.189748 7.629720 9.025595 2.190200 1.110572 9.810324 9.741598 11.124332 11.063081 11.679755 5.020824 5.117823 6.811092 6.900844 4.665294 4.588136 7.568218 7.628267 2.547372 2.523257 3.104711 1.793394 0.000000 5.095320 10.667370 12.008348 12.135998 13.553599 11.290285 6.896223 4.638706 3.484565 5.716927 2.764042 2.180068 8.071276 9.112119 1.096807 3.430681 2.167791 3.920876 3.420255 5.268866 4.488096 4.144015 3.059663 5.493523 6.131855 3.742839 2.505876 7.249612 8.652380 7.866035 8.832777 9.520180 0.000000 5.095328 10.936963 11.434445 11.239899 13.017122 10.429570 6.917110 4.658082 3.471685 5.702732 2.767328 2.180522 8.112425 9.344912 3.430928 1.096798 3.921371 2.167690 3.420407 4.519458 5.315658 3.040433 4.104784 6.132935 5.435277 2.520589 3.751696 6.869137 8.194052 8.309592 9.523427 9.394206 4.343779 0.000000 3.029392 12.813492 14.145689 14.066896 15.724287 13.473276 9.101794 6.838204 5.446975 7.784516 4.739944 3.460790 10.183363 11.354754 2.183899 3.918445 1.093819 3.447968 2.179748 7.418873 6.876817 5.727129 4.981502 7.494996 7.970816 5.554589 4.805476 9.490967 10.642223 9.889075 11.152001 11.801566 2.500826 5.015159 0.000000 3.029400 13.038275 13.660325 13.299445 15.262801 12.758846 9.116894 6.850707 5.437992 7.773261 4.741389 3.460594 10.215217 11.541911 3.917964 2.183851 3.447921 1.093847 2.179669 6.905442 7.443612 4.985055 5.683764 7.975356 7.446544 4.814881 5.558439 9.202500 10.271611 10.245050 11.706703 11.699312 5.014696 2.500481 4.350182 0.000000 16.087716 4.163384 2.359234 1.003745 2.799692 3.248830 6.400508 8.596742 9.697100 7.322883 10.998977 12.141145 5.258038 5.024783 13.062685 12.454340 14.170923 13.606237 14.407361 8.454916 9.075317 9.434426 10.022397 7.713248 6.983044 10.866421 11.368150 6.337831 4.422900 5.766377 6.049492 4.777980 13.025007 11.914514 14.930109 13.969492 0.000000 0.8978031 0.0354957 0.0353026 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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12403 NPrTT= 60121 LenC2= 9070 LenP2D= 27566. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 9.44D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1555.89681826453 -1555.58516189468 0.311656369854 -1556.29505848377 -0.709896589095 -1554.01999806388 2.275060419890 -1556.49594070998 -2.475942646096 -1556.56974922468 -0.073808514703 -1556.59008214753 -0.020332922846 -1556.59324748846 -0.003165340932 -1556.59346721629 -0.000219727831 -1556.59354398899 -0.000076772702 -1556.59354533975 -0.000001350758 -1556.59354568864 -0.000000348889 -1556.59354574295 -0.000000054314 -1556.59354574664 -0.000000003685 -1556.59354574744 -0.000000000798 -1556.59354574750 -0.000000000064 -1556.59354574746 0.000000000044 -1556.59354575 17 1.544089710449e+03 -6.759756870442e+03 2.109105136862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919438. IVT= 198687 IEndB= 198687 NGot= 939524096 MDV= 499867929 LenX= 499867929 LenY= 499808439 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.15434159e-01 -2.49577383e-02 3.88617293e-02 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 35 16 16 8 8 8 7 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 -0.017601980 -0.007596104 -0.006017810 -0.001259785 0.061126817 -0.069198048 -0.095601988 0.000955171 -0.068765843 -0.056828667 -0.030316498 -0.002620636 0.187362778 -0.081233344 -0.077263971 -0.016693657 0.063895926 0.208470177 0.000378721 -0.011898304 -0.014436083 0.001924251 -0.000132684 -0.006297524 0.002228044 0.000703017 0.001702617 0.004198243 0.013588895 0.002658533 -0.000769898 0.004587951 0.004863289 0.005593592 0.007388299 0.007510444 -0.012817812 0.002016252 0.004729005 -0.015756128 0.009673350 0.011189493 0.001986825 0.001982600 -0.001247342 0.002032347 -0.001322993 0.001581952 -0.004547935 0.005700826 -0.009154854 -0.002893477 -0.009993602 0.005230629 0.001476038 0.000639825 0.000433637 0.000443246 -0.002486669 0.001897528 0.000736380 -0.001667651 -0.001879884 -0.000326226 -0.000441464 0.001032650 -0.000020126 0.001116256 0.000113021 0.000461392 0.000076295 0.003594812 0.000375360 -0.003316681 0.001508683 0.001063153 -0.002429889 -0.001372353 0.001150852 -0.001166951 -0.002562122 0.000031721 0.000551007 0.005052086 0.000550740 0.003349722 -0.000683681 0.000478895 0.002909034 0.005291009 0.002097239 -0.006000632 -0.001006912 0.002076383 -0.003329826 -0.003125638 0.001514620 0.004132505 -0.001413004 0.002253765 -0.001520880 0.003916137 -0.002134988 0.000315865 -0.001581091 -0.001870558 -0.001857038 0.000454206 0.008708637 -0.017998405 -0.002603113 0.208470177 0.033540293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1556.70388404685 -1556.70425147290 -0.000367426045 -1556.70160080972 0.002650663178 -1556.70403996293 -0.002439153211 -1556.70417156137 -0.000131598436 -1556.70426588476 -0.000094323396 -1556.70428283868 -0.000016953915 -1556.70428312414 -0.000000285459 -1556.70428315067 -0.000000026531 -1556.70428316208 -0.000000011413 -1556.70428316791 -0.000000005827 -1556.70428316794 -0.000000000035 -1556.70428316793 0.000000000011 -1556.70428317 13 1.541932546608e+03 -6.608103194353e+03 2.035247140498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919438. IVT= 198687 IEndB= 198687 NGot= 939524096 MDV= 499867929 LenX= 499867929 LenY= 499808439 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= 29646 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.21398 0.78265 1.01393 1.31932 1.32662 0.25047 0.50811 0.52134 0.01169 0.02491 0.02362 0.74118 1.22714 0.98021 1.00674 1.10476 0.89615 1.79448 1.80392 1.79242 0.21206 0.21093 0.21341 0.63974 0.75623 0.59599 0.52330 0.80644 0.59531 0.74119 1.22716 0.97949 1.00514 1.18924 0.57628 1.79551 1.79499 1.79685 0.20862 0.21098 0.20971 0.68567 0.65125 0.68752 0.28469 0.53969 0.44521 1.13269 0.85915 0.96921 0.96262 1.17581 0.93184 1.21876 0.47227 0.30540 0.53104 1.13291 0.85884 0.98828 1.01370 0.82900 1.18761 1.22615 0.28157 0.48860 0.48866 1.13290 0.85887 0.98523 1.01375 1.11454 1.18707 0.94464 0.43103 0.48941 0.34474 1.15930 0.83110 0.83009 0.74023 0.91394 1.18271 0.95746 0.08587 0.44449 0.13444 1.17429 0.81421 0.72347 0.62480 0.85836 0.91040 0.89160 0.06824 0.17597 0.13870 1.17432 0.81423 0.72545 0.61864 0.84736 0.90596 0.89555 0.05027 0.17954 0.16193 1.17434 0.81426 0.73219 0.62399 0.79448 0.91032 0.92090 0.02710 0.18536 0.18506 1.17426 0.81417 0.72064 0.69737 0.85805 0.91426 0.90276 0.07039 0.22252 0.19398 1.17442 0.81396 0.75658 0.39953 0.88115 0.86541 0.82719 -0.09730 -0.12528 -0.01273 1.17434 0.81429 0.73435 0.59726 0.81490 0.91116 0.90290 -0.00193 0.15489 0.16372 1.17435 0.81412 0.71722 0.82998 0.80700 0.92695 0.90589 0.10979 0.24824 0.22911 1.17440 0.81403 0.75296 0.55268 0.88435 0.88927 0.83634 0.10237 0.22733 0.17183 1.17440 0.81404 0.75292 0.55268 0.88704 0.87528 0.84783 0.13230 0.13204 0.23576 1.17439 0.81408 0.75545 0.52045 0.89497 0.86691 0.85152 0.05468 0.05552 0.19799 1.17439 0.81408 0.75542 0.52049 0.88635 0.89463 0.83241 0.01654 0.18225 0.10968 1.17454 0.81402 0.74864 0.66688 0.76538 0.89021 0.86501 0.03654 0.09754 0.15563 0.51284 0.29798 0.51190 0.26847 0.51332 0.27638 0.51322 0.27538 0.51454 0.26507 0.51152 0.28747 0.51278 0.27681 0.51271 0.27662 0.50145 0.22695 0.50887 0.26190 0.51327 0.26616 0.50268 0.19837 0.49580 0.19570 0.51516 0.24492 0.51517 0.24518 0.51255 0.23821 0.51254 0.23830 0.47313 0.14698 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 Br S S O O O N 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 0.003347 0.099597 0.970831 -0.558802 -0.495318 -0.502177 -0.279626 -0.380036 -0.373230 -0.368000 -0.568393 0.517080 -0.265882 -0.762637 -0.405571 -0.404275 -0.185959 -0.186262 -0.214393 0.189183 0.219624 0.210300 0.211407 0.220391 0.201016 0.210409 0.210661 0.271597 0.229233 0.220563 0.298958 0.308496 0.239924 0.239654 0.249240 0.249161 0.379892 0.00000 -8.96604978e-01 1.25467474e-01 5.35186408e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2789 0.3189 0.1360 2.3052 -207.0781 -131.1828 -140.6092 -11.3772 -5.4934 -6.4814 -47.4547 28.4405 19.0142 -11.3772 -5.4934 -6.4814 -220.8992 47.3934 33.1065 17.1179 -30.4892 -12.0554 -47.4015 27.2254 21.8592 15.4424 -32964.3583 -835.9334 -766.9512 -1152.9259 -211.0013 -389.5807 2.9104 -59.7837 25.2746 -4255.0629 -4900.1809 -278.2129 -215.3381 26.3773 -44.9133 0 -1556.7042832 9.789E-9 4.578E-5 -35.2814453,21.1448416,14.1366036,-8.458695,-4.084206,-4.8187629 C01 [X(C12H18Br1N1O3S2)] -0.896605 0.1254675 0.0535186 @ 0.000002895 0.000002221 -0.000004808 -0.000135114 0.000070184 0.000116105 0.000078968 0.000023261 0.000123349 -0.000012266 -0.000054892 -0.000060969 -0.000051468 -0.000004891 -0.000076782 -0.000029325 -0.000013695 -0.000027187 0.000046056 -0.000003897 0.000038596 0.000019858 0.000007696 0.000003861 -0.000018686 -0.000001634 -0.000011235 -0.000026023 0.000001968 -0.000001871 -0.000005848 0.000001104 0.000000735 -0.000005727 0.000006105 -0.000015588 -0.000077637 -0.000023370 0.000007123 0.000261383 -0.000068872 -0.000227987 0.000007728 -0.000019479 -0.000002467 -0.000010740 0.000011222 -0.000000484 -0.000006101 -0.000005671 0.000002883 0.000000429 -0.000000758 -0.000009710 0.000029519 0.000013380 0.000004530 0.000001139 -0.000003707 0.000002469 -0.000002766 -0.000005324 0.000000755 0.000002436 0.000005224 0.000000779 0.000001621 -0.000005366 -0.000004434 -0.000001407 0.000003204 -0.000008064 -0.000002714 0.000010908 0.000002593 0.000001387 -0.000004455 -0.000002892 -0.000000022 0.000000062 0.000001748 -0.000030485 0.000003993 -0.000003010 0.000023505 0.000014584 0.000003088 0.000022998 -0.000005145 -0.000009496 -0.000064677 0.000020227 0.000051630 -0.000015077 0.000007746 0.000046776 -0.000002596 -0.000000128 0.000000451 -0.000002289 0.000005279 -0.000003365 0.000003968 -0.000002251 -0.000000955 -0.000000116 0.000006445 -0.000005661 -0.000002807 0.000008720 0.000069493 350.16729999999984 AuxInfo=1/0/N:9,8,11,15,16,17,18,10,13,14,12,19,1,7,2;4,5,6,3/E:(4,5)(6,7);(2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,15.1;2.1,3.1,4.3/rA:37BrS1S3OO1O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s8;s7s8;s9;s11;s7;s2s13;s12;s12;s15;s16;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s7;s13;s13;s14;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000217430 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H18BrNO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.16729999999984 0 1 AuxInfo=1/0/N:9,8,11,15,16,17,18,10,13,14,12,19,1,7,2;4,5,6,3/E:(4,5)(6,7);(2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,15.1;2.1,3.1,4.3/rA:37BrS1S3OO1O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s8;s7s8;s9;s11;s7;s2s13;s12;s12;s15;s16;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s7;s13;s13;s14;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15288.inp" -scrdir="/scratch/" chk=000217430-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 000217430 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 79 32 32 16 16 16 14 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 78.9183361 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 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 (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| 0.000386 0.000077 0.117746 0.028368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.646639e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1474.2191947368 243 547 243 80 80 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 37 37 37 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 0 350.16729999999984 AuxInfo=1/0/N:9,8,11,15,16,17,18,10,13,14,12,19,1,7,2;4,5,6,3/E:(4,5)(6,7);(2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,15.1;2.1,3.1,4.3/rA:37BrS1S3OO1O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s8;s7s8;s9;s11;s7;s2s13;s12;s12;s15;s16;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s7;s13;s13;s14;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.645851 0.000000 15.665061 2.480682 0.000000 15.327332 3.275089 1.861435 0.000000 17.279809 3.518565 1.617508 2.804788 0.000000 14.921759 3.333554 1.625266 2.824331 2.790692 0.000000 10.847837 4.135362 5.120173 5.497043 6.664335 4.486216 0.000000 8.549292 6.599961 7.521610 7.746737 9.079416 6.683905 2.490534 0.000000 7.025590 7.874282 8.845992 8.860548 10.435003 8.062350 3.867556 1.544212 0.000000 9.433608 5.329500 6.365180 6.432006 7.952451 5.761219 1.474640 1.541192 2.564671 0.000000 6.320628 9.164582 10.051309 10.190290 11.611512 9.117500 5.067273 2.576751 1.554569 3.952673 0.000000 4.800310 10.418736 11.353532 11.341159 12.938634 10.474713 6.383632 3.930587 2.555352 5.119998 1.521029 0.000000 11.893937 2.832056 4.036902 4.294565 5.580537 3.819457 1.468683 3.854973 5.078676 2.517667 6.406966 7.632424 0.000000 13.217791 1.870172 3.215960 4.101267 4.579437 3.106972 2.444140 4.900318 6.283353 3.810050 7.466295 8.797524 1.539567 0.000000 4.248482 11.025239 12.202799 12.214002 13.779453 11.430105 7.133317 4.761984 3.403018 5.858625 2.557226 1.418366 8.321191 9.461028 0.000000 4.248780 11.171705 11.889564 11.723422 13.486174 10.962062 7.144146 4.772083 3.395130 5.850369 2.558797 1.418402 8.343075 9.586877 2.432776 0.000000 2.927708 12.248858 13.436774 13.335730 15.027958 12.698698 8.416402 6.078833 4.636378 7.078933 3.863602 2.470414 9.541612 10.744899 1.413435 2.824638 0.000000 2.927827 12.382120 13.149933 12.883135 14.756656 12.274654 8.425581 6.086717 4.630367 7.071906 3.864510 2.470178 9.560797 10.856931 2.824127 1.413492 2.457793 0.000000 1.967001 12.864595 13.859016 13.629968 15.467654 13.068912 8.976271 6.625252 5.121719 7.595232 4.353713 2.833309 10.088806 11.368833 2.429955 2.430293 1.409535 1.409548 0.000000 8.906336 6.828252 7.398323 7.679371 8.932020 6.358625 2.738600 1.110965 2.179371 2.178516 2.794973 4.217874 4.146354 5.065094 5.264155 4.857828 6.569278 6.244932 6.966585 0.000000 8.899933 6.629891 7.748004 8.192042 9.241524 6.932606 2.708761 1.107504 2.187972 2.168337 2.825506 4.231299 4.089320 4.878144 4.844038 5.291883 6.228697 6.586465 6.965073 1.779786 0.000000 6.852067 8.063682 8.846605 8.651210 10.457702 8.072296 4.168900 2.187198 1.108607 2.795047 2.184100 2.788876 5.237062 6.571925 3.803900 3.166333 4.830210 4.340448 5.031973 2.546664 3.105064 0.000000 6.822752 7.925185 9.165285 9.138413 10.747211 8.549564 4.168282 2.184007 1.108510 2.810274 2.183311 2.772318 5.219338 6.451860 3.164496 3.768836 4.328900 4.792785 5.004624 3.097970 2.537135 1.775014 0.000000 9.314169 5.360427 6.763157 6.772666 8.319602 6.390458 2.099328 2.180447 2.810265 1.108285 4.260465 5.257740 2.741286 4.037896 5.750682 6.101469 6.910511 7.207876 7.546531 3.096274 2.517125 3.135868 2.600364 0.000000 9.289412 5.622171 6.381132 6.152986 7.997477 5.789312 2.158795 2.182810 2.783157 1.118157 4.229735 5.227449 2.840099 4.286216 6.088396 5.705262 7.194202 6.869463 7.519863 2.543714 3.093102 2.549851 3.124113 1.783869 0.000000 6.796753 9.317046 9.943785 10.117817 11.481964 8.868343 5.182933 2.800783 2.178064 4.227539 1.107676 2.168362 6.571819 7.565336 3.414782 2.714979 4.605155 4.107656 4.860163 2.560634 3.156536 2.522781 3.090225 4.780578 4.405040 0.000000 6.793821 9.180684 10.210967 10.524781 11.727839 9.285820 5.165219 2.782306 2.177458 4.226443 1.107615 2.167573 6.542951 7.442267 2.706541 3.418973 4.100762 4.606979 4.857586 3.090930 2.575396 3.090372 2.534188 4.439796 4.754656 1.778644 0.000000 11.134019 4.462787 4.995671 5.517726 6.507601 4.059779 1.028483 2.663551 4.136191 2.107674 5.138540 6.539188 2.102248 2.685767 7.424800 7.218880 8.738242 8.562074 9.225614 2.481004 2.902323 4.402082 4.663532 2.982976 2.603600 5.037528 5.247613 0.000000 12.110874 2.995071 3.634179 3.494456 5.234780 3.455267 2.176200 4.349867 5.454881 2.958017 6.828095 7.986362 1.114983 2.176229 8.779070 8.528725 9.939903 9.717100 10.349951 4.498990 4.808870 5.389200 5.679209 3.310734 2.849733 6.904968 7.121406 2.550292 0.000000 11.687299 3.009930 4.691225 4.770652 6.161032 4.757687 2.096252 4.103434 5.125208 2.671912 6.538433 7.643756 1.106795 2.180906 8.174841 8.416536 9.333959 9.548394 9.948729 4.647354 4.283867 5.311008 5.029536 2.429305 3.027900 6.877611 6.650723 2.987009 1.785109 0.000000 13.218702 2.439816 4.088407 5.137576 5.271893 3.962236 2.698365 4.913416 6.315608 4.020203 7.394225 8.749190 2.207653 1.105581 9.297678 9.671512 10.612331 10.944601 11.354223 5.174510 4.643751 6.779363 6.403571 4.114926 4.732089 7.564784 7.208788 2.999182 3.114648 2.563662 0.000000 13.565649 2.434388 2.824247 3.970934 4.170503 2.247390 2.740680 5.099465 6.560775 4.189749 7.629720 9.025595 2.190201 1.110572 9.810324 9.741599 11.124332 11.063081 11.679755 5.020824 5.117824 6.811092 6.900844 4.665295 4.588136 7.568218 7.628267 2.547372 2.523258 3.104711 1.793394 0.000000 5.095321 10.667370 12.008348 12.135998 13.553599 11.290285 6.896223 4.638706 3.484565 5.716927 2.764042 2.180069 8.071276 9.112119 1.096807 3.430681 2.167792 3.920876 3.420255 5.268866 4.488095 4.144015 3.059663 5.493523 6.131855 3.742840 2.505875 7.249612 8.652379 7.866035 8.832776 9.520180 0.000000 5.095328 10.936963 11.434445 11.239900 13.017123 10.429570 6.917110 4.658082 3.471685 5.702732 2.767328 2.180521 8.112425 9.344913 3.430928 1.096799 3.921371 2.167690 3.420407 4.519458 5.315658 3.040433 4.104785 6.132936 5.435278 2.520588 3.751696 6.869138 8.194052 8.309592 9.523427 9.394207 4.343779 0.000000 3.029392 12.813492 14.145690 14.066896 15.724288 13.473277 9.101793 6.838204 5.446975 7.784516 4.739944 3.460791 10.183363 11.354754 2.183899 3.918446 1.093819 3.447968 2.179748 7.418874 6.876817 5.727129 4.981503 7.494996 7.970817 5.554590 4.805476 9.490967 10.642223 9.889075 11.152001 11.801567 2.500826 5.015159 0.000000 3.029400 13.038276 13.660325 13.299446 15.262802 12.758846 9.116894 6.850707 5.437992 7.773261 4.741389 3.460594 10.215217 11.541911 3.917964 2.183851 3.447921 1.093848 2.179670 6.905443 7.443613 4.985056 5.683764 7.975357 7.446545 4.814881 5.558439 9.202500 10.271611 10.245051 11.706703 11.699312 5.014696 2.500481 4.350183 0.000000 16.087716 4.163384 2.359235 1.003745 2.799693 3.248831 6.400508 8.596741 9.697100 7.322883 10.998976 12.141144 5.258038 5.024783 13.062684 12.454339 14.170923 13.606237 14.407361 8.454916 9.075317 9.434426 10.022397 7.713247 6.983044 10.866420 11.368150 6.337831 4.422900 5.766377 6.049492 4.777980 13.025007 11.914514 14.930109 13.969492 0.000000 C12H18BrNO3S2 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 0 350.16729999999984 AuxInfo=1/0/N:9,8,11,15,16,17,18,10,13,14,12,19,1,7,2;4,5,6,3/E:(4,5)(6,7);(2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,15.1;2.1,3.1,4.3/rA:37BrS1S3OO1O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s8;s7s8;s9;s11;s7;s2s13;s12;s12;s15;s16;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s7;s13;s13;s14;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8978031 0.0354957 0.0353026 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= 12403 NPrTT= 60121 LenC2= 9070 LenP2D= 27566. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 9.44D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1555.95605113095 -1556.20265295119 -0.246601820241 -1556.01927127378 0.183381677408 -1554.09255562328 1.926715650498 -1555.90974307797 -1.817187454687 -1556.55207123558 -0.642328157614 -1555.48350218796 1.068569047620 -1556.50652936670 -1.023027178738 -1555.75296295096 0.753566415741 -1556.63480570918 -0.881842758221 -1556.70122483543 -0.066419126253 -1556.69347139911 0.007753436327 -1556.70270082779 -0.009229428681 -1556.70416921819 -0.001468390405 -1556.70422935036 -0.000060132163 -1556.70423602530 -0.000006674940 -1556.70423669207 -0.000000666772 -1556.70423692084 -0.000000228769 -1556.70423692659 -0.000000005756 -1556.70423692678 -0.000000000191 -1556.70423692681 -0.000000000030 -1556.70423692683 -0.000000000016 -1556.70423692687 -0.000000000036 -1556.70423693 23 1.541932893701e+03 -6.608103720448e+03 2.035247395083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=446919838. IVT= 199087 IEndB= 199087 NGot= 939524096 MDV= 499867529 LenX= 499867529 LenY= 499808039 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523479 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=446731980. 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.80D+04 1.65D+02. AX will form 114 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 9.84D+03 2.05D+01. 111 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 5.66D+01 1.23D+00. 111 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 4.57D-02 2.83D-02. 72 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 9.38D-06 2.95D-04. 11 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 7.48D-10 4.06D-06. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.27D-13 6.28D-08. 1 vectors produced by pass 7 Test12= 1.30D-14 1.00D-09 XBig12= 1.37D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 534 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.210 -23.849 186.376 -19.176 15.401 155.602 1864.547 -245.317 461.139 61.623 75.561 409.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2511.900S Wed Dec 6 14:38:24 2017 -88.31551 -88.12555 -18.81452 -18.80547 -18.80431 -14.01518 -9.96719 -9.94914 -9.94655 -9.94217 -9.93000 -9.92663 -9.92661 -9.92244 -9.92239 -9.91433 -9.91227 -9.91198 -7.90614 -7.72414 -5.92624 -5.92528 -5.92215 -5.74891 -5.74351 -5.73222 -1.01029 -0.92871 -0.91380 -0.85195 -0.80589 -0.76079 -0.74959 -0.73138 -0.69658 -0.69439 -0.66341 -0.64149 -0.61406 -0.57991 -0.56811 -0.56133 -0.54285 -0.53208 -0.48334 -0.46905 -0.46219 -0.45540 -0.44432 -0.43347 -0.42825 -0.42509 -0.42100 -0.41518 -0.39498 -0.38874 -0.38269 -0.37386 -0.37119 -0.36204 -0.34770 -0.34486 -0.33767 -0.33179 -0.32893 -0.31626 -0.31511 -0.30413 -0.29951 -0.29551 -0.28847 -0.27738 -0.27437 -0.27180 -0.26235 -0.25679 -0.24374 -0.23089 -0.21887 -0.19880 -0.18666 -0.10769 -0.05567 -0.05245 -0.04935 -0.04844 -0.02285 0.01592 0.04163 0.04171 0.04854 0.05175 0.05632 0.06822 0.07573 0.08153 0.08400 0.09452 0.09903 0.11331 0.12264 0.12640 0.12831 0.14089 0.14452 0.14830 0.15291 0.15696 0.16015 0.16887 0.16990 0.17385 0.18312 0.18950 0.20195 0.20366 0.20909 0.22119 0.23273 0.24016 0.26022 0.27363 0.27602 0.27863 0.28426 0.29071 0.29244 0.30157 0.30894 0.31584 0.32273 0.33158 0.33619 0.34450 0.35255 0.35560 0.35807 0.37983 0.38338 0.38529 0.39509 0.39915 0.40344 0.41257 0.41507 0.41910 0.42766 0.43085 0.44120 0.44532 0.46095 0.46414 0.46731 0.48460 0.48558 0.50066 0.50932 0.52121 0.53246 0.54196 0.56034 0.56853 0.58156 0.59064 0.60106 0.61145 0.61253 0.64539 0.65672 0.66674 0.67926 0.69684 0.70191 0.72043 0.74010 0.74566 0.74812 0.75710 0.77252 0.77709 0.79373 0.80837 0.83923 0.85660 0.88727 0.89661 0.90066 0.92337 0.93052 0.94602 0.96226 0.97787 0.98896 0.99580 1.00901 1.02961 1.04184 1.05889 1.07262 1.08933 1.11490 1.13073 1.13855 1.15310 1.15802 1.17807 1.19544 1.22310 1.26358 1.31407 1.32848 1.34831 1.39883 1.45550 1.51469 1.54163 4.97351 5.01711 5.02461 5.10130 5.12200 5.16568 7.08936 7.33007 7.44048 22.30475 22.47409 22.50558 22.53007 22.55281 22.58312 22.60239 22.62728 22.65736 22.66438 22.67655 22.76392 31.47433 41.32936 41.36068 41.42048 191.28026 191.55773 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 Br S S O O O N 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 0.003309 0.099660 0.970781 -0.558799 -0.495310 -0.502172 -0.279659 -0.380138 -0.373350 -0.367918 -0.568218 0.517085 -0.265864 -0.762596 -0.405571 -0.404175 -0.185976 -0.186355 -0.214367 0.189200 0.219653 0.210303 0.211437 0.220370 0.201001 0.210360 0.210607 0.271598 0.229211 0.220551 0.298940 0.308487 0.239937 0.239645 0.249247 0.249194 0.379895 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 Br S S O O O N C C C C C C C C C C C C 0.003309 0.099660 0.970781 -0.178904 -0.495310 -0.502172 -0.008062 0.028714 0.048390 0.053453 -0.147251 0.517085 0.183898 -0.155170 -0.165634 -0.164530 0.063270 0.062839 -0.214367 0.00000 8.91145459e-01 -1.32159687e-01 1.04454220e-01 4.68209614e+02 -2.38487372e+01 1.86376301e+02 -1.91757195e+01 1.54012305e+01 1.55601551e+02 -10.0378 -3.4553 0.0010 0.0021 0.0023 3.4955 8.2374 14.9501 17.2782 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.6803 13.9721 17.1256 20.4863 31.6870 38.6054 52.9628 86.7575 90.9051 112.8714 115.7394 123.0266 137.8937 149.5661 160.2069 189.8749 205.6747 213.5312 227.1787 244.6280 260.8661 289.5082 304.7336 310.6073 352.3100 356.2586 403.5095 405.8035 422.8325 457.6463 524.6238 525.0582 607.9141 622.5046 625.2197 698.1281 719.2025 741.6965 743.2949 788.7150 797.6236 826.8106 833.7666 837.5267 906.4687 930.8485 952.2211 970.2655 975.1788 995.4138 1011.8988 1021.3449 1049.9023 1058.1896 1059.7086 1060.9744 1073.0521 1089.4629 1115.3979 1130.3692 1155.4177 1185.6222 1186.1015 1214.9400 1233.8892 1241.1181 1265.6241 1280.9311 1284.2021 1289.8080 1298.5946 1305.2869 1334.3988 1351.4083 1372.1295 1380.6037 1391.2500 1421.5643 1455.7332 1467.5662 1469.5256 1472.6536 1479.2786 1486.3081 1492.0543 1580.7714 1597.1163 2875.0879 2914.6952 2956.2236 2960.8602 2972.2285 2982.8687 2998.5186 3012.3411 3024.4824 3032.7126 3053.5885 3056.3200 3125.2956 3127.9681 3166.8434 3169.9952 3453.7478 3454.7680 8.6216 4.2292 8.3799 5.7842 7.1394 4.8579 4.6800 2.8062 2.3865 4.6805 3.8655 3.7935 2.5038 3.1626 4.3790 1.8739 4.4077 3.3938 6.5687 4.7698 6.0753 8.7283 5.5518 5.5157 2.5586 5.6547 12.7980 2.8741 3.6257 3.7877 4.6464 5.7368 1.4541 3.4622 6.8787 4.9215 3.5600 1.0923 1.1881 1.1944 3.1111 15.6843 1.2553 1.7910 1.3079 8.8727 1.3868 1.3752 2.0455 5.0322 2.3572 4.1143 2.8330 1.6201 1.8105 1.6615 2.1589 2.9328 1.3026 1.1669 3.5072 1.4546 1.1215 2.4765 1.2524 1.3182 1.2861 1.1215 1.1168 1.1172 1.2494 1.3348 1.3380 1.4863 6.9693 1.4264 2.5747 1.0793 1.2382 1.2123 1.1298 1.8109 1.0961 1.0882 1.0912 7.1975 6.2466 1.0702 1.0693 1.0637 1.0631 1.0597 1.0601 1.0850 1.0986 1.0902 1.1021 1.1044 1.0978 1.0899 1.0898 1.0948 1.0958 1.0683 1.0726 0.0002 0.0005 0.0014 0.0014 0.0042 0.0043 0.0077 0.0124 0.0116 0.0351 0.0305 0.0338 0.0280 0.0417 0.0662 0.0398 0.1099 0.0912 0.1997 0.1682 0.2436 0.4310 0.3038 0.3135 0.1871 0.4229 1.2277 0.2789 0.3819 0.4674 0.7535 0.9318 0.3166 0.7905 1.5843 1.4132 1.0849 0.3540 0.3867 0.4378 1.1662 6.3172 0.5141 0.7402 0.6332 4.5296 0.7409 0.7628 1.1461 2.9378 1.4221 2.5286 1.8399 1.0689 1.1979 1.1020 1.4646 2.0510 0.9549 0.8785 2.7586 1.2047 0.9296 2.1538 1.1234 1.1963 1.2138 1.0842 1.0851 1.0951 1.2414 1.3399 1.4037 1.5993 7.7309 1.6018 2.9362 1.2850 1.5460 1.5384 1.4375 2.3139 1.4131 1.4164 1.4312 10.5966 9.3878 5.2124 5.3523 5.4769 5.4911 5.5155 5.5574 5.7479 5.8735 5.8757 5.9721 6.0673 6.0419 6.2719 6.2824 6.4688 6.4879 7.5081 7.5430 0.7977 0.0740 0.6991 0.2358 0.2381 0.8141 1.8993 0.4671 0.6594 11.7467 8.7387 2.8335 6.2792 6.7987 4.2812 70.8954 1.3725 37.8464 18.1890 5.3830 29.3911 9.8117 12.3563 21.2459 0.0765 12.9477 42.4035 0.0055 43.2109 20.9172 144.3567 78.3015 250.8468 14.7684 0.2227 1.7722 5.5596 2.7060 14.1494 3.0005 21.3218 94.5814 1.0001 46.1623 8.8129 75.3536 0.0236 0.0680 2.3010 58.5388 7.4299 0.1189 5.9403 8.6744 81.3330 6.1821 0.6765 0.7404 28.0922 18.0899 14.0542 77.8806 3.7598 2.5092 34.2863 5.3638 19.1092 6.1565 2.6778 13.6383 0.3897 18.9077 9.8088 1.0212 0.0130 92.9293 5.6559 14.9962 40.6848 19.4040 1.1041 79.9682 1.7449 4.0420 23.5960 0.1160 4.0648 86.8093 33.8104 3.6575 13.4322 4.6124 64.8511 33.9373 2.1596 22.1969 4.4814 81.7084 8.5358 11.5872 15.3216 10.3672 0.3839 97.5213 17.6962 35 16 16 8 8 8 7 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 -0.06 0.11 0.01 -0.06 -0.06 0.07 0.11 0.12 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