Gaussian 09 GINC-KIMIK2025 CBGUSER 000289916 EM64L-G09RevD.01 13-Apr-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 234.14339999999987 0 1 AuxInfo=1/0/N:17,18,9,10,15,16,11,12,7,8,6,13,14,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:12.3,13.3,15.1,16.1/rA:43OOO1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s1s3s11;s2s4s12;s1;s2;s15;s16;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4831.inp" -scrdir="/scratch/" chk=000289916.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 000289916 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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 (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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 14 16 13 14 6 7 8 9 10 19 11 20 21 12 22 23 24 25 26 27 28 29 13 30 31 14 32 33 17 34 35 18 36 37 38 39 40 41 42 43 1.3769 1.4625 1.3767 1.4626 1.2093 1.2092 1.501 1.4925 1.4948 1.5344 1.5372 1.1246 1.5394 1.116 1.111 1.5397 1.1145 1.1115 1.0965 1.0976 1.0944 1.0953 1.0948 1.0955 1.4992 1.111 1.1149 1.4994 1.1151 1.1105 1.5145 1.1044 1.1053 1.5144 1.1052 1.1045 1.0976 1.1006 1.0961 1.1006 1.0974 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 6 6 7 5 5 5 9 9 10 5 5 5 11 11 20 5 5 5 12 12 22 6 6 6 24 24 25 6 6 6 27 27 28 7 7 7 13 13 30 8 8 8 14 14 32 1 1 3 2 2 4 1 1 1 17 17 34 2 2 2 18 18 36 15 15 15 38 38 39 16 16 16 41 41 42 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 7 8 8 9 10 19 10 19 19 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 3 11 11 4 12 12 17 34 35 34 35 35 18 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 118.2446 118.2378 114.1885 112.5865 112.2579 108.9868 114.1845 106.057 110.8756 108.0823 108.3817 108.1495 109.9168 113.4753 109.0123 110.1461 106.0692 107.7723 110.9007 113.2493 109.055 109.9895 105.8253 112.2883 110.8754 110.9974 106.9813 107.5454 107.943 112.2004 111.8592 110.942 107.381 106.8527 107.3269 110.9663 111.3626 109.863 110.586 109.5963 104.2565 111.0186 109.8924 111.2645 109.3526 110.8872 104.2026 121.9829 108.4929 129.517 122.0242 108.5246 129.4512 109.8583 108.5431 100.8123 112.633 113.2877 110.9806 109.889 100.8157 108.5063 113.2964 112.6302 110.9766 111.5517 111.1034 111.5098 107.1636 107.8168 107.4804 111.1302 111.5797 111.4884 107.1982 107.4298 107.7975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 16 16 14 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 10 10 10 19 19 19 5 5 5 9 9 9 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 30 30 31 31 8 8 32 32 33 33 1 1 1 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 15 15 15 14 14 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 11 17 34 35 4 12 18 36 37 9 10 19 9 10 19 11 20 21 11 20 21 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 1 3 1 3 1 3 2 4 2 4 2 4 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 -1.286 179.6018 -77.5708 45.9823 162.6328 2.5526 -177.5074 77.3178 -162.8609 -46.2275 -67.9704 56.614 175.8875 162.4925 -72.9231 46.3504 146.8336 27.9252 -90.6514 -83.4656 157.626 39.0495 -90.4588 150.2408 31.4395 139.0179 19.7175 -99.0838 69.2429 -50.3701 -170.3396 -57.263 -176.876 63.1545 -175.9195 64.4675 -55.502 -65.8633 54.8908 174.7005 57.7086 178.4627 -61.7276 176.184 -63.0619 56.7478 -169.5098 66.8343 -48.1559 -50.0293 -173.6852 71.3246 65.9635 -57.6923 -172.6826 -167.932 -46.8301 68.0551 -47.464 73.6379 -171.4769 68.1721 -170.7259 -55.8408 -166.986 13.9902 -42.8867 138.0894 71.5036 -107.5203 -158.0064 21.9278 80.5747 -99.4912 -33.7789 146.1553 -50.7483 68.758 -171.3625 -171.8743 -52.3679 67.5116 61.1276 -179.3661 -59.4866 -68.7473 50.8395 171.4336 179.349 -61.0641 59.53 52.3515 171.9383 -67.4676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 258 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 10612 LenP2D= 32823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.17D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00144 0.00197 0.00257 0.00278 0.00388 0.00435 0.00459 0.00555 0.00612 0.00670 0.00696 0.00978 0.01763 0.02160 0.02262 0.03284 0.03786 0.03880 0.04247 0.04386 0.04579 0.04623 0.04998 0.05037 0.05153 0.05284 0.05323 0.05371 0.05419 0.05435 0.05503 0.05512 0.05527 0.05591 0.05596 0.05646 0.05734 0.05816 0.05842 0.05963 0.08871 0.09213 0.09342 0.09444 0.11425 0.11534 0.12440 0.12778 0.12845 0.13106 0.13609 0.13756 0.15128 0.15667 0.15779 0.15850 0.15986 0.15996 0.16006 0.16039 0.16047 0.16067 0.16106 0.16218 0.17566 0.18584 0.19102 0.20179 0.20925 0.21471 0.21720 0.22270 0.23037 0.24027 0.24858 0.24993 0.25110 0.26097 0.26448 0.27430 0.28046 0.28715 0.29007 0.29065 0.30722 0.30928 0.30985 0.31715 0.31923 0.32085 0.32128 0.32227 0.32333 0.32495 0.32510 0.32577 0.32712 0.32895 0.33098 0.33128 0.33254 0.33365 0.33512 0.33617 0.33845 0.33951 0.33961 0.34037 0.34082 0.34188 0.34203 0.34214 0.34304 0.34416 0.34828 0.36651 0.36804 0.39489 0.49724 0.50203 0.87204 1.00137 RFO step: Lambda=-1.99365884D-08. 1 2 0.00078330 0.00000029 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.64243 2.83005 2.64359 2.82957 2.37065 2.37018 2.83389 2.80079 2.80109 2.91810 2.93984 2.09463 2.92017 2.08403 2.10872 2.92179 2.08574 2.10900 2.08961 2.08579 2.08955 2.08898 2.08998 2.08928 2.87025 2.08550 2.09351 2.86926 2.09328 2.08471 2.89368 2.08693 2.08201 2.89367 2.08200 2.08680 2.08572 2.08395 2.09001 2.08426 2.08570 2.08989 2.03427 2.03485 2.00868 1.98426 1.98356 1.93926 1.98950 1.83914 1.94280 1.86769 1.87720 1.94252 1.90727 1.96481 1.88122 1.90763 1.85662 1.94964 1.90686 1.96208 1.88389 1.90783 1.84929 1.95069 1.92365 1.92722 1.88738 1.87439 1.89890 1.93965 1.94627 1.92761 1.88761 1.87950 1.88075 1.95572 1.96174 1.88726 1.90393 1.89101 1.86042 1.95806 1.88809 1.96042 1.89014 1.90429 1.85886 2.14964 1.93506 2.19828 2.15007 1.93393 2.19915 1.93179 1.89453 1.80723 1.94232 1.95712 1.92559 1.93311 1.80694 1.89381 1.95637 1.94291 1.92538 1.93543 1.93246 1.91550 1.90228 1.88881 1.88819 1.93400 1.93573 1.91487 1.90197 1.88727 1.88877 0.00606 -3.11531 -1.50301 0.63346 2.67973 0.04675 -3.08597 1.49462 -2.68852 -0.64295 -1.25533 0.95684 3.01101 2.69680 -1.37423 0.67995 2.58545 0.50978 -1.54906 -1.36635 2.84117 0.78232 -1.40986 2.79021 0.74241 2.53043 0.44731 -1.60048 1.15660 -0.94273 -3.04123 -1.08099 3.10286 1.00436 -3.12748 1.05637 -1.04213 -1.18501 0.92258 3.01331 1.02531 3.13290 -1.05955 3.06602 -1.10957 0.98116 -3.01954 1.11217 -0.93662 -0.92836 -3.07983 1.15456 1.08258 -1.06889 -3.11769 -3.03394 -0.95013 1.09652 -0.93729 1.14652 -3.09002 1.06653 -3.13285 -1.08620 -2.66665 0.49585 -0.48295 2.67955 1.53582 -1.58487 -2.64345 0.50732 1.55713 -1.57529 -0.45952 2.69125 -0.96811 1.14584 -3.05404 -3.07644 -0.96248 1.12082 1.04039 -3.12884 -1.04553 -1.14487 0.96993 3.05559 3.12980 -1.03858 1.04708 0.96383 3.07864 -1.11889 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 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-0.00009 -0.00002 -0.00011 -0.00010 -0.00003 -0.00012 2.64240 2.83009 2.64357 2.82961 2.37066 2.37020 2.83390 2.80080 2.80114 2.91812 2.93985 2.09462 2.92017 2.08402 2.10874 2.92176 2.08575 2.10897 2.08961 2.08580 2.08955 2.08899 2.08999 2.08929 2.87026 2.08549 2.09351 2.86926 2.09326 2.08476 2.89366 2.08693 2.08200 2.89364 2.08201 2.08680 2.08571 2.08399 2.09001 2.08428 2.08571 2.08989 2.03417 2.03490 2.00866 1.98428 1.98355 1.93928 1.98950 1.83913 1.94281 1.86767 1.87719 1.94260 1.90728 1.96474 1.88121 1.90762 1.85663 1.94965 1.90687 1.96205 1.88403 1.90774 1.84926 1.95067 1.92366 1.92725 1.88736 1.87438 1.89889 1.93963 1.94628 1.92762 1.88761 1.87950 1.88076 1.95564 1.96173 1.88725 1.90392 1.89104 1.86049 1.95816 1.88826 1.96024 1.89018 1.90425 1.85877 2.14962 1.93511 2.19825 2.15009 1.93389 2.19917 1.93166 1.89455 1.80723 1.94229 1.95722 1.92561 1.93312 1.80693 1.89379 1.95631 1.94298 1.92537 1.93549 1.93242 1.91551 1.90227 1.88885 1.88814 1.93415 1.93570 1.91479 1.90196 1.88725 1.88875 0.00587 -3.11542 -1.50251 0.63385 2.68016 0.04681 -3.08619 1.49506 -2.68814 -0.64260 -1.25564 0.95656 3.01072 2.69650 -1.37448 0.67967 2.58544 0.50974 -1.54908 -1.36636 2.84112 0.78230 -1.41040 2.78948 0.74174 2.52992 0.44662 -1.60113 1.15647 -0.94284 -3.04135 -1.08114 3.10273 1.00422 -3.12762 1.05626 -1.04226 -1.18499 0.92259 3.01335 1.02537 3.13295 -1.05948 3.06606 -1.10954 0.98121 -3.02017 1.11162 -0.93726 -0.92894 -3.08033 1.15397 1.08199 -1.06940 -3.11828 -3.03391 -0.94988 1.09666 -0.93716 1.14687 -3.08978 1.06666 -3.13249 -1.08595 -2.66621 0.49637 -0.48258 2.68001 1.53629 -1.58431 -2.64371 0.50678 1.55657 -1.57613 -0.45997 2.69052 -0.96850 1.14545 -3.05453 -3.07675 -0.96280 1.12041 1.03999 -3.12925 -1.04604 -1.14501 0.96987 3.05544 3.12971 -1.03860 1.04697 0.96373 3.07861 -1.11900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.003092 0.000783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.952868e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 14 16 13 14 6 7 8 9 10 19 11 20 21 12 22 23 24 25 26 27 28 29 13 30 31 14 32 33 17 34 35 18 36 37 38 39 40 41 42 43 1.3983 1.4976 1.3989 1.4973 1.2545 1.2542 1.4996 1.4821 1.4823 1.5442 1.5557 1.1084 1.5453 1.1028 1.1159 1.5461 1.1037 1.116 1.1058 1.1038 1.1057 1.1054 1.106 1.1056 1.5189 1.1036 1.1078 1.5183 1.1077 1.1032 1.5313 1.1044 1.1018 1.5313 1.1017 1.1043 1.1037 1.1028 1.106 1.1029 1.1037 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 6 6 7 5 5 5 9 9 10 5 5 5 11 11 20 5 5 5 12 12 22 6 6 6 24 24 25 6 6 6 27 27 28 7 7 7 13 13 30 8 8 8 14 14 32 1 1 3 2 2 4 1 1 1 17 17 34 2 2 2 18 18 36 15 15 15 38 38 39 16 16 16 41 41 42 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 7 8 8 9 10 19 10 19 19 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 3 11 11 4 12 12 17 34 35 34 35 35 18 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 116.5552 116.5883 115.0891 113.6897 113.6495 111.1112 113.9901 105.3749 111.3141 107.011 107.5554 111.2981 109.2786 112.5753 107.7862 109.2993 106.3765 111.7062 109.2548 112.4191 107.9388 109.3107 105.9564 111.7661 110.2171 110.4217 108.1387 107.3944 108.7988 111.134 111.5129 110.4438 108.1523 107.6873 107.7589 112.0545 112.3991 108.1319 109.087 108.3466 106.5941 112.1884 108.1796 112.324 108.2973 109.1075 106.505 123.1655 110.8708 125.9523 123.1898 110.806 126.002 110.6836 108.5484 103.5467 111.2865 112.1348 110.3279 110.7588 103.5302 108.5075 112.0916 111.3203 110.3159 110.8921 110.7219 109.7501 108.9926 108.2207 108.1856 110.8102 110.9089 109.714 108.9751 108.1326 108.2185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 16 16 14 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 10 10 10 19 19 19 5 5 5 9 9 9 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 30 30 31 31 8 8 32 32 33 33 1 1 1 34 34 34 35 35 35 2 2 2 36 36 36 37 37 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 13 15 15 15 14 14 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 11 17 34 35 4 12 18 36 37 9 10 19 9 10 19 11 20 21 11 20 21 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 1 3 1 3 1 3 2 4 2 4 2 4 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 0.3475 -178.494 -86.1159 36.2946 153.5371 2.6788 -176.813 85.6352 -154.0406 -36.8383 -71.9249 54.8227 172.5181 154.515 -78.7374 38.958 148.1354 29.2085 -88.7548 -78.286 162.7871 44.8239 -80.7792 159.867 42.537 144.9831 25.6292 -91.7008 66.2682 -54.0147 -174.2499 -61.9363 177.7808 57.5457 -179.1915 60.5256 -59.7095 -67.8963 52.86 172.6502 58.7457 179.502 -60.7079 175.6698 -63.5739 56.2162 -173.0068 63.7229 -53.6643 -53.1909 -176.4612 66.1515 62.0274 -61.243 -178.6302 -173.8317 -54.4382 62.8261 -53.7029 65.6907 -177.0451 61.1076 -179.4988 -62.2346 -152.788 28.41 -27.6711 153.5269 87.9958 -90.8062 -151.4585 29.0672 89.217 -90.2574 -26.3285 154.1972 -55.4689 65.6519 -174.9836 -176.2668 -55.1461 64.2185 59.6102 -179.2691 -59.9046 -65.5965 55.5731 175.0725 179.3242 -59.5062 59.9931 55.2236 176.3932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14339999999987 AuxInfo=1/0/N:17,18,9,10,15,16,11,12,7,8,6,13,14,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:12.3,13.3,15.1,16.1/rA:43OOO1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s1s3s11;s2s4s12;s1;s2;s15;s16;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.858332 0.000000 2.263168 8.471488 0.000000 6.687067 2.263376 7.304080 0.000000 4.790101 4.781746 4.313625 4.312218 0.000000 6.040515 5.398650 5.160301 5.292513 1.501013 0.000000 3.689612 5.967170 2.878204 5.058550 1.492488 2.513244 0.000000 5.344095 3.666704 5.216915 2.898333 1.494825 2.492206 2.480349 0.000000 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13235 0.85931 0.94846 0.88155 1.10542 1.11097 1.22631 0.28898 0.27179 0.42983 1.13235 0.85931 0.94919 0.88069 1.01772 1.19402 1.22966 0.16379 0.39886 0.42989 1.13244 0.85924 0.97231 0.83369 1.17743 1.18452 1.05439 0.28551 0.36824 0.35005 1.13244 0.85924 0.97238 0.83285 1.27407 1.08950 1.05292 0.43183 0.27552 0.29729 1.15946 0.83080 0.83007 0.78928 0.89093 0.90187 1.20104 0.04829 0.05618 0.41210 1.17442 0.81413 0.73553 0.53770 0.91442 0.78106 0.87397 0.15120 0.01947 0.04017 1.17433 0.81422 0.72947 0.64524 0.81548 0.90317 0.90993 0.06752 0.14437 0.16534 1.17433 0.81420 0.73083 0.64622 0.84719 0.90068 0.88079 0.08204 0.16771 0.13246 1.17423 0.81426 0.72698 0.68302 0.90807 0.91174 0.90146 0.19350 0.20571 0.19121 1.17422 0.81431 0.72651 0.67731 0.92363 0.91728 0.88578 0.22751 0.21426 0.14496 1.17423 0.81408 0.72536 0.64946 0.86049 0.91722 0.91487 0.12159 0.15497 0.19294 1.17424 0.81410 0.72689 0.64306 0.89481 0.89172 0.90491 0.11440 0.18161 0.17294 1.17458 0.81392 0.80658 0.22869 0.93854 0.78520 0.74688 0.06347 0.06944 0.13062 1.17458 0.81392 0.80747 0.22621 0.82770 0.85928 0.78375 0.05245 0.09701 0.11536 1.17441 0.81421 0.75232 0.58926 0.72711 0.92729 0.93543 0.07465 0.14818 0.12094 1.17441 0.81421 0.75229 0.58917 0.79933 0.82862 0.96204 0.11821 0.07177 0.15238 1.17420 0.81439 0.72819 0.66830 0.92856 0.92663 0.88005 0.21824 0.20852 0.13870 1.17420 0.81439 0.72807 0.66867 0.93511 0.88436 0.91579 0.23002 0.14285 0.19243 0.51426 0.28854 0.51069 0.26336 0.51481 0.27067 0.51045 0.25470 0.51523 0.27300 0.51547 0.27220 0.51191 0.25425 0.51461 0.27171 0.51514 0.25814 0.51632 0.26369 0.51311 0.26723 0.50568 0.24544 0.49996 0.23839 0.50004 0.23758 0.50614 0.24835 0.51190 0.26408 0.51539 0.26596 0.51547 0.26582 0.51175 0.26382 0.51065 0.26038 0.50908 0.23433 0.51119 0.26806 0.50911 0.23468 0.51072 0.26063 0.51111 0.26749 -1.3037 0.2019 -0.8710 1.5808 -100.5119 -105.0106 -111.5564 6.4373 -1.1782 -4.4653 5.1811 0.6824 -5.8635 6.4373 -1.1782 -4.4653 -55.9955 3.7747 37.2001 10.7958 85.0016 -11.4907 14.6357 2.4369 7.7326 7.9969 -6598.5903 -2829.6526 -586.6471 93.9087 16.9649 80.3374 173.4746 118.1165 192.5156 -1531.8390 -1302.4871 -597.5807 -3.1245 50.3601 29.0081 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 0 234.14339999999987 AuxInfo=1/0/N:17,18,9,10,15,16,11,12,7,8,6,13,14,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:12.3,13.3,15.1,16.1/rA:43OOO1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s1s3s11;s2s4s12;s1;s2;s15;s16;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.267145 0.000000 2.334161 8.783891 0.000000 6.726767 2.334765 7.506689 0.000000 4.878259 4.878989 4.351189 4.361104 0.000000 6.154297 5.348720 5.182218 5.307445 1.499633 0.000000 3.719212 6.112269 2.926571 5.140575 1.482115 2.516043 0.000000 5.322035 3.715459 5.281861 2.933027 1.482273 2.496448 2.481196 0.000000 6.412671 6.423181 5.190751 6.585173 2.510296 1.544194 3.143624 3.804947 0.000000 6.719915 6.213637 5.442580 5.945253 2.562452 1.555696 3.040487 3.247971 2.559512 0.000000 2.403238 6.400974 2.473483 5.243221 2.499670 3.797023 1.545289 3.175172 4.170516 4.562465 0.000000 6.242709 2.402361 6.472684 2.473328 2.506578 3.221014 3.757201 1.546144 4.299539 4.281003 4.141828 0.000000 1.398312 7.865683 1.254494 6.518444 3.845897 4.968731 2.541163 4.567424 5.159816 5.467782 1.518873 5.639157 0.000000 6.974091 1.398929 7.524415 1.254246 3.852285 4.599478 4.926443 2.543441 5.786734 5.424065 5.168344 1.518347 6.589952 0.000000 1.497600 9.745352 2.769292 8.121927 6.243921 7.427148 4.962525 6.746498 7.581599 7.851086 3.796892 7.728629 2.463832 8.437576 0.000000 9.244475 1.497345 9.968354 2.771404 6.248807 6.776295 7.386630 4.965915 7.905598 7.525054 7.585149 3.795577 8.990725 2.464570 10.686318 0.000000 2.491497 10.211690 3.339838 8.364556 6.781363 7.936602 5.429043 7.127030 8.288801 8.098296 4.537047 8.269499 3.235532 8.842549 1.531268 11.061238 0.000000 9.313235 2.492415 10.340130 3.358211 6.954322 7.671712 7.992034 5.741599 8.672785 8.588736 7.901740 4.497656 9.256349 3.232830 10.722172 1.531265 11.191237 0.000000 6.948016 4.588083 6.196082 4.963613 2.087810 1.108432 3.413888 2.536964 2.148175 2.165423 4.552179 2.767710 5.859638 4.076895 8.294775 6.025633 8.822873 6.997882 0.000000 4.065343 6.979789 2.640093 6.188398 2.119480 2.573128 1.102824 3.403691 2.720065 2.949360 2.155290 4.594366 2.706972 5.877612 5.117087 8.316931 5.639870 8.951880 3.634421 0.000000 3.878551 6.375006 3.076697 5.115617 2.170648 3.054424 1.115889 2.682574 3.940443 3.066482 2.184707 4.171080 2.805777 5.112676 4.997387 7.535513 5.140175 8.228383 3.912052 1.776337 0.000000 4.604454 4.073303 4.936187 2.654341 2.119994 3.413954 2.517031 1.103728 4.620482 4.040268 2.787951 2.158704 4.071227 2.716712 6.018756 5.129733 6.322631 5.722734 3.612879 3.596397 2.525801 0.000000 6.069633 3.863720 5.840879 3.074834 2.168979 2.676681 3.041861 1.116034 4.183128 2.913236 4.011020 2.185712 5.264113 2.801464 7.421774 4.996381 7.613326 6.004351 2.615682 3.865497 2.900537 1.772288 0.000000 5.908007 7.278536 4.400967 7.166054 2.842052 2.207634 2.918434 4.286057 1.105776 2.846675 3.883945 5.021698 4.584483 6.500514 6.933524 8.744458 7.636577 9.459447 3.089736 2.149638 3.699128 4.918875 4.691006 0.000000 6.364443 6.162052 5.434837 6.498054 2.721604 2.186508 3.479501 3.937101 1.103753 3.518339 4.149810 4.103777 5.237090 5.616330 7.587227 7.656900 8.459229 8.270048 2.485554 3.203649 4.445928 4.709166 4.538118 1.789117 0.000000 7.485080 6.925082 6.128512 7.322601 3.466613 2.190610 4.154067 4.621182 1.105741 2.791029 5.262567 5.008582 6.202626 6.447113 8.613026 8.398465 9.284923 9.260895 2.484177 3.664072 4.835444 5.530926 4.823649 1.782260 1.796528 0.000000 6.282295 7.106220 4.725339 6.588264 2.907086 2.209591 2.825656 3.804192 2.814505 1.105442 4.344182 5.025117 4.967006 6.190926 7.266298 8.409990 7.450797 9.404023 3.096897 2.454255 2.734283 4.386855 3.577468 2.653260 3.836816 3.130443 0.000000 6.850781 5.813823 5.801561 5.354512 2.800629 2.214780 3.294221 2.972017 3.528695 1.105969 4.777671 4.090576 5.711653 4.981156 8.003275 7.000877 8.096040 8.143061 2.545084 3.505331 3.017511 3.681757 2.297109 3.858908 4.373976 3.815124 1.790795 0.000000 7.767882 6.691595 6.374071 6.717044 3.503762 2.200925 4.089397 4.152852 2.819606 1.105598 5.592446 4.966576 6.483299 6.088254 8.873895 7.997485 9.133799 9.144230 2.480643 3.865803 4.159738 5.038114 3.740976 3.215957 3.818143 2.597657 1.785215 1.786456 0.000000 2.456768 5.846135 3.295455 4.446207 2.823333 4.288773 2.214844 2.957453 4.910053 5.067547 1.103597 3.797747 2.149690 4.554613 3.938479 6.896013 4.564434 7.116353 4.861338 3.095976 2.562573 2.250456 3.824164 4.798020 4.823769 5.996020 4.996765 5.072668 6.129801 0.000000 2.883310 6.396100 2.991392 5.572310 2.681331 3.850485 2.163503 3.526155 3.900704 4.902489 1.107837 4.149851 2.143261 5.303985 4.231832 7.646682 5.240345 7.861740 4.518507 2.505268 3.088214 3.340561 4.501514 3.667529 3.612120 4.999708 4.776810 5.282790 5.833464 1.773008 0.000000 5.822738 2.891792 6.248143 2.987110 2.696621 3.593409 3.803250 2.164789 4.349349 4.878523 3.824081 1.107718 5.326587 2.142073 7.318916 4.227459 8.036188 4.578767 3.281392 4.599523 4.427292 2.506163 3.089502 4.999078 3.904148 5.158596 5.503654 4.869535 5.596092 3.472679 3.590575 0.000000 7.100213 2.449560 7.075513 3.296659 2.823385 3.003332 4.258889 2.214353 3.982921 4.092662 4.860698 1.103184 6.362762 2.149186 8.576401 3.936435 9.153144 4.801512 2.218973 4.914707 4.735962 3.098072 2.568658 4.882146 3.783611 4.487900 4.987278 4.009917 4.556268 4.699170 4.758117 1.771553 0.000000 2.124767 10.281163 2.450335 8.807447 6.408579 7.440918 5.077426 7.128348 7.392271 7.842643 4.035513 8.137861 2.582736 9.001372 1.104358 11.322000 2.189111 11.411125 8.377074 4.992900 5.210907 6.535100 7.807850 6.626201 7.417396 8.370987 7.166874 8.129737 8.800990 4.447002 4.334413 7.709930 8.890932 0.000000 2.056610 10.051070 3.759572 8.434010 6.918715 8.175021 5.752439 7.334575 8.306710 8.726631 4.425018 8.161620 3.283090 8.783171 1.101753 10.919264 2.197721 10.800535 8.976160 5.979896 5.868224 6.553699 8.085932 7.714963 8.191410 9.363275 8.211619 8.869644 9.759065 4.407211 4.702472 7.646036 9.050593 1.810754 0.000000 10.203469 2.056162 10.792550 3.756924 6.865090 7.186919 8.103519 5.652312 8.274371 7.890036 8.424160 4.436617 9.865978 3.285161 11.661612 1.101746 12.049144 2.197177 6.318938 8.970676 8.271956 5.968948 5.582500 9.191240 8.036168 8.638782 8.850796 7.381813 8.224457 7.812129 8.443973 4.925108 4.317523 12.254588 11.925558 0.000000 9.155723 2.123967 9.894519 2.443920 6.340151 6.926065 7.358239 4.937808 8.193508 7.489296 7.601525 4.053294 8.933205 2.585611 10.552730 1.104289 10.777231 2.189481 6.261653 8.336774 7.343460 4.974748 4.803850 8.968331 8.069105 8.715705 8.327976 6.827388 8.010394 6.855098 7.819816 4.634517 4.338697 11.243171 10.820832 1.810560 0.000000 2.722067 9.804240 4.016140 7.821002 6.835410 8.089155 5.594287 6.948867 8.614290 8.264399 4.676702 8.038194 3.630934 8.430227 2.183660 10.531683 1.103716 10.615107 8.889043 6.002293 5.217379 6.034328 7.401219 8.077943 8.764359 9.636239 7.722013 8.128939 9.336280 4.444250 5.452518 7.843492 8.993004 3.106289 2.552572 11.550469 10.182382 0.000000 2.799981 10.094591 2.871466 8.279854 6.377278 7.405497 4.958760 6.793477 7.785478 7.391010 4.358833 8.069691 3.056675 8.713740 2.180804 11.002693 1.102780 11.282596 8.342511 5.075736 4.538196 6.076866 7.164950 7.091734 8.088785 8.724665 6.666125 7.385893 8.394117 4.533350 5.174821 7.953910 8.888133 2.510596 3.109690 11.945078 10.687260 1.796260 0.000000 3.446210 11.304397 4.151668 9.437123 7.848592 8.965918 6.470904 8.229559 9.247457 9.087905 5.582437 9.370015 4.212526 9.936947 2.170842 12.133836 1.105984 12.226481 9.878373 6.597639 6.182068 7.428103 8.705007 8.534218 9.420344 10.223123 8.382495 9.107853 10.100144 5.644512 6.221680 9.114745 10.250291 2.554975 2.538239 13.131529 11.838732 1.790183 1.789029 0.000000 8.465020 2.802098 9.659777 2.899776 6.619523 7.525593 7.501833 5.404403 8.532434 8.459806 7.250579 4.306568 8.527479 3.053717 9.834779 2.182040 10.290403 1.102944 6.991542 8.505027 7.714946 5.192767 5.773113 9.219715 8.127359 9.230804 9.177863 8.014399 9.129539 6.382995 7.252386 4.269248 4.848342 10.572634 9.862187 3.110255 2.512992 9.677900 10.445362 11.302646 0.000000 9.530871 2.724415 10.522920 4.038359 7.076354 7.724799 8.184677 6.022126 8.563348 8.782756 8.052472 4.623324 9.443823 3.628485 10.958993 2.183861 11.564162 1.103704 7.005408 9.077165 8.559527 6.107901 6.403935 9.387506 8.043084 9.115939 9.617937 8.463303 9.288055 7.345569 7.860192 4.524892 4.789364 11.583745 11.004139 2.551525 3.106711 11.059450 11.679841 12.598558 1.796189 0.000000 10.223725 3.446483 11.328188 4.166087 7.999137 8.706630 9.010076 6.735730 9.745777 9.555510 8.911396 5.549928 10.230303 4.210004 11.599405 2.170328 12.006458 1.105920 8.015688 9.990711 9.184320 6.670852 6.916151 10.537865 9.363276 10.312845 10.380507 9.046867 10.092450 8.081817 8.910561 5.674724 5.837230 12.335335 11.642390 2.537568 2.554127 11.366696 12.121967 13.022508 1.788511 1.790097 0.000000 0.4565930 0.1551483 0.1233608 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= 221 221 221 221 221 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 10476 LenP2D= 32369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.30D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -864.431862639081 -864.594362863422 -0.162500224342 -864.720919978664 -0.126557115242 -863.897129669495 0.823790309169 -864.826264339617 -0.929134670123 -864.894557712076 -0.068293372458 -864.906627359600 -0.012069647524 -864.906865736906 -0.000238377306 -864.906881398658 -0.000015661753 -864.906883915814 -0.000002517156 -864.906806764710 0.000077151104 -864.906806925688 -0.000000160978 -864.906806918778 0.000000006910 -864.906807074495 -0.000000155717 -864.906807080235 -0.000000005740 -864.906807080421 -0.000000000186 -864.906807080435 -0.000000000015 -864.906807080 17 8.614602423050e+02 -4.752370017937e+03 1.659875795031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.12908517e-01 7.94233634e-02 -3.42669445e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 7 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 1 -0.014901895 0.011909116 -0.009728568 -0.005773982 -0.015557053 -0.013246480 0.045417854 -0.042774279 0.029801141 0.019959383 0.047051562 0.047034942 0.002707947 0.000450111 0.016041093 -0.004829118 0.001962505 -0.007031091 -0.001206046 -0.006761921 -0.009149166 0.004652559 0.002344431 -0.011167278 -0.002658467 -0.001630805 -0.004594513 -0.001278657 -0.001945514 0.003603023 -0.009888881 -0.006021074 0.001976831 0.007320675 -0.005683695 -0.001050066 -0.038052325 0.033708644 -0.024093961 -0.015342111 -0.040533734 -0.037353261 0.001990609 0.003863044 -0.009658033 -0.009133955 -0.004544430 0.000746148 0.004240049 0.000718858 0.009799459 0.003131368 0.010215085 -0.001656056 0.008931018 0.001857878 0.001025217 -0.005154816 0.007046802 0.000192582 -0.000781776 0.000461555 0.001444851 -0.001034456 -0.005639430 -0.003208640 0.000267275 -0.000958390 0.000430587 0.005145445 -0.000523061 0.002537506 -0.002487558 0.002490027 -0.003412138 -0.001508446 -0.007228629 0.001025333 0.006935360 0.001411764 -0.000651070 -0.004103270 0.003719693 0.004901595 -0.002441125 -0.006584339 0.000093148 0.004666746 -0.001754239 0.000542221 0.002764754 -0.001810592 0.005204478 0.000696530 0.000930774 0.006377366 -0.000450974 0.004947596 0.002521376 0.002900068 0.001658108 0.000209893 0.007362438 0.000169513 0.001864023 -0.002776570 0.006431736 0.002874049 -0.002213691 0.002276446 -0.000008039 -0.003566078 0.003791388 -0.001445710 0.000728864 -0.002327697 0.000016514 0.005457255 0.002854636 -0.001697458 0.001096150 0.000123454 0.002263836 -0.001265385 -0.003005431 -0.004380888 -0.005522765 0.002889585 0.001005204 0.047051562 0.012199588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -864.922852896655 -864.922911084997 -0.000058188342 -864.922986321238 -0.000075236242 -864.922985955154 0.000000366084 -864.922986559302 -0.000000604148 -864.922986629797 -0.000000070495 -864.922986661577 -0.000000031780 -864.922986663138 -0.000000001561 -864.922986663210 -0.000000000073 -864.922986663224 -0.000000000014 -864.922986663225 -0.000000000001 -864.922986663 11 8.606857708484e+02 -4.708153172419e+03 1.638255956169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 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 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 -18.802234 -18.800042 -18.758157 -18.755970 -13.984782 -10.026450 -10.024330 -9.955064 -9.953116 -9.927688 -9.921352 -9.919068 -9.908438 -9.906184 -9.894095 -9.891760 -9.880867 -9.878706 -1.002580 -1.000517 -0.926149 -0.923899 -0.835487 -0.720983 -0.716325 -0.697626 -0.690429 -0.664457 -0.614345 -0.609163 -0.589544 -0.564388 -0.554587 -0.498748 -0.490798 -0.487115 -0.454014 -0.451099 -0.435193 -0.430055 -0.417926 -0.414792 -0.406652 -0.402248 -0.393429 -0.387132 -0.383744 -0.377001 -0.369883 -0.360653 -0.355216 -0.349402 -0.344510 -0.342226 -0.333582 -0.331957 -0.325463 -0.321062 -0.319387 -0.307885 -0.305422 -0.297255 -0.292041 -0.290647 -0.286478 -0.280962 -0.254303 -0.252148 -0.226225 -0.224012 -0.159446 -0.043840 -0.041670 0.054529 0.056094 0.075029 0.083586 0.092120 0.099161 0.099638 0.102871 0.105099 0.106736 0.113023 0.121313 0.128037 0.128601 0.137577 0.142215 0.151536 0.154278 0.156258 0.159159 0.163306 0.165841 0.168388 0.172055 0.173689 0.180328 0.187108 0.188414 0.192549 0.194070 0.196511 0.199857 0.204385 0.204971 0.208093 0.220579 0.227103 0.233537 0.239240 0.248695 0.256293 0.257320 0.261934 0.264692 0.272543 0.276443 0.279704 0.288676 0.295534 0.299429 0.302303 0.309529 0.313098 0.327276 0.328272 0.330965 0.349726 0.354018 0.357026 0.370427 0.376879 0.394379 0.397295 0.408510 0.414621 0.426746 0.434240 0.437287 0.446347 0.457768 0.473383 0.480917 0.489744 0.493448 0.506566 0.513785 0.520532 0.534859 0.553068 0.569239 0.577948 0.641163 0.667468 0.691448 0.717118 0.726191 0.774624 0.794728 0.806027 0.808456 0.811938 0.815855 0.826808 0.842523 0.864194 0.865572 0.882116 0.891697 0.902667 0.909583 0.920765 0.937416 0.948874 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13243 0.85925 0.95351 0.89720 1.08261 1.08549 1.23989 0.29236 0.26320 0.45984 1.13243 0.85925 0.95353 0.89696 0.99097 1.18159 1.23528 0.16081 0.40045 0.45572 1.13253 0.85917 0.97545 0.85516 1.18182 1.17113 1.02497 0.31884 0.36072 0.37312 1.13253 0.85916 0.97569 0.85489 1.28219 1.06927 1.02620 0.44555 0.26473 0.34052 1.15935 0.83094 0.82121 0.77206 0.89409 0.89728 1.22765 0.04559 0.04789 0.42961 1.17442 0.81414 0.73502 0.54135 0.91914 0.78300 0.86526 0.14866 0.01206 0.04067 1.17432 0.81424 0.73025 0.63723 0.81327 0.91258 0.90739 0.05904 0.14687 0.16011 1.17432 0.81421 0.73116 0.63863 0.84770 0.89434 0.89006 0.06743 0.15214 0.15341 1.17426 0.81428 0.72601 0.68954 0.91026 0.89842 0.89617 0.20939 0.18536 0.18806 1.17426 0.81433 0.72494 0.68814 0.91671 0.91096 0.87753 0.22189 0.21940 0.14759 1.17424 0.81409 0.72658 0.65362 0.84879 0.92606 0.91356 0.10990 0.16215 0.18141 1.17425 0.81412 0.72800 0.64467 0.88559 0.89353 0.90894 0.10459 0.17603 0.17812 1.17469 0.81394 0.80758 0.26313 0.92137 0.78032 0.71813 0.05683 0.05126 0.15497 1.17469 0.81394 0.80812 0.25953 0.81635 0.85668 0.74693 0.03686 0.08647 0.14220 1.17445 0.81421 0.75079 0.60567 0.69413 0.94947 0.92925 0.07346 0.15496 0.11828 1.17444 0.81420 0.75066 0.60568 0.80872 0.82797 0.93655 0.12022 0.09637 0.12911 1.17423 0.81440 0.72808 0.67360 0.92033 0.92858 0.86897 0.20667 0.21961 0.12991 1.17423 0.81441 0.72795 0.67411 0.93249 0.89369 0.89156 0.22869 0.16556 0.16208 0.52083 0.28289 0.51492 0.25138 0.51344 0.28247 0.51484 0.24974 0.51356 0.28208 0.51157 0.27746 0.50974 0.26127 0.51001 0.28330 0.51126 0.26802 0.51158 0.27134 0.50948 0.27534 0.50935 0.24794 0.50322 0.24370 0.50332 0.24275 0.50968 0.25048 0.51038 0.25669 0.51607 0.26128 0.51616 0.26109 0.51017 0.25582 0.50857 0.26339 0.50849 0.24173 0.50716 0.27714 0.50848 0.24284 0.50863 0.26395 0.50715 0.27584 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 O O O O N 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 H -0.265788 -0.266985 -0.252905 -0.250739 -0.125665 -0.033722 -0.355312 -0.363408 -0.691751 -0.695758 -0.510398 -0.507835 0.257787 0.258229 -0.264670 -0.263916 -0.664380 -0.664774 0.196281 0.233699 0.204088 0.235418 0.204354 0.210972 0.228993 0.206686 0.220724 0.217080 0.215181 0.242717 0.253078 0.253931 0.239839 0.232922 0.222650 0.222749 0.234012 0.228038 0.249777 0.215696 0.248671 0.227423 0.217012 0.00000 -5.89154401e-01 1.38872301e-01 -1.94343708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4975 0.3530 -0.4940 1.6159 -95.4340 -107.8849 -110.5188 8.0142 -0.6907 -3.9037 9.1786 -3.2723 -5.9063 8.0142 -0.6907 -3.9037 -67.7320 -2.2769 43.9017 11.6381 106.9791 3.0492 8.5791 3.6890 12.0323 4.1949 -7043.8337 -2704.7507 -563.5147 107.1244 -18.6746 78.3920 124.8479 84.0850 151.9367 -1627.0728 -1416.6533 -571.5798 -11.8700 34.3076 15.4050 0 -864.9229867 2.014E-9 9.569E-6 6.824051,-2.4328973,-4.3911537,5.9583958,-0.5134855,-2.9023182 C01 [X(C13H25N1O4)] -0.5891544 0.1388723 -0.1943437 @ -0.000014820 -0.000005863 0.000002271 0.000023532 -0.000005555 -0.000002387 0.000012874 -0.000010128 -0.000006137 0.000001466 0.000006527 0.000023004 0.000000357 -0.000014279 0.000006679 0.000005924 0.000005280 0.000000165 0.000007880 0.000000293 -0.000014695 -0.000016427 0.000004780 -0.000006229 -0.000004204 -0.000003526 0.000005620 -0.000002551 0.000000692 0.000001200 -0.000001322 0.000000373 -0.000012740 0.000025298 0.000027711 0.000020341 -0.000011937 0.000025217 0.000015466 -0.000014866 -0.000003088 -0.000038584 0.000025950 -0.000001905 -0.000010841 -0.000013383 0.000021996 0.000002935 -0.000017728 0.000016371 -0.000017146 0.000009539 -0.000016712 0.000008384 0.000004310 -0.000001384 0.000003701 -0.000003974 0.000005909 0.000000464 -0.000003056 0.000002497 0.000006082 0.000006162 -0.000004197 0.000004300 -0.000002198 0.000000274 -0.000003930 -0.000003249 0.000000706 0.000000782 -0.000000599 -0.000001583 -0.000001185 0.000000556 -0.000002660 0.000001343 0.000002953 0.000002676 -0.000000160 -0.000000161 0.000003786 0.000004319 -0.000000413 -0.000001752 0.000004053 0.000002536 0.000000609 0.000002398 0.000000471 -0.000011349 0.000001666 -0.000016890 -0.000007701 -0.000001677 -0.000001434 -0.000011834 0.000008750 0.000003476 0.000001683 -0.000001821 -0.000005369 -0.000005376 -0.000005239 -0.000002400 0.000001768 0.000000868 0.000000674 -0.000002964 0.000001682 0.000002399 -0.000004888 -0.000002643 0.000000231 -0.000008368 0.000003611 0.000004568 -0.000009667 -0.000000230 -0.000001188 0.000009200 -0.000008303 -0.000001903 -0.000001451 -0.000000930 -0.000001085 -0.000002120 0.000004795 234.14339999999987 AuxInfo=1/0/N:17,18,9,10,15,16,11,12,7,8,6,13,14,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:12.3,13.3,15.1,16.1/rA:43OOO1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s1s3s11;s2s4s12;s1;s2;s15;s16;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000289916 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:17,18,9,10,15,16,11,12,7,8,6,13,14,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:12.3,13.3,15.1,16.1/rA:43OOO1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s1s3s11;s2s4s12;s1;s2;s15;s16;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-983.inp" -scrdir="/scratch/" chk=000289916-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289916 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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 (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| 0.000402 0.000073 0.091463 0.026351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.214682e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1344.2884626490 230 532 230 71 71 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 43 43 43 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 0 234.14339999999987 AuxInfo=1/0/N:17,18,9,10,15,16,11,12,7,8,6,13,14,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:12.3,13.3,15.1,16.1/rA:43OOO1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s1s3s11;s2s4s12;s1;s2;s15;s16;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.267145 0.000000 2.334162 8.783890 0.000000 6.726767 2.334764 7.506689 0.000000 4.878258 4.878988 4.351189 4.361104 0.000000 6.154296 5.348720 5.182217 5.307445 1.499633 0.000000 3.719212 6.112269 2.926571 5.140575 1.482115 2.516043 0.000000 5.322036 3.715459 5.281862 2.933026 1.482273 2.496448 2.481197 0.000000 6.412671 6.423181 5.190751 6.585173 2.510297 1.544194 3.143624 3.804947 0.000000 6.719916 6.213637 5.442580 5.945254 2.562453 1.555696 3.040488 3.247972 2.559512 0.000000 2.403238 6.400974 2.473482 5.243221 2.499670 3.797023 1.545289 3.175172 4.170517 4.562466 0.000000 6.242709 2.402360 6.472684 2.473328 2.506578 3.221014 3.757202 1.546144 4.299539 4.281003 4.141829 0.000000 1.398313 7.865683 1.254494 6.518444 3.845896 4.968730 2.541163 4.567424 5.159816 5.467782 1.518873 5.639157 0.000000 6.974091 1.398929 7.524415 1.254246 3.852284 4.599477 4.926443 2.543440 5.786734 5.424065 5.168345 1.518347 6.589952 0.000000 1.497601 9.745352 2.769293 8.121928 6.243921 7.427148 4.962525 6.746499 7.581600 7.851087 3.796892 7.728630 2.463832 8.437577 0.000000 9.244474 1.497345 9.968354 2.771403 6.248807 6.776295 7.386630 4.965914 7.905598 7.525055 7.585149 3.795577 8.990725 2.464570 10.686318 0.000000 2.491497 10.211689 3.339839 8.364556 6.781362 7.936602 5.429043 7.127030 8.288801 8.098296 4.537047 8.269499 3.235532 8.842549 1.531268 11.061238 0.000000 9.313235 2.492416 10.340130 3.358211 6.954323 7.671713 7.992035 5.741599 8.672786 8.588737 7.901740 4.497657 9.256350 3.232831 10.722173 1.531264 11.191237 0.000000 6.948016 4.588083 6.196082 4.963613 2.087810 1.108432 3.413888 2.536964 2.148174 2.165423 4.552180 2.767710 5.859638 4.076895 8.294775 6.025633 8.822872 6.997883 0.000000 4.065343 6.979789 2.640092 6.188399 2.119480 2.573128 1.102824 3.403692 2.720066 2.949360 2.155290 4.594366 2.706972 5.877612 5.117087 8.316931 5.639870 8.951881 3.634421 0.000000 3.878551 6.375006 3.076697 5.115617 2.170647 3.054424 1.115889 2.682574 3.940443 3.066482 2.184706 4.171080 2.805776 5.112675 4.997387 7.535512 5.140175 8.228384 3.912051 1.776337 0.000000 4.604454 4.073303 4.936186 2.654341 2.119994 3.413954 2.517031 1.103729 4.620482 4.040268 2.787951 2.158705 4.071227 2.716713 6.018756 5.129733 6.322631 5.722735 3.612880 3.596397 2.525801 0.000000 6.069634 3.863720 5.840879 3.074834 2.168979 2.676681 3.041862 1.116034 4.183127 2.913235 4.011020 2.185712 5.264113 2.801464 7.421775 4.996382 7.613326 6.004352 2.615681 3.865497 2.900537 1.772289 0.000000 5.908007 7.278536 4.400966 7.166054 2.842052 2.207633 2.918434 4.286057 1.105776 2.846675 3.883945 5.021698 4.584483 6.500513 6.933524 8.744458 7.636577 9.459447 3.089735 2.149638 3.699128 4.918875 4.691005 0.000000 6.364443 6.162052 5.434837 6.498055 2.721605 2.186508 3.479501 3.937101 1.103753 3.518339 4.149811 4.103777 5.237090 5.616330 7.587227 7.656901 8.459229 8.270049 2.485554 3.203650 4.445928 4.709167 4.538118 1.789117 0.000000 7.485080 6.925081 6.128512 7.322601 3.466613 2.190610 4.154067 4.621182 1.105741 2.791029 5.262568 5.008582 6.202626 6.447113 8.613026 8.398465 9.284923 9.260895 2.484176 3.664072 4.835444 5.530927 4.823648 1.782260 1.796528 0.000000 6.282295 7.106220 4.725339 6.588264 2.907086 2.209590 2.825657 3.804192 2.814504 1.105442 4.344182 5.025116 4.967006 6.190926 7.266298 8.409990 7.450797 9.404023 3.096896 2.454255 2.734283 4.386855 3.577468 2.653260 3.836816 3.130443 0.000000 6.850781 5.813823 5.801560 5.354512 2.800628 2.214780 3.294222 2.972017 3.528695 1.105969 4.777671 4.090575 5.711653 4.981155 8.003275 7.000877 8.096040 8.143061 2.545084 3.505331 3.017511 3.681757 2.297109 3.858908 4.373976 3.815124 1.790795 0.000000 7.767882 6.691595 6.374071 6.717044 3.503762 2.200925 4.089398 4.152852 2.819606 1.105598 5.592447 4.966576 6.483299 6.088254 8.873896 7.997486 9.133799 9.144231 2.480643 3.865803 4.159738 5.038114 3.740976 3.215957 3.818143 2.597657 1.785215 1.786457 0.000000 2.456767 5.846135 3.295454 4.446208 2.823332 4.288772 2.214844 2.957453 4.910053 5.067547 1.103597 3.797748 2.149690 4.554613 3.938479 6.896014 4.564433 7.116354 4.861338 3.095976 2.562572 2.250456 3.824164 4.798019 4.823769 5.996020 4.996764 5.072667 6.129801 0.000000 2.883309 6.396100 2.991392 5.572310 2.681331 3.850486 2.163503 3.526156 3.900705 4.902490 1.107838 4.149851 2.143261 5.303985 4.231832 7.646682 5.240345 7.861740 4.518507 2.505269 3.088215 3.340561 4.501515 3.667529 3.612121 4.999708 4.776810 5.282791 5.833465 1.773008 0.000000 5.822738 2.891792 6.248142 2.987111 2.696621 3.593408 3.803250 2.164789 4.349348 4.878523 3.824081 1.107719 5.326587 2.142074 7.318916 4.227459 8.036187 4.578768 3.281392 4.599523 4.427292 2.506163 3.089502 4.999077 3.904148 5.158596 5.503653 4.869535 5.596092 3.472680 3.590575 0.000000 7.100213 2.449560 7.075513 3.296658 2.823385 3.003331 4.258888 2.214353 3.982920 4.092662 4.860698 1.103183 6.362761 2.149186 8.576401 3.936436 9.153144 4.801513 2.218974 4.914707 4.735962 3.098072 2.568658 4.882145 3.783611 4.487899 4.987277 4.009916 4.556268 4.699170 4.758117 1.771553 0.000000 2.124768 10.281162 2.450335 8.807447 6.408579 7.440917 5.077426 7.128348 7.392271 7.842643 4.035512 8.137861 2.582736 9.001373 1.104358 11.322000 2.189112 11.411125 8.377073 4.992900 5.210907 6.535099 7.807850 6.626201 7.417395 8.370987 7.166874 8.129737 8.800990 4.447002 4.334413 7.709930 8.890931 0.000000 2.056611 10.051071 3.759572 8.434010 6.918715 8.175021 5.752439 7.334576 8.306711 8.726632 4.425018 8.161621 3.283090 8.783172 1.101753 10.919264 2.197721 10.800536 8.976160 5.979897 5.868224 6.553699 8.085933 7.714963 8.191411 9.363276 8.211620 8.869645 9.759066 4.407211 4.702472 7.646036 9.050593 1.810754 0.000000 10.203469 2.056162 10.792549 3.756924 6.865089 7.186918 8.103519 5.652311 8.274370 7.890036 8.424160 4.436617 9.865978 3.285161 11.661612 1.101746 12.049143 2.197177 6.318938 8.970676 8.271955 5.968948 5.582500 9.191239 8.036168 8.638782 8.850795 7.381813 8.224457 7.812129 8.443973 4.925108 4.317523 12.254587 11.925559 0.000000 9.155722 2.123967 9.894519 2.443920 6.340150 6.926065 7.358239 4.937808 8.193508 7.489296 7.601525 4.053294 8.933205 2.585611 10.552731 1.104289 10.777230 2.189481 6.261653 8.336774 7.343460 4.974748 4.803850 8.968331 8.069106 8.715705 8.327975 6.827388 8.010395 6.855098 7.819816 4.634517 4.338697 11.243171 10.820833 1.810560 0.000000 2.722068 9.804240 4.016141 7.821003 6.835410 8.089155 5.594287 6.948867 8.614290 8.264400 4.676702 8.038195 3.630934 8.430228 2.183660 10.531683 1.103715 10.615107 8.889043 6.002294 5.217379 6.034328 7.401219 8.077943 8.764359 9.636240 7.722014 8.128939 9.336280 4.444250 5.452518 7.843492 8.993004 3.106289 2.552573 11.550469 10.182383 0.000000 2.799981 10.094590 2.871466 8.279854 6.377277 7.405496 4.958760 6.793477 7.785478 7.391010 4.358832 8.069691 3.056675 8.713739 2.180804 11.002693 1.102780 11.282596 8.342511 5.075736 4.538196 6.076866 7.164950 7.091734 8.088785 8.724665 6.666125 7.385893 8.394117 4.533350 5.174821 7.953910 8.888133 2.510597 3.109690 11.945077 10.687260 1.796260 0.000000 3.446210 11.304396 4.151669 9.437123 7.848591 8.965917 6.470903 8.229559 9.247457 9.087905 5.582436 9.370015 4.212526 9.936947 2.170842 12.133836 1.105984 12.226481 9.878373 6.597638 6.182068 7.428103 8.705007 8.534218 9.420344 10.223123 8.382495 9.107853 10.100144 5.644511 6.221680 9.114745 10.250290 2.554975 2.538239 13.131529 11.838732 1.790183 1.789029 0.000000 8.465019 2.802098 9.659776 2.899775 6.619523 7.525592 7.501833 5.404402 8.532434 8.459805 7.250579 4.306568 8.527478 3.053716 9.834778 2.182039 10.290402 1.102944 6.991542 8.505027 7.714945 5.192767 5.773113 9.219714 8.127359 9.230804 9.177863 8.014398 9.129539 6.382995 7.252385 4.269248 4.848342 10.572634 9.862187 3.110255 2.512992 9.677900 10.445362 11.302646 0.000000 9.530870 2.724414 10.522919 4.038358 7.076354 7.724798 8.184677 6.022125 8.563347 8.782756 8.052472 4.623324 9.443823 3.628485 10.958993 2.183860 11.564162 1.103705 7.005408 9.077165 8.559526 6.107901 6.403934 9.387505 8.043084 9.115938 9.617936 8.463302 9.288055 7.345569 7.860191 4.524892 4.789363 11.583744 11.004138 2.551525 3.106711 11.059450 11.679840 12.598557 1.796189 0.000000 10.223725 3.446483 11.328188 4.166087 7.999137 8.706630 9.010076 6.735730 9.745777 9.555510 8.911397 5.549928 10.230303 4.210005 11.599405 2.170327 12.006458 1.105920 8.015688 9.990712 9.184320 6.670852 6.916151 10.537865 9.363277 10.312845 10.380506 9.046867 10.092450 8.081818 8.910562 5.674725 5.837230 12.335335 11.642391 2.537568 2.554127 11.366697 12.121967 13.022508 1.788511 1.790098 0.000000 C13H25NO4 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 0 234.14339999999987 AuxInfo=1/0/N:17,18,9,10,15,16,11,12,7,8,6,13,14,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:12.3,13.3,15.1,16.1/rA:43OOO1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s1s3s11;s2s4s12;s1;s2;s15;s16;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4565930 0.1551483 0.1233608 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= 12561 NPrTT= 62581 LenC2= 10476 LenP2D= 32369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.30D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -864.446430459208 -864.595948077474 -0.149517618266 -864.656519338874 -0.060571261400 -864.100002017748 0.556517321127 -864.882614235797 -0.782612218049 -864.921005194775 -0.038390958978 -864.922969075178 -0.001963880403 -864.923032939683 -0.000063864505 -864.923045234473 -0.000012294789 -864.922953799569 0.000091434903 -864.922953044146 0.000000755423 -864.922954095013 -0.000001050867 -864.922954100689 -0.000000005677 -864.922954124504 -0.000000023815 -864.922954125424 -0.000000000920 -864.922954125455 -0.000000000031 -864.922954125474 -0.000000000019 -864.922954125 17 8.606858541112e+02 -4.708153299155e+03 1.638256028269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 402653184 MDV= 49609806 LenX= 49609806 LenY= 49556465 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= 26565 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038530. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.72D+02 5.61D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.32D+02 4.00D+00. 129 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.90D-01 3.75D-02. 129 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.78D-05 6.18D-04. 60 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.89D-09 3.81D-06. 3 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.44D-13 2.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 579 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.970 1.048 169.966 -4.120 -2.023 130.275 272.908 -0.479 274.563 -15.270 -11.316 217.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2741.700S 2018-04-13T01:34:37.000+02:00 -18.80224 -18.80003 -18.75815 -18.75597 -13.98479 -10.02645 -10.02433 -9.95506 -9.95311 -9.92768 -9.92135 -9.91908 -9.90844 -9.90619 -9.89409 -9.89176 -9.88087 -9.87871 -1.00258 -1.00051 -0.92615 -0.92390 -0.83549 -0.72099 -0.71632 -0.69762 -0.69043 -0.66446 -0.61435 -0.60916 -0.58954 -0.56439 -0.55459 -0.49875 -0.49080 -0.48712 -0.45402 -0.45110 -0.43519 -0.43005 -0.41792 -0.41479 -0.40665 -0.40225 -0.39343 -0.38713 -0.38374 -0.37700 -0.36988 -0.36065 -0.35522 -0.34940 -0.34451 -0.34223 -0.33358 -0.33196 -0.32546 -0.32106 -0.31939 -0.30788 -0.30542 -0.29726 -0.29204 -0.29065 -0.28648 -0.28096 -0.25430 -0.25214 -0.22622 -0.22401 -0.15944 -0.04384 -0.04167 0.05453 0.05610 0.07503 0.08359 0.09213 0.09917 0.09964 0.10287 0.10510 0.10674 0.11302 0.12131 0.12803 0.12859 0.13758 0.14221 0.15154 0.15428 0.15627 0.15917 0.16331 0.16584 0.16839 0.17206 0.17369 0.18033 0.18711 0.18840 0.19255 0.19407 0.19651 0.19986 0.20439 0.20497 0.20809 0.22059 0.22711 0.23355 0.23925 0.24870 0.25631 0.25735 0.26194 0.26469 0.27256 0.27646 0.27970 0.28868 0.29554 0.29943 0.30230 0.30954 0.31310 0.32729 0.32828 0.33097 0.34973 0.35402 0.35703 0.37043 0.37690 0.39439 0.39731 0.40852 0.41463 0.42675 0.43425 0.43728 0.44635 0.45777 0.47339 0.48091 0.48975 0.49344 0.50658 0.51379 0.52053 0.53486 0.55305 0.56923 0.57795 0.64116 0.66747 0.69145 0.71711 0.72617 0.77463 0.79472 0.80606 0.80845 0.81193 0.81586 0.82679 0.84252 0.86419 0.86557 0.88210 0.89169 0.90267 0.90958 0.92077 0.93742 0.94887 0.94972 0.96590 0.99166 1.01315 1.01792 1.02891 1.03393 1.05003 1.06103 1.07671 1.08318 1.08582 1.08850 1.10423 1.11193 1.12057 1.13201 1.14124 1.14541 1.15053 1.17561 1.19888 1.22649 1.23034 1.23539 1.26413 1.29165 1.32539 1.35013 1.43877 1.49204 1.54913 1.66602 1.66638 1.72916 1.73888 22.38846 22.40834 22.48589 22.48874 22.51344 22.57516 22.59038 22.61262 22.61465 22.64715 22.65102 22.66457 22.67890 31.56056 41.50682 41.50998 41.54935 41.55205 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 O O O O N 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 H -0.265810 -0.267011 -0.252942 -0.250744 -0.125713 -0.033564 -0.355412 -0.363414 -0.691817 -0.695818 -0.510448 -0.507789 0.257880 0.258214 -0.264576 -0.263876 -0.664307 -0.664680 0.196277 0.233698 0.204112 0.235438 0.204369 0.210977 0.229021 0.206674 0.220727 0.217087 0.215190 0.242729 0.253088 0.253939 0.239825 0.232889 0.222611 0.222748 0.233979 0.228008 0.249747 0.215666 0.248636 0.227396 0.216998 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 O O O O N C C C C C C C C C C C C C -0.265810 -0.267011 -0.252942 -0.250744 -0.125713 0.162713 0.082397 0.076394 -0.045146 -0.042813 -0.014631 -0.014026 0.257880 0.258214 0.190923 0.192851 0.029114 0.028350 0.00000 5.84341103e-01 -1.61515258e-01 -1.90989479e-01 1.92970390e+02 1.04787565e+00 1.69965961e+02 -4.12007628e+00 -2.02309412e+00 1.30275165e+02 -17.2242 -16.0371 -3.2229 -0.0011 -0.0007 -0.0007 2.1973 10.2523 17.4093 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.0894 -12.8230 17.3852 29.3852 41.3621 50.6171 66.5674 67.5857 71.0478 82.8653 101.5081 131.2317 151.8002 171.3193 187.6958 198.6863 213.9233 219.5518 222.4023 253.9769 273.2417 301.3245 314.5290 341.5245 362.2535 387.3215 417.3603 439.4409 467.6253 475.7406 540.4574 574.3807 588.6548 651.0592 671.6375 733.6556 769.5610 778.1298 787.5584 801.6187 816.2482 818.9781 869.5010 901.0795 904.1478 906.8236 930.6444 977.5850 1008.5370 1011.8875 1027.2295 1047.9018 1063.9969 1088.5909 1089.8865 1095.9116 1097.5769 1124.6463 1129.1046 1145.1472 1155.3834 1155.9073 1159.9348 1170.6397 1210.7197 1222.9927 1274.5072 1277.3453 1277.8853 1294.1442 1302.4854 1307.7533 1313.3242 1353.9374 1354.9247 1368.8602 1369.5191 1375.0763 1381.8096 1388.6744 1390.2794 1391.8720 1442.3489 1445.2725 1455.5384 1456.3846 1459.0066 1461.9918 1462.5691 1465.0050 1474.2712 1480.0612 1481.0520 1484.2408 1484.8755 1486.7085 1634.1829 1635.7699 2890.3944 2898.4061 2975.2180 2981.7105 2989.4919 2992.4647 2992.7381 3000.6905 3002.3211 3027.5643 3028.8462 3052.9061 3061.1537 3068.9537 3071.0989 3076.8625 3080.2164 3082.9674 3087.6096 3088.0297 3091.1340 3092.1714 3092.4970 3118.4325 3118.5693 3.8346 4.0936 4.1612 3.2905 3.1767 3.6763 4.0084 2.4825 3.0680 3.2667 2.7306 2.7396 2.7805 2.7122 1.1591 2.9874 1.3094 1.3950 1.0940 2.5976 2.1340 2.5834 2.8736 3.8132 3.0198 2.9024 3.1148 3.0090 3.0025 3.2594 2.6029 3.2249 3.2316 4.1362 3.7017 2.8835 1.5109 1.4637 1.7186 1.5940 1.7527 2.0031 2.6907 3.2403 2.9521 1.3661 1.3771 2.3611 2.7996 2.7912 2.5497 2.2687 3.1535 2.3402 2.3285 2.1747 2.1327 2.3034 2.5386 2.6842 1.6883 1.6829 1.8706 1.5829 1.8488 1.7674 1.2276 1.1183 1.1196 1.1990 1.5852 1.4014 1.4038 1.2804 1.2901 1.2605 1.3529 1.3341 1.3890 1.2325 1.2342 1.2390 1.0885 1.0829 1.0935 1.0921 1.0587 1.0433 1.0445 1.0558 1.0622 1.0680 1.0670 1.0512 1.0506 1.0573 8.9030 8.9142 1.0716 1.0717 1.0350 1.0358 1.0842 1.0360 1.0359 1.0631 1.0633 1.0595 1.0594 1.0885 1.0899 1.0992 1.0995 1.0985 1.0970 1.0949 1.0973 1.0975 1.0998 1.1031 1.1033 1.1061 1.1058 0.0006 0.0004 0.0007 0.0017 0.0032 0.0055 0.0105 0.0067 0.0091 0.0132 0.0166 0.0278 0.0377 0.0469 0.0241 0.0695 0.0353 0.0396 0.0319 0.0987 0.0939 0.1382 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