Gaussian 09 GINC-KIMIK2022 CBGUSER 000061760 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.25049999999976 0 1 AuxInfo=1/0/N:18,15,23,14,11,16,12,21,13,19,10,22,17,9,20,8,7,6,5,3,4,2,1/CRV:8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1,23.3/rA:47S3O1OO1NN2N2NC3C3CCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s5s9;s9;s1;s5;s12;s10;s3s11;s13;s14;s4s5;s6s8s17;s7s17;s6s7;s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s21;s3;s8;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7987.inp" -scrdir="/scratch/" chk=000061760.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000061760 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 32 16 16 16 14 14 14 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 21 22 23 23 23 2 9 12 16 42 19 10 13 19 20 22 21 22 20 43 44 10 11 15 16 24 25 14 26 27 17 28 29 18 30 31 32 33 34 35 36 20 21 37 38 39 40 41 23 45 46 47 1.4913 1.817 1.8038 1.4209 0.9723 1.2265 1.3742 1.4554 1.3879 1.3492 1.3467 1.3492 1.3466 1.4168 1.0125 1.0136 1.3547 1.5183 1.5073 1.5262 1.0972 1.0969 1.5219 1.0952 1.0952 1.5013 1.0974 1.0945 1.5202 1.0968 1.0968 1.0949 1.0964 1.0935 1.0942 1.0943 1.3718 1.3724 1.0945 1.0947 1.0947 1.1039 1.0807 1.4912 1.0945 1.0944 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 9 16 10 10 13 20 21 20 20 43 1 1 10 5 5 9 9 9 9 16 16 24 1 1 1 14 14 26 5 5 5 17 17 28 12 12 12 18 18 30 10 10 10 32 32 33 3 3 3 11 11 35 13 13 20 14 14 14 37 37 38 4 4 5 6 6 8 7 7 17 6 6 7 22 22 22 45 45 46 1 1 1 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 9 12 12 42 13 19 19 22 22 43 44 44 10 11 11 9 15 15 16 24 25 24 25 25 14 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 11 35 36 35 36 36 20 21 21 37 38 39 38 39 39 5 40 40 8 17 17 17 41 41 7 23 23 45 46 47 46 47 47 104.6579 108.8266 95.8862 107.5302 118.118 121.0534 120.8286 114.9574 114.9546 118.2117 115.6141 116.243 118.6716 117.3467 123.92 123.2109 112.6076 124.1798 112.7238 110.6572 110.7507 109.6255 108.9624 103.7312 110.6607 108.8781 108.7094 110.3447 109.8227 108.3718 111.9775 108.9995 107.5751 108.0817 113.3062 106.7081 111.3147 110.1759 110.2913 109.1629 108.9739 106.8048 110.425 111.1429 113.1557 107.9371 108.6286 105.2991 110.0762 107.7288 108.1007 111.2388 111.7462 107.801 123.0616 120.2566 116.6818 110.2653 111.0079 111.0071 108.0651 108.0702 108.318 127.3863 120.6162 111.9968 118.0315 123.2363 118.7321 123.2229 112.8982 123.8746 126.9469 116.5245 116.5286 110.8924 110.7277 109.7171 108.0347 108.6773 108.7288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2 2 12 12 2 2 2 9 9 9 42 42 42 13 13 19 19 10 10 10 19 19 19 10 10 13 13 22 22 20 20 22 22 21 21 43 43 44 44 1 1 11 11 1 1 1 10 10 10 5 5 5 9 9 9 9 9 9 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 5 5 28 28 29 29 12 12 12 30 30 30 31 31 31 13 13 21 21 13 13 20 20 6 6 6 7 7 7 1 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 22 22 22 22 22 22 9 9 9 9 12 12 12 12 12 12 16 16 16 10 10 10 10 13 13 13 13 13 13 19 19 19 19 20 20 22 22 21 21 22 22 20 20 20 20 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 10 11 10 11 14 26 27 14 26 27 11 35 36 9 15 9 15 17 28 29 17 28 29 4 40 4 40 8 17 7 23 17 41 6 23 6 17 6 17 5 15 5 15 16 24 25 16 24 25 32 33 34 32 33 34 3 35 36 3 35 36 3 35 36 18 30 31 18 30 31 18 30 31 20 21 20 21 20 21 37 38 39 37 38 39 37 38 39 6 8 6 8 7 41 7 41 45 46 47 45 46 47 158.7577 -23.9851 -90.0012 87.256 -73.662 47.7797 165.6512 178.6449 -59.9133 57.9582 -60.1739 178.3755 62.1336 -89.989 89.5597 89.9953 -90.456 -90.0124 150.454 35.1128 90.0033 -29.5304 -144.8715 179.9988 0.3048 -0.0173 -179.7113 179.9895 0.0035 0.002 -179.9993 0.0029 -179.2717 -0.0051 179.9963 -142.487 37.4997 1.9686 -178.0448 176.5639 -2.9324 -0.5 -179.9964 90.3141 -32.8507 -147.3144 -92.586 144.2491 29.7854 -88.4522 31.3077 149.5426 91.0913 -149.1487 -30.9139 178.4369 -62.2303 58.3101 -57.8256 61.5072 -177.9524 55.0659 174.3987 -65.0608 179.1958 -59.5548 58.107 58.6236 179.8729 -62.4652 -60.7819 60.4674 178.1293 135.0155 -44.9985 -104.9134 75.0726 13.1179 -166.8961 179.9337 -60.3381 60.1996 58.0945 177.8227 -61.6396 -58.2098 61.5184 -177.9439 179.9812 -0.0047 -0.0053 -179.9912 -179.9851 -0.7899 0.0018 179.197 27.136 147.0541 -92.9251 -152.8652 -32.9471 87.0737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 240 282 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 15566 LenP2D= 47404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.23D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00107 0.00198 0.00244 0.00325 0.00403 0.00425 0.00483 0.00526 0.00757 0.00913 0.01014 0.01263 0.01349 0.01513 0.01700 0.01803 0.01879 0.02228 0.02302 0.02432 0.02558 0.02587 0.03077 0.03554 0.03720 0.03869 0.04538 0.04548 0.04856 0.04976 0.05302 0.05481 0.05527 0.05685 0.05920 0.06002 0.06476 0.06611 0.06953 0.07330 0.07388 0.07603 0.08204 0.08823 0.09013 0.09270 0.10426 0.11549 0.11870 0.12127 0.12729 0.13292 0.13760 0.14020 0.15493 0.15768 0.15856 0.15927 0.15958 0.15983 0.15988 0.16048 0.16080 0.16115 0.16292 0.16370 0.16616 0.17097 0.18462 0.20089 0.20609 0.21537 0.22026 0.22157 0.22710 0.23148 0.23414 0.23551 0.23948 0.24541 0.24752 0.25065 0.25500 0.25763 0.26306 0.27596 0.28781 0.29741 0.29881 0.30237 0.30445 0.31632 0.32052 0.32457 0.33301 0.33402 0.33555 0.33969 0.34018 0.34042 0.34052 0.34083 0.34108 0.34152 0.34239 0.34267 0.34284 0.34301 0.34321 0.34382 0.34397 0.34535 0.34670 0.35098 0.35302 0.35992 0.36046 0.40089 0.42561 0.43361 0.45505 0.45688 0.47098 0.47617 0.48586 0.49606 0.52550 0.53168 0.54142 0.54577 0.55465 0.56544 0.57064 0.91726 RFO step: Lambda=-6.54414018D-09. 1 2 3 0.00112191 0.00000273 0.00000000 0.00000265 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.16632 3.66754 3.70773 2.76442 1.87193 2.38496 2.75704 2.82676 2.63025 2.59786 2.57944 2.58281 2.59740 2.61234 1.92020 1.92517 2.57708 2.83852 2.86475 2.94904 2.09464 2.09102 2.89268 2.08759 2.08634 2.86873 2.08774 2.09067 2.92348 2.09235 2.09158 2.09065 2.08973 2.08563 2.08074 2.09877 2.70691 2.66816 2.08725 2.08969 2.09010 2.10227 2.07339 2.84887 2.07865 2.08867 2.08593 1.80658 1.78227 1.67922 1.90970 2.10733 2.10081 2.07142 2.05511 2.02287 2.13896 2.04605 2.09749 2.06649 1.95816 2.25318 2.06494 2.01243 2.20573 1.94985 1.91426 1.92684 1.85689 1.90505 1.90943 1.89469 1.81859 1.84615 1.95465 1.99344 1.94366 2.00249 1.83856 1.88836 1.90108 1.94330 1.88402 1.94441 1.92105 1.89101 1.91583 1.91839 1.87158 1.93520 1.91857 1.96663 1.86241 1.89291 1.88445 1.94642 1.83367 1.94329 1.90265 1.92184 1.91360 2.16205 2.10675 2.01392 1.92502 1.93935 1.95023 1.87926 1.88045 1.88698 2.17200 2.14824 1.96286 2.00997 2.12239 2.15082 2.16712 2.03040 2.08567 2.18474 2.05549 2.04293 1.92821 1.92039 1.92312 1.90742 1.92059 1.86300 2.95782 -0.08281 -1.50880 1.73376 -1.03301 1.05265 3.10364 -2.87066 -0.78501 1.26598 -1.23339 2.99107 0.92092 -1.42213 1.70608 1.81213 -1.34285 -1.35149 2.84116 0.82974 1.69896 -0.39157 -2.40299 3.07306 -0.08205 0.02225 -3.13286 -3.12388 0.01563 0.00117 -3.13188 0.01419 -3.12980 -0.01570 3.11741 3.10392 -0.03555 -0.07753 3.06618 -3.13229 0.02434 -0.11124 3.04538 1.53775 -0.51676 -2.62205 -1.48935 2.73933 0.63403 -1.19603 0.85904 2.96174 1.93093 -2.29719 -0.19449 3.08338 -1.18302 0.91695 -1.11116 0.90563 3.00559 0.94747 2.96426 -1.21896 3.01109 -1.14271 0.89873 1.01278 -3.14103 -1.09958 -1.21714 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0.00373 0.00393 0.00405 0.00359 0.00379 0.00391 -0.00004 0.00013 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00006 0.00007 -0.00002 0.00000 0.00002 0.00000 -0.00005 0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00029 -0.00024 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00011 0.00012 0.00012 -0.00006 -0.00007 -0.00004 -0.00005 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00027 -0.00004 -0.00001 0.00006 0.00029 0.00001 0.00001 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00007 0.00008 0.00005 0.00007 0.00007 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00006 0.00004 0.00005 0.00005 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00002 0.00003 -0.00001 -0.00004 0.00000 -0.00003 0.00481 0.00517 0.00513 0.00460 0.00496 0.00492 3.16630 3.66759 3.70775 2.76442 1.87193 2.38496 2.75703 2.82676 2.63026 2.59786 2.57944 2.58280 2.59740 2.61234 1.92020 1.92517 2.57707 2.83852 2.86475 2.94904 2.09465 2.09102 2.89268 2.08759 2.08634 2.86873 2.08774 2.09067 2.92348 2.09235 2.09158 2.09065 2.08973 2.08563 2.08074 2.09877 2.70691 2.66816 2.08725 2.08969 2.09010 2.10227 2.07339 2.84887 2.07865 2.08862 2.08599 1.80656 1.78227 1.67923 1.90970 2.10732 2.10081 2.07142 2.05511 2.02287 2.13897 2.04604 2.09748 2.06648 1.95814 2.25321 2.06494 2.01243 2.20572 1.94986 1.91424 1.92684 1.85688 1.90506 1.90943 1.89468 1.81860 1.84615 1.95465 1.99345 1.94365 2.00248 1.83856 1.88836 1.90108 1.94331 1.88402 1.94441 1.92105 1.89101 1.91583 1.91839 1.87158 1.93520 1.91857 1.96663 1.86240 1.89291 1.88445 1.94643 1.83367 1.94328 1.90265 1.92185 1.91360 2.16205 2.10675 2.01392 1.92501 1.93935 1.95023 1.87926 1.88045 1.88698 2.17200 2.14824 1.96286 2.00997 2.12239 2.15082 2.16712 2.03039 2.08567 2.18474 2.05550 2.04292 1.92819 1.92041 1.92311 1.90771 1.92035 1.86296 2.95781 -0.08282 -1.50881 1.73374 -1.03299 1.05268 3.10366 -2.87063 -0.78497 1.26601 -1.23327 2.99119 0.92104 -1.42220 1.70600 1.81209 -1.34289 -1.35145 2.84120 0.82978 1.69898 -0.39155 -2.40298 3.07304 -0.08206 0.02225 -3.13285 -3.12388 0.01563 0.00112 -3.13215 0.01415 -3.12981 -0.01563 3.11770 3.10393 -0.03555 -0.07750 3.06621 -3.13229 0.02434 -0.11124 3.04539 1.53781 -0.51668 -2.62198 -1.48930 2.73939 0.63410 -1.19600 0.85907 2.96177 1.93094 -2.29717 -0.19447 3.08340 -1.18300 0.91696 -1.11116 0.90562 3.00559 0.94748 2.96426 -1.21896 3.01108 -1.14272 0.89872 1.01276 -3.14104 -1.09960 -1.21716 0.91222 2.95366 1.60403 -1.57209 -2.62372 0.48334 -0.54807 2.55900 -3.13850 -1.05583 1.05347 1.01229 3.09496 -1.07892 -1.04221 1.04046 -3.13343 3.09230 -0.05155 -0.01644 3.12291 -3.10892 0.03510 0.00094 -3.13822 -0.09854 2.00947 -2.22416 3.05069 -1.12449 0.92506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.008318 0.001122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.930788e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 21 22 23 23 23 2 9 12 16 42 19 10 13 19 20 22 21 22 20 43 44 10 11 15 16 24 25 14 26 27 17 28 29 18 30 31 32 33 34 35 36 20 21 37 38 39 40 41 23 45 46 47 1.6755 1.9408 1.962 1.4629 0.9906 1.2621 1.459 1.4959 1.3919 1.3747 1.365 1.3668 1.3745 1.3824 1.0161 1.0188 1.3637 1.5021 1.516 1.5606 1.1084 1.1065 1.5307 1.1047 1.104 1.5181 1.1048 1.1063 1.547 1.1072 1.1068 1.1063 1.1058 1.1037 1.1011 1.1106 1.4324 1.4119 1.1045 1.1058 1.106 1.1125 1.0972 1.5076 1.1 1.1053 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 9 16 10 10 13 20 21 20 20 43 1 1 10 5 5 9 9 9 9 16 16 24 1 1 1 14 14 26 5 5 5 17 17 28 12 12 12 18 18 30 10 10 10 32 32 33 3 3 3 11 11 35 13 13 20 14 14 14 37 37 38 4 4 5 6 6 8 7 7 17 6 6 7 22 22 22 45 45 46 1 1 1 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 9 12 12 42 13 19 19 22 22 43 44 44 10 11 11 9 15 15 16 24 25 24 25 25 14 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 11 35 36 35 36 36 20 21 21 37 38 39 38 39 39 5 40 40 8 17 17 17 41 41 7 23 23 45 46 47 46 47 47 103.5092 102.1166 96.2124 109.4176 120.7409 120.3673 118.6838 117.7493 115.9019 122.5535 117.2298 120.1772 118.4011 112.1943 129.0977 118.3124 115.3037 126.3789 111.7184 109.6791 110.3997 106.392 109.1511 109.402 108.558 104.1974 105.7766 111.993 114.2157 111.3635 114.734 105.342 108.1953 108.9239 111.343 107.9462 111.4063 110.0681 108.3472 109.7691 109.9156 107.2337 110.8789 109.9258 112.6796 106.708 108.4558 107.9712 111.5217 105.0617 111.3422 109.0141 110.1136 109.6411 123.8761 120.7076 115.3893 110.2953 111.1164 111.7402 107.6735 107.7417 108.1162 124.4463 123.0852 112.4637 115.1631 121.6041 123.2327 124.1668 116.3332 119.4999 125.1766 117.7707 117.051 110.478 110.0302 110.1865 109.2874 110.0418 106.7421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2 2 12 12 2 2 2 9 9 9 42 42 42 13 13 19 19 10 10 10 19 19 19 10 10 13 13 22 22 20 20 22 22 21 21 43 43 44 44 1 1 11 11 1 1 1 10 10 10 5 5 5 9 9 9 9 9 9 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 5 5 28 28 29 29 12 12 12 30 30 30 31 31 31 13 13 21 21 13 13 20 20 6 6 6 7 7 1 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 22 22 22 22 22 9 9 9 9 12 12 12 12 12 12 16 16 16 10 10 10 10 13 13 13 13 13 13 19 19 19 19 20 20 22 22 21 21 22 22 20 20 20 20 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 10 11 10 11 14 26 27 14 26 27 11 35 36 9 15 9 15 17 28 29 17 28 29 4 40 4 40 8 17 7 23 17 41 6 23 6 17 6 17 5 15 5 15 16 24 25 16 24 25 32 33 34 32 33 34 3 35 36 3 35 36 3 35 36 18 30 31 18 30 31 18 30 31 20 21 20 21 20 21 37 38 39 37 38 39 37 38 39 6 8 6 8 7 41 7 41 45 46 47 45 46 169.4706 -4.7446 -86.4479 99.3369 -59.1869 60.3125 177.8254 -164.4769 -44.9775 72.5353 -70.6679 171.3759 52.7648 -81.4822 97.7509 103.8274 -76.9395 -77.4348 162.7864 47.5403 97.3434 -22.4353 -137.6814 176.0732 -4.7011 1.2748 -179.4995 -178.9849 0.8957 0.0669 -179.4434 0.8128 -179.3243 -0.8993 178.6142 177.8413 -2.0371 -4.4424 175.6792 -179.4668 1.3943 -6.3734 174.4877 88.1067 -29.608 -150.2326 -85.3334 156.9519 36.3274 -68.5275 49.2194 169.6953 110.6339 -131.6192 -11.1433 176.6648 -67.782 52.5371 -63.6646 51.8886 172.2077 54.2862 169.8394 -69.8415 172.5227 -65.4726 51.4935 58.0278 -179.9676 -63.0015 -69.7372 52.2674 169.2335 91.9017 -90.0772 -150.3307 27.6903 -31.4048 146.6163 -179.8222 -60.4941 60.36 58.0004 177.3286 -61.8174 -59.7141 59.614 -179.5319 177.1736 -2.9556 -0.943 178.9278 -178.1277 2.0135 0.0537 -179.8051 -5.9214 114.838 -127.7289 174.528 -64.7126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.25049999999976 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4.614529 3.882360 3.410075 5.196576 1.106322 5.556388 3.119122 5.963840 3.756855 2.925534 3.956065 4.347422 5.521799 5.248139 4.766200 4.241661 3.062763 4.395587 3.793808 5.236293 5.935505 0.000000 4.076383 5.581149 6.465565 3.995199 2.713226 5.086073 5.243671 4.502430 3.331935 2.159553 4.640473 4.860506 3.850780 6.137875 1.105840 5.089137 3.958634 7.192089 2.949320 4.312132 4.503007 5.459896 6.644178 5.469669 4.923748 5.268863 4.292782 4.574960 4.466402 6.065863 6.680417 1.774903 0.000000 2.676502 4.320464 6.357574 5.350731 3.464016 5.394089 6.264321 4.214811 2.759174 2.192365 4.250800 3.365407 4.477339 4.473064 1.103670 4.922463 4.659216 5.609380 4.157639 4.568974 5.566687 6.140364 7.285757 4.770777 4.803720 4.025337 2.843738 5.413413 4.691619 4.303235 5.047615 1.793074 1.787204 0.000000 3.292753 2.765512 2.046824 5.599315 4.414962 8.571497 9.022129 6.734287 2.838777 3.846515 2.183432 4.902426 5.425963 5.767292 4.954143 1.101078 6.731223 7.075993 4.650448 7.252916 7.781018 9.315324 10.769231 2.414604 3.086638 4.770740 5.524017 5.773150 5.152583 6.164222 5.356351 5.870183 5.332345 4.911041 0.000000 4.049245 4.150467 2.134490 3.876578 3.191012 7.768879 7.786657 6.277968 2.739738 3.174078 2.204738 5.509647 4.271790 6.695671 4.407599 1.110622 5.643784 7.917502 3.070284 6.461791 6.488732 8.295773 9.773748 3.082573 2.596956 5.307585 5.844229 4.399334 4.281683 7.096265 6.531539 5.295052 4.543242 4.740164 1.807745 0.000000 5.032787 5.128592 8.871917 10.600660 8.256327 8.178316 10.318738 6.243542 6.350367 7.067585 6.891259 3.500185 8.373736 2.190589 7.065620 8.063957 8.515770 1.104525 9.505983 7.588973 9.835653 9.518840 10.349441 6.208935 7.422836 3.817638 3.922328 9.382546 7.672451 2.515212 2.528201 6.947814 8.117168 6.462443 7.788152 8.779225 0.000000 4.572183 4.655839 7.781576 9.470465 7.157569 7.115374 9.197958 5.023513 5.414115 6.161688 5.760250 2.813825 7.061143 2.201996 6.444281 7.091805 7.273939 1.105815 8.474793 6.405163 8.635619 8.467704 9.407881 5.068224 6.098808 2.621936 3.322817 8.009391 6.242520 3.111143 2.540629 6.276752 7.545798 6.090596 7.026069 7.834881 1.784493 0.000000 4.675853 5.283427 8.683268 9.512407 7.175321 6.478047 8.690704 4.706273 5.650431 6.079995 6.411679 2.822333 7.159564 2.210022 5.933655 7.746798 7.069765 1.106034 8.476079 6.013932 8.326243 7.816061 8.588022 5.958964 6.791039 3.166463 2.775336 8.210856 6.551802 2.562141 3.118143 5.598089 6.991855 5.477891 7.660668 8.305397 1.785446 1.790741 0.000000 4.837184 5.776214 4.795809 2.088841 2.087629 6.388517 5.888853 5.651841 3.373367 2.566606 3.890815 6.048668 3.450064 7.431845 3.123152 3.704708 4.327192 8.578425 1.112472 5.329541 4.733845 6.576773 7.949366 4.967605 3.959840 6.082690 5.867430 3.588143 4.136348 7.616534 7.659229 3.898335 2.654633 3.846808 4.248001 2.755571 9.540251 8.674531 8.623444 0.000000 7.446285 8.594577 7.604184 2.952090 3.440703 3.857040 2.098161 4.629520 5.762280 4.655010 6.223171 7.527348 2.750102 9.032665 4.923524 6.879742 2.173258 9.551414 3.452959 3.412399 1.097191 3.308875 4.555340 7.147399 5.563782 7.258733 6.955229 2.453972 3.730518 9.415926 9.597923 4.580618 4.743399 6.022479 7.759249 6.287810 10.646976 9.423287 9.210039 4.426758 0.000000 5.445989 5.015338 0.990582 4.944701 4.500437 8.636712 8.674475 7.015240 4.110292 4.801171 2.770229 6.472731 4.925143 7.568032 6.263684 2.021074 6.440107 8.544205 4.569769 7.276356 7.321965 9.199964 10.706658 3.179729 2.574989 5.894075 6.997381 4.759586 4.576720 8.235434 7.231697 6.942968 6.575198 6.672992 2.878696 2.365897 9.384316 8.162869 9.057727 4.704232 7.072252 0.000000 4.024655 5.065345 6.189739 5.405034 3.260448 3.275705 4.839622 1.016127 3.121243 2.926180 3.807515 3.101809 2.748100 4.478367 3.404080 5.278334 2.735844 4.743010 4.642250 2.110734 4.115447 4.439087 5.731701 4.068060 3.560212 2.662379 2.666351 3.775365 2.219212 5.103463 5.112822 2.942234 4.341231 3.896280 5.808751 5.467813 5.847199 4.539995 4.500467 5.219419 4.886272 6.131180 0.000000 5.236683 6.390600 7.947687 6.672844 4.693639 2.457860 4.689535 1.018756 4.717441 4.353995 5.541465 3.888342 4.052543 4.939690 4.308235 7.010255 3.369921 4.769630 5.999766 2.058553 4.462076 3.818887 4.777634 5.713701 5.318239 3.679152 3.141080 5.026116 3.725542 5.427509 5.804583 3.468883 5.184814 4.689359 7.473588 7.168770 5.802842 4.667046 4.151351 6.583712 5.460009 7.887637 1.763832 0.000000 9.034173 10.459788 11.406414 7.969191 7.043241 2.537199 3.377772 4.715517 8.244877 7.270340 9.199897 8.063881 6.269007 9.086587 6.703268 10.423828 4.769680 8.898195 7.807104 3.909090 4.476516 2.154753 1.099976 9.704125 8.793572 8.056382 7.085071 6.814419 6.628679 9.269632 10.061318 5.631356 6.942505 7.334201 11.024372 10.185247 9.805654 8.959495 8.024158 8.495450 5.431764 11.133950 5.717133 4.475870 0.000000 9.884726 11.236112 11.527849 7.648091 7.188313 3.154639 2.792324 5.422395 8.782684 7.754871 9.551590 9.072377 6.227074 10.243961 7.418199 10.685686 4.751957 10.124570 7.772255 4.330353 4.053177 2.153093 1.105279 10.152871 8.972141 8.911286 8.178992 6.488467 6.688900 10.534890 11.136278 6.444646 7.535042 8.229764 11.423055 10.362289 11.097853 10.053254 9.346656 8.597729 4.796009 11.109674 6.346209 5.428520 1.798541 0.000000 9.442517 10.937128 11.489628 7.329851 6.884543 3.230521 2.711725 5.509262 8.474903 7.311291 9.453265 8.818871 6.260312 9.979633 6.673604 10.482531 4.769042 10.034247 7.343187 4.391393 4.013212 2.153980 1.103827 10.129378 9.034013 8.861386 7.833433 6.634025 6.890803 10.097243 10.913777 5.711202 6.623144 7.422092 11.120230 10.058251 10.986701 10.146592 9.228782 7.997794 4.729180 11.164519 6.417681 5.558795 1.805712 1.772844 0.000000 0.2874982 0.1484802 0.1078827 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= 271 273 273 275 275 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 15494 LenP2D= 47149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.41D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 275 275 275 275 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1426.51844369796 -1425.73528909967 0.783154598293 -1426.60175525826 -0.866466158587 -1426.89567213747 -0.293916879210 -1427.15013946392 -0.254467326457 -1427.16573235479 -0.015592890862 -1427.17201159612 -0.006279241332 -1427.17380113671 -0.001789540592 -1427.17396126128 -0.000160124568 -1427.17397740187 -0.000016140596 -1427.17397897975 -0.000001577878 -1427.17409299259 -0.000114012841 -1427.17409339028 -0.000000397691 -1427.17409325619 0.000000134098 -1427.17409355493 -0.000000298744 -1427.17409357051 -0.000000015582 -1427.17409357200 -0.000000001492 -1427.17409357227 -0.000000000269 -1427.17409357227 0.000000000004 -1427.17409357233 -0.000000000059 -1427.17409357 20 1.423450620865e+03 -7.727647247044e+03 2.686097922341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.16312515e-01 2.16940223e+00 -1.07029147e+00 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 16 8 8 8 7 7 7 7 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 1 1 1 1 -0.121198029 0.027590090 0.070777560 0.154041308 -0.042796080 -0.028449849 0.025214548 -0.009829804 -0.012943802 -0.033072247 -0.029097041 -0.024322733 -0.017256443 -0.044550944 -0.025896083 0.002491345 0.011319197 -0.005666740 -0.006536571 -0.007568690 0.008447278 -0.012473147 -0.001908758 0.010131156 -0.022358568 -0.021899540 -0.027690324 0.023137372 0.030533094 0.037366192 -0.003634397 0.014876025 0.007781768 -0.007653707 0.030432924 -0.026461686 -0.005259796 -0.004580148 -0.009713841 0.004567520 -0.000105930 0.003663073 0.002419253 0.003433952 0.009480035 -0.000302622 0.002632696 0.013338931 0.026048397 -0.023132488 -0.000776193 -0.000668330 0.003880503 -0.002025938 0.030098400 0.020405726 0.020547688 0.014688867 0.037645765 -0.040487289 -0.011519326 -0.019217921 0.020056504 -0.026647222 0.013582779 0.007766152 -0.009157437 0.001124113 -0.002965380 0.010107590 0.002152306 0.002038422 -0.009978730 -0.003205723 -0.001158753 0.002580987 -0.003846076 -0.006180760 -0.006351444 -0.001924461 0.001378068 0.000642799 -0.008608143 -0.002256392 0.001657702 0.006382331 -0.001268592 -0.001814923 0.000927244 0.007090779 0.006301956 -0.002936272 0.000900932 -0.005183657 0.007298677 0.000204333 -0.005258894 -0.002925661 -0.002077902 0.007158918 0.005842581 0.002057147 0.004792765 0.003034396 0.000099027 -0.010700802 -0.000718595 0.009644130 0.002574072 0.006118870 0.000568796 0.001821128 -0.000621059 -0.006944992 -0.007027658 0.002485532 -0.001412442 0.006550680 0.003014472 0.005241338 0.007862678 -0.008104646 -0.000028995 -0.009343667 -0.007320384 -0.012976625 0.004838964 -0.000757466 -0.003107885 -0.004000924 0.005465452 -0.002042849 0.000145463 0.005090947 -0.002676354 -0.001258546 -0.004056871 0.004258671 -0.001085622 0.004443031 0.006694417 0.154041308 0.022435566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1427.24166999023 -1427.24181496612 -0.000144975895 -1427.24192733486 -0.000112368731 -1427.24191720536 0.000010129495 -1427.24192833032 -0.000011124958 -1427.24192842887 -0.000000098556 -1427.24192855796 -0.000000129089 -1427.24192856711 -0.000000009145 -1427.24192856762 -0.000000000516 -1427.24192856769 -0.000000000065 -1427.24192856767 0.000000000021 -1427.24192857 11 1.421252769401e+03 -7.658072746801e+03 2.652770078316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.201545 -18.766807 -18.758267 -18.741764 -14.061629 -14.039778 -14.007265 -13.998117 -10.012449 -10.005435 -9.987534 -9.978675 -9.968384 -9.966469 -9.954615 -9.953647 -9.950540 -9.935811 -9.926980 -9.925081 -9.921658 -9.907587 -9.890736 -7.798289 -5.818716 -5.817032 -5.811169 -0.968042 -0.934196 -0.921459 -0.894549 -0.887424 -0.866840 -0.802111 -0.773400 -0.748074 -0.742672 -0.712748 -0.688596 -0.680078 -0.646091 -0.639128 -0.616392 -0.602678 -0.584705 -0.577630 -0.557687 -0.548125 -0.517067 -0.516072 -0.493456 -0.470881 -0.465396 -0.458536 -0.450107 -0.449516 -0.443068 -0.423022 -0.413445 -0.408396 -0.405144 -0.402849 -0.399792 -0.395068 -0.382416 -0.380777 -0.376399 -0.371042 -0.362943 -0.360890 -0.359234 -0.358405 -0.353075 -0.341751 -0.341444 -0.333378 -0.328161 -0.318756 -0.313521 -0.311372 -0.287180 -0.266276 -0.263823 -0.255058 -0.235389 -0.229167 -0.227014 -0.217138 -0.214475 -0.200987 -0.198087 -0.081829 -0.070903 -0.057982 -0.052522 -0.036849 -0.033678 -0.027293 0.010691 0.031144 0.053688 0.059082 0.066834 0.077750 0.078217 0.089800 0.094644 0.095749 0.100249 0.108528 0.112885 0.115296 0.118380 0.120752 0.128946 0.133931 0.141577 0.144203 0.147742 0.151744 0.154486 0.155520 0.158732 0.162792 0.166379 0.168748 0.174032 0.182853 0.183398 0.186731 0.189316 0.193416 0.197120 0.203056 0.211076 0.212821 0.221747 0.225038 0.234947 0.247288 0.251625 0.254636 0.258288 0.259582 0.263986 0.273369 0.283712 0.287140 0.292556 0.298233 0.301390 0.308027 0.315104 0.318615 0.325456 0.331524 0.335319 0.345835 0.350316 0.358089 0.363193 0.369502 0.373599 0.381939 0.385103 0.390039 0.398501 0.406312 0.410236 0.416212 0.425178 0.429942 0.432511 0.442826 0.458633 0.464711 0.472189 0.481864 0.490856 0.502025 0.511665 0.516238 0.517630 0.537372 0.549915 0.559843 0.570066 0.578715 0.593683 0.616437 0.631434 0.641026 0.647317 0.664519 0.666741 0.672956 0.678791 0.696374 0.699213 0.709398 0.724316 0.728871 0.745656 0.750457 0.774106 0.778333 0.791229 0.800792 0.809711 0.840007 0.848259 0.852725 0.862189 0.867531 0.885017 0.893522 0.900477 0.929104 0.936577 0.942942 0.951014 0.969077 0.982089 0.988118 1.002598 1.009153 1.017400 1.045183 1.050186 1.054795 1.060720 1.065652 1.072380 1.076141 1.079541 1.096806 1.114243 1.121717 1.133428 1.139133 1.156399 1.166976 1.178955 1.198429 1.209950 1.242139 1.255635 1.263205 1.293076 1.308356 1.353390 1.362583 1.372970 1.444774 1.464008 1.499513 1.519327 1.642711 1.702678 5.076400 5.142117 5.186739 7.486925 22.341397 22.364298 22.417582 22.449169 22.478432 22.533398 22.570076 22.583981 22.601316 22.608412 22.631506 22.635312 22.642259 22.682025 22.723572 31.465363 31.481413 31.523942 31.555278 41.437290 41.475684 41.531540 191.741694 121.096459 29.118905 29.117730 29.120914 22.045593 22.045420 22.045392 22.045711 15.957118 15.956155 15.957259 15.957092 15.957192 15.954706 15.960002 15.956329 15.954348 15.954055 15.955096 15.955856 15.958231 15.957799 15.955099 18.399013 17.462443 17.466138 17.474009 2.456367 2.545223 1.808702 2.417744 2.203298 1.929973 2.093688 1.728637 1.606636 1.582490 1.494940 1.587471 1.874340 1.556776 1.602887 1.812817 1.716037 1.678182 1.560739 1.516916 1.603084 1.469180 1.402659 1.495081 1.279927 1.340800 1.497513 1.181750 1.272179 1.371570 1.456489 1.294440 1.246306 1.246492 1.175984 1.210567 1.289277 1.269430 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74118 1.22711 0.98102 1.00338 1.12506 0.83477 1.79242 1.79414 1.80355 0.21040 0.21092 0.20950 0.63495 0.65036 0.76950 0.29842 0.43749 0.65482 1.13286 0.85898 0.97464 1.03002 0.89286 1.20701 1.15272 0.35804 0.51641 0.47823 1.13237 0.85947 0.94963 0.90639 1.12633 1.20147 1.10409 0.38641 0.41557 0.34099 1.13254 0.85917 0.97448 0.86472 1.06581 1.12799 1.17669 0.32441 0.32336 0.40472 1.15924 0.83101 0.82202 0.71848 1.05408 0.98336 1.03415 0.26679 0.08386 0.19741 1.15972 0.83034 0.88454 0.73079 0.91270 1.14134 0.88700 -0.06885 0.32710 0.28351 1.15979 0.83027 0.89077 0.74854 1.07550 0.96826 0.87710 0.20054 -0.02679 0.29231 1.15906 0.83128 0.81644 0.75937 0.98342 0.98437 1.18562 0.19454 0.21943 0.52050 1.17458 0.81376 0.74130 0.61213 0.85561 0.80623 0.84720 0.04429 0.15512 0.14270 1.17442 0.81401 0.75187 0.37830 0.86781 0.80188 0.87093 -0.07427 0.01082 0.05214 1.17425 0.81414 0.72305 0.67888 0.92397 0.88299 0.87797 0.16875 0.09239 0.16454 1.17445 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0.23125 0.50923 0.24027 0.50412 0.22392 0.51436 0.26578 0.51192 0.27733 0.50571 0.23925 0.50460 0.22694 0.50622 0.24604 0.50907 0.25946 0.51233 0.22651 0.51597 0.29038 0.50947 0.25625 0.50979 0.27500 0.51060 0.28274 0.51110 0.30191 0.51282 0.21175 0.49058 0.17346 0.49388 0.16603 0.48584 0.18396 0.50829 0.25192 0.50460 0.25528 0.50513 0.25499 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O N N N N 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 H H H H 0.621017 -0.601767 -0.422720 -0.253902 -0.150395 -0.088195 -0.016292 -0.654036 -0.192919 0.352088 -0.500940 -0.600060 -0.614329 -0.332592 -0.775713 -0.321010 0.378536 -0.669154 -0.089103 0.075900 -0.418858 0.008727 -0.742984 0.275535 0.217228 0.260765 0.250493 0.271956 0.219863 0.210743 0.255040 0.268458 0.247739 0.231468 0.261161 0.193654 0.234278 0.215211 0.206657 0.186995 0.275427 0.335963 0.340092 0.330197 0.239784 0.240115 0.239882 0.00000 -2.99591153e-01 2.08655214e+00 -2.55998477e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7615 5.3035 -0.0651 5.3583 -195.2982 -149.7396 -139.1713 1.5608 5.5762 1.7552 -33.8952 11.6634 22.2317 1.5608 5.5762 1.7552 -267.6896 63.1053 -1.1071 12.3006 65.6940 22.2560 -27.9921 -24.2319 -20.0561 -21.7645 -9530.4315 -4265.9997 -770.7659 -138.4908 186.6900 -72.8695 100.5810 25.5837 42.6103 -2160.1044 -1545.1735 -773.4578 -42.0585 50.6438 -50.3362 0 -1427.2419286 5.886E-9 7.05E-6 -25.2002273,8.6714817,16.5287456,1.1604449,4.1457646,1.3049571 C01 [X(C15H24N4O3S1)] -0.2995912 2.0865521 -0.0255998 @ 0.000035201 0.000001160 -0.000009944 -0.000023849 0.000002640 0.000007037 0.000000164 -0.000002216 -0.000004057 0.000000361 -0.000002064 -0.000003068 0.000001179 -0.000002431 -0.000008029 -0.000008062 0.000002676 0.000011968 0.000002749 -0.000006165 0.000001672 -0.000002335 -0.000002695 0.000005600 -0.000014351 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0.000002751 -0.000001571 -0.000008977 -0.000001355 0.000000903 0.000001874 -0.000003177 0.000003156 0.000001551 -0.000000873 0.000000378 0.000004132 0.000003713 -0.000002025 -0.000005779 0.000000324 -0.000001623 -0.000000769 -0.000003859 0.000006289 -0.000012749 -0.000001232 0.000004116 0.000000617 -0.000001337 0.000002632 0.000005785 0.000007036 -0.000013403 0.000004672 -0.000012391 -0.000011846 0.000017773 -0.000010474 -0.000012957 0.000005828 316.25049999999976 AuxInfo=1/0/N:18,15,23,14,11,16,12,21,13,19,10,22,17,9,20,8,7,6,5,3,4,2,1/CRV:8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1,23.3/rA:47S3O1OO1NN2N2NC3C3CCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s5s9;s9;s1;s5;s12;s10;s3s11;s13;s14;s4s5;s6s8s17;s7s17;s6s7;s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s21;s3;s8;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000061760 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H24N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.25049999999976 0 1 AuxInfo=1/0/N:18,15,23,14,11,16,12,21,13,19,10,22,17,9,20,8,7,6,5,3,4,2,1/CRV:8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1,23.3/rA:47S3O1OO1NN2N2NC3C3CCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s5s9;s9;s1;s5;s12;s10;s3s11;s13;s14;s4s5;s6s8s17;s7s17;s6s7;s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s21;s3;s8;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4893.inp" -scrdir="/scratch/" chk=000061760-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 000061760 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 32 16 16 16 14 14 14 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000048 0.075227 0.025100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.975978e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2156.8079655999 286 660 286 91 91 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.25049999999976 AuxInfo=1/0/N:18,15,23,14,11,16,12,21,13,19,10,22,17,9,20,8,7,6,5,3,4,2,1/CRV:8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1,23.3/rA:47S3O1OO1NN2N2NC3C3CCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s5s9;s9;s1;s5;s12;s10;s3s11;s13;s14;s4s5;s6s8s17;s7s17;s6s7;s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s21;s3;s8;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.675547 0.000000 4.868260 4.254459 0.000000 6.330576 7.202912 5.423825 0.000000 4.221712 5.256240 4.704864 2.348901 0.000000 6.783154 8.120961 8.890850 5.962442 4.692101 0.000000 7.954989 9.283403 9.106046 4.868529 4.638522 2.431889 0.000000 4.812309 5.979168 7.125635 5.675017 3.709331 2.327439 4.177873 0.000000 1.940780 2.844885 3.824871 4.533959 2.423966 5.814758 6.583245 3.974603 0.000000 2.853796 4.101411 4.707751 3.655985 1.458962 4.922102 5.438190 3.514911 1.363731 0.000000 2.867979 2.912051 2.500065 4.713774 3.008387 6.684218 7.310103 4.765046 1.502080 2.588373 0.000000 1.962046 2.834992 6.049198 7.142296 4.811312 5.923172 7.602645 3.783451 2.905235 3.578187 3.744361 0.000000 5.082364 6.030183 5.316847 2.836857 1.495858 3.860227 3.829267 3.038630 3.297898 2.568513 3.602836 5.158507 0.000000 2.846844 3.193631 7.026635 8.639235 6.322357 7.140057 8.989506 5.062084 4.277300 5.040875 4.959505 1.530740 6.680043 0.000000 3.223144 4.792836 6.106941 4.370920 2.513436 4.656618 5.278092 3.661489 2.571050 1.515961 3.998264 3.785064 3.500313 5.104519 0.000000 3.615257 3.357876 1.462870 4.740190 3.663267 7.939690 8.245014 6.190030 2.535042 3.407859 1.560563 4.986620 4.550516 6.059309 4.724519 0.000000 5.793032 6.971631 6.801266 3.642439 2.538183 2.450644 2.455427 2.476550 4.278976 3.316193 4.895315 5.530659 1.518069 7.005700 3.652684 5.944324 0.000000 4.271314 4.555718 8.095866 9.555435 7.209180 7.153506 9.255321 5.159983 5.402387 6.067118 5.986511 2.542658 7.280705 1.547038 6.116360 7.247234 7.417227 0.000000 5.109658 6.057478 4.846907 1.262065 1.391871 5.648673 5.038714 5.018305 3.386075 2.473675 3.785436 6.018028 2.484664 7.489477 3.236641 3.897050 3.414292 8.485764 0.000000 5.678156 6.933640 7.520123 4.990604 3.467720 1.374730 2.798451 1.382389 4.539572 3.719593 5.327769 4.971106 2.603951 6.322201 3.761786 6.592033 1.432432 6.510299 4.564482 0.000000 7.028259 8.256271 7.773643 3.632499 3.395878 2.760302 1.366761 3.705110 5.483245 4.376481 6.088285 6.869660 2.546993 8.336752 4.506487 6.957434 1.411931 8.744899 3.796834 2.404114 0.000000 7.791179 9.164847 9.543712 5.860192 5.113143 1.364981 1.374488 3.577302 6.662989 5.607566 7.503130 7.135855 4.277892 8.405008 5.291779 8.618044 2.761021 8.492923 5.791649 2.345303 2.323470 0.000000 9.063213 10.484457 11.046409 7.232038 6.587363 2.460382 2.458997 4.786067 8.073656 7.011145 8.969290 8.283034 5.784852 9.436310 6.527478 10.101723 4.268449 9.384623 7.210447 3.719618 3.697987 1.507556 0.000000 2.803813 2.339318 2.739900 5.804416 4.015305 7.197061 8.087584 5.078766 2.146213 3.424113 1.108436 3.436589 4.441121 4.417245 4.701351 2.154137 5.641069 5.382018 4.882686 5.866619 6.920459 8.143982 9.573988 0.000000 3.795979 3.938809 2.708614 4.261696 2.735478 6.260682 6.737034 4.468854 2.153908 2.824455 1.106519 4.318441 2.928717 5.624632 4.322843 2.189230 4.320403 6.455903 3.554872 4.886264 5.475522 7.006532 8.494205 1.807731 0.000000 2.476532 2.962006 5.562461 6.923276 4.619359 5.787234 7.434168 3.492910 2.813263 3.619243 3.279286 1.104707 4.731146 2.197747 4.188750 4.684662 5.228256 2.803000 5.895670 4.730678 6.625397 7.014218 8.226309 2.849855 3.668486 0.000000 2.499290 3.758153 6.668448 6.886194 4.558148 5.054855 6.813283 3.111713 3.119758 3.354177 4.233418 1.104045 4.850058 2.224516 3.208486 5.505445 4.944667 2.928701 5.786142 4.238103 6.213469 6.260569 7.337426 4.170319 4.675495 1.824249 0.000000 5.962283 6.768830 5.329516 2.357787 2.081497 4.557187 4.003718 4.032646 4.078127 3.417683 4.090618 6.171124 1.104783 7.685819 4.406759 4.787487 2.147769 8.293426 2.500841 3.438159 2.658097 4.723336 6.193987 4.978855 3.259125 5.677589 5.928756 0.000000 4.745286 5.500773 4.932074 3.740000 2.120165 4.127541 4.580203 2.761194 3.038614 2.755110 3.094996 4.607891 1.106337 6.081568 3.877361 4.285343 2.179683 6.585850 3.284890 2.788922 3.406372 4.799269 6.279422 3.737294 2.313143 3.991313 4.459706 1.788224 0.000000 3.059746 3.616807 7.645993 8.990718 6.712525 7.474912 9.299137 5.582750 4.717923 5.335598 5.596683 2.175375 7.220249 1.107224 5.115656 6.561619 7.455880 2.185862 7.793539 6.755098 8.715259 8.693066 9.651710 5.171255 6.344614 3.108717 2.529818 8.255215 6.756165 0.000000 2.897945 2.630142 6.600266 8.926076 6.673137 8.004926 9.746176 5.825693 4.419045 5.410992 4.826099 2.152864 7.098389 1.106818 5.682853 5.768546 7.622830 2.187442 7.773531 7.077789 8.983727 9.254300 10.358596 4.107006 5.582224 2.536333 3.103874 8.030828 6.432725 1.782455 0.000000 3.866947 5.464420 6.869680 4.727910 2.868858 3.654112 4.528211 2.914106 3.235341 2.171988 4.614529 3.882361 3.410075 5.196576 1.106322 5.556388 3.119122 5.963840 3.756855 2.925534 3.956066 4.347422 5.521799 5.248139 4.766200 4.241660 3.062763 4.395587 3.793808 5.236294 5.935505 0.000000 4.076384 5.581150 6.465565 3.995199 2.713226 5.086073 5.243670 4.502430 3.331935 2.159553 4.640474 4.860506 3.850781 6.137876 1.105840 5.089137 3.958635 7.192090 2.949320 4.312132 4.503008 5.459896 6.644178 5.469670 4.923748 5.268863 4.292782 4.574960 4.466402 6.065864 6.680418 1.774903 0.000000 2.676502 4.320465 6.357574 5.350732 3.464016 5.394089 6.264321 4.214811 2.759175 2.192365 4.250801 3.365407 4.477340 4.473064 1.103670 4.922463 4.659217 5.609380 4.157640 4.568974 5.566688 6.140364 7.285757 4.770778 4.803720 4.025337 2.843738 5.413413 4.691620 4.303235 5.047615 1.793074 1.787205 0.000000 3.292754 2.765512 2.046823 5.599315 4.414962 8.571498 9.022129 6.734287 2.838777 3.846516 2.183432 4.902427 5.425963 5.767292 4.954144 1.101077 6.731223 7.075993 4.650449 7.252916 7.781019 9.315324 10.769231 2.414604 3.086638 4.770740 5.524017 5.773150 5.152584 6.164222 5.356351 5.870183 5.332345 4.911042 0.000000 4.049245 4.150467 2.134490 3.876578 3.191012 7.768879 7.786657 6.277968 2.739737 3.174078 2.204738 5.509647 4.271790 6.695671 4.407598 1.110622 5.643784 7.917501 3.070285 6.461790 6.488732 8.295772 9.773747 3.082573 2.596956 5.307584 5.844228 4.399334 4.281683 7.096265 6.531538 5.295051 4.543242 4.740164 1.807745 0.000000 5.032787 5.128592 8.871917 10.600661 8.256327 8.178316 10.318738 6.243542 6.350368 7.067585 6.891259 3.500185 8.373737 2.190590 7.065620 8.063957 8.515769 1.104525 9.505983 7.588973 9.835654 9.518840 10.349441 6.208935 7.422836 3.817638 3.922328 9.382546 7.672451 2.515211 2.528201 6.947815 8.117169 6.462444 7.788152 8.779225 0.000000 4.572183 4.655839 7.781576 9.470465 7.157569 7.115375 9.197958 5.023513 5.414116 6.161688 5.760250 2.813825 7.061143 2.201996 6.444281 7.091805 7.273938 1.105814 8.474793 6.405162 8.635619 8.467704 9.407880 5.068225 6.098808 2.621936 3.322817 8.009391 6.242520 3.111142 2.540629 6.276752 7.545798 6.090596 7.026069 7.834881 1.784493 0.000000 4.675852 5.283427 8.683267 9.512407 7.175321 6.478048 8.690704 4.706272 5.650431 6.079995 6.411679 2.822332 7.159564 2.210022 5.933656 7.746798 7.069765 1.106034 8.476079 6.013932 8.326244 7.816061 8.588022 5.958964 6.791038 3.166463 2.775337 8.210855 6.551802 2.562140 3.118143 5.598089 6.991855 5.477891 7.660668 8.305396 1.785446 1.790740 0.000000 4.837184 5.776214 4.795808 2.088841 2.087628 6.388517 5.888853 5.651841 3.373366 2.566606 3.890815 6.048668 3.450064 7.431845 3.123152 3.704708 4.327192 8.578424 1.112471 5.329541 4.733845 6.576772 7.949366 4.967605 3.959839 6.082689 5.867430 3.588142 4.136348 7.616534 7.659229 3.898335 2.654633 3.846809 4.248001 2.755570 9.540251 8.674531 8.623444 0.000000 7.446285 8.594578 7.604184 2.952091 3.440703 3.857040 2.098161 4.629520 5.762281 4.655010 6.223171 7.527349 2.750102 9.032665 4.923524 6.879743 2.173258 9.551414 3.452959 3.412399 1.097191 3.308875 4.555339 7.147399 5.563782 7.258733 6.955228 2.453972 3.730518 9.415927 9.597923 4.580618 4.743400 6.022479 7.759249 6.287810 10.646976 9.423287 9.210039 4.426758 0.000000 5.445990 5.015337 0.990581 4.944702 4.500438 8.636712 8.674475 7.015240 4.110292 4.801172 2.770229 6.472731 4.925144 7.568031 6.263684 2.021075 6.440107 8.544204 4.569770 7.276355 7.321966 9.199964 10.706658 3.179728 2.574989 5.894075 6.997381 4.759587 4.576721 8.235434 7.231697 6.942968 6.575199 6.672993 2.878696 2.365898 9.384315 8.162869 9.057726 4.704233 7.072253 0.000000 4.024654 5.065345 6.189738 5.405034 3.260448 3.275706 4.839622 1.016127 3.121243 2.926180 3.807515 3.101809 2.748101 4.478367 3.404080 5.278334 2.735844 4.743009 4.642250 2.110733 4.115447 4.439086 5.731701 4.068060 3.560212 2.662379 2.666350 3.775365 2.219212 5.103463 5.112823 2.942234 4.341232 3.896281 5.808751 5.467812 5.847199 4.539994 4.500467 5.219419 4.886272 6.131180 0.000000 5.236683 6.390601 7.947686 6.672845 4.693639 2.457861 4.689535 1.018756 4.717441 4.353995 5.541465 3.888343 4.052543 4.939690 4.308235 7.010256 3.369920 4.769630 5.999765 2.058553 4.462076 3.818886 4.777634 5.713702 5.318238 3.679152 3.141080 5.026116 3.725542 5.427509 5.804583 3.468884 5.184814 4.689359 7.473589 7.168770 5.802842 4.667046 4.151351 6.583711 5.460009 7.887637 1.763832 0.000000 9.034173 10.459789 11.406414 7.969192 7.043241 2.537199 3.377772 4.715517 8.244877 7.270340 9.199898 8.063882 6.269007 9.086588 6.703268 10.423829 4.769680 8.898195 7.807104 3.909091 4.476517 2.154753 1.099976 9.704126 8.793572 8.056383 7.085071 6.814419 6.628679 9.269632 10.061319 5.631356 6.942505 7.334201 11.024373 10.185247 9.805654 8.959495 8.024159 8.495450 5.431764 11.133951 5.717134 4.475871 0.000000 9.884726 11.236113 11.527849 7.648091 7.188313 3.154639 2.792324 5.422396 8.782684 7.754871 9.551590 9.072378 6.227074 10.243961 7.418199 10.685686 4.751957 10.124570 7.772254 4.330354 4.053177 2.153094 1.105279 10.152871 8.972141 8.911286 8.178992 6.488467 6.688899 10.534891 11.136279 6.444647 7.535043 8.229764 11.423055 10.362289 11.097853 10.053255 9.346657 8.597729 4.796008 11.109674 6.346209 5.428520 1.798541 0.000000 9.442517 10.937128 11.489627 7.329852 6.884543 3.230520 2.711725 5.509263 8.474903 7.311291 9.453265 8.818871 6.260313 9.979633 6.673604 10.482531 4.769042 10.034247 7.343186 4.391394 4.013212 2.153981 1.103828 10.129378 9.034013 8.861386 7.833433 6.634025 6.890803 10.097243 10.913778 5.711202 6.623144 7.422092 11.120230 10.058250 10.986701 10.146592 9.228782 7.997793 4.729180 11.164520 6.417681 5.558795 1.805712 1.772844 0.000000 C15H24N4O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.25049999999976 AuxInfo=1/0/N:18,15,23,14,11,16,12,21,13,19,10,22,17,9,20,8,7,6,5,3,4,2,1/CRV:8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1,23.3/rA:47S3O1OO1NN2N2NC3C3CCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s5s9;s9;s1;s5;s12;s10;s3s11;s13;s14;s4s5;s6s8s17;s7s17;s6s7;s22;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s18;s19;s21;s3;s8;s8;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2874983 0.1484802 0.1078827 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= 18145 NPrTT= 90654 LenC2= 15494 LenP2D= 47149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.41D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 278 278 278 278 278 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1426.55375748392 -1425.17636866572 1.377388818198 -1426.45969090359 -1.283322237864 -1426.83831442148 -0.378623517892 -1427.15587481680 -0.317560395321 -1427.21717200382 -0.061297187018 -1427.23986602724 -0.022694023423 -1427.24182892832 -0.001962901080 -1427.24203435106 -0.000205422736 -1427.24204681682 -0.000012465762 -1427.24205198980 -0.000005172983 -1427.24195010475 0.000101885056 -1427.24195021730 -0.000000112550 -1427.24195018892 0.000000028379 -1427.24195069206 -0.000000503147 -1427.24195074622 -0.000000054158 -1427.24195074728 -0.000000001055 -1427.24195074757 -0.000000000292 -1427.24195074761 -0.000000000045 -1427.24195074763 -0.000000000017 -1427.24195075 20 1.421252598433e+03 -7.658072466271e+03 2.652769951490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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= 41041 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036014. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 5.49D+02 6.51D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 2.92D+02 3.84D+00. 141 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 9.91D-01 6.73D-02. 141 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 3.60D-04 1.54D-03. 92 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 4.34D-08 2.34D-05. 13 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 4.54D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.35D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.31D-14 Solved reduced A of dimension 671 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.306 7.250 252.212 -17.997 -1.111 154.009 541.618 34.874 457.184 -57.211 -4.476 276.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5708.900S Sat Jun 3 11:00:30 2017 -88.20154 -18.76680 -18.75828 -18.74177 -14.06164 -14.03978 -14.00727 -13.99812 -10.01245 -10.00544 -9.98754 -9.97868 -9.96839 -9.96647 -9.95461 -9.95364 -9.95055 -9.93582 -9.92699 -9.92508 -9.92165 -9.90758 -9.89074 -7.79829 -5.81871 -5.81703 -5.81117 -0.96805 -0.93419 -0.92146 -0.89455 -0.88743 -0.86684 -0.80211 -0.77340 -0.74807 -0.74267 -0.71275 -0.68860 -0.68008 -0.64609 -0.63913 -0.61639 -0.60268 -0.58470 -0.57763 -0.55769 -0.54812 -0.51707 -0.51607 -0.49346 -0.47088 -0.46539 -0.45854 -0.45011 -0.44951 -0.44307 -0.42302 -0.41344 -0.40840 -0.40514 -0.40285 -0.39979 -0.39507 -0.38241 -0.38077 -0.37640 -0.37104 -0.36295 -0.36089 -0.35924 -0.35841 -0.35308 -0.34176 -0.34144 -0.33338 -0.32816 -0.31875 -0.31352 -0.31137 -0.28718 -0.26628 -0.26383 -0.25506 -0.23539 -0.22917 -0.22701 -0.21714 -0.21447 -0.20099 -0.19809 -0.08183 -0.07091 -0.05799 -0.05253 -0.03685 -0.03367 -0.02729 0.01069 0.03114 0.05368 0.05907 0.06683 0.07775 0.07822 0.08980 0.09464 0.09575 0.10024 0.10852 0.11288 0.11528 0.11837 0.12074 0.12895 0.13393 0.14158 0.14421 0.14774 0.15174 0.15448 0.15552 0.15873 0.16279 0.16638 0.16875 0.17403 0.18285 0.18340 0.18673 0.18931 0.19342 0.19711 0.20305 0.21108 0.21282 0.22174 0.22502 0.23494 0.24729 0.25162 0.25463 0.25829 0.25958 0.26398 0.27336 0.28369 0.28714 0.29254 0.29823 0.30137 0.30802 0.31511 0.31861 0.32544 0.33153 0.33530 0.34582 0.35030 0.35807 0.36318 0.36950 0.37358 0.38191 0.38510 0.39004 0.39850 0.40629 0.41022 0.41621 0.42518 0.42995 0.43251 0.44283 0.45862 0.46471 0.47218 0.48185 0.49086 0.50202 0.51167 0.51623 0.51763 0.53735 0.54991 0.55984 0.57006 0.57873 0.59368 0.61641 0.63144 0.64102 0.64730 0.66450 0.66674 0.67296 0.67880 0.69637 0.69920 0.70940 0.72432 0.72888 0.74565 0.75045 0.77411 0.77833 0.79123 0.80077 0.80972 0.84000 0.84826 0.85272 0.86219 0.86753 0.88501 0.89352 0.90047 0.92910 0.93656 0.94294 0.95101 0.96908 0.98209 0.98812 1.00260 1.00915 1.01740 1.04518 1.05018 1.05480 1.06072 1.06565 1.07237 1.07613 1.07953 1.09680 1.11424 1.12171 1.13343 1.13913 1.15640 1.16697 1.17894 1.19843 1.20995 1.24212 1.25564 1.26319 1.29308 1.30836 1.35339 1.36258 1.37296 1.44475 1.46401 1.49952 1.51933 1.64271 1.70268 5.07640 5.14212 5.18673 7.48693 22.34139 22.36429 22.41758 22.44916 22.47844 22.53340 22.57007 22.58399 22.60131 22.60841 22.63151 22.63530 22.64227 22.68202 22.72357 31.46536 31.48141 31.52394 31.55527 41.43729 41.47568 41.53153 191.74170 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O N N N N 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 H H H H 0.621006 -0.601751 -0.422710 -0.253864 -0.150393 -0.088144 -0.016247 -0.653979 -0.192932 0.351887 -0.500632 -0.600164 -0.614337 -0.332488 -0.775591 -0.321159 0.378577 -0.669087 -0.089131 0.075804 -0.418930 0.008629 -0.742977 0.275484 0.217161 0.260777 0.250498 0.271997 0.219870 0.210719 0.255018 0.268477 0.247732 0.231443 0.261186 0.193675 0.234261 0.215189 0.206635 0.186993 0.275461 0.335964 0.340091 0.330192 0.239781 0.240119 0.239887 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O N N N N C C C C C C C C C C C C C C C 0.621006 -0.601751 -0.086746 -0.253864 -0.150393 -0.088144 -0.016247 0.016304 -0.192932 0.351887 -0.007987 -0.088890 -0.122470 0.133250 -0.027939 0.133702 0.378577 -0.013002 0.097862 0.075804 -0.143469 0.008629 -0.023189 0.00000 -1.65328320e-01 2.10145989e+00 -9.03877830e-03 2.91306473e+02 7.25048887e+00 2.52211748e+02 -1.79969752e+01 -1.11062526e+00 1.54008564e+02 -10.0290 -5.1299 -0.0010 0.0006 0.0011 7.6787 18.3173 20.3176 28.0200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1908 20.2338 27.4230 34.4661 48.0813 49.0687 49.4299 58.8471 82.3673 83.4844 85.8035 89.0121 103.6271 130.2418 141.2494 149.8067 164.0906 193.6888 210.4619 213.2648 225.2513 237.4491 245.9660 256.8394 283.4989 293.8614 307.1079 323.4403 338.0606 353.8836 365.5235 380.4656 390.8403 418.2952 432.2904 460.3732 464.9870 484.1200 539.2366 559.5975 575.3597 579.2917 606.7040 610.1406 647.8533 658.0222 737.5975 744.4767 757.6832 769.3035 791.5557 801.0383 818.4409 861.9464 902.5054 904.7663 924.9499 951.6774 956.7455 963.2726 965.7791 979.6367 1001.8803 1032.6462 1037.2409 1040.0595 1042.7406 1052.4138 1059.4534 1079.0195 1102.2034 1113.3010 1155.2687 1171.1374 1202.5606 1208.2763 1216.2178 1224.5347 1256.8160 1275.7595 1280.6311 1293.1116 1297.4003 1309.0488 1332.3080 1337.0427 1341.8796 1352.8366 1370.3436 1381.9454 1382.3018 1390.9854 1401.1455 1407.5353 1417.4679 1422.3967 1423.7198 1455.4875 1456.1004 1461.0006 1463.9599 1467.8370 1474.1877 1475.5828 1479.1538 1485.9011 1544.5457 1555.1417 1607.3329 1613.0807 1662.7239 2948.7026 2964.4394 2978.6731 2978.9516 2979.5006 2990.8217 2997.0658 2998.7226 3010.8173 3044.7137 3045.0352 3060.4356 3063.0858 3076.7865 3081.5165 3083.3037 3085.7392 3103.5959 3104.4425 3127.4573 3131.1832 3536.2917 3560.8931 3691.2633 5.2011 5.5410 4.8172 4.4455 5.9539 1.5070 2.0590 4.6419 2.8349 2.2141 2.1185 3.4143 3.8600 3.4753 2.5897 1.5148 5.2602 4.0474 4.5855 4.0884 4.0385 1.2326 4.4229 2.9431 3.4229 2.6151 2.7873 1.5961 2.1852 4.2323 2.4626 2.8153 4.2911 1.5129 2.8610 3.3127 3.2481 4.5579 1.4719 5.3223 3.6208 4.2411 4.0653 4.2274 4.6904 5.0325 5.2111 4.5322 1.1309 1.7422 7.7468 5.1797 2.4710 1.2853 1.8614 3.0689 2.4342 2.0293 1.5054 1.5845 3.9702 1.6119 5.5450 1.6984 1.5103 1.4972 2.4176 1.6217 1.9650 2.1587 2.2208 3.1812 1.3438 2.3317 2.4222 1.4084 1.3673 4.1590 4.2919 3.6078 1.1856 1.1617 1.1734 2.2325 1.3860 1.3243 1.4244 1.2659 1.1624 1.4417 1.4434 1.1960 1.3205 2.1554 1.1512 1.1238 3.0609 1.0575 1.0518 1.1419 1.0763 1.1941 1.0763 1.0443 1.0425 1.0868 4.0449 5.6264 5.9194 1.3869 8.1598 1.0869 1.0665 1.0404 1.0360 1.0549 1.0599 1.0613 1.0377 1.0549 1.1013 1.1007 1.0971 1.1007 1.1018 1.0962 1.0993 1.0996 1.0981 1.1096 1.0933 1.1003 1.0447 1.0664 1.1045 0.0010 0.0013 0.0021 0.0031 0.0081 0.0021 0.0030 0.0095 0.0113 0.0091 0.0092 0.0159 0.0244 0.0347 0.0304 0.0200 0.0834 0.0895 0.1197 0.1096 0.1207 0.0409 0.1577 0.1144 0.1621 0.1331 0.1549 0.0984 0.1471 0.3123 0.1939 0.2401 0.3862 0.1560 0.3150 0.4137 0.4138 0.6294 0.2522 0.9820 0.7062 0.8385 0.8816 0.9272 1.1599 1.2838 1.6704 1.4800 0.3825 0.6075 2.8598 1.9582 0.9752 0.5626 0.8933 1.4801 1.2270 1.0829 0.8119 0.8662 2.1818 0.9114 3.2793 1.0671 0.9573 0.9542 1.5488 1.0583 1.2995 1.4808 1.5896 2.3231 1.0567 1.8842 2.0639 1.2114 1.1916 3.6744 3.9943 3.4596 1.1456 1.1445 1.1637 2.2540 1.4495 1.3949 1.5111 1.3650 1.2861 1.6222 1.6250 1.3634 1.5274 2.5159 1.3627 1.3396 3.6555 1.3199 1.3139 1.4361 1.3590 1.5158 1.3782 1.3397 1.3439 1.4138 5.6854 8.0171 9.0102 2.1263 13.2913 5.5682 5.5219 5.4389 5.4167 5.5174 5.5860 5.6168 5.4980 5.6339 6.0150 6.0133 6.0545 6.0845 6.1453 6.1327 6.1573 6.1687 6.2320 6.3004 6.3006 6.3558 7.6975 7.9668 8.8666 1.9551 1.1105 0.3116 0.5236 2.3290 1.0168 0.3886 0.4365 2.8864 6.3986 1.4458 4.3147 0.6151 0.4439 1.6560 1.6196 5.8417 10.2244 3.5566 1.8508 0.5492 0.3585 7.0554 9.6656 2.9280 5.5546 13.0862 59.0618 81.3285 6.4391 0.9829 42.9383 34.1024 153.6911 21.8188 22.2454 7.3122 6.0035 57.6851 5.3714 6.1288 4.6255 5.9448 1.8678 2.8301 1.4215 3.8951 12.9662 6.6284 10.8996 56.6937 14.4983 6.5115 0.3482 12.8517 2.9258 50.9186 24.2952 4.3580 4.7110 79.2154 14.8622 102.4868 15.6584 7.1786 9.7682 4.6123 11.6583 15.1051 18.3212 21.0516 16.1375 47.9046 41.5375 39.8807 20.8735 6.1601 53.4832 1.4983 3.8909 4.1862 13.9801 18.3551 49.3418 3.3830 8.5399 25.5013 41.3236 22.2450 5.9316 6.3806 9.5516 21.0947 27.6056 38.8553 18.0448 229.2020 16.1040 12.4203 12.2099 8.0879 30.4649 4.7333 5.9591 14.8513 16.4989 119.6640 141.9756 295.5369 327.2369 3.8197 56.6015 42.6121 1.4033 28.1634 42.7802 11.9125 24.0313 9.0132 23.6910 1.5185 2.5911 6.5825 3.5882 31.0948 11.9009 43.0562 16.1147 7.6531 22.4589 7.9645 10.0750 58.9408 12.4227 47.3801 16 8 8 8 7 7 7 7 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 1 1 1 1 -0.02 0.01 0.05 0.03 -0.05 0.15 0.07 -0.01 0.11 0.07 -0.01 -0.18 -0.01 0.04 -0.08 -0.09 0.00 0.05 -0.02 -0.04 0.08 -0.11 0.08 -0.05 0.00 0.01 0.01 -0.03 0.04 -0.05 0.04 -0.01 0.04 0.06 -0.02 -0.05 -0.02 0.07 -0.06 0.09 -0.04 -0.06 -0.08 0.06 -0.08 0.04 0.01 0.09 -0.04 0.04 -0.02 0.17 -0.08 -0.15 0.04 0.00 -0.14 -0.08 0.04 -0.01 -0.01 -0.01 0.02 -0.06 -0.04 0.09 -0.07 -0.08 0.16 0.04 -0.01 0.04 0.05 -0.03 0.04 0.09 -0.06 -0.04 0.05 0.03 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