Gaussian 09 GINC-KIMIK2028 CBGUSER 000239750 EM64L-G09RevD.01 4-Feb-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 268.1827999999999 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,6,7,8,9,12,13,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:41OOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2;s3;s4s10;s5s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11338.inp" -scrdir="/scratch/" chk=000239750.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 000239750 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 6 7 8 10 9 11 12 38 39 13 40 41 8 22 23 9 24 25 26 27 28 29 12 14 13 15 16 17 18 30 19 31 20 32 21 33 20 34 21 35 36 37 1.4499 1.4499 1.455 1.3978 1.455 1.3977 1.406 1.0205 1.0118 1.4059 1.0205 1.0118 1.5286 1.1075 1.1018 1.5286 1.1075 1.1018 1.1023 1.1059 1.1023 1.1059 1.4215 1.3956 1.4215 1.3956 1.4126 1.4126 1.397 1.0886 1.397 1.0886 1.394 1.0881 1.394 1.0881 1.3999 1.0868 1.3999 1.0868 1.0902 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 8 9 12 12 38 13 13 40 1 1 1 8 8 22 1 1 1 9 9 24 2 2 2 6 6 26 3 3 3 7 7 28 2 2 12 3 3 13 4 4 10 5 5 11 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 10 11 38 39 39 40 41 41 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 12 14 14 13 15 15 10 16 16 11 17 17 18 30 30 19 31 31 20 32 32 21 33 33 20 34 34 21 35 35 18 36 36 19 37 37 115.1372 114.1708 114.1695 115.29 116.0047 112.5036 115.2923 116.007 112.5082 105.1331 107.1172 110.8041 111.3986 111.7705 110.4035 105.1308 107.1196 110.8007 111.3986 111.7716 110.4054 107.1354 111.7527 104.1358 112.0049 111.426 110.091 107.1327 111.7525 104.1382 112.0043 111.4275 110.0909 119.5487 118.555 121.7367 119.5439 118.56 121.7367 121.1666 120.9554 117.7463 121.1624 120.9594 117.7465 119.3531 119.4764 121.1677 119.3529 119.4773 121.167 120.2573 119.6204 120.1067 120.257 119.6218 120.1056 119.8306 119.9993 120.1697 119.8307 119.9988 120.1701 121.0617 119.373 119.5653 121.0618 119.3724 119.5657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 10 10 10 8 8 11 11 11 9 9 38 38 39 39 40 40 41 41 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 4 4 10 10 5 5 11 11 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 7 7 7 8 8 8 10 10 9 9 9 11 11 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 8 22 23 9 24 25 6 26 27 12 14 7 28 29 13 15 10 16 10 16 11 17 11 17 2 26 27 2 26 27 2 26 27 3 28 29 3 28 29 3 28 29 4 16 4 16 18 30 18 30 5 17 5 17 19 31 19 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 16 36 16 36 17 37 17 37 -153.2775 88.1177 -32.3627 -153.3106 88.0846 -32.3976 123.6815 0.6449 -118.1639 -94.9444 89.5666 123.6893 0.6555 -118.1544 -94.9619 89.546 20.8526 -163.4129 155.3994 -28.8661 20.8792 -163.3855 155.4385 -28.8262 -88.1621 34.7183 158.5389 27.5247 150.4051 -85.7742 151.5598 -85.5598 38.2609 -88.1583 34.7196 158.5407 27.53 150.4079 -85.7709 151.5685 -85.5536 38.2676 -0.8393 -176.7063 174.5015 -1.3656 175.9996 -3.4025 0.6141 -178.7879 -0.8411 -176.709 174.5032 -1.3647 176.0014 -3.4004 0.6129 -178.789 -174.5492 4.0145 1.327 179.8907 -174.5495 4.0148 1.3272 179.8915 0.1958 -179.5748 179.5875 -0.1832 0.1964 -179.5743 179.5878 -0.1829 -0.5709 179.3317 -179.1276 0.775 -0.5718 179.3316 -179.1291 0.7743 -0.2169 179.8807 179.5534 -0.349 -0.2164 179.8804 179.5539 -0.3493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12586 LenP2D= 40320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.33D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.00406 0.00578 0.00973 0.01041 0.01352 0.01520 0.01628 0.01772 0.01778 0.01858 0.01881 0.01919 0.01963 0.01999 0.02019 0.02043 0.02089 0.02107 0.02108 0.02114 0.02123 0.02134 0.02136 0.02138 0.02139 0.02238 0.02889 0.05183 0.05404 0.05694 0.05720 0.05808 0.05934 0.06159 0.06396 0.07248 0.10986 0.11091 0.11152 0.11223 0.11657 0.13646 0.13948 0.14083 0.15590 0.15810 0.15959 0.15998 0.15998 0.15999 0.16000 0.16000 0.16006 0.16016 0.16081 0.16552 0.18250 0.21900 0.22000 0.22140 0.22187 0.22598 0.22614 0.23471 0.24025 0.24497 0.24506 0.24981 0.25514 0.26007 0.27044 0.29503 0.30878 0.31597 0.32735 0.32863 0.33023 0.33056 0.33317 0.33430 0.33481 0.33622 0.34769 0.34787 0.34869 0.34970 0.35015 0.35037 0.35183 0.35198 0.35676 0.36249 0.38092 0.38217 0.38461 0.41108 0.41243 0.41911 0.42600 0.42815 0.44076 0.44259 0.44867 0.44911 0.44952 0.45216 0.45277 0.45579 0.45683 0.45740 0.46053 0.46089 0.46506 0.49289 0.53500 0.68748 RFO step: Lambda=-2.07390439D-07. 1 2 3 0.00267489 0.00000208 0.00000000 0.00000119 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.78988 2.78990 2.80110 2.69735 2.80107 2.69731 2.62917 1.93636 1.92005 2.62918 1.93633 1.92004 2.87509 2.09605 2.09805 2.87504 2.09605 2.09805 2.09270 2.09474 2.09270 2.09474 2.70590 2.65501 2.70585 2.65501 2.69218 2.69218 2.67528 2.07032 2.67527 2.07032 2.66640 2.07367 2.66641 2.07367 2.67424 2.06839 2.67426 2.06839 2.07139 2.07138 1.96414 2.01649 2.01640 2.10508 2.10306 2.06738 2.10503 2.10310 2.06740 1.89502 1.91746 1.90727 1.90333 1.93413 1.90660 1.89495 1.91745 1.90732 1.90335 1.93412 1.90662 1.87383 1.93463 1.90384 1.93545 1.91719 1.89868 1.87374 1.93456 1.90394 1.93536 1.91732 1.89870 2.06419 2.09657 2.12038 2.06405 2.09668 2.12041 2.09030 2.14018 2.05270 2.09022 2.14024 2.05271 2.09830 2.06808 2.11672 2.09827 2.06809 2.11674 2.10732 2.08060 2.09517 2.10730 2.08061 2.09519 2.07776 2.09946 2.10596 2.07776 2.09945 2.10596 2.10977 2.08098 2.09241 2.10978 2.08097 2.09241 2.87090 0.79079 -1.30077 2.87102 0.79094 -1.30067 2.57901 0.46268 -1.62752 -1.38500 1.82431 2.57755 0.46142 -1.62883 -1.38453 1.82477 -0.08611 3.06052 -3.09290 0.05374 -0.08604 3.06068 -3.09291 0.05381 -1.31153 0.80429 2.90361 0.77743 2.89324 -1.29062 2.87678 -1.29059 0.80873 -1.31107 0.80456 2.90393 0.77785 2.89348 -1.29034 2.87723 -1.29033 0.80904 0.05508 -3.09130 3.12799 -0.01840 3.08362 -0.04420 0.01197 -3.11584 0.05524 -3.09122 3.12816 -0.01831 3.08355 -0.04422 0.01190 -3.11587 -3.13516 -0.00794 0.01137 3.13860 -3.13530 -0.00802 0.01132 3.13860 0.00189 -3.13699 3.12931 -0.00957 0.00190 -3.13696 3.12928 -0.00959 0.00197 3.13564 -3.12514 0.00853 0.00197 3.13567 -3.12519 0.00850 -0.00881 3.14076 3.13006 -0.00355 -0.00878 3.14075 3.13007 -0.00358 -0.00001 -0.00002 -0.00006 -0.00001 -0.00002 0.00005 0.00005 0.00000 0.00000 0.00002 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00005 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00006 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00008 0.00004 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00008 0.00004 0.00002 -0.00004 0.00007 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00010 0.00008 0.00002 0.00004 -0.00003 -0.00001 -0.00007 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00009 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00002 -0.00003 0.00006 0.00000 0.00009 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00014 -0.00008 -0.00001 -0.00005 0.00005 -0.00005 0.00000 0.00002 -0.00007 -0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00004 0.00004 0.00001 0.00000 -0.00002 0.00003 -0.00005 -0.00008 -0.00005 0.00003 -0.00006 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-0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00014 -0.00004 -0.00012 -0.00005 0.00003 -0.00004 -0.00065 -0.00025 -0.00037 -0.00133 -0.00100 -0.00020 0.00013 0.00002 -0.00146 -0.00113 0.00200 0.00146 -0.00152 -0.00206 0.00203 0.00145 -0.00152 -0.00210 0.00031 0.00014 0.00004 0.00026 0.00009 0.00000 0.00030 0.00014 0.00004 0.00011 0.00001 -0.00010 0.00009 -0.00002 -0.00013 0.00012 0.00001 -0.00010 0.00017 0.00068 -0.00017 0.00035 -0.00037 -0.00032 -0.00002 0.00003 0.00012 0.00067 -0.00021 0.00034 -0.00036 -0.00031 -0.00002 0.00003 0.00000 0.00005 -0.00053 -0.00048 0.00004 0.00008 -0.00052 -0.00048 -0.00013 -0.00004 -0.00018 -0.00010 -0.00012 -0.00005 -0.00018 -0.00010 0.00040 0.00020 0.00034 0.00015 0.00040 0.00020 0.00036 0.00016 -0.00006 0.00014 -0.00014 0.00005 -0.00007 0.00013 -0.00014 0.00006 -0.00003 -0.00004 -0.00023 0.00004 -0.00020 0.00008 0.00009 0.00004 0.00001 0.00007 0.00007 0.00002 0.00009 0.00001 0.00000 0.00013 0.00002 0.00000 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00005 0.00005 -0.00005 -0.00008 -0.00007 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00016 0.00001 0.00011 -0.00007 0.00025 0.00017 -0.00001 0.00020 0.00015 -0.00020 0.00006 0.00010 -0.00003 0.00011 -0.00003 -0.00013 0.00007 0.00005 -0.00004 0.00010 -0.00005 -0.00021 0.00003 0.00022 -0.00035 0.00033 0.00000 -0.00010 0.00010 0.00010 -0.00025 0.00019 -0.00002 -0.00022 0.00018 0.00003 -0.00006 0.00005 0.00000 -0.00018 0.00016 0.00002 -0.00010 0.00009 0.00001 -0.00004 0.00007 -0.00003 -0.00001 0.00006 -0.00005 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00005 0.00004 0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00057 0.00070 0.00064 0.00056 0.00064 0.00063 -0.00082 -0.00028 -0.00043 -0.00136 -0.00106 0.00046 0.00078 0.00068 -0.00189 -0.00160 0.00200 0.00156 -0.00108 -0.00152 0.00194 0.00137 -0.00112 -0.00169 0.00026 -0.00005 -0.00006 0.00020 -0.00011 -0.00013 0.00020 -0.00011 -0.00012 -0.00025 -0.00035 -0.00041 -0.00026 -0.00036 -0.00042 -0.00029 -0.00038 -0.00045 0.00030 0.00071 0.00000 0.00042 -0.00040 -0.00029 -0.00009 0.00002 0.00006 0.00060 -0.00023 0.00031 -0.00031 -0.00026 -0.00001 0.00004 -0.00013 -0.00005 -0.00056 -0.00048 0.00006 0.00007 -0.00049 -0.00049 -0.00012 -0.00003 -0.00023 -0.00014 -0.00012 -0.00007 -0.00017 -0.00012 0.00038 0.00022 0.00029 0.00014 0.00038 0.00018 0.00037 0.00018 -0.00003 0.00013 -0.00011 0.00005 -0.00006 0.00014 -0.00012 0.00008 2.78986 2.78986 2.80088 2.69739 2.80088 2.69739 2.62926 1.93640 1.92006 2.62925 1.93641 1.92006 2.87517 2.09606 2.09805 2.87517 2.09606 2.09805 2.09273 2.09472 2.09273 2.09472 2.70589 2.65496 2.70589 2.65496 2.69210 2.69211 2.67529 2.07034 2.67529 2.07034 2.66643 2.07367 2.66643 2.07367 2.67423 2.06839 2.67423 2.06839 2.07138 2.07138 1.96429 2.01651 2.01651 2.10501 2.10331 2.06755 2.10502 2.10330 2.06755 1.89482 1.91752 1.90737 1.90330 1.93424 1.90657 1.89483 1.91753 1.90736 1.90330 1.93422 1.90657 1.87362 1.93465 1.90406 1.93510 1.91752 1.89868 1.87363 1.93466 1.90405 1.93511 1.91750 1.89868 2.06397 2.09674 2.12040 2.06399 2.09673 2.12040 2.09012 2.14033 2.05273 2.09013 2.14033 2.05272 2.09826 2.06815 2.11669 2.09826 2.06814 2.11669 2.10730 2.08063 2.09517 2.10731 2.08062 2.09517 2.07778 2.09940 2.10600 2.07778 2.09940 2.10600 2.10976 2.08095 2.09244 2.10976 2.08095 2.09245 2.87147 0.79149 -1.30013 2.87158 0.79158 -1.30004 2.57819 0.46240 -1.62795 -1.38636 1.82325 2.57801 0.46219 -1.62815 -1.38642 1.82317 -0.08412 3.06208 -3.09398 0.05221 -0.08410 3.06205 -3.09404 0.05211 -1.31127 0.80424 2.90355 0.77762 2.89313 -1.29075 2.87698 -1.29070 0.80861 -1.31132 0.80421 2.90351 0.77759 2.89312 -1.29076 2.87694 -1.29071 0.80859 0.05538 -3.09059 3.12799 -0.01798 3.08322 -0.04449 0.01188 -3.11582 0.05530 -3.09062 3.12793 -0.01800 3.08324 -0.04448 0.01189 -3.11582 -3.13530 -0.00798 0.01081 3.13812 -3.13524 -0.00794 0.01082 3.13811 0.00177 -3.13702 3.12909 -0.00971 0.00178 -3.13703 3.12910 -0.00970 0.00235 3.13586 -3.12484 0.00867 0.00235 3.13585 -3.12482 0.00868 -0.00884 3.14089 3.12995 -0.00351 -0.00885 3.14089 3.12995 -0.00350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000023 0.008919 0.002674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.350352e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 6 7 8 10 9 11 12 38 39 13 40 41 8 22 23 9 24 25 26 27 28 29 12 14 13 15 16 17 18 30 19 31 20 32 21 33 20 34 21 35 36 37 1.4763 1.4764 1.4823 1.4274 1.4823 1.4274 1.3913 1.0247 1.016 1.3913 1.0247 1.016 1.5214 1.1092 1.1102 1.5214 1.1092 1.1102 1.1074 1.1085 1.1074 1.1085 1.4319 1.405 1.4319 1.405 1.4246 1.4246 1.4157 1.0956 1.4157 1.0956 1.411 1.0973 1.411 1.0973 1.4151 1.0945 1.4152 1.0945 1.0961 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 8 9 12 12 38 13 13 40 1 1 1 8 8 22 1 1 1 9 9 24 2 2 2 6 6 26 3 3 3 7 7 28 2 2 12 3 3 13 4 4 10 5 5 11 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 10 11 38 39 39 40 41 41 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 12 14 14 13 15 15 10 16 16 11 17 17 18 30 30 19 31 31 20 32 32 21 33 33 20 34 34 21 35 35 18 36 36 19 37 37 112.5367 115.5365 115.5312 120.6125 120.4963 118.4519 120.6094 120.4988 118.453 108.5767 109.8624 109.2787 109.0527 110.8173 109.2402 108.5728 109.862 109.2813 109.0537 110.8171 109.2411 107.3623 110.846 109.0819 110.893 109.8472 108.7866 107.3574 110.8421 109.088 110.8881 109.8542 108.7874 118.2696 120.1244 121.4886 118.2612 120.131 121.4904 119.7651 122.623 117.6113 119.7608 122.6269 117.6116 120.2236 118.4922 121.2793 120.2221 118.4926 121.2805 120.7405 119.2098 120.0446 120.7394 119.2102 120.0453 119.047 120.2899 120.6629 119.047 120.2899 120.6629 120.8809 119.2311 119.8864 120.8814 119.2306 119.8864 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 7 7 7 6 6 6 10 10 10 8 8 11 11 11 9 9 38 38 39 39 40 40 41 41 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 4 4 10 10 5 5 11 11 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 7 7 7 8 8 8 10 10 9 9 9 11 11 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 8 22 23 9 24 25 6 26 27 12 14 7 28 29 13 15 10 16 10 16 11 17 11 17 2 26 27 2 26 27 2 26 27 3 28 29 3 28 29 3 28 29 4 16 4 16 18 30 18 30 5 17 5 17 19 31 19 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 16 36 16 36 17 37 17 164.4905 45.3091 -74.5286 164.4974 45.3174 -74.5228 147.7663 26.5094 -93.2501 -79.3548 104.5253 147.6825 26.4372 -93.3249 -79.3279 104.5518 -4.9338 175.3552 -177.21 3.079 -4.9295 175.3643 -177.2109 3.083 -75.145 46.0823 166.3646 44.5433 165.7706 -73.9471 164.8271 -73.9456 46.3367 -75.1185 46.098 166.3828 44.5676 165.7841 -73.9311 164.8531 -73.9304 46.3544 3.156 -177.1186 179.2204 -1.0543 176.6782 -2.5323 0.6859 -178.5247 3.1653 -177.114 179.2302 -1.0491 176.6742 -2.5337 0.6818 -178.5261 -179.6317 -0.4547 0.6515 179.8285 -179.6395 -0.4593 0.6484 179.8285 0.1083 -179.7364 179.2965 -0.5483 0.1089 -179.7348 179.2943 -0.5494 0.1131 179.6591 -179.0571 0.4889 0.1129 179.6606 -179.0605 0.4872 -0.5047 179.9522 179.3394 -0.2037 -0.5033 179.952 179.3398 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 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AuxInfo=1/0/N:20,21,18,19,16,17,14,15,6,7,8,9,12,13,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:41OOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2;s3;s4s10;s5s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.978172 0.000000 2.977695 5.924702 0.000000 3.069541 2.799894 5.060207 0.000000 3.065690 5.056250 2.799595 3.337687 0.000000 1.476343 2.420301 4.151394 3.751002 4.188395 0.000000 1.476350 4.151738 2.420191 4.192527 3.748461 2.455600 0.000000 2.434229 1.482281 5.225543 3.226050 4.422625 1.521430 3.756892 0.000000 2.434153 5.225936 1.482265 4.427073 3.225087 3.756840 1.521403 4.866550 0.000000 3.944369 1.427378 6.700657 2.442144 5.269235 3.666351 5.213969 2.461448 6.040465 0.000000 3.942816 6.699281 1.427357 5.271311 2.442075 5.212515 3.665796 6.038618 2.461345 7.233487 0.000000 3.966141 2.454337 6.314210 1.391295 4.516291 4.192458 5.209304 3.207589 5.683059 1.431899 6.591464 0.000000 3.963253 6.311101 2.454190 4.516423 1.391304 5.206269 4.190882 5.679464 3.207087 6.589853 1.431872 5.783573 0.000000 5.267974 2.454446 8.073601 3.734572 6.571913 4.767981 6.526025 3.429583 7.426000 1.404968 8.610390 2.475052 7.918725 0.000000 5.266825 8.072481 2.454509 6.573658 3.734541 6.525071 4.768051 7.424402 3.429771 8.610412 1.404970 7.920134 2.475053 9.993320 0.000000 5.340048 3.742593 7.479344 2.470311 5.382131 5.590604 6.566305 4.501683 6.896324 2.443531 7.567084 1.424641 6.593030 2.826856 8.838757 0.000000 5.336939 7.475366 3.742484 5.380434 2.470363 6.562866 5.589093 6.891903 4.501291 7.564310 2.443511 6.591512 1.424639 8.836282 2.826875 7.163129 0.000000 6.363720 3.750643 9.006466 4.256428 7.190224 6.034742 7.646826 4.668821 8.382599 2.445520 9.370127 2.865556 8.521275 1.415696 10.726448 2.458307 9.263652 0.000000 6.361956 9.004335 3.750662 7.190462 4.256428 7.645125 6.034479 8.379988 4.668909 9.369041 2.445501 8.521406 2.865549 10.725448 1.415694 9.264928 2.458321 11.315527 0.000000 6.378593 4.236315 8.730865 3.751321 6.661520 6.363732 7.649675 5.089555 8.138583 2.810112 8.893150 2.464857 7.921422 2.439727 10.192164 1.410999 8.495887 1.415148 10.636350 0.000000 6.376009 8.727487 4.236261 6.660238 3.751350 7.646907 6.362791 8.134754 5.089398 8.890821 2.810083 7.920235 2.464844 10.190045 2.439732 8.496001 1.411002 10.635297 1.415156 9.848789 0.000000 2.126645 2.529019 4.730636 4.304257 5.119065 1.109183 2.607420 2.155641 4.084912 3.935063 5.913126 4.642649 6.058132 4.920071 7.159099 6.050595 7.441409 6.266010 8.356454 6.729750 8.464514 0.000000 2.120038 3.387350 4.096203 4.633386 4.389637 1.110240 2.827962 2.178990 4.053065 4.574083 5.202250 5.099024 5.295864 5.588080 6.451465 6.453658 6.649482 6.847248 7.595406 7.203487 7.667010 1.809564 0.000000 2.126645 4.730911 2.529076 5.123125 4.302016 2.607471 1.109181 4.085004 2.155630 5.914317 3.934891 6.060940 4.641454 7.159606 4.920670 7.444530 6.049536 8.357639 6.266332 8.466842 6.729348 2.709732 2.554479 0.000000 2.120078 4.096454 3.387311 4.393283 4.630657 2.827951 1.110242 4.053078 2.178965 5.203489 4.573675 5.298560 5.097456 6.452194 5.588440 6.652538 6.452159 7.596821 6.847278 7.669433 7.202703 2.554416 3.416027 1.809574 0.000000 2.591624 2.142845 5.032864 2.827223 3.702490 2.177800 4.050416 1.107409 4.876850 2.559841 5.615871 2.895333 5.036522 3.586660 7.015883 4.070184 6.134486 4.594445 7.832945 4.776062 7.439337 3.076308 2.625618 4.441381 4.546455 0.000000 3.389593 2.121372 6.063062 4.238640 5.334604 2.165331 4.600998 1.108487 5.806949 2.993450 6.924189 3.990912 6.584820 3.561312 8.293267 5.151003 7.781552 4.835713 9.262312 5.492533 9.023542 2.586248 2.434092 4.730360 4.876035 1.801596 0.000000 2.591553 5.033246 2.142783 3.706819 2.826547 4.050321 2.177716 4.876817 1.107410 5.617924 2.559344 5.040307 2.894653 7.017929 3.586117 6.139332 4.069420 7.836129 4.593758 7.443718 4.775285 4.441189 4.546443 3.076274 2.625421 4.761866 5.917155 0.000000 3.389629 6.063596 2.121438 5.339082 4.238138 4.601049 2.165400 5.807058 1.108491 6.926152 2.994015 6.588540 3.991136 8.294956 3.562401 7.786175 5.151544 9.265057 4.836880 9.027575 5.493459 4.730412 4.876059 2.586225 2.434279 5.917260 6.718870 1.801609 0.000000 5.606795 2.658331 8.521477 4.595704 7.262322 4.842634 6.801436 3.548715 7.869312 2.154705 9.195251 3.453565 8.610004 1.095566 10.587445 3.921997 9.614905 2.194320 11.409397 3.444032 10.955579 4.835667 5.585226 7.313812 6.668195 3.948634 3.387693 7.590424 8.702930 0.000000 5.606438 8.521354 2.658458 7.265009 4.595647 6.801440 4.843389 7.868717 3.549149 9.196161 2.154710 8.612253 3.453559 10.588239 1.095566 9.618062 3.922015 11.411096 2.194331 10.958344 3.444046 7.314339 6.668382 4.837000 5.586380 7.589320 8.702292 3.948260 3.388946 11.110187 0.000000 5.760872 4.630106 7.534533 2.718659 5.277656 6.240282 6.906134 5.285408 6.999578 3.441239 7.425203 2.181644 6.357733 3.924139 8.609403 1.097337 6.734204 3.450071 8.885587 2.178416 8.021110 6.766464 7.078190 7.837740 7.044424 4.731350 6.023889 6.129280 7.862654 5.019241 9.451918 0.000000 5.757270 7.529503 4.629969 5.274391 2.718745 6.901942 6.238372 6.994183 5.284885 7.421253 3.441219 6.354846 2.181646 8.605859 3.924159 6.732923 1.097337 8.883253 3.450090 8.019879 2.178426 7.833797 7.040678 6.764977 7.076169 6.123448 7.856988 4.730578 6.024266 9.447790 5.019260 6.213543 0.000000 7.369051 4.634083 10.061325 5.350881 8.248033 6.925972 8.647321 5.527629 9.439450 3.437626 10.445411 3.960068 9.588833 2.182962 11.807257 3.451059 10.314150 1.094545 12.393071 2.186447 11.693452 7.096815 7.696357 9.318944 8.564117 5.508448 5.532065 8.915212 10.313423 2.536618 12.489200 4.354764 9.900449 0.000000 7.367541 10.059435 4.634136 8.248292 5.350881 8.645942 6.926022 9.437073 5.527844 10.444451 3.437613 9.588992 3.960061 11.806360 2.182961 10.315361 3.451071 12.393103 1.094544 11.694465 2.186454 9.318175 8.563023 7.097508 7.696791 8.912162 10.310923 5.507793 5.533413 12.487646 2.536636 9.902632 4.354782 13.472564 0.000000 7.398347 5.332289 9.625911 4.634924 7.421062 7.437552 8.658906 6.158060 9.058549 3.906226 9.681045 3.451033 8.630451 3.435530 10.938801 2.168633 9.066388 2.179450 11.277523 1.096130 10.400294 7.822357 8.260541 9.499806 8.685923 5.781119 6.536888 8.302101 9.938991 4.357629 11.752138 2.495706 8.491769 2.519551 12.316744 0.000000 7.395574 9.622024 5.332234 7.418883 4.634968 8.655848 7.436541 9.054246 6.157900 9.678068 3.906196 8.628451 3.451020 10.936060 3.435534 9.065627 2.168629 11.275787 2.179457 10.399512 1.096129 9.497211 8.683239 7.821913 8.259680 8.297182 9.934432 5.780314 6.537871 11.748831 4.357645 8.492031 2.495712 12.315086 2.519558 10.860639 0.000000 2.088100 2.444462 4.297608 1.024680 3.077591 2.885193 3.189494 2.704705 3.579628 2.650216 4.733721 2.106565 4.217598 4.049103 6.066015 3.393406 5.294461 4.843311 6.854835 4.568840 6.511278 3.411109 3.799007 4.118569 3.402478 2.514969 3.798618 3.010503 4.500281 4.728759 6.649505 3.736687 5.388023 5.920795 7.906431 5.524892 7.377078 0.000000 3.661100 3.813942 5.089031 1.016046 3.148945 4.571768 4.616084 4.168358 4.514722 3.367213 5.039404 2.098291 4.159468 4.565283 6.245025 2.695119 4.817593 4.866572 6.699013 4.094900 6.065365 5.162461 5.387504 5.592979 4.867080 3.650260 5.188793 3.623281 5.379773 5.498384 7.016380 2.515169 4.635139 5.948138 7.732446 4.808436 6.741864 1.753380 0.000000 2.084220 4.294710 2.444043 3.079937 1.024664 3.185665 2.882295 3.576259 2.703471 4.733051 2.650065 4.219229 2.106529 6.065458 4.048970 5.297602 3.393413 6.855769 4.843221 6.513790 4.568802 4.114653 3.399151 3.408439 3.795935 3.007863 4.496927 2.514383 3.797564 6.647820 4.728585 5.392566 3.736754 7.907216 5.920701 7.380331 5.524877 2.551119 3.192828 0.000000 3.656716 5.083496 3.813635 3.146488 1.016043 4.610936 4.568885 4.508758 4.167329 5.035581 3.367169 4.157366 2.098322 6.241783 4.565304 4.817740 2.695241 6.697408 4.866648 6.065310 4.095017 5.587867 4.862530 5.159841 5.384255 3.617227 5.373746 3.649548 5.188234 7.012325 5.498372 4.637066 2.515346 7.730957 5.948221 6.742916 4.808580 3.188213 2.869088 1.753375 0.000000 0.5816365 0.1406689 0.1188276 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= 241 242 243 244 244 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11817 LenP2D= 36966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.40D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -955.263150588420 -955.362425958998 -0.099275370578 -955.553877163298 -0.191451204300 -955.570404167182 -0.016527003884 -955.584763182270 -0.014359015088 -955.586295746049 -0.001532563779 -955.586316986265 -0.000021240216 -955.586323557743 -0.000006571478 -955.586648617777 -0.000325060034 -955.586648371586 0.000000246191 -955.586649365754 -0.000000994167 -955.586649560951 -0.000000195197 -955.586649582141 -0.000000021190 -955.586649582997 -0.000000000857 -955.586649583192 -0.000000000195 -955.586649583220 -0.000000000028 -955.586649583154 0.000000000066 -955.586649583 17 9.518466899075e+02 -5.723223828375e+03 2.068933765471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30292680e-04 1.40741719e+00 4.16101162e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000009835 -0.006716578 -0.000002550 -0.001334225 0.000662687 0.011409762 0.001331942 0.000669332 -0.011403198 0.008928058 0.002481023 -0.007954233 -0.008917377 0.002471448 0.007953665 0.004123010 -0.001480247 -0.008111782 -0.004117362 -0.001490327 0.008115019 0.013516320 0.021167484 0.004128362 -0.013510725 0.021166572 -0.004119019 0.003677679 -0.008170382 0.004792402 -0.003659289 -0.008170964 -0.004803852 -0.007526435 0.005245851 0.011933507 0.007517537 0.005268625 -0.011923352 0.001187505 0.000217751 -0.001694412 -0.001191507 0.000211837 0.001697022 -0.003903321 -0.001758326 0.002075085 0.003897621 -0.001764675 -0.002075390 0.009605211 -0.006844911 -0.007720058 -0.009607274 -0.006842295 0.007714617 -0.000440197 -0.011345957 -0.002737020 0.000446273 -0.011344641 0.002723936 0.007281946 0.004004691 -0.002733070 0.000181283 0.004161850 -0.003087705 -0.007279525 0.004001979 0.002734506 -0.000186736 0.004164307 0.003090917 -0.002212856 0.001586588 -0.001092880 -0.003614432 0.004331294 -0.005222054 0.002212135 0.001587433 0.001095543 0.003610748 0.004329787 0.005225198 0.003171708 0.003257772 -0.000694495 -0.003172871 0.003257611 0.000696341 -0.003882594 -0.002027742 0.003175908 0.003885374 -0.002025620 -0.003177391 0.004098655 -0.002854057 -0.002800739 -0.004098444 -0.002856339 0.002798681 -0.000136422 -0.004018027 -0.000210687 0.000136296 -0.004018187 0.000208361 0.000544956 0.002450806 0.000267316 -0.007152310 -0.007710110 0.003226069 -0.000549111 0.002448097 -0.000265197 0.007148590 -0.007705444 -0.003233133 0.021167484 0.005879846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.616392729179 -955.616423752327 -0.000031023148 -955.616423126609 0.000000625718 -955.616423971832 -0.000000845223 -955.616423987677 -0.000000015845 -955.616423992753 -0.000000005075 -955.616423993076 -0.000000000324 -955.616423993144 -0.000000000068 -955.616423993067 0.000000000077 -955.616423993 9 9.508407565460e+02 -5.474885388503e+03 1.945556456474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791511 -18.774811 -18.774786 -13.994076 -13.993966 -9.964125 -9.964111 -9.960151 -9.960128 -9.943550 -9.943494 -9.942836 -9.942793 -9.896071 -9.896066 -9.896038 -9.896031 -9.893988 -9.893947 -9.888745 -9.888710 -0.961776 -0.948969 -0.941341 -0.828919 -0.827054 -0.752779 -0.751577 -0.723392 -0.688812 -0.660116 -0.656636 -0.646497 -0.640365 -0.577182 -0.563447 -0.549755 -0.548694 -0.533556 -0.528429 -0.484259 -0.478568 -0.474385 -0.464387 -0.461438 -0.450344 -0.443738 -0.419795 -0.419076 -0.406654 -0.401190 -0.394581 -0.387152 -0.380798 -0.379592 -0.376743 -0.373868 -0.365862 -0.363984 -0.341923 -0.330682 -0.319689 -0.317177 -0.309006 -0.308951 -0.302312 -0.287996 -0.286006 -0.264194 -0.262129 -0.235431 -0.226205 -0.223718 -0.207482 -0.207002 -0.166009 -0.161157 -0.025880 -0.025795 -0.010699 -0.009144 0.027250 0.047429 0.053710 0.064919 0.071310 0.085188 0.095647 0.097423 0.105524 0.114621 0.118771 0.118932 0.123517 0.136441 0.137834 0.143579 0.144071 0.149021 0.149214 0.153123 0.157118 0.162636 0.166404 0.176232 0.176621 0.184538 0.188089 0.189047 0.202208 0.209262 0.213407 0.221345 0.234457 0.239237 0.240054 0.251527 0.256257 0.268912 0.275047 0.282867 0.288885 0.291977 0.296597 0.296638 0.309327 0.310637 0.314314 0.318256 0.330120 0.344956 0.345631 0.349755 0.360701 0.364596 0.369616 0.374295 0.374532 0.380326 0.385203 0.387394 0.391697 0.394085 0.398405 0.401053 0.405443 0.411605 0.416966 0.418237 0.422593 0.425532 0.430099 0.434349 0.447839 0.451591 0.469749 0.475513 0.478185 0.488717 0.501669 0.518904 0.520390 0.532677 0.533146 0.578598 0.585360 0.620770 0.623982 0.624459 0.629348 0.639384 0.647041 0.651356 0.654420 0.688693 0.704583 0.706525 0.713701 0.772191 0.790138 0.819895 0.822567 0.838403 0.866643 0.870043 0.884890 0.887773 0.904544 0.904744 0.916775 0.920120 0.934506 0.939894 0.955708 0.963782 0.974579 0.985093 0.994195 0.994546 1.017231 1.020204 1.052357 1.075506 1.079150 1.089202 1.098800 1.099857 1.115159 1.130540 1.130643 1.139989 1.149524 1.174806 1.191106 1.196913 1.260529 1.263765 1.294168 1.303999 1.341937 1.355971 1.384684 1.439197 1.454336 1.481216 1.497039 1.758109 1.762684 1.791579 22.288703 22.295818 22.464033 22.498266 22.547950 22.551270 22.576428 22.593634 22.594589 22.612597 22.652131 22.654939 22.673638 22.675635 22.780232 22.781988 31.532234 31.534906 41.508200 41.565253 41.567861 29.118354 29.117391 29.117390 22.046299 22.046293 15.958197 15.958868 15.958156 15.958292 15.956720 15.956722 15.955926 15.955921 15.954808 15.956571 15.954764 15.956616 15.955415 15.955416 15.956466 15.956467 2.404809 2.472261 2.569319 1.883966 1.896100 1.574108 1.573698 1.598573 1.690305 1.685818 1.675676 1.761414 1.765801 1.710315 1.547420 1.435624 1.444649 1.566925 1.585311 1.305042 1.343976 1.315645 1.318590 1.331176 1.533995 1.478392 1.418173 1.367321 1.338566 1.257497 1.463023 1.467937 1.395008 1.367651 1.255737 1.261332 1.303240 1.536137 1.338049 1.226963 1.446020 1.402891 1.477327 1.441974 1.852489 1.808718 1.857860 1.236781 1.225719 2.139356 2.187363 2.178954 1.419274 1.472516 1.501713 1.554828 1.461697 1.466109 1.556223 1.574247 1.986871 2.012223 1.693868 1.637666 1.487970 1.502314 1.307307 1.315837 1.583458 1.375267 1.502274 1.692595 1.581154 1.292289 1.277394 1.312243 1.096770 1.340593 1.192214 1.318758 1.331604 1.543044 1.367509 1.409312 1.665663 1.800160 1.796957 1.451749 1.623792 1.664106 1.724366 1.719235 1.087008 1.036909 1.253291 1.307025 1.234365 1.291829 1.614506 1.459048 1.337575 1.504472 1.386345 1.417989 1.634216 1.551736 1.489299 2.442099 1.866077 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57.394026 57.395694 57.396019 57.381268 57.381358 80.069786 80.069952 105.846401 105.841676 105.840622 9.508407565460D+02 PT7455.400S Sun Feb 4 09:43:23 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 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.324035 -0.297082 -0.297079 -0.642410 -0.642417 -0.269138 -0.269131 -0.308516 -0.308515 0.197584 0.197584 0.241927 0.241919 -0.356388 -0.356387 -0.353758 -0.353753 -0.246701 -0.246706 -0.241311 -0.241299 0.239848 0.198411 0.239835 0.198409 0.216230 0.219521 0.216240 0.219516 0.242715 0.242707 0.246284 0.246279 0.227296 0.227294 0.227804 0.227802 0.326924 0.292784 0.326933 0.292779 0.00000 -9.96413 -9.96411 -9.96015 -9.96013 -9.94355 -9.94349 -9.94284 -9.94279 -9.89607 -9.89607 -9.89604 -9.89603 -9.89399 -9.89395 -9.88874 -9.88871 -0.96178 -0.94897 -0.94134 -0.82892 -0.82705 -0.75278 -0.75158 -0.72339 -0.68881 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0.26445 0.51656 0.26446 0.47596 0.15610 0.49638 0.20954 0.47592 0.15597 0.49639 0.20958 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.331486 -0.314728 -0.314714 -0.714547 -0.714659 -0.236014 -0.235985 -0.317454 -0.317557 0.205958 0.205950 0.307419 0.307379 -0.342067 -0.342102 -0.387031 -0.387042 -0.251978 -0.251993 -0.213335 -0.213332 0.219071 0.209070 0.219051 0.209062 0.228694 0.214876 0.228741 0.214891 0.238139 0.238131 0.214991 0.214982 0.223749 0.223739 0.218995 0.218979 0.367939 0.294080 0.368107 0.294031 0.00000 1.75989503e-03 4.65021665e-01 7.87330822e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0045 1.1820 0.0020 1.1820 -137.4447 -106.8333 -125.4832 0.0004 -11.5880 0.0044 -14.1909 16.4204 -2.2295 0.0004 -11.5880 0.0044 0.0909 -18.1724 -0.0230 0.0509 -19.8668 -0.0290 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AuxInfo=1/0/N:20,21,18,19,16,17,14,15,6,7,8,9,12,13,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:41OOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2;s3;s4s10;s5s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000239750 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,6,7,8,9,12,13,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:41OOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2;s3;s4s10;s5s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12363.inp" -scrdir="/scratch/" chk=000239750-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 000239750 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000106 0.000024 0.010480 0.004232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.465030e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1622.8717737514 250 584 250 77 77 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,6,7,8,9,12,13,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:41OOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2;s3;s4s10;s5s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.978172 0.000000 2.977695 5.924702 0.000000 3.069540 2.799894 5.060206 0.000000 3.065690 5.056250 2.799595 3.337687 0.000000 1.476342 2.420301 4.151393 3.751001 4.188395 0.000000 1.476350 4.151738 2.420191 4.192526 3.748461 2.455599 0.000000 2.434229 1.482281 5.225543 3.226050 4.422626 1.521430 3.756892 0.000000 2.434154 5.225937 1.482265 4.427073 3.225087 3.756840 1.521404 4.866551 0.000000 3.944369 1.427377 6.700656 2.442144 5.269236 3.666350 5.213968 2.461448 6.040465 0.000000 3.942816 6.699281 1.427357 5.271311 2.442075 5.212514 3.665796 6.038618 2.461344 7.233487 0.000000 3.966141 2.454337 6.314210 1.391295 4.516292 4.192458 5.209305 3.207589 5.683060 1.431899 6.591465 0.000000 3.963253 6.311101 2.454189 4.516424 1.391303 5.206268 4.190881 5.679465 3.207086 6.589853 1.431872 5.783573 0.000000 5.267974 2.454446 8.073602 3.734573 6.571914 4.767981 6.526026 3.429583 7.426001 1.404969 8.610390 2.475052 7.918726 0.000000 5.266825 8.072481 2.454509 6.573659 3.734541 6.525070 4.768051 7.424403 3.429771 8.610412 1.404970 7.920134 2.475053 9.993320 0.000000 5.340048 3.742592 7.479344 2.470311 5.382131 5.590603 6.566304 4.501682 6.896324 2.443531 7.567084 1.424641 6.593031 2.826855 8.838758 0.000000 5.336939 7.475365 3.742483 5.380434 2.470362 6.562865 5.589092 6.891904 4.501290 7.564310 2.443511 6.591512 1.424639 8.836282 2.826875 7.163129 0.000000 6.363720 3.750643 9.006466 4.256428 7.190225 6.034743 7.646826 4.668822 8.382599 2.445521 9.370128 2.865556 8.521275 1.415696 10.726449 2.458307 9.263652 0.000000 6.361956 9.004335 3.750662 7.190461 4.256427 7.645124 6.034479 8.379988 4.668909 9.369040 2.445501 8.521405 2.865548 10.725448 1.415695 9.264928 2.458321 11.315527 0.000000 6.378592 4.236314 8.730864 3.751321 6.661520 6.363731 7.649674 5.089554 8.138583 2.810112 8.893149 2.464856 7.921422 2.439726 10.192164 1.410999 8.495887 1.415148 10.636349 0.000000 6.376010 8.727487 4.236261 6.660239 3.751350 7.646906 6.362791 8.134754 5.089398 8.890821 2.810083 7.920235 2.464844 10.190046 2.439733 8.496001 1.411002 10.635298 1.415155 9.848789 0.000000 2.126645 2.529019 4.730636 4.304257 5.119065 1.109183 2.607420 2.155642 4.084913 3.935063 5.913125 4.642650 6.058132 4.920072 7.159099 6.050595 7.441408 6.266011 8.356454 6.729749 8.464514 0.000000 2.120039 3.387350 4.096203 4.633386 4.389637 1.110241 2.827962 2.178990 4.053066 4.574082 5.202250 5.099025 5.295865 5.588081 6.451466 6.453657 6.649482 6.847248 7.595406 7.203486 7.667010 1.809564 0.000000 2.126646 4.730912 2.529076 5.123125 4.302016 2.607471 1.109181 4.085005 2.155631 5.914317 3.934890 6.060941 4.641454 7.159607 4.920670 7.444530 6.049536 8.357640 6.266332 8.466842 6.729349 2.709733 2.554480 0.000000 2.120079 4.096454 3.387311 4.393282 4.630657 2.827950 1.110242 4.053078 2.178966 5.203489 4.573675 5.298560 5.097456 6.452195 5.588440 6.652538 6.452159 7.596822 6.847278 7.669433 7.202703 2.554416 3.416028 1.809574 0.000000 2.591624 2.142845 5.032864 2.827223 3.702491 2.177800 4.050416 1.107410 4.876850 2.559840 5.615871 2.895333 5.036522 3.586660 7.015884 4.070183 6.134485 4.594445 7.832945 4.776061 7.439337 3.076308 2.625619 4.441381 4.546456 0.000000 3.389593 2.121373 6.063062 4.238641 5.334604 2.165331 4.600998 1.108487 5.806950 2.993450 6.924189 3.990913 6.584820 3.561313 8.293267 5.151003 7.781552 4.835714 9.262312 5.492533 9.023542 2.586248 2.434091 4.730361 4.876035 1.801597 0.000000 2.591553 5.033246 2.142784 3.706818 2.826547 4.050320 2.177715 4.876817 1.107410 5.617924 2.559344 5.040307 2.894654 7.017930 3.586118 6.139331 4.069420 7.836129 4.593759 7.443717 4.775286 4.441188 4.546443 3.076274 2.625420 4.761865 5.917155 0.000000 3.389629 6.063597 2.121439 5.339082 4.238138 4.601049 2.165401 5.807059 1.108491 6.926152 2.994015 6.588540 3.991136 8.294957 3.562401 7.786175 5.151543 9.265058 4.836880 9.027574 5.493459 4.730412 4.876060 2.586226 2.434279 5.917260 6.718870 1.801609 0.000000 5.606795 2.658331 8.521477 4.595705 7.262323 4.842634 6.801436 3.548714 7.869312 2.154705 9.195251 3.453565 8.610004 1.095567 10.587445 3.921997 9.614905 2.194320 11.409397 3.444032 10.955580 4.835667 5.585226 7.313813 6.668195 3.948634 3.387693 7.590424 8.702930 0.000000 5.606437 8.521353 2.658457 7.265009 4.595646 6.801439 4.843389 7.868717 3.549148 9.196160 2.154709 8.612253 3.453558 10.588239 1.095565 9.618061 3.922014 11.411096 2.194332 10.958343 3.444046 7.314338 6.668382 4.836999 5.586379 7.589320 8.702292 3.948260 3.388946 11.110187 0.000000 5.760872 4.630106 7.534533 2.718660 5.277656 6.240282 6.906134 5.285408 6.999578 3.441239 7.425203 2.181643 6.357733 3.924139 8.609403 1.097337 6.734204 3.450071 8.885587 2.178416 8.021110 6.766464 7.078190 7.837740 7.044425 4.731350 6.023889 6.129280 7.862654 5.019241 9.451918 0.000000 5.757270 7.529503 4.629969 5.274390 2.718745 6.901941 6.238372 6.994184 5.284885 7.421253 3.441219 6.354846 2.181646 8.605859 3.924159 6.732922 1.097337 8.883253 3.450090 8.019878 2.178426 7.833797 7.040678 6.764977 7.076169 6.123447 7.856988 4.730578 6.024266 9.447790 5.019260 6.213543 0.000000 7.369051 4.634083 10.061325 5.350882 8.248034 6.925973 8.647321 5.527629 9.439451 3.437627 10.445412 3.960068 9.588834 2.182962 11.807258 3.451059 10.314150 1.094545 12.393072 2.186447 11.693453 7.096816 7.696357 9.318945 8.564118 5.508448 5.532066 8.915212 10.313423 2.536619 12.489200 4.354765 9.900449 0.000000 7.367541 10.059434 4.634136 8.248291 5.350880 8.645941 6.926021 9.437074 5.527843 10.444450 3.437612 9.588992 3.960060 11.806360 2.182960 10.315361 3.451071 12.393103 1.094544 11.694464 2.186453 9.318175 8.563023 7.097508 7.696791 8.912162 10.310923 5.507793 5.533413 12.487646 2.536636 9.902632 4.354782 13.472564 0.000000 7.398347 5.332289 9.625911 4.634924 7.421063 7.437551 8.658906 6.158060 9.058549 3.906226 9.681045 3.451033 8.630451 3.435529 10.938801 2.168633 9.066388 2.179449 11.277523 1.096130 10.400294 7.822357 8.260540 9.499806 8.685923 5.781118 6.536888 8.302100 9.938991 4.357629 11.752138 2.495706 8.491769 2.519550 12.316744 0.000000 7.395574 9.622024 5.332235 7.418883 4.634967 8.655848 7.436541 9.054246 6.157900 9.678068 3.906196 8.628451 3.451020 10.936061 3.435535 9.065627 2.168630 11.275787 2.179456 10.399511 1.096130 9.497211 8.683239 7.821913 8.259680 8.297182 9.934432 5.780314 6.537871 11.748831 4.357646 8.492031 2.495712 12.315087 2.519558 10.860639 0.000000 2.088100 2.444462 4.297608 1.024680 3.077592 2.885192 3.189494 2.704705 3.579629 2.650215 4.733721 2.106565 4.217598 4.049103 6.066015 3.393406 5.294461 4.843311 6.854835 4.568839 6.511279 3.411109 3.799007 4.118569 3.402478 2.514968 3.798618 3.010502 4.500282 4.728759 6.649505 3.736687 5.388022 5.920796 7.906431 5.524892 7.377078 0.000000 3.661100 3.813942 5.089032 1.016046 3.148946 4.571768 4.616084 4.168358 4.514723 3.367212 5.039404 2.098290 4.159468 4.565283 6.245025 2.695118 4.817593 4.866572 6.699013 4.094899 6.065365 5.162461 5.387504 5.592979 4.867081 3.650259 5.188793 3.623281 5.379774 5.498384 7.016380 2.515168 4.635139 5.948138 7.732446 4.808435 6.741864 1.753380 0.000000 2.084220 4.294710 2.444043 3.079937 1.024664 3.185665 2.882295 3.576260 2.703471 4.733051 2.650065 4.219229 2.106529 6.065458 4.048970 5.297602 3.393412 6.855769 4.843220 6.513790 4.568802 4.114653 3.399152 3.408439 3.795935 3.007863 4.496927 2.514383 3.797564 6.647820 4.728584 5.392566 3.736753 7.907217 5.920700 7.380331 5.524877 2.551119 3.192828 0.000000 3.656716 5.083496 3.813635 3.146488 1.016043 4.610936 4.568885 4.508758 4.167329 5.035581 3.367170 4.157367 2.098322 6.241783 4.565304 4.817740 2.695241 6.697409 4.866648 6.065310 4.095017 5.587868 4.862531 5.159842 5.384256 3.617227 5.373747 3.649548 5.188234 7.012326 5.498372 4.637066 2.515345 7.730958 5.948220 6.742917 4.808580 3.188213 2.869088 1.753375 0.000000 C16H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,6,7,8,9,12,13,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:41OOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2;s3;s4s10;s5s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5816366 0.1406689 0.1188276 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= 13861 NPrTT= 70626 LenC2= 11817 LenP2D= 36966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.40D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -955.307707169854 -955.399282932221 -0.091575762367 -955.579269901111 -0.179986968890 -955.597509378125 -0.018239477015 -955.614858305817 -0.017348927691 -955.616442647676 -0.001584341860 -955.616465431042 -0.000022783366 -955.616475956350 -0.000010525308 -955.616419133639 0.000056822711 -955.616418889969 0.000000243670 -955.616419562887 -0.000000672917 -955.616419635493 -0.000000072606 -955.616419648778 -0.000000013285 -955.616419648967 -0.000000000189 -955.616419649016 -0.000000000049 -955.616419649033 -0.000000000017 -955.616419649 16 9.508407822931e+02 -5.474885499898e+03 1.945556524204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129639. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 5.21D+02 1.26D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.12D+02 2.00D+00. 123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 4.80D-01 7.64D-02. 123 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.44D-04 1.06D-03. 75 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 3.52D-08 1.39D-05. 5 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 3.84D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.13D-15 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 574 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.911 0.021 212.075 -20.426 -0.006 116.625 480.070 0.040 401.209 -55.645 -0.025 191.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3647.100S Sun Feb 4 09:58:51 2018 -18.79151 -18.77481 -18.77479 -13.99407 -13.99396 -9.96413 -9.96411 -9.96015 -9.96013 -9.94355 -9.94349 -9.94283 -9.94279 -9.89607 -9.89607 -9.89604 -9.89603 -9.89399 -9.89395 -9.88874 -9.88871 -0.96178 -0.94897 -0.94134 -0.82892 -0.82705 -0.75278 -0.75158 -0.72339 -0.68881 -0.66012 -0.65664 -0.64650 -0.64036 -0.57718 -0.56345 -0.54975 -0.54869 -0.53356 -0.52843 -0.48426 -0.47857 -0.47438 -0.46439 -0.46144 -0.45034 -0.44374 -0.41980 -0.41908 -0.40665 -0.40119 -0.39458 -0.38715 -0.38080 -0.37959 -0.37674 -0.37387 -0.36586 -0.36398 -0.34192 -0.33068 -0.31969 -0.31718 -0.30901 -0.30895 -0.30231 -0.28800 -0.28601 -0.26419 -0.26213 -0.23543 -0.22620 -0.22372 -0.20748 -0.20700 -0.16601 -0.16116 -0.02588 -0.02579 -0.01070 -0.00914 0.02725 0.04743 0.05371 0.06492 0.07131 0.08519 0.09565 0.09742 0.10552 0.11462 0.11877 0.11893 0.12352 0.13644 0.13783 0.14358 0.14407 0.14902 0.14921 0.15312 0.15712 0.16264 0.16640 0.17623 0.17662 0.18454 0.18809 0.18905 0.20221 0.20926 0.21341 0.22135 0.23446 0.23924 0.24006 0.25153 0.25626 0.26891 0.27505 0.28287 0.28888 0.29197 0.29660 0.29664 0.30933 0.31064 0.31431 0.31826 0.33012 0.34496 0.34563 0.34975 0.36070 0.36460 0.36962 0.37430 0.37453 0.38033 0.38520 0.38740 0.39170 0.39408 0.39840 0.40105 0.40544 0.41161 0.41697 0.41824 0.42259 0.42553 0.43010 0.43435 0.44784 0.45159 0.46975 0.47551 0.47818 0.48872 0.50167 0.51891 0.52040 0.53268 0.53315 0.57860 0.58536 0.62077 0.62399 0.62446 0.62935 0.63938 0.64704 0.65136 0.65442 0.68870 0.70458 0.70653 0.71371 0.77219 0.79014 0.81990 0.82257 0.83840 0.86664 0.87004 0.88489 0.88777 0.90454 0.90474 0.91677 0.92012 0.93451 0.93989 0.95571 0.96378 0.97458 0.98509 0.99420 0.99455 1.01723 1.02020 1.05236 1.07551 1.07915 1.08920 1.09880 1.09986 1.11516 1.13054 1.13064 1.13999 1.14952 1.17481 1.19111 1.19691 1.26053 1.26377 1.29417 1.30400 1.34194 1.35597 1.38468 1.43920 1.45434 1.48122 1.49705 1.75811 1.76269 1.79158 22.28870 22.29582 22.46403 22.49827 22.54795 22.55127 22.57643 22.59363 22.59459 22.61260 22.65213 22.65494 22.67364 22.67564 22.78023 22.78199 31.53224 31.53491 41.50820 41.56525 41.56786 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.331475 -0.314728 -0.314715 -0.714555 -0.714666 -0.236029 -0.236000 -0.317451 -0.317555 0.205970 0.205964 0.307442 0.307401 -0.342081 -0.342118 -0.387039 -0.387049 -0.251984 -0.251998 -0.213330 -0.213328 0.219076 0.209069 0.219056 0.209062 0.228695 0.214876 0.228743 0.214891 0.238138 0.238131 0.214992 0.214983 0.223751 0.223740 0.218993 0.218977 0.367937 0.294079 0.368105 0.294030 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 O O O N N C C C C C C C C C C C C C C C C -0.331475 -0.314728 -0.314715 -0.052539 -0.052531 0.192116 0.192117 0.126121 0.126080 0.205970 0.205964 0.307442 0.307401 -0.103943 -0.103987 -0.172046 -0.172066 -0.028233 -0.028257 0.005663 0.005649 0.00000 1.66473141e-03 4.65034018e-01 5.77213558e-04 2.77910876e+02 2.08382949e-02 2.12075491e+02 -2.04257283e+01 -5.98782172e-03 1.16624993e+02 -6.9024 -0.0007 0.0003 0.0005 4.4541 4.9269 17.7990 25.4870 34.5039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2797 25.4848 34.5037 46.5469 59.5621 88.9984 98.0187 114.6425 117.5161 189.0078 200.5417 212.7040 230.4475 267.7355 274.8510 293.4161 300.1300 323.4790 333.6980 342.8400 417.2071 419.5358 458.9551 459.7265 469.0008 472.7263 485.4372 539.3955 542.7611 560.3988 561.7077 601.0955 604.2562 637.5844 712.3026 714.0785 717.3491 737.3892 738.3238 751.0264 751.2251 783.8088 816.8579 817.8004 838.4109 838.9559 883.0178 884.4894 905.5059 922.2437 922.5895 958.4400 958.4616 1002.5863 1007.8682 1011.8599 1015.9674 1031.9294 1037.9106 1039.1314 1048.2009 1103.9394 1108.1904 1121.3866 1122.4950 1165.4531 1166.2786 1167.3706 1172.8584 1201.6912 1202.3899 1245.3707 1247.2715 1266.8881 1267.3680 1323.9287 1325.6730 1339.3300 1358.7584 1362.9510 1390.0554 1390.4883 1404.2006 1448.4991 1449.4829 1452.7599 1463.8787 1464.6585 1466.8611 1499.8743 1501.4909 1580.6672 1581.0838 1615.6612 1617.3106 1642.0887 1656.0013 2955.5120 2960.8888 2977.0499 2977.9989 3019.6518 3023.0608 3043.1356 3043.5796 3115.2346 3115.3342 3135.2568 3135.2843 3145.6973 3145.7431 3167.7723 3167.8329 3443.5840 3456.0296 3656.1424 3658.3008 4.3425 5.2565 4.7160 5.0778 5.5893 5.4966 5.7762 3.2263 4.4383 3.4998 4.0099 4.4017 2.8353 2.5249 2.7102 4.2072 4.5823 1.6302 3.5211 2.0092 4.2094 3.5533 3.0619 2.7438 3.1307 1.1349 2.9394 4.2346 4.3675 4.5894 4.9175 4.5380 4.5088 1.1047 3.4948 4.0653 1.1192 2.7649 2.4848 1.5924 1.4431 2.3453 3.7789 3.8080 1.5597 1.5408 3.8527 4.0715 2.4365 1.3764 1.3876 1.2947 1.2948 2.4245 2.0046 1.9185 2.4841 2.6558 1.7864 1.7419 2.8817 2.3585 1.8491 1.5927 1.5514 1.4106 1.0675 1.4661 2.5468 1.2566 1.1961 1.1823 1.1752 1.5713 1.5539 2.0409 2.0270 1.2368 1.2995 1.3834 6.7776 6.7015 1.4943 2.3649 2.4329 1.0973 1.1281 1.1384 1.0827 3.5349 3.4422 6.4690 6.4913 3.3796 4.4773 1.2469 1.4178 1.0559 1.0560 1.0593 1.0592 1.1052 1.1068 1.1057 1.1056 1.0867 1.0867 1.0884 1.0884 1.0935 1.0935 1.1002 1.1002 1.0567 1.0546 1.0946 1.0956 0.0008 0.0020 0.0033 0.0065 0.0117 0.0257 0.0327 0.0250 0.0361 0.0737 0.0950 0.1173 0.0887 0.1066 0.1206 0.2134 0.2432 0.1005 0.2310 0.1391 0.4317 0.3685 0.3800 0.3417 0.4057 0.1494 0.4081 0.7259 0.7580 0.8492 0.9141 0.9661 0.9700 0.2646 1.0447 1.2213 0.3393 0.8858 0.7981 0.5292 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