Gaussian 09 GINC-KIMIK2075 CBGUSER 000219495 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:6,7,8,14,15,16,9,10,5,13,11,3,12,4,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:11.3,15.1/rA:44OO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s3;s4;s4;s1s2s4;;s1s12;s12;s12;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26673.inp" -scrdir="/scratch/" chk=000219495.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219495 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 16 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 13 13 14 14 14 15 15 15 16 16 16 11 13 11 5 6 7 8 5 9 10 11 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 13 14 15 16 34 35 36 37 38 39 40 41 42 43 44 1.3775 1.459 1.2089 1.5553 1.5477 1.5419 1.5341 1.544 1.5301 1.5411 1.5445 1.1087 1.1128 1.0937 1.0947 1.0947 1.0935 1.0951 1.0939 1.094 1.1001 1.1038 1.103 1.0947 1.0969 1.095 1.096 1.0983 1.5507 1.5405 1.5361 1.5343 1.103 1.1046 1.0943 1.0958 1.0949 1.0943 1.0936 1.0982 1.0956 1.0935 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 11 5 5 5 6 6 7 5 5 5 9 9 10 3 3 3 4 4 17 3 3 3 19 19 20 3 3 3 22 22 23 3 3 3 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 1 1 2 13 13 13 14 14 15 1 1 1 12 12 34 12 12 12 36 36 37 12 12 12 39 39 40 12 12 12 42 42 43 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 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 13 6 7 8 7 8 8 9 10 11 10 11 11 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 4 4 14 15 16 15 16 16 12 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 118.7011 107.2699 110.5264 112.6097 108.1342 108.5621 109.5962 114.1528 109.1037 109.4737 109.4181 107.8579 106.5579 119.8794 107.6393 108.4612 107.9876 106.9758 104.944 111.755 111.5631 111.1436 107.7826 107.2513 107.1077 111.9621 111.1147 111.6736 107.0497 107.509 107.2743 111.5927 111.9559 111.6431 107.1212 107.1859 107.0542 111.1507 111.1994 111.7363 108.1113 106.4756 107.9581 111.2147 111.7375 111.3601 107.2068 107.8508 107.2498 121.4879 109.4199 129.0528 107.2689 109.6153 109.845 110.0734 109.7264 110.2615 109.6003 102.1658 109.7776 112.2956 112.181 110.3542 112.002 110.8119 111.7928 107.0732 107.8403 107.0651 111.7644 111.6162 110.52 107.7206 107.0944 107.9247 111.86 111.7411 111.0038 107.6862 106.7422 107.5577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 13 13 11 11 11 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 9 9 10 10 14 14 14 15 15 15 16 16 16 13 13 13 15 15 15 16 16 16 13 13 13 14 14 14 16 16 16 13 13 13 14 14 14 15 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 13 13 13 5 5 5 5 5 5 5 5 5 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 4 12 34 35 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 17 18 3 17 18 3 17 18 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -2.5025 175.4118 109.7707 -130.9715 -13.8656 -157.3737 78.8181 -34.2255 84.9527 -38.8555 -151.8991 -37.9946 -161.8028 85.1536 -57.198 63.5507 -176.9791 62.0246 -177.2267 -57.7565 -179.1421 -58.3934 61.0768 -63.6786 176.6768 56.941 179.1799 59.5352 -60.2006 61.0052 -58.6394 -178.3752 -176.3541 63.5848 -56.4255 -57.7287 -177.7897 62.1999 60.1796 -59.8815 -179.8918 -45.4365 78.2041 -169.3015 -168.1817 -44.5412 67.9533 75.5634 -160.796 -48.3016 64.6269 -55.8753 -176.5822 -172.7993 66.6986 -54.0084 -57.2657 -177.7678 61.5252 63.0459 -177.193 -57.2779 -62.4911 57.27 177.1851 -178.8521 -59.091 60.8241 60.2743 -122.0162 -174.9831 2.7264 -57.5839 120.1256 168.1607 55.3437 -69.6263 48.665 -64.152 170.878 -72.6318 174.5511 49.5812 -60.9532 179.552 60.2061 58.2484 -61.2464 179.4077 179.7632 60.2683 -59.0776 63.1221 -176.165 -56.0467 -54.6371 66.0757 -173.8059 -175.8323 -55.1195 64.9989 -58.7994 -179.6228 60.3118 58.8904 -61.9329 178.0017 -179.7078 59.4689 -60.5965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 264 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 44 44 44 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= 11628 NPrTT= 57036 LenC2= 10937 LenP2D= 35432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.26D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00133 0.00235 0.00238 0.00261 0.00276 0.00289 0.00316 0.00355 0.00417 0.00434 0.00708 0.01263 0.02892 0.03320 0.03932 0.04214 0.04419 0.04695 0.04722 0.04916 0.05087 0.05199 0.05227 0.05297 0.05309 0.05342 0.05384 0.05411 0.05415 0.05443 0.05457 0.05462 0.05474 0.05509 0.05536 0.05542 0.05555 0.05616 0.05642 0.05671 0.06005 0.06204 0.08034 0.09503 0.11749 0.12405 0.12584 0.13508 0.13908 0.14256 0.14758 0.14963 0.15229 0.15534 0.15577 0.15815 0.15855 0.15884 0.15931 0.15953 0.15967 0.15987 0.15992 0.15999 0.16002 0.16007 0.16017 0.16022 0.16034 0.16076 0.16097 0.16107 0.16192 0.16301 0.16401 0.17104 0.18403 0.22936 0.23939 0.24875 0.25933 0.26600 0.27472 0.27734 0.27917 0.28269 0.28593 0.28763 0.28887 0.29187 0.29430 0.30239 0.31024 0.32525 0.32763 0.33126 0.33261 0.33325 0.33423 0.33633 0.33785 0.33885 0.33994 0.34011 0.34110 0.34152 0.34183 0.34191 0.34245 0.34251 0.34272 0.34281 0.34315 0.34338 0.34348 0.34359 0.34378 0.34409 0.34475 0.34570 0.34941 0.37854 0.41807 0.47890 0.82354 RFO step: Lambda=-2.34319201D-08. 1 2 0.00058317 0.00000020 0.00000016 0.00000002 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 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 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.65112 2.82471 2.36831 2.96381 2.94360 2.93896 2.92860 2.96416 2.92306 2.96282 2.91810 2.09869 2.09232 2.09199 2.09107 2.09058 2.08237 2.09197 2.09215 2.09126 2.08865 2.08862 2.08234 2.08741 2.08610 2.08896 2.08919 2.08514 2.92589 2.93724 2.92913 2.92856 2.08822 2.08912 2.09144 2.08868 2.09124 2.09142 2.09001 2.08697 2.08847 2.09023 2.08455 2.05803 1.85394 1.95962 1.96298 1.87660 1.89109 1.91538 2.00067 1.85863 1.97652 1.89177 1.89616 1.83018 2.13766 1.86472 1.88025 1.85488 1.85462 1.85460 1.93909 1.93790 1.93254 1.88329 1.88278 1.88611 1.96357 1.92091 1.93461 1.87731 1.88475 1.87976 1.92392 1.95894 1.93313 1.87726 1.88109 1.88683 1.95596 1.91838 1.92573 1.89860 1.86704 1.89652 1.90722 1.93992 1.93588 1.88544 1.89811 1.89612 2.14018 1.94759 2.19111 1.85531 1.92655 1.93025 1.91421 1.90880 1.92734 1.97857 1.80966 1.89094 1.92434 1.92860 1.92838 1.94557 1.92147 1.94397 1.88141 1.88861 1.88043 1.94127 1.92600 1.93664 1.88539 1.88191 1.89081 1.93787 1.92473 1.94540 1.89204 1.87585 1.88596 -0.17183 2.87519 1.90175 -2.29469 -0.24561 -2.89517 1.24701 -0.73958 1.34143 -0.79958 -2.78617 -0.82919 -2.97020 1.32639 -0.99608 1.09999 -3.08794 1.10513 -3.08198 -0.98672 -3.10894 -1.01287 1.08239 -1.18800 3.00196 0.92432 3.06216 0.96893 -1.10871 1.00875 -1.08447 3.12107 -3.08328 1.10774 -1.00300 -1.03929 -3.13146 1.04099 1.00507 -1.08710 3.08534 -0.87475 1.27080 -3.04202 -2.96647 -0.82092 1.14944 1.31435 -2.82329 -0.85292 1.22448 -0.88895 -2.98018 -2.98553 1.18423 -0.90700 -1.00603 -3.11946 1.07250 1.16622 -3.03772 -0.92622 -0.99469 1.08456 -3.08713 -3.01746 -0.93821 1.17329 0.81137 -2.42812 3.05551 -0.18398 -1.20795 1.83575 2.98292 0.96303 -1.17381 0.90816 -1.11173 3.03461 -1.22999 3.03331 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0.00020 0.00044 0.00044 0.00042 0.00041 0.00042 0.00039 0.00039 0.00039 0.00037 0.00006 0.00008 0.00009 0.00006 0.00008 0.00009 0.00006 0.00008 0.00009 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00006 -0.00004 -0.00007 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00006 0.00002 0.00003 0.00003 0.00001 -0.00002 -0.00010 -0.00001 0.00011 0.00011 -0.00005 -0.00005 0.00000 -0.00001 0.00004 -0.00001 -0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00001 -0.00002 -0.00003 0.00005 -0.00005 -0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00004 -0.00003 -0.00001 0.00005 -0.00002 0.00005 0.00001 -0.00005 0.00013 -0.00008 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00013 0.00004 0.00000 -0.00012 -0.00008 -0.00038 -0.00036 -0.00041 -0.00038 -0.00036 -0.00042 -0.00039 -0.00037 -0.00042 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00055 -0.00052 -0.00052 -0.00051 -0.00047 -0.00047 -0.00052 -0.00049 -0.00049 0.00056 0.00057 0.00054 0.00051 0.00052 0.00048 0.00054 0.00055 0.00051 -0.00019 -0.00020 -0.00020 -0.00026 -0.00027 -0.00026 -0.00025 -0.00027 -0.00026 0.00013 0.00010 0.00009 0.00014 0.00011 0.00009 0.00011 0.00008 0.00006 0.00011 0.00013 0.00011 0.00018 0.00019 0.00017 0.00021 0.00022 0.00020 -0.00025 -0.00034 -0.00034 -0.00043 -0.00027 -0.00036 0.00019 0.00030 0.00036 0.00017 0.00028 0.00034 0.00014 0.00025 0.00031 0.00047 0.00048 0.00046 0.00043 0.00044 0.00042 0.00051 0.00052 0.00050 0.00000 0.00001 0.00001 0.00004 0.00005 0.00005 0.00000 0.00001 0.00001 0.00056 0.00056 0.00054 0.00049 0.00050 0.00047 0.00058 0.00058 0.00055 0.00001 0.00002 -0.00007 0.00007 0.00000 -0.00001 -0.00004 -0.00015 -0.00006 0.00007 0.00009 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00006 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00006 -0.00001 -0.00007 0.00010 0.00004 0.00000 -0.00005 -0.00017 0.00009 0.00018 0.00009 -0.00007 -0.00011 0.00000 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00003 -0.00003 0.00000 -0.00006 0.00003 0.00007 -0.00002 0.00001 -0.00003 -0.00005 0.00003 0.00001 -0.00007 0.00004 0.00004 -0.00002 0.00002 0.00005 -0.00003 -0.00002 0.00000 0.00008 -0.00003 -0.00002 -0.00003 -0.00005 0.00004 0.00005 0.00006 -0.00013 -0.00005 0.00001 -0.00004 0.00005 0.00002 0.00000 -0.00001 0.00005 0.00016 -0.00009 -0.00002 -0.00008 -0.00002 0.00005 0.00004 -0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00013 -0.00008 0.00034 0.00026 0.00026 0.00012 0.00009 0.00011 0.00011 0.00008 0.00010 0.00016 0.00013 0.00015 -0.00048 -0.00049 -0.00046 -0.00055 -0.00056 -0.00053 -0.00059 -0.00059 -0.00057 -0.00071 -0.00066 -0.00068 -0.00068 -0.00063 -0.00065 -0.00067 -0.00062 -0.00065 0.00056 0.00066 0.00059 0.00060 0.00070 0.00063 0.00062 0.00072 0.00065 -0.00037 -0.00032 -0.00035 -0.00044 -0.00039 -0.00042 -0.00046 -0.00041 -0.00043 -0.00005 -0.00002 -0.00006 0.00002 0.00005 0.00001 -0.00010 -0.00007 -0.00011 0.00013 0.00012 0.00014 0.00022 0.00022 0.00024 0.00032 0.00031 0.00034 -0.00049 -0.00070 -0.00064 -0.00084 -0.00062 -0.00083 0.00039 0.00039 0.00057 0.00035 0.00035 0.00053 0.00037 0.00037 0.00055 0.00066 0.00066 0.00064 0.00068 0.00067 0.00065 0.00073 0.00072 0.00070 0.00044 0.00045 0.00043 0.00045 0.00047 0.00045 0.00039 0.00040 0.00038 0.00062 0.00064 0.00063 0.00055 0.00058 0.00056 0.00063 0.00066 0.00064 2.65112 2.82473 2.36824 2.96387 2.94360 2.93895 2.92857 2.96400 2.92300 2.96289 2.91818 2.09870 2.09228 2.09198 2.09106 2.09058 2.08238 2.09196 2.09213 2.09125 2.08871 2.08860 2.08236 2.08742 2.08606 2.08897 2.08917 2.08513 2.92589 2.93722 2.92910 2.92853 2.08822 2.08911 2.09141 2.08869 2.09124 2.09142 2.09001 2.08699 2.08848 2.09021 2.08457 2.05808 1.85393 1.95955 1.96308 1.87665 1.89109 1.91533 2.00050 1.85872 1.97669 1.89185 1.89609 1.83007 2.13766 1.86477 1.88023 1.85487 1.85463 1.85457 1.93910 1.93794 1.93254 1.88327 1.88275 1.88611 1.96351 1.92093 1.93469 1.87730 1.88476 1.87973 1.92387 1.95897 1.93314 1.87719 1.88113 1.88687 1.95594 1.91840 1.92578 1.89858 1.86701 1.89652 1.90731 1.93989 1.93586 1.88541 1.89807 1.89616 2.14024 1.94764 2.19098 1.85526 1.92656 1.93020 1.91426 1.90882 1.92734 1.97856 1.80971 1.89109 1.92425 1.92858 1.92829 1.94555 1.92152 1.94401 1.88139 1.88858 1.88040 1.94131 1.92601 1.93666 1.88538 1.88189 1.89078 1.93787 1.92473 1.94542 1.89203 1.87585 1.88596 -0.17170 2.87511 1.90209 -2.29443 -0.24535 -2.89505 1.24710 -0.73948 1.34154 -0.79949 -2.78607 -0.82903 -2.97007 1.32654 -0.99657 1.09950 -3.08839 1.10458 -3.08254 -0.98725 -3.10953 -1.01347 1.08182 -1.18871 3.00129 0.92363 3.06149 0.96830 -1.10936 1.00809 -1.08510 3.12043 -3.08272 1.10840 -1.00242 -1.03869 -3.13076 1.04161 1.00569 -1.08638 3.08599 -0.87512 1.27048 -3.04237 -2.96692 -0.82131 1.14903 1.31389 -2.82369 -0.85335 1.22442 -0.88898 -2.98024 -2.98551 1.18427 -0.90699 -1.00613 -3.11953 1.07239 1.16634 -3.03760 -0.92607 -0.99447 1.08478 -3.08689 -3.01714 -0.93790 1.17363 0.81087 -2.42882 3.05487 -0.18482 -1.20857 1.83492 2.98330 0.96342 -1.17324 0.90850 -1.11138 3.03514 -1.22962 3.03368 0.89702 -1.07519 3.12096 1.03615 1.00766 -1.07938 3.11901 3.12372 1.03669 -1.04812 1.01948 3.11173 -1.07546 -1.01903 1.07322 -3.11397 -3.12390 -1.03165 1.06434 -1.02551 -3.12301 1.06536 1.01189 -1.08561 3.10276 3.12001 1.02250 -1.07231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.002141 0.000583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.115145e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 13 13 14 14 14 15 15 15 16 16 16 11 13 11 5 6 7 8 5 9 10 11 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 13 14 15 16 34 35 36 37 38 39 40 41 42 43 44 1.4029 1.4948 1.2533 1.5684 1.5577 1.5552 1.5497 1.5686 1.5468 1.5679 1.5442 1.1106 1.1072 1.107 1.1065 1.1063 1.1019 1.107 1.1071 1.1066 1.1053 1.1052 1.1019 1.1046 1.1039 1.1054 1.1056 1.1034 1.5483 1.5543 1.55 1.5497 1.105 1.1055 1.1067 1.1053 1.1066 1.1067 1.106 1.1044 1.1052 1.1061 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A82 11 5 5 5 6 6 7 5 5 5 9 9 10 3 3 3 4 4 17 3 3 3 19 19 20 3 3 3 22 22 23 3 3 3 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 1 1 2 13 13 13 14 14 15 1 1 1 12 12 34 12 12 12 36 36 37 12 12 12 39 39 40 12 12 12 42 42 43 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 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 13 6 7 8 7 8 8 9 10 11 10 11 11 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 4 4 14 15 16 15 16 16 12 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.9162 106.2229 112.2782 112.4706 107.5215 108.3515 109.7431 114.6299 106.4914 113.246 108.3903 108.642 104.8618 122.4788 106.8408 107.7306 106.2767 106.2617 106.2605 111.1017 111.0334 110.7262 107.9048 107.8754 108.0662 112.5044 110.0599 110.845 107.5622 107.9883 107.7023 110.2323 112.2389 110.7599 107.5592 107.7784 108.1075 112.0681 109.9149 110.3363 108.7819 106.9732 108.6628 109.2759 111.1491 110.9178 108.028 108.7539 108.6396 122.6236 111.5884 125.5413 106.3012 110.383 110.595 109.6762 109.3661 110.4286 113.3635 103.686 108.3427 110.2565 110.5007 110.488 111.473 110.0921 111.3814 107.7966 108.2094 107.7406 111.2268 110.3518 110.9611 108.0248 107.8254 108.3354 111.032 110.2787 111.4633 108.4061 107.4783 108.0575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 13 13 11 11 11 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 9 9 10 10 14 14 14 15 15 15 16 16 16 13 13 13 15 15 15 16 16 16 13 13 13 14 14 14 16 16 16 13 13 13 14 14 14 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 13 13 13 5 5 5 5 5 5 5 5 5 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 4 12 34 35 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 17 18 3 17 18 3 17 18 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -9.8452 164.7364 108.9622 -131.476 -14.0722 -165.8809 71.4485 -42.3751 76.8582 -45.8124 -159.636 -47.5092 -170.1799 75.9966 -57.0713 63.0247 -176.9258 63.3194 -176.5846 -56.5351 -178.1293 -58.0333 62.0163 -68.0674 171.9994 52.9595 175.4489 55.5157 -63.5241 57.7974 -62.1358 178.8243 -176.6588 63.4686 -57.4678 -59.5468 -179.4194 59.6442 57.5862 -62.2864 176.7772 -50.1194 72.8116 -174.2949 -169.9663 -47.0354 65.8582 75.3067 -161.7624 -48.8688 70.1573 -50.9333 -170.7516 -171.0582 67.8512 -51.9671 -57.6414 -178.732 61.4497 66.8192 -174.0483 -53.0684 -56.9917 62.1408 -176.8793 -172.8879 -53.7554 67.2245 46.488 -139.1211 175.0677 -10.5413 -69.2104 105.1805 170.9085 55.1775 -67.2545 52.0335 -63.6974 173.8706 -70.4733 173.7958 51.3638 -61.6419 178.78 59.3308 57.6959 -61.8823 178.6686 178.9344 59.3563 -60.0928 58.387 178.2633 -61.6438 -58.4123 61.464 -178.4431 -179.0087 -59.1324 60.9605 -58.7928 -178.9722 61.0046 57.9454 -62.234 177.7428 178.7271 58.5476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:6,7,8,14,15,16,9,10,5,13,11,3,12,4,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:11.3,15.1/rA:44OO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s3;s4;s4;s1s2s4;;s1s12;s12;s12;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257945 0.000000 3.834776 3.963240 0.000000 2.386998 2.489919 2.682428 0.000000 2.875394 3.522327 1.555267 1.544012 0.000000 4.483833 5.110398 1.547718 3.921683 2.498699 0.000000 5.152412 4.931860 1.541892 3.427261 2.545189 2.501674 0.000000 3.728754 3.222748 1.534113 3.049997 2.570394 2.502121 2.513486 0.000000 3.699683 2.823786 3.130151 1.530098 2.580406 4.629461 3.262475 3.271708 0.000000 2.788244 3.463007 3.969107 1.541106 2.513263 4.989950 4.596072 4.554554 2.506813 0.000000 1.377468 1.208876 3.315088 1.544531 2.521824 4.385015 4.401700 3.028045 2.485199 2.473312 0.000000 2.459980 3.674146 5.083699 4.653610 4.688427 5.185645 6.592784 4.570139 5.835722 5.230839 3.429518 0.000000 1.459036 2.721444 5.004923 3.767359 4.261300 5.495630 6.396842 4.585728 4.918455 4.111058 2.440604 1.550722 0.000000 3.774737 4.806010 6.611287 6.076016 6.213030 6.649718 8.117676 6.004635 7.216877 6.515866 4.753934 1.540520 2.489232 0.000000 2.808593 4.588808 4.864778 4.785471 4.405256 4.591933 6.397337 4.768680 6.158043 5.217841 3.970621 1.536122 2.522650 2.521368 0.000000 3.057193 3.433636 4.567689 4.702273 4.634779 4.705870 6.009554 3.684612 5.613632 5.675731 3.483938 1.534261 2.524692 2.514498 2.519123 0.000000 3.741763 4.482515 2.166338 2.161109 1.108677 2.867185 2.596010 3.481422 2.961704 2.599868 3.449456 5.644557 5.170939 7.148771 5.186469 5.697289 0.000000 2.403795 3.724825 2.180221 2.150742 1.112827 2.514366 3.447120 3.017369 3.496761 2.778918 2.621821 3.951240 3.691170 5.448635 3.428779 4.134763 1.761779 0.000000 4.977318 5.846893 2.201440 4.264621 2.726574 1.093681 2.775233 3.472987 5.025250 5.069699 4.975745 5.853276 6.089378 7.308442 5.048774 5.584984 2.672775 2.698184 0.000000 4.027653 4.954968 2.199792 4.087635 2.777010 1.094669 3.473933 2.746876 5.043152 5.084003 4.221263 4.321010 4.843369 5.725070 3.610862 3.930749 3.339952 2.362507 1.767969 0.000000 5.388200 5.758995 2.194549 4.807354 3.472346 1.094690 2.731595 2.762362 5.304010 5.984468 5.196516 5.834752 6.291586 7.235765 5.313839 5.121560 3.824312 3.583098 1.761988 1.761154 0.000000 5.238000 4.642764 2.198731 3.218701 2.840961 3.477420 1.093529 2.788275 2.584344 4.376992 4.256638 6.899565 6.493355 8.403884 6.897293 6.319485 2.908792 3.897535 3.791692 4.350545 3.748684 0.000000 5.949559 5.583249 2.189366 4.404612 3.506443 2.744205 1.095133 2.757296 4.148284 5.655876 5.198338 7.109157 7.084190 8.598196 6.935142 6.331398 3.632235 4.293439 3.121482 3.747907 2.517389 1.759935 0.000000 5.621427 5.700418 2.195460 3.817126 2.783125 2.757541 1.093947 3.480419 3.773043 4.690870 5.006560 7.177599 6.953307 8.716508 6.789164 6.759908 2.383524 3.619906 2.581032 3.783685 3.075943 1.764180 1.762819 0.000000 4.742457 4.126413 2.187567 4.117815 3.526359 2.737802 2.774242 1.093954 4.168339 5.624886 4.080770 5.238834 5.465575 6.588130 5.425774 4.130456 4.322907 3.945833 3.759745 3.060852 2.544681 3.146412 2.566836 3.779009 0.000000 3.799004 2.671271 2.196735 2.808248 2.875340 3.482780 2.779893 1.100071 2.598882 4.344058 2.756506 4.930108 4.653649 6.310296 5.372077 4.077313 3.757018 3.522019 4.353672 3.781003 3.772475 2.605277 3.112287 3.799030 1.765065 0.000000 3.096994 2.868278 2.195640 3.196582 2.816363 2.779389 3.490920 1.103759 3.768547 4.599508 2.696178 3.519144 3.712606 4.924875 3.821807 2.586079 3.867150 2.875175 3.785378 2.569228 3.151132 3.808336 3.781980 4.353592 1.768774 1.772185 0.000000 4.013600 2.724248 2.882290 2.185328 2.890291 4.421698 2.954490 2.616607 1.102979 3.477506 2.711488 5.813400 5.089590 7.189928 6.246763 5.304378 3.462302 3.812692 5.003044 4.870689 4.907620 2.231736 3.619265 3.733029 3.360699 1.734275 3.253048 0.000000 4.543778 3.911111 3.321506 2.179650 2.820474 4.764640 3.005576 3.819802 1.094671 2.815292 3.458232 6.733622 5.858742 8.159819 6.883135 6.529322 2.796525 3.856043 4.968947 5.359997 5.407758 2.217503 3.933566 3.268335 4.610275 3.269321 4.491149 1.779197 0.000000 3.995492 2.817356 4.185946 2.188068 3.533299 5.675853 4.332105 4.139060 1.096941 2.721429 2.753016 6.168506 5.051777 7.423860 6.669948 6.033495 3.903964 4.323536 6.087287 6.007404 6.356886 3.566034 5.174145 4.831166 5.023529 3.321796 4.506499 1.762418 1.772581 0.000000 3.806050 4.415481 4.199229 2.189842 2.790552 5.182816 4.514763 5.047758 2.783314 1.095024 3.450869 6.208637 5.168616 7.529523 6.039558 6.610772 2.425473 3.219992 5.068202 5.449284 6.159853 4.271840 5.608198 4.380437 6.057589 4.862234 5.274447 3.823992 2.648617 3.077701 0.000000 3.138236 3.428528 4.841424 2.197079 3.485085 5.966215 5.415887 5.197735 2.749658 1.095950 2.716313 5.560088 4.229800 6.701485 5.779709 6.053080 3.651705 3.758120 6.123343 6.026980 6.926590 5.031809 6.450559 5.592624 6.269934 4.798498 5.197750 3.741361 3.169677 2.506171 1.763579 0.000000 2.462733 3.833890 4.281159 2.194178 2.747133 5.013381 5.141728 4.911358 3.475513 1.098349 2.726234 4.746537 3.696364 5.961494 4.541939 5.443913 2.855559 2.560003 5.025336 4.910776 6.074261 5.121834 6.179902 5.178180 5.985546 4.896242 4.756189 4.338755 3.827907 3.736881 1.772797 1.766744 0.000000 2.005930 3.548794 5.779474 4.274563 4.819274 6.215987 7.146829 5.549329 5.505717 4.222808 3.141253 2.217940 1.103022 2.717734 2.832351 3.500976 5.584146 4.159611 6.671108 5.543985 7.091674 7.237404 7.914126 7.589324 6.473282 5.612990 4.723476 5.850432 6.381347 5.548934 5.251735 4.240615 3.611584 0.000000 2.107018 2.287088 5.396709 4.016996 4.770671 6.084238 6.687980 4.728162 4.882672 4.470007 2.514608 2.217697 1.104578 2.836098 3.497127 2.721725 5.731664 4.413963 6.777455 5.524427 6.799197 6.637167 7.331740 7.356091 5.562705 4.576556 3.901388 4.948836 5.914836 4.836465 5.559780 4.377960 4.279756 1.812266 0.000000 4.029014 5.352837 7.196203 6.412045 6.595280 7.218117 8.705012 6.759625 7.647044 6.600127 5.169205 2.198609 2.752352 1.094318 2.776610 3.484056 7.436828 5.753963 7.756835 6.283974 7.900637 8.986432 9.274426 9.210945 7.431056 7.052468 5.714662 7.763596 8.555071 7.801178 7.594530 6.736277 5.915462 2.521903 3.232619 0.000000 4.615007 5.628408 7.001898 6.836258 6.780251 6.832558 8.522246 6.370273 7.979360 7.372732 5.572871 2.184846 3.462456 1.095801 2.783226 2.767488 7.714001 5.973409 7.504466 5.837512 7.301738 8.909430 8.898285 9.124070 6.809859 6.803089 5.268990 7.867482 8.894929 8.276145 8.348098 7.650284 6.801037 3.745475 3.832016 1.761374 0.000000 4.143607 4.693633 7.051556 6.357066 6.696091 7.265961 8.501284 6.259583 7.334525 6.847562 4.904799 2.196483 2.743305 1.094940 3.488679 2.772359 7.685813 6.063668 8.006921 6.415423 7.808818 8.673862 8.959957 9.188222 6.817035 6.406415 5.200594 7.243375 8.345806 7.414621 7.908969 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1.816162 0.000000 4.097267 5.385671 7.431703 6.520212 6.834184 7.728957 8.885703 6.761732 7.730715 6.712591 5.220915 2.213643 2.747118 1.106743 2.782342 3.510959 7.724747 6.067705 8.379163 6.887767 8.400258 9.021960 9.453199 9.490185 7.478698 6.806195 5.766237 7.851976 8.655724 7.825909 7.770691 6.705767 6.128363 2.466202 3.185158 0.000000 4.703782 5.623214 7.489699 7.030440 7.248812 7.782150 8.895632 6.507957 8.083112 7.582332 5.643615 2.194973 3.461303 1.105283 2.794856 2.767717 8.260123 6.590846 8.606717 6.966017 8.249328 9.014919 9.286343 9.657641 7.009961 6.538129 5.495897 7.957773 9.058265 8.258650 8.645361 7.642766 7.151512 3.707928 3.781274 1.787256 0.000000 4.175054 4.639175 7.468664 6.388444 6.980595 8.064767 8.775989 6.559950 7.316889 6.784703 4.895712 2.212404 2.726067 1.106634 3.513974 2.793957 7.964351 6.454144 8.832187 7.388255 8.668925 8.712510 9.322549 9.505417 7.243095 6.337770 5.688800 7.285687 8.351409 7.271200 7.887541 6.608675 6.472919 2.996817 2.563551 1.793034 1.786531 0.000000 3.251330 5.282157 5.683335 5.490819 5.232495 5.589106 7.231471 5.275817 6.896846 5.817384 4.602372 2.206729 2.793055 2.783095 1.106734 3.518191 6.049120 4.280676 6.170142 4.616887 6.251269 7.638162 7.721767 7.736296 5.937462 5.702395 4.224492 7.035040 7.628989 7.330669 6.722956 6.232005 5.096704 2.617818 3.834490 2.568566 3.145459 3.802792 0.000000 3.993354 5.538751 5.750982 6.092388 5.759295 5.645356 7.238065 4.940787 7.297225 6.807792 5.085727 2.195043 3.508659 2.794484 1.105988 2.787045 6.714160 4.986714 6.458629 4.711076 6.027956 7.629086 7.508562 7.934171 5.326527 5.381131 3.838726 7.160587 8.088057 7.802529 7.720850 7.240450 6.292318 3.818723 4.359341 3.136942 2.595773 3.818103 1.790411 0.000000 2.630402 4.446062 4.099155 4.460182 3.989343 4.066656 5.631808 3.552529 5.739311 5.205176 3.705771 2.201587 2.814305 3.509477 1.104378 2.810499 4.924059 3.199361 4.828941 3.177932 4.641062 6.064567 6.028995 6.246675 4.156436 4.090251 2.480922 5.703407 6.439284 6.347480 6.044742 5.781380 4.723910 3.216864 3.796783 3.799357 3.814693 4.377683 1.786846 1.792020 0.000000 3.542206 3.184391 5.826707 5.165254 5.731600 6.659727 6.926264 4.623000 5.757479 6.094613 3.697459 2.202817 2.796510 2.769313 3.515255 1.105170 6.815876 5.531232 7.577097 6.231820 7.090956 6.741058 7.340509 7.817699 5.169373 4.203851 3.961908 5.402434 6.816428 5.848737 7.122540 6.059106 6.118864 3.783214 2.521501 3.800914 3.097654 2.572283 4.377488 3.800029 3.831110 0.000000 4.132016 4.498630 5.824521 5.916872 6.023268 6.279141 7.050745 4.530779 6.686610 6.943819 4.628019 2.193927 3.510454 2.793630 2.781158 1.106100 7.123736 5.654704 7.273773 5.687987 6.539056 7.106703 7.270088 7.970873 4.823072 4.491043 3.660509 6.267430 7.643735 7.025645 7.922685 7.150630 6.801203 4.355005 3.758289 3.806499 2.570546 3.167635 3.798870 2.564194 3.147175 1.793550 0.000000 2.850229 3.013355 4.220539 4.219621 4.383814 4.945464 5.396789 2.958627 4.924687 5.392084 3.036176 2.206696 2.819929 3.508195 2.821618 1.103099 5.494339 4.199656 5.914673 4.547234 5.321161 5.386708 5.736461 6.307730 3.488443 2.794794 2.211246 4.505799 5.863961 5.340302 6.313186 5.668535 5.405072 3.854633 3.066963 4.381441 3.797157 3.804400 3.842959 3.166091 2.636490 1.780600 1.787932 0.000000 0.7257555 0.3268782 0.2753193 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= 213 213 213 213 213 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 11628 NPrTT= 57036 LenC2= 10840 LenP2D= 34832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.32D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 212 212 212 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -699.267017777071 -699.366913509449 -0.099895732378 -699.666390571579 -0.299477062130 -698.554195525144 1.112195046436 -699.653444742696 -1.099249217552 -699.783644333141 -0.130199590446 -699.784126384130 -0.000482050988 -699.784393541357 -0.000267157227 -699.784416170968 -0.000022629611 -699.784756440097 -0.000340269128 -699.784757266094 -0.000000825997 -699.784757025921 0.000000240172 -699.784757450265 -0.000000424344 -699.784757481160 -0.000000030895 -699.784757482242 -0.000000001082 -699.784757482365 -0.000000000123 -699.784757482368 -0.000000000003 -699.784757482 17 6.969175687116e+02 -4.210063056425e+03 1.522557984545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 402653184 MDV= 127857221 LenX= 127857221 LenY= 127810124 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95202356e-01 -6.49111422e-02 -6.35757447e-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 44 8 8 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 1 1 1 1 -0.001477999 0.000573205 -0.015445019 0.003288869 0.000569480 0.067360150 -0.001667085 -0.003566712 -0.003783208 0.003342792 0.003083552 0.010079262 0.003275346 -0.003434592 -0.012333875 -0.000924768 -0.000030804 0.002227820 -0.001648454 -0.000082041 0.003101993 0.003957259 0.002248545 0.004850811 -0.004939784 -0.002245895 0.008009570 0.004007242 0.003625348 -0.006468343 -0.015071394 0.004712193 -0.050200011 0.006148253 0.005528341 0.001836141 0.008098824 -0.000240151 -0.003600796 0.000901653 -0.001655319 0.000421048 -0.004666609 0.000430461 -0.002207144 -0.006935603 0.000824878 0.001617415 -0.001509548 0.000828599 0.000510695 -0.002499621 0.001171211 0.002117468 -0.003548446 0.002903766 -0.007532048 0.007975567 0.000689937 -0.000691592 -0.003473999 -0.006609697 0.003231053 -0.001906960 0.003424134 0.003522225 -0.001184249 -0.007462687 0.002425360 -0.002687722 0.001667526 -0.007989336 -0.003110886 -0.007962658 0.000592935 0.001621753 -0.003137329 0.001444576 -0.007433270 -0.001057976 -0.000192855 -0.002225812 0.004978490 -0.000314751 -0.005008571 0.001468207 -0.003954778 0.002542666 0.004630232 0.001319334 -0.007291637 -0.000339074 -0.002234335 0.001338486 0.004499432 0.005027296 0.001947436 -0.001346463 -0.002436736 0.006896573 -0.001632092 0.000824289 0.000809889 -0.001117895 0.000451522 0.002614859 0.005720511 -0.005193446 0.001563560 -0.006429597 -0.001249416 0.000847516 0.002436479 0.007407713 0.004386597 0.005242415 -0.004447396 0.003378734 -0.007398088 0.000155761 -0.003478789 -0.000502285 -0.000842957 0.001741539 0.002537857 0.006065090 0.003540321 -0.006966106 -0.002993616 0.008465472 -0.000577339 -0.000487867 0.067360150 0.008553790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -699.802459877100 -699.802507612953 -0.000047735853 -699.802507714275 -0.000000101322 -699.802507734993 -0.000000020718 -699.802507773839 -0.000000038847 -699.802507779462 -0.000000005622 -699.802507779654 -0.000000000192 -699.802507779695 -0.000000000041 -699.802507780 8 6.960360200376e+02 -4.146717324291e+03 1.491489338341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 402653184 MDV= 127857221 LenX= 127857221 LenY= 127810124 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|18 H 1S|2S|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|44 H 1S|2S 1.13238 0.85929 0.94494 0.91307 0.98667 1.24223 1.18948 0.18551 0.46904 0.36506 1.13252 0.85915 0.97383 0.85895 1.28781 1.03020 1.06270 0.41685 0.38089 0.23428 1.17442 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0.89821 0.87779 0.23136 0.19229 0.15764 1.17425 0.81424 0.72311 0.71519 0.92365 0.90419 0.87796 0.21790 0.19757 0.15883 0.51332 0.30004 0.51188 0.26772 0.51130 0.27807 0.51153 0.27716 0.51123 0.27797 0.51543 0.24828 0.51119 0.28289 0.51151 0.28394 0.51083 0.28179 0.51258 0.26635 0.51311 0.27363 0.51275 0.26509 0.51162 0.28017 0.50981 0.26335 0.51047 0.27098 0.51065 0.26668 0.51019 0.25306 0.51540 0.27257 0.50936 0.25772 0.51095 0.27990 0.50987 0.27128 0.51039 0.27463 0.51112 0.28326 0.51050 0.28076 0.51058 0.26116 0.51032 0.27142 0.51087 0.28599 0.51402 0.24285 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 O O 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 H H H H -0.287667 -0.237162 0.298663 0.169114 -0.413115 -0.724418 -0.730067 -0.723616 -0.726298 -0.726178 0.207595 0.270432 -0.322041 -0.708161 -0.698743 -0.706884 0.186644 0.220409 0.210626 0.211316 0.210801 0.236286 0.205916 0.204552 0.207378 0.221061 0.213255 0.222158 0.208212 0.226839 0.218547 0.222667 0.236748 0.212036 0.232922 0.209155 0.218855 0.214981 0.205621 0.208745 0.228269 0.218261 0.203147 0.243137 0.00000 1.50906248e-01 -7.60474048e-02 -7.12012306e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3836 -0.1933 -1.8098 1.8600 -94.5170 -101.1013 -108.6516 -0.7513 -0.3153 -3.4910 6.9063 0.3220 -7.2283 -0.7513 -0.3153 -3.4910 7.8822 18.5146 3.3539 -3.5017 10.7041 1.7922 -4.2282 2.2176 3.1616 -0.2390 -3942.5064 -1441.8441 -809.8806 -1.3097 -85.7504 18.9045 -107.7782 -111.2344 -123.8489 -875.3468 -777.8105 -395.0667 -44.2809 -38.8286 7.7883 0 -699.8025078 6.131E-9 9.744E-6 5.1346478,0.239419,-5.3740668,-0.5585953,-0.2344179,-2.5954531 C01 [X(C14H28O2)] 0.1509062 -0.0760474 -0.7120123 @ -0.000001969 -0.000004526 -0.000005944 -0.000023714 0.000001491 -0.000048373 0.000010731 -0.000015071 0.000014497 -0.000012391 -0.000004961 -0.000012483 -0.000008836 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-0.000003406 -0.000002590 -0.000001363 -0.000006565 -0.000001191 -0.000000847 0.000010049 -0.000002410 0.000006468 0.000014535 0.000000338 -0.000008417 -0.000004455 -0.000002382 0.000007595 0.000005368 -0.000000357 0.000000074 0.000004947 -0.000002162 -0.000002049 -0.000002637 -0.000004528 0.000001542 -0.000003672 -0.000000862 -0.000000429 -0.000001866 -0.000002573 -0.000002890 0.000001602 0.000001341 0.000001114 0.000000296 0.000005495 0.000000273 -0.000011340 -0.000003194 -0.000000045 200.14859999999993 AuxInfo=1/0/N:6,7,8,14,15,16,9,10,5,13,11,3,12,4,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:11.3,15.1/rA:44OO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s3;s4;s4;s1s2s4;;s1s12;s12;s12;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000219495 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:6,7,8,14,15,16,9,10,5,13,11,3,12,4,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:11.3,15.1/rA:44OO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s3;s4;s4;s1s2s4;;s1s12;s12;s12;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29027.inp" -scrdir="/scratch/" chk=000219495-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 000219495 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 16 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000387 0.000077 0.069882 0.023524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.443128e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.3894435530 216 496 216 64 64 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 44 44 44 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 0 200.14859999999993 AuxInfo=1/0/N:6,7,8,14,15,16,9,10,5,13,11,3,12,4,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:11.3,15.1/rA:44OO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s3;s4;s4;s1s2s4;;s1s12;s12;s12;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331218 0.000000 3.789989 4.313053 0.000000 2.438616 2.490998 2.749962 0.000000 2.892997 3.701612 1.568378 1.568565 0.000000 4.543828 5.604774 1.557687 3.990672 2.500251 0.000000 5.097970 5.100200 1.555230 3.457996 2.593831 2.510740 0.000000 3.560668 3.765126 1.549749 3.203098 2.592205 2.519565 2.539453 0.000000 3.766528 2.811820 3.267634 1.546818 2.622094 4.738072 3.299576 3.629628 0.000000 2.942587 3.361616 4.010441 1.567857 2.512929 4.971517 4.666247 4.680650 2.526077 0.000000 1.402912 1.253257 3.454426 1.544189 2.599399 4.622497 4.443005 3.223590 2.510817 2.466708 0.000000 2.543067 3.713676 5.443686 4.847111 5.082217 5.894234 6.850062 4.608103 5.959253 5.467307 3.514343 0.000000 1.494769 2.798368 5.139854 3.820896 4.378766 5.805288 6.470577 4.617168 4.988415 4.158162 2.483157 1.548312 0.000000 3.846310 4.809634 6.995606 6.207926 6.562625 7.404559 8.397090 6.138508 7.291445 6.635171 4.804787 1.554320 2.482774 0.000000 2.954388 4.706285 5.135250 5.143003 4.907115 5.170388 6.654538 4.480261 6.424074 5.752598 4.145585 1.550028 2.543937 2.537892 0.000000 3.142045 3.436860 5.225483 4.940944 5.219142 5.859555 6.460358 4.036915 5.732196 5.915467 3.578728 1.549727 2.546956 2.532800 2.545803 0.000000 3.806829 4.579189 2.168512 2.161079 1.110577 2.786091 2.686545 3.513286 2.932681 2.572383 3.495615 6.098055 5.296937 7.542060 5.848602 6.317778 0.000000 2.429570 3.933214 2.177936 2.158461 1.107208 2.549079 3.500704 2.944768 3.528166 2.735371 2.710970 4.480199 3.841179 5.914073 4.097844 4.889842 1.774233 0.000000 5.088080 6.235482 2.212141 4.274904 2.716022 1.107032 2.787238 3.498722 5.013326 4.980436 5.165492 6.678619 6.427090 8.163272 5.912911 6.795675 2.549615 2.779660 0.000000 4.120954 5.558449 2.210910 4.180159 2.765861 1.106549 3.492209 2.754794 5.199431 5.055743 4.526771 5.183519 5.231613 6.632528 4.268470 5.328227 3.232897 2.358253 1.789743 0.000000 5.422713 6.306256 2.206805 4.892783 3.485658 1.106288 2.724280 2.783092 5.448119 5.992324 5.446254 6.496237 6.598091 7.994089 5.731095 6.271687 3.768126 3.616911 1.789198 1.790974 0.000000 5.158341 4.667526 2.223719 3.286803 2.941425 3.498636 1.101941 2.798911 2.662968 4.556453 4.235892 6.959066 6.479313 8.469515 7.006125 6.445920 3.108964 3.974849 3.825881 4.380766 3.737079 0.000000 5.884025 5.876146 2.196662 4.477610 3.546129 2.705080 1.107025 2.799131 4.288170 5.745073 5.299197 7.356837 7.178374 8.903071 7.069826 6.826966 3.688846 4.319526 3.083453 3.722989 2.447460 1.782120 0.000000 5.601248 5.764168 2.206774 3.757016 2.799729 2.784613 1.107120 3.511435 3.619886 4.657744 4.994341 7.561729 7.050644 9.101335 7.287954 7.335661 2.429769 3.695828 2.603129 3.816485 3.103555 1.787038 1.787894 0.000000 4.600096 4.713666 2.193762 4.264792 3.548790 2.752869 2.762665 1.106645 4.512100 5.750317 4.295364 5.309422 5.544148 6.791576 5.073954 4.556783 4.342916 3.897247 3.784359 3.083513 2.555296 3.098373 2.564056 3.791333 0.000000 3.520177 3.035095 2.218082 2.953546 2.900791 3.507365 2.830837 1.105265 3.040911 4.513142 2.812943 4.629612 4.492876 6.100825 4.863996 3.873981 3.835767 3.431696 4.385071 3.788713 3.804039 2.641633 3.208344 3.842149 1.784459 0.000000 2.973235 3.662932 2.199444 3.408063 2.830909 2.761143 3.509581 1.105249 4.187864 4.743159 3.051428 3.637851 3.845423 5.165650 3.392534 3.201175 3.863004 2.764852 3.777160 2.533680 3.136670 3.835537 3.796722 4.371750 1.786943 1.789561 0.000000 4.046395 2.798903 3.106597 2.210806 2.987167 4.661716 3.002245 3.106425 1.101926 3.505333 2.758351 5.908831 5.173856 7.273363 6.405234 5.403053 3.491145 3.912288 5.121444 5.175728 5.187354 2.186098 3.807729 3.606832 3.838359 2.316612 3.810623 0.000000 4.602114 3.907463 3.397532 2.185594 2.808017 4.751276 3.041087 4.125829 1.104612 2.823540 3.478254 6.900119 5.923477 8.269840 7.214089 6.721933 2.703258 3.828411 4.814076 5.379218 5.435599 2.426139 4.063498 3.052989 4.904380 3.707909 4.813725 1.793936 0.000000 4.089723 2.711701 4.335904 2.190461 3.563128 5.799449 4.382151 4.546866 1.103914 2.696000 2.764186 6.215215 5.103298 7.400490 6.893663 6.011664 3.848180 4.337704 6.068949 6.185945 6.530052 3.658196 5.344302 4.670980 5.440705 3.821897 5.001917 1.772874 1.794213 0.000000 3.971048 4.293415 4.221822 2.196463 2.787566 5.110579 4.583513 5.167198 2.726679 1.105431 3.439596 6.511870 5.244219 7.714399 6.684216 6.918772 2.391162 3.195803 4.907550 5.363779 6.112620 4.491162 5.685908 4.327775 6.165905 5.053698 5.393986 3.785239 2.571338 2.958551 0.000000 3.263723 3.195752 4.912343 2.220628 3.496843 5.983719 5.505177 5.375542 2.798019 1.105551 2.655915 5.629487 4.187369 6.631514 6.171199 6.068789 3.639639 3.713287 6.059035 6.039725 6.976517 5.223311 6.579546 5.562513 6.456178 5.020826 5.408384 3.773831 3.241781 2.509760 1.789040 0.000000 2.678339 3.819452 4.246727 2.216075 2.693614 4.916655 5.159110 4.922744 3.498515 1.103406 2.767395 5.103705 3.810366 6.202360 5.211440 5.814619 2.781890 2.458576 4.884634 4.787716 5.997419 5.247274 6.189917 5.131284 5.997903 4.945023 4.769268 4.378858 3.809583 3.741719 1.795491 1.794303 0.000000 2.058414 3.668360 5.764383 4.321009 4.815067 6.274780 7.133684 5.454026 5.612928 4.284374 3.205508 2.191601 1.105038 2.671618 2.820576 3.507160 5.595509 4.122097 6.763008 5.617302 7.146587 7.215178 7.894781 7.589927 6.406572 5.431761 4.659148 5.962948 6.461863 5.688031 5.338172 4.284899 3.701120 0.000000 2.120515 2.343662 5.644586 3.992118 4.876227 6.524083 6.822553 5.030837 4.895014 4.318885 2.522251 2.195078 1.105516 2.780025 3.507515 2.730266 5.784918 4.545073 7.163102 6.075240 7.292907 6.652718 7.557446 7.441151 5.956359 4.662394 4.404796 5.045934 5.912813 4.791985 5.421238 4.088108 4.190065 1.816162 0.000000 4.097266 5.385670 7.431703 6.520211 6.834184 7.728957 8.885702 6.761732 7.730714 6.712590 5.220914 2.213642 2.747118 1.106742 2.782342 3.510959 7.724746 6.067705 8.379163 6.887767 8.400258 9.021959 9.453199 9.490185 7.478697 6.806194 5.766237 7.851976 8.655724 7.825908 7.770691 6.705766 6.128362 2.466202 3.185158 0.000000 4.703782 5.623214 7.489699 7.030440 7.248813 7.782150 8.895632 6.507957 8.083112 7.582332 5.643615 2.194973 3.461303 1.105283 2.794856 2.767718 8.260123 6.590846 8.606718 6.966017 8.249327 9.014919 9.286344 9.657641 7.009961 6.538129 5.495896 7.957773 9.058266 8.258650 8.645361 7.642766 7.151512 3.707928 3.781275 1.787256 0.000000 4.175054 4.639175 7.468664 6.388444 6.980595 8.064767 8.775989 6.559950 7.316889 6.784702 4.895712 2.212404 2.726066 1.106634 3.513974 2.793957 7.964351 6.454144 8.832187 7.388256 8.668925 8.712510 9.322550 9.505417 7.243095 6.337770 5.688800 7.285688 8.351409 7.271200 7.887541 6.608675 6.472919 2.996816 2.563551 1.793033 1.786532 0.000000 3.251330 5.282157 5.683335 5.490819 5.232496 5.589107 7.231472 5.275818 6.896846 5.817384 4.602372 2.206729 2.793055 2.783095 1.106734 3.518191 6.049120 4.280677 6.170143 4.616887 6.251270 7.638162 7.721768 7.736297 5.937462 5.702395 4.224492 7.035040 7.628989 7.330669 6.722956 6.232005 5.096705 2.617819 3.834490 2.568565 3.145459 3.802791 0.000000 3.993354 5.538751 5.750982 6.092388 5.759296 5.645357 7.238065 4.940788 7.297225 6.807792 5.085728 2.195043 3.508659 2.794485 1.105989 2.787045 6.714160 4.986715 6.458629 4.711076 6.027956 7.629086 7.508563 7.934171 5.326527 5.381131 3.838727 7.160588 8.088057 7.802529 7.720851 7.240451 6.292319 3.818724 4.359342 3.136942 2.595773 3.818103 1.790412 0.000000 2.630401 4.446062 4.099155 4.460181 3.989343 4.066657 5.631808 3.552529 5.739311 5.205175 3.705771 2.201587 2.814305 3.509478 1.104378 2.810498 4.924058 3.199361 4.828942 3.177932 4.641062 6.064566 6.028995 6.246675 4.156436 4.090251 2.480921 5.703407 6.439284 6.347479 6.044742 5.781379 4.723910 3.216864 3.796783 3.799356 3.814693 4.377683 1.786847 1.792020 0.000000 3.542205 3.184391 5.826707 5.165253 5.731601 6.659727 6.926264 4.623000 5.757478 6.094613 3.697459 2.202817 2.796510 2.769313 3.515255 1.105170 6.815875 5.531232 7.577097 6.231820 7.090957 6.741058 7.340509 7.817699 5.169373 4.203851 3.961908 5.402434 6.816428 5.848737 7.122541 6.059106 6.118864 3.783214 2.521501 3.800914 3.097654 2.572283 4.377488 3.800029 3.831109 0.000000 4.132015 4.498630 5.824521 5.916872 6.023269 6.279141 7.050744 4.530779 6.686610 6.943818 4.628019 2.193927 3.510454 2.793631 2.781158 1.106100 7.123736 5.654704 7.273773 5.687987 6.539056 7.106703 7.270088 7.970873 4.823071 4.491043 3.660508 6.267430 7.643735 7.025645 7.922686 7.150630 6.801203 4.355005 3.758290 3.806499 2.570547 3.167636 3.798870 2.564194 3.147174 1.793551 0.000000 2.850228 3.013355 4.220538 4.219621 4.383814 4.945464 5.396788 2.958627 4.924686 5.392084 3.036176 2.206696 2.819929 3.508195 2.821618 1.103099 5.494338 4.199656 5.914672 4.547234 5.321161 5.386707 5.736460 6.307730 3.488442 2.794793 2.211245 4.505799 5.863960 5.340302 6.313187 5.668535 5.405072 3.854634 3.066963 4.381441 3.797157 3.804401 3.842958 3.166091 2.636489 1.780600 1.787932 0.000000 C14H28O2 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 0 200.14859999999993 AuxInfo=1/0/N:6,7,8,14,15,16,9,10,5,13,11,3,12,4,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:11.3,15.1/rA:44OO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s3;s4;s4;s1s2s4;;s1s12;s12;s12;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7257554 0.3268782 0.2753193 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= 11628 NPrTT= 57036 LenC2= 10840 LenP2D= 34832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.32D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -699.293068162720 -699.475080956809 -0.182012794089 -699.622704958004 -0.147624001195 -698.219147327435 1.403557630569 -699.643056635547 -1.423909308112 -699.799638132287 -0.156581496741 -699.801665696900 -0.002027564613 -699.802417175326 -0.000751478426 -699.802471858428 -0.000054683102 -699.802514110746 -0.000042252318 -699.802512492401 0.000001618345 -699.802514831955 -0.000002339554 -699.802514887310 -0.000000055355 -699.802514952389 -0.000000065079 -699.802514957009 -0.000000004620 -699.802514957122 -0.000000000113 -699.802514957104 0.000000000019 -699.802514957 17 6.960359760962e+02 -4.146717084313e+03 1.491489149706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905380. IVT= 161566 IEndB= 161566 NGot= 402653184 MDV= 127856853 LenX= 127856853 LenY= 127809756 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= 23436 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279756450. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 1.50D+02 4.09D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 2.32D+01 1.53D+00. 132 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 2.27D-02 1.31D-02. 132 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 3.64D-06 1.23D-04. 51 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 2.40D-10 1.42D-06. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 8.80D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 582 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.972 -1.740 153.073 1.666 -1.762 141.972 256.247 -2.513 239.569 0.133 -15.857 257.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3434.900S 2017-11-28T02:38:03.000+01:00 -18.79528 -18.75210 -10.01798 -9.94498 -9.92718 -9.91768 -9.90972 -9.88868 -9.88858 -9.88642 -9.87984 -9.87834 -9.87668 -9.87529 -9.87451 -9.87419 -0.99596 -0.92015 -0.75582 -0.74326 -0.71883 -0.63900 -0.61883 -0.61647 -0.61205 -0.60894 -0.60840 -0.60330 -0.55213 -0.49547 -0.47710 -0.46858 -0.43322 -0.41871 -0.41316 -0.40359 -0.40253 -0.38921 -0.38649 -0.37671 -0.37359 -0.36655 -0.35873 -0.34641 -0.34002 -0.33786 -0.33352 -0.33136 -0.32790 -0.32022 -0.31547 -0.31236 -0.30840 -0.30532 -0.29790 -0.29504 -0.28995 -0.28348 -0.27698 -0.27203 -0.26419 -0.25742 -0.24269 -0.21753 -0.03971 0.04737 0.06287 0.08160 0.09144 0.09887 0.10499 0.11279 0.11433 0.11593 0.12351 0.12494 0.12957 0.13269 0.13463 0.14063 0.14811 0.15325 0.15519 0.15910 0.16089 0.16408 0.16548 0.16890 0.17246 0.17668 0.18084 0.18443 0.18950 0.19497 0.19726 0.20587 0.20957 0.21518 0.21893 0.22492 0.23614 0.23729 0.24272 0.24887 0.25504 0.26161 0.26673 0.26887 0.27922 0.28289 0.28739 0.29358 0.29545 0.30434 0.32033 0.32237 0.33002 0.33069 0.34685 0.35994 0.36188 0.36569 0.37112 0.37789 0.38224 0.39502 0.39797 0.40316 0.40923 0.41876 0.42571 0.43573 0.44494 0.45894 0.46976 0.48132 0.48895 0.49303 0.50588 0.51542 0.52595 0.53131 0.55290 0.56221 0.57531 0.57877 0.61079 0.61875 0.66005 0.69695 0.73899 0.77672 0.80498 0.81881 0.84620 0.87530 0.89185 0.90770 0.91447 0.93246 0.94678 0.96559 0.97190 0.98221 0.98452 0.99641 1.01456 1.03437 1.04447 1.05406 1.06072 1.07530 1.08293 1.09473 1.10996 1.12620 1.13242 1.13891 1.14941 1.16120 1.17241 1.18382 1.19640 1.20868 1.23267 1.23802 1.25434 1.25832 1.27727 1.28932 1.30166 1.30639 1.33558 1.35800 1.38814 1.41000 1.45322 1.46779 1.75367 1.81034 22.44064 22.47981 22.52803 22.59945 22.60895 22.64003 22.64575 22.64993 22.65268 22.66069 22.67204 22.67620 22.70767 22.72561 41.54461 41.58422 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 O O 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 H H H H -0.287576 -0.237068 0.299123 0.169021 -0.413304 -0.724460 -0.730424 -0.723587 -0.726332 -0.726014 0.207334 0.270544 -0.322314 -0.708152 -0.698764 -0.706894 0.186670 0.220425 0.210644 0.211332 0.210821 0.236341 0.205961 0.204605 0.207354 0.221002 0.213213 0.222159 0.208263 0.226865 0.218544 0.222653 0.236723 0.212089 0.233020 0.209151 0.218871 0.214983 0.205619 0.208749 0.228273 0.218264 0.203156 0.243118 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 O O C C C C C C C C C C C C C C -0.287576 -0.237068 0.299123 0.169021 -0.006209 -0.091663 -0.083517 -0.082018 -0.069046 -0.048095 0.207334 0.270544 0.122795 -0.065147 -0.056123 -0.042356 0.00000 -1.04902351e-01 2.70036432e-01 -6.71925725e-01 1.80972490e+02 -1.74015851e+00 1.53073498e+02 1.66550445e+00 -1.76220732e+00 1.41971506e+02 -18.3729 -4.0613 -0.0004 0.0003 0.0004 2.0258 23.7974 41.3304 61.1107 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3284 41.2642 61.1055 69.4050 72.2851 94.0805 154.3251 170.8227 176.2116 194.1946 221.7088 224.0018 229.2489 237.6583 242.1253 251.0548 258.2045 271.3338 277.0527 282.7511 300.4286 309.8579 339.3151 349.4749 356.4609 365.8546 385.2160 399.1908 415.5524 416.3003 458.7298 501.4654 557.2336 589.9976 712.8845 731.2888 740.2808 757.6691 826.7972 870.5385 887.0175 907.8199 918.1358 925.7094 927.4576 929.9045 935.8566 940.7360 943.7019 945.6579 958.2121 981.8562 1008.4765 1022.8866 1024.8100 1032.7642 1052.4311 1078.1977 1132.6559 1146.6531 1202.4681 1207.4235 1216.5954 1227.3864 1249.5495 1252.2534 1268.9793 1305.3117 1328.3799 1350.0253 1357.8412 1371.1623 1373.3004 1375.6099 1377.8144 1378.1827 1398.5463 1403.9069 1404.1502 1440.8428 1449.9302 1454.9752 1456.6274 1461.3361 1463.8150 1465.5674 1467.4299 1469.6340 1470.3119 1475.1955 1479.0713 1481.7160 1483.3311 1490.4797 1494.4790 1497.9919 1503.4417 1619.5857 2962.1910 2964.4505 2968.3519 2969.6717 2972.9433 2975.3835 2978.7559 2983.7171 2996.1896 3002.6425 3031.4825 3054.9921 3060.2222 3061.5884 3061.9252 3065.3109 3068.3679 3071.4670 3075.0808 3076.4157 3076.9727 3079.3501 3081.3747 3087.6704 3094.0475 3094.3855 3095.8391 3107.6336 2.9745 2.8968 3.0559 4.1341 4.4779 3.4842 2.2712 1.6451 1.3856 2.6276 1.2115 1.5483 1.1465 1.2418 1.3280 1.6839 2.0443 1.2552 1.2090 1.4183 1.8693 2.5285 2.6512 2.6162 2.1996 2.4649 2.3818 2.0374 2.2709 1.9507 2.5029 2.5663 4.1122 3.4622 6.0108 3.9874 3.8172 4.2093 2.6030 2.0406 2.5923 2.0748 2.1655 1.7696 1.7798 1.5687 1.4802 1.4702 1.2099 1.2499 2.2729 1.7147 1.3385 1.4343 1.4511 1.4138 1.4651 3.4764 2.5658 1.6376 2.4308 1.7727 2.7022 3.3120 3.3366 3.1683 3.0957 1.5774 1.4684 1.3141 1.2730 1.1982 1.1988 1.1989 1.2000 1.2071 1.2076 1.2128 1.1998 1.0956 1.0701 1.0497 1.0551 1.0510 1.0475 1.0512 1.0532 1.0533 1.0517 1.0507 1.0562 1.0589 1.0586 1.0641 1.0660 1.0629 1.0548 9.4976 1.0512 1.0442 1.0351 1.0360 1.0356 1.0383 1.0345 1.0367 1.0363 1.0556 1.0979 1.0992 1.0997 1.1001 1.0993 1.1002 1.0988 1.1003 1.1003 1.0994 1.0994 1.1048 1.1005 1.1000 1.0993 1.0986 1.0973 1.0978 0.0010 0.0029 0.0067 0.0117 0.0138 0.0182 0.0319 0.0283 0.0253 0.0584 0.0351 0.0458 0.0355 0.0413 0.0459 0.0625 0.0803 0.0544 0.0547 0.0668 0.0994 0.1430 0.1798 0.1883 0.1647 0.1944 0.2082 0.1913 0.2310 0.1992 0.3103 0.3802 0.7523 0.7101 1.7998 1.2564 1.2325 1.4237 1.0484 0.9111 1.2017 1.0075 1.0755 0.8935 0.9020 0.7992 0.7638 0.7666 0.6348 0.6586 1.2296 0.9739 0.8021 0.8842 0.8979 0.8885 0.9561 2.3811 1.9394 1.2686 2.0708 1.5226 2.3565 2.9397 3.0694 2.9273 2.9371 1.5835 1.5267 1.4111 1.3829 1.3273 1.3321 1.3367 1.3422 1.3509 1.3916 1.4084 1.3938 1.3401 1.3254 1.3092 1.3190 1.3223 1.3225 1.3303 1.3362 1.3403 1.3395 1.3471 1.3613 1.3697 1.3723 1.3928 1.4028 1.4052 1.4047 14.6782 5.4344 5.4064 5.3734 5.3828 5.3928 5.4156 5.4080 5.4376 5.4811 5.6076 5.9445 6.0445 6.0677 6.0753 6.0721 6.0910 6.0951 6.1157 6.1301 6.1303 6.1328 6.1724 6.1566 6.1788 6.2004 6.1980 6.1964 6.2463 0.1034 0.1515 0.2656 1.1507 0.1701 0.8847 0.8661 0.0937 0.2207 0.2536 0.3186 0.5928 0.3260 0.9743 0.5996 1.4102 1.2499 0.2925 0.3544 1.0798 0.3289 1.1149 4.9849 5.4595 1.1959 0.8898 0.4381 0.8663 3.3007 1.1813 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