Gaussian 09 GINC-KIMIK2064 CBGUSER 000260374 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:11,9,18,8,6,7,4,13,14,15,16,5,10,3,12,17,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,15.3,16.3/rA:45ONCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s7;s6;s2;s8;s10;s12;s12;s13;s14;s1s15s16;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5685.inp" -scrdir="/scratch/" chk=000260374.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 000260374 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 17 18 5 10 30 4 5 6 19 7 20 21 22 23 9 24 25 8 26 27 11 28 29 31 32 33 12 34 35 36 37 38 13 14 15 39 16 40 17 41 17 42 43 44 45 1.3794 1.4472 1.4956 1.4989 1.0287 1.5429 1.5474 1.5437 1.1197 1.5336 1.1077 1.1081 1.1123 1.1139 1.527 1.1096 1.1068 1.5355 1.107 1.107 1.527 1.1076 1.1077 1.0959 1.095 1.0969 1.5075 1.1129 1.116 1.0958 1.0959 1.0959 1.4065 1.4012 1.3904 1.0898 1.3981 1.0927 1.4101 1.0869 1.3997 1.0839 1.0977 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 10 4 4 4 5 5 6 3 3 3 7 7 20 2 2 2 3 3 22 3 3 3 9 9 24 4 4 4 8 8 26 7 7 7 11 11 28 6 6 6 31 31 32 2 2 2 12 12 34 8 8 8 36 36 37 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 1 1 1 43 43 44 1 2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 10 30 30 5 6 19 6 19 19 7 20 21 20 21 21 3 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 28 29 28 29 29 31 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 13 14 14 15 39 39 16 40 40 17 41 41 17 42 42 15 16 16 43 44 45 44 45 45 117.8029 111.4016 109.5906 109.3272 112.4161 110.0144 107.9149 111.4556 106.6659 108.1668 112.6731 110.0424 109.1119 110.0696 109.3619 105.312 112.2767 112.8925 106.935 108.9738 108.9712 106.552 112.3988 109.5424 109.8354 109.5254 109.3422 105.9934 111.4261 109.9644 110.1247 109.7501 109.654 105.7656 111.7078 109.8872 109.8769 109.6953 109.7051 105.7976 110.9684 111.9061 111.3182 107.5417 107.151 107.7353 109.8084 113.1565 107.3001 110.7545 109.5273 106.1275 111.6435 111.1549 111.6358 107.3745 107.4065 107.3941 120.3848 119.9781 119.6355 120.6302 119.9959 119.3739 120.8956 119.3456 119.7569 118.6443 121.8113 119.5444 118.3805 119.9015 121.718 112.5713 125.6156 121.8131 101.8066 110.3484 110.3502 110.9897 110.9936 111.9192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 17 17 17 10 10 10 30 30 30 5 5 5 30 30 30 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 2 2 34 34 35 35 10 10 14 14 10 10 13 13 12 12 39 39 12 12 40 40 13 13 41 41 14 14 42 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 18 18 18 5 5 5 5 5 5 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 15 16 43 44 45 3 22 23 3 22 23 12 34 35 12 34 35 7 20 21 7 20 21 7 20 21 2 22 23 2 22 23 2 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 31 32 33 31 32 33 31 32 33 11 28 29 11 28 29 11 28 29 36 37 38 36 37 38 36 37 38 13 14 13 14 13 14 15 39 15 39 16 40 16 40 17 41 17 41 17 42 17 42 1 16 1 16 1 15 1 15 179.9645 -0.0776 -179.9652 -62.0722 62.1365 165.3099 41.6417 -75.2197 44.1919 -79.4763 163.6623 -167.5966 -43.284 73.437 -46.3249 77.9877 -165.2913 -64.2654 58.9835 174.065 170.8891 -65.862 49.2195 53.0825 176.3314 -68.5871 -61.2954 64.5343 -179.5691 62.7547 -171.4157 -55.5191 -179.3832 -53.5536 62.343 -161.2413 76.7608 -39.2696 73.3632 -48.6347 -164.665 -43.5908 -165.5887 78.381 -177.9206 -55.9983 60.1685 58.8457 -179.232 -63.0653 -56.3928 65.5295 -178.3038 179.2856 59.1532 -61.4687 -58.7069 -178.8393 60.5389 57.0342 -63.0982 176.2799 -179.8856 58.1253 -57.8912 58.0682 -63.921 -179.9374 -57.7026 -179.6918 64.2918 60.2445 -179.8855 -59.9958 -177.656 -57.786 62.1037 -61.8486 58.0214 177.9111 125.1658 -55.3039 -0.5296 179.0007 -117.2463 62.284 179.2102 -0.7214 -0.3217 179.7467 -179.392 1.0973 0.1418 -179.3689 0.2499 -179.8138 -179.8181 0.1183 0.1014 -179.8894 179.6101 -0.3807 179.9595 -0.0002 0.0217 -179.938 179.8717 -0.1741 -0.1376 179.8166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 270 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 45 45 45 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= 13203 NPrTT= 65439 LenC2= 11333 LenP2D= 35130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.92D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00139 0.00222 0.00271 0.00296 0.00330 0.00376 0.00401 0.00409 0.00489 0.01073 0.01485 0.01818 0.01975 0.02009 0.02037 0.02066 0.02086 0.02101 0.02109 0.02140 0.02159 0.03213 0.03358 0.03454 0.03473 0.03501 0.04233 0.04718 0.04743 0.04776 0.04788 0.04822 0.05026 0.05133 0.05370 0.05485 0.05497 0.05549 0.05559 0.06394 0.08355 0.08396 0.08558 0.08825 0.09442 0.09926 0.09980 0.10594 0.11744 0.11946 0.12239 0.12261 0.12465 0.12948 0.13527 0.15687 0.15836 0.15893 0.15970 0.15996 0.16000 0.16001 0.16002 0.16009 0.16016 0.16029 0.16069 0.16494 0.17657 0.17847 0.21447 0.21654 0.21865 0.21925 0.22060 0.22793 0.23045 0.23106 0.23333 0.23970 0.24978 0.25381 0.27203 0.28528 0.28821 0.29187 0.29433 0.29454 0.29837 0.30558 0.31623 0.31892 0.31925 0.32239 0.32340 0.32413 0.32572 0.32755 0.32802 0.32845 0.32856 0.32904 0.32955 0.32997 0.33169 0.33894 0.33983 0.34127 0.34145 0.34151 0.34167 0.34262 0.34322 0.34395 0.34505 0.34749 0.34928 0.35165 0.35657 0.39757 0.41325 0.41727 0.43160 0.44882 0.45100 0.45239 0.47558 0.49756 RFO step: Lambda=-5.18098350D-09. 1 2 0.00202011 0.00000095 0.00000044 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 R43 R44 R45 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 2.65797 2.76575 2.79414 2.79507 1.94511 2.93915 2.93201 2.93527 2.10359 2.92169 2.09948 2.09727 2.11433 2.09306 2.91807 2.09250 2.09636 2.92198 2.09820 2.09647 2.91766 2.09626 2.09669 2.08963 2.09240 2.08837 2.88102 2.11553 2.09884 2.09117 2.08926 2.09096 2.68229 2.67392 2.66028 2.07356 2.67112 2.06986 2.67751 2.06804 2.67855 2.06832 2.07884 2.09342 2.09358 2.04882 2.00183 1.95734 1.93773 1.96806 1.92341 1.87337 1.95835 1.85028 1.88505 2.01390 1.91304 1.88334 1.91181 1.89313 1.84037 1.96412 1.96404 1.87640 1.90485 1.90205 1.84766 1.99882 1.89143 1.89036 1.90858 1.90210 1.86819 1.96961 1.90817 1.92679 1.90556 1.89716 1.85280 1.97274 1.90483 1.90542 1.91201 1.91184 1.85315 1.93573 1.94126 1.94804 1.87990 1.87211 1.88371 1.95596 1.97570 1.86455 1.90127 1.91544 1.84695 1.93784 1.94641 1.93702 1.88071 1.87765 1.88138 2.10817 2.11095 2.06374 2.11590 2.08740 2.07988 2.11869 2.06460 2.09988 2.09004 2.12208 2.07104 2.08425 2.08556 2.11337 2.01261 2.17689 2.09368 1.83570 1.94446 1.94487 1.91374 1.91355 1.91017 3.14010 -0.00548 -3.13668 -1.06454 1.07438 -3.03104 1.09123 -0.93648 1.02087 -1.14005 3.11542 3.04898 -1.07540 0.95051 -0.99304 1.16576 -3.09151 -0.98271 1.18496 -3.10253 3.09724 -1.01827 0.97742 1.04855 -3.06697 -1.07127 -1.07862 1.11477 3.12491 1.10573 -2.98405 -0.97392 -3.12359 -0.93019 1.07994 -2.95521 1.19229 -0.82868 1.11929 -1.01639 -3.03736 -0.91376 -3.04945 1.21276 -3.03621 -0.91194 1.12010 1.07867 -3.08025 -1.04821 -0.92168 1.20259 -3.04856 3.05617 0.96438 -1.14057 -1.10067 3.09072 0.98578 0.93606 -1.15573 3.02251 -3.13017 1.02078 -0.99773 1.02728 -1.10496 -3.12346 -0.98667 -3.11891 1.14577 1.04801 -3.13750 -1.03953 -3.10697 -1.00929 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0.00011 0.00011 0.00013 0.00014 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00003 0.00001 -0.00006 -0.00004 -0.00003 -0.00003 0.00006 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00017 0.00005 0.00010 0.00003 0.00005 -0.00004 0.00001 -0.00005 -0.00001 -0.00006 0.00010 0.00001 -0.00004 0.00002 -0.00004 -0.00004 0.00006 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00004 -0.00002 -0.00006 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00002 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0.00016 -0.00015 -0.00016 -0.00020 -0.00022 -0.00019 -0.00021 -0.00004 -0.00004 -0.00002 -0.00002 0.00005 0.00008 0.00003 0.00006 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00007 0.00004 0.00004 0.00002 -0.00006 -0.00003 -0.00008 -0.00005 2.65794 2.76576 2.79408 2.79503 1.94508 2.93911 2.93208 2.93526 2.10359 2.92168 2.09949 2.09728 2.11432 2.09305 2.91805 2.09250 2.09636 2.92199 2.09820 2.09646 2.91763 2.09627 2.09669 2.08964 2.09241 2.08837 2.88104 2.11553 2.09883 2.09118 2.08926 2.09096 2.68228 2.67392 2.66028 2.07356 2.67110 2.06987 2.67751 2.06805 2.67857 2.06832 2.07884 2.09342 2.09358 2.04885 2.00200 1.95739 1.93782 1.96809 1.92346 1.87332 1.95836 1.85023 1.88504 2.01384 1.91314 1.88336 1.91177 1.89316 1.84033 1.96409 1.96410 1.87640 1.90485 1.90202 1.84768 1.99883 1.89147 1.89035 1.90852 1.90214 1.86818 1.96960 1.90814 1.92679 1.90556 1.89718 1.85282 1.97273 1.90481 1.90541 1.91205 1.91186 1.85314 1.93573 1.94129 1.94801 1.87989 1.87211 1.88373 1.95593 1.97577 1.86456 1.90126 1.91539 1.84697 1.93784 1.94644 1.93701 1.88071 1.87762 1.88139 2.10820 2.11092 2.06375 2.11590 2.08741 2.07987 2.11867 2.06459 2.09990 2.09005 2.12208 2.07104 2.08427 2.08555 2.11336 2.01263 2.17689 2.09366 1.83569 1.94446 1.94486 1.91375 1.91356 1.91018 3.13994 -0.00561 -3.13659 -1.06445 1.07447 -3.03096 1.09130 -0.93647 1.02062 -1.14030 3.11511 3.04829 -1.07609 0.94989 -0.99343 1.16538 -3.09183 -0.98301 1.18465 -3.10283 3.09687 -1.01866 0.97705 1.04818 -3.06735 -1.07164 -1.07929 1.11415 3.12428 1.10517 -2.98457 -0.97444 -3.12419 -0.93075 1.07938 -2.95617 1.19137 -0.82960 1.11825 -1.01739 -3.03836 -0.91475 -3.05039 1.21182 -3.03628 -0.91204 1.12001 1.07854 -3.08041 -1.04836 -0.92175 1.20249 -3.04865 3.05566 0.96386 -1.14110 -1.10117 3.09023 0.98526 0.93554 -1.15625 3.02197 -3.13038 1.02054 -0.99793 1.02710 -1.10516 -3.12363 -0.98688 -3.11914 1.14557 1.04813 -3.13737 -1.03938 -3.10686 -1.00917 1.08882 -1.08071 1.01698 3.11497 2.50102 -0.66825 0.30101 -2.86827 -1.71361 1.40030 3.10284 -0.03789 -0.01181 3.13065 -3.10759 0.04131 0.00701 -3.12728 0.00707 -3.14099 -3.13538 -0.00026 0.00244 -3.14048 3.13658 -0.00634 3.14054 0.00269 0.00523 -3.13262 3.13835 -0.00736 -0.00189 3.13558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.008065 0.002020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.277588e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 17 18 5 10 30 4 5 6 19 7 20 21 22 23 9 24 25 8 26 27 11 28 29 31 32 33 12 34 35 36 37 38 13 14 15 39 16 40 17 41 17 42 43 44 45 1.4065 1.4636 1.4786 1.4791 1.0293 1.5553 1.5516 1.5533 1.1132 1.5461 1.111 1.1098 1.1189 1.1076 1.5442 1.1073 1.1093 1.5462 1.1103 1.1094 1.544 1.1093 1.1095 1.1058 1.1073 1.1051 1.5246 1.1195 1.1107 1.1066 1.1056 1.1065 1.4194 1.415 1.4078 1.0973 1.4135 1.0953 1.4169 1.0944 1.4174 1.0945 1.1001 1.1078 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 5 5 10 4 4 4 5 5 6 3 3 3 7 7 20 2 2 2 3 3 22 3 3 3 9 9 24 4 4 4 8 8 26 7 7 7 11 11 28 6 6 6 31 31 32 2 2 2 12 12 34 8 8 8 36 36 37 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 1 1 1 43 43 44 1 2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 10 30 30 5 6 19 6 19 19 7 20 21 20 21 21 3 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 28 29 28 29 29 31 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 13 14 14 15 39 39 16 40 40 17 41 41 17 42 42 15 16 16 43 44 45 44 45 45 117.3886 114.6964 112.1471 111.0235 112.7614 110.2031 107.336 112.2053 106.0131 108.0054 115.388 109.6089 107.9076 109.5387 108.4686 105.4454 112.5359 112.531 107.5096 109.14 108.9796 105.8633 114.5239 108.3709 108.3099 109.3533 108.9822 107.0394 112.8503 109.3299 110.397 109.1806 108.699 106.1575 113.0299 109.1387 109.1725 109.5502 109.5403 106.1776 110.9094 111.2263 111.6147 107.7105 107.2642 107.9285 112.0684 113.1993 106.8306 108.9346 109.7469 105.8223 111.0299 111.5214 110.9828 107.757 107.5815 107.7953 120.7894 120.9487 118.2435 121.2324 119.5993 119.1683 121.3918 118.2927 120.3142 119.7507 121.5864 118.6619 119.4188 119.4937 121.0874 115.3142 124.7263 119.9591 105.1777 111.4094 111.4329 109.6494 109.6382 109.4449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 17 17 17 10 10 10 30 30 30 5 5 5 30 30 30 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 2 2 34 34 35 35 10 10 14 14 10 10 13 13 12 12 39 39 12 12 40 40 13 13 41 41 14 14 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 18 18 18 5 5 5 5 5 5 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 15 16 43 44 45 3 22 23 3 22 23 12 34 35 12 34 35 7 20 21 7 20 21 7 20 21 2 22 23 2 22 23 2 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 31 32 33 31 32 33 31 32 33 11 28 29 11 28 29 11 28 29 36 37 38 36 37 38 36 37 38 13 14 13 14 13 14 15 39 15 39 16 40 16 40 17 41 17 41 17 42 17 42 1 16 1 16 1 15 1 179.9142 -0.3137 -179.7185 -60.9936 61.5577 -173.6657 62.523 -53.6566 58.4914 -65.3199 178.5005 174.6939 -61.616 54.4601 -56.8968 66.7934 -177.1306 -56.3052 67.8931 -177.7619 177.4589 -58.3428 56.0022 60.0773 -175.7244 -61.3795 -61.8006 63.8719 179.0439 63.3539 -170.9736 -55.8015 -178.9684 -53.2959 61.8762 -169.3211 68.3131 -47.48 64.1308 -58.235 -174.0281 -52.3549 -174.7207 69.4862 -173.962 -52.2505 64.1769 61.803 -176.4855 -60.0581 -52.8084 68.9031 -174.6695 175.1054 55.2547 -65.3496 -63.0638 177.0854 56.4811 53.6323 -66.2185 173.1773 -179.3456 58.4861 -57.1655 58.8587 -63.3096 -178.9613 -56.5321 -178.7004 65.648 60.0463 -179.7656 -59.5609 -178.0162 -57.8281 62.3767 -61.9276 58.2605 178.4652 143.3064 -38.2786 17.258 -164.3271 -98.1721 80.2429 177.7815 -2.1686 -0.6754 179.3744 -178.0547 2.3622 0.3996 -179.1835 0.4062 -179.966 -179.6434 -0.0156 0.1405 -179.9371 179.7152 -0.3623 179.9356 0.1519 0.2969 -179.4868 179.8175 -0.4204 -0.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,9,18,8,6,7,4,13,14,15,16,5,10,3,12,17,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,15.3,16.3/rA:45ONCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s7;s6;s2;s8;s10;s12;s12;s13;s14;s1s15s16;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.355263 0.000000 8.665026 2.526975 0.000000 8.420308 3.059062 1.542889 0.000000 7.797644 1.495583 1.547355 2.568188 0.000000 8.875854 3.055431 1.543669 2.528583 2.554335 0.000000 8.787651 3.760595 2.560590 1.533599 3.116331 3.904830 0.000000 8.958579 4.878042 3.920372 2.535780 4.528746 5.055997 1.535509 0.000000 9.831706 3.902348 2.551693 3.874594 3.185484 1.527019 5.062884 6.353316 0.000000 5.663136 1.498879 3.843912 4.310914 2.473744 4.503547 4.630756 5.666555 5.153729 0.000000 9.638387 5.914213 5.094841 3.896185 5.481545 6.388207 2.534599 1.527042 7.575761 6.432613 0.000000 4.156280 2.459809 4.941939 5.111654 3.786649 5.416069 5.478841 6.218738 6.218058 1.507511 6.996166 0.000000 3.607133 3.587091 5.895016 5.807390 4.766452 6.563912 5.871587 6.367611 7.467276 2.528958 6.905245 1.406469 0.000000 3.708394 2.981212 5.408358 5.634182 4.444158 5.493860 6.303770 7.008442 6.245643 2.519303 7.967010 1.401203 2.427038 0.000000 2.320420 4.737598 7.055048 6.843961 6.031009 7.588202 6.965815 7.264345 8.547060 3.809608 7.798585 2.429807 1.390377 2.807817 0.000000 2.471984 4.299113 6.655107 6.700542 5.783993 6.678746 7.342556 7.841585 7.496947 3.811570 8.766163 2.435143 2.814663 1.398112 2.455333 0.000000 1.379388 5.005293 7.368208 7.225203 6.442843 7.619890 7.618454 7.941750 8.541424 4.290524 8.674663 2.783076 2.408589 2.402991 1.410123 1.399731 0.000000 1.447201 7.089323 9.348582 9.156006 8.577235 9.333800 9.710217 9.893729 10.234320 6.559773 10.706906 5.078064 4.824482 4.268397 3.661343 2.873058 2.420606 0.000000 9.692358 3.459241 1.119742 2.167299 2.154515 2.171309 2.733001 4.158467 2.659560 4.612122 5.147417 5.850220 6.751923 6.412101 7.978702 7.696257 8.378940 10.419019 0.000000 7.447829 2.714557 2.186070 1.107686 2.812109 2.821137 2.178252 2.776815 4.297534 3.942437 4.196253 4.447491 5.113452 4.850378 6.017505 5.796933 6.304022 8.141924 3.093537 0.000000 9.196566 4.022516 2.174396 1.108119 3.514346 2.672212 2.169488 2.746424 3.996686 5.356311 4.172668 6.093307 6.806630 6.480219 7.765646 7.481817 8.055424 9.841020 2.545594 1.761582 0.000000 8.048707 2.183646 2.179632 2.843845 1.112325 3.504021 2.797878 4.223982 4.097805 2.643280 4.901140 4.014284 4.726241 4.953084 6.067351 6.254931 6.707421 8.977039 2.426941 3.215196 3.860103 0.000000 8.289188 2.109054 2.180775 3.519667 1.113913 2.753443 4.113516 5.578762 2.813240 2.815481 6.487450 4.212853 5.314328 4.746559 6.584348 6.137877 6.914839 8.998705 2.487358 3.821288 4.336911 1.784387 0.000000 7.960953 2.622591 2.181729 2.910055 2.707669 1.109569 4.343532 5.379539 2.166912 4.059469 6.761151 4.736004 5.946957 4.602439 6.855265 5.719227 6.738505 8.330448 3.083140 2.767561 3.188918 3.769460 2.944525 0.000000 9.441970 3.949393 2.183459 2.614937 3.496625 1.106830 4.050938 4.968296 2.162510 5.437705 6.374730 6.233981 7.312443 6.253038 8.260118 7.332240 8.251532 9.844497 2.629677 2.939739 2.285517 4.336450 3.815608 1.770019 0.000000 9.806182 4.434493 2.781053 2.176392 3.455231 4.154170 1.106999 2.175322 5.071932 5.290497 2.767193 6.314407 6.750077 7.173334 7.915936 8.289013 8.602893 10.739321 2.484841 3.095440 2.543225 3.019597 4.268679 4.820854 4.267213 0.000000 8.182933 3.316755 2.816241 2.178469 2.772786 4.273764 1.107037 2.174116 5.342339 3.874146 2.762820 4.756220 5.039664 5.753658 6.206611 6.810833 6.988140 9.203014 3.073695 2.539368 3.090755 2.173847 3.782293 4.572183 4.665279 1.765479 0.000000 9.705508 5.531210 4.199772 2.768736 5.116709 5.119345 2.177563 1.107643 6.413261 6.496328 2.167674 7.052108 7.298988 7.709231 8.150348 8.526607 8.715094 10.543952 4.353221 3.105324 2.514901 4.957726 6.115223 5.529214 4.794532 2.538459 3.092431 0.000000 8.058228 4.679178 4.220050 2.766740 4.680368 5.212526 2.177480 1.107710 6.625416 5.402903 2.167849 5.695877 5.751617 6.404897 6.500119 7.093458 7.121947 8.969815 4.712358 2.545912 3.063761 4.491797 5.783665 5.308656 5.147461 3.093237 2.539421 1.766902 0.000000 6.052739 1.028729 2.624928 2.602138 2.080095 3.197064 3.319580 4.192707 4.356571 2.079800 5.311573 2.564343 3.468659 3.055488 4.494586 4.186116 4.771293 6.805206 3.657353 1.959560 3.540207 2.606542 2.957042 2.717436 3.862334 4.184437 2.979183 4.834649 3.834769 0.000000 10.163918 4.630776 3.505951 4.675794 4.150377 2.174936 5.983044 7.176869 1.095856 5.885007 8.475491 6.802565 8.109988 6.617150 9.091468 7.778780 8.926782 10.418853 3.693519 4.970328 4.652805 5.127017 3.758749 2.504647 2.489882 6.041807 6.317306 7.147168 7.377237 5.040289 0.000000 10.766544 4.633864 2.819845 4.108196 3.626381 2.185972 5.108587 6.418020 1.095000 5.846384 7.538870 7.027901 8.211013 7.191519 9.358742 8.474281 9.457458 11.234116 2.473528 4.764071 4.108245 4.332140 3.247368 3.093480 2.542152 4.882111 5.476648 6.399951 6.861268 5.066242 1.767275 0.000000 9.489958 3.578843 2.829892 4.307376 2.893203 2.180140 5.356637 6.750210 1.096949 4.604896 7.881800 5.746076 7.029621 5.810806 8.148694 7.118604 8.168204 9.925026 2.970479 4.659762 4.671825 3.789439 2.186901 2.522164 3.085450 5.390045 5.414438 6.972843 6.988200 4.261495 1.764419 1.770344 0.000000 6.122896 2.190222 4.058978 4.400455 2.659533 5.031511 4.341365 5.353532 5.693384 1.112885 5.879585 2.167977 2.618992 3.442742 4.007533 4.602433 4.802333 7.182114 4.653718 4.179829 5.501796 2.341580 3.100092 4.782815 5.932790 4.924193 3.404869 6.289515 5.185305 2.600106 6.546463 6.226494 5.160778 0.000000 6.131207 2.118240 4.271679 5.046137 2.806429 4.759837 5.443647 6.610953 5.086163 1.115993 7.368330 2.154696 3.234960 2.837581 4.426581 4.150938 4.773696 6.926605 4.925205 4.793739 6.054361 3.058011 2.691802 4.332151 5.794042 5.965998 4.709685 7.404394 6.432544 2.965257 5.764233 5.786738 4.337079 1.781553 0.000000 9.103147 5.684461 5.271998 4.227824 5.342200 6.660081 2.806452 2.183370 7.809214 5.953003 1.095835 6.478884 6.239359 7.569899 7.146971 8.349927 8.145205 10.261959 5.382292 4.424407 4.746241 4.625469 6.332736 6.947958 6.816351 3.132677 2.580995 3.091676 2.536616 5.142211 8.756420 7.837515 7.968231 5.269700 6.888394 0.000000 9.956222 6.777553 6.025509 4.706575 6.467758 7.224917 3.492586 2.177292 8.481208 7.285641 1.095855 7.694495 7.491121 8.615274 8.242839 9.289807 9.105338 11.010946 6.129941 4.876307 4.845725 5.938787 7.503253 7.544691 7.110322 3.776134 3.773400 2.503299 2.504964 6.079281 9.329985 8.463964 8.843131 6.759074 8.271919 1.766056 0.000000 10.588431 6.401883 5.253460 4.227623 5.725557 6.585547 2.804409 2.183313 7.627760 6.958093 1.095886 7.696516 7.687574 8.699723 8.673851 9.596055 9.568487 11.662433 5.068108 4.767309 4.411050 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8.493325 7.848856 9.460298 8.881940 9.639938 11.272562 4.351461 3.182008 2.519004 4.958926 6.127438 5.487277 4.887161 2.526874 3.088278 0.000000 9.273294 4.791663 4.287639 2.795388 4.805139 5.237268 2.179161 1.109519 6.707290 5.885351 2.181920 6.422296 7.151028 6.654433 7.998926 7.554243 8.184755 9.790233 4.782247 2.602723 3.040039 4.656050 5.898577 5.209948 5.196245 3.094049 2.535830 1.774090 0.000000 6.387970 1.029307 2.755443 2.745082 2.096000 3.427185 3.226223 4.219521 4.469492 2.083153 5.219173 2.701585 3.793870 3.064863 4.849070 4.300845 5.058145 7.038406 3.742647 2.236377 3.772669 2.534327 2.979500 2.971656 4.195659 4.033479 2.708406 4.959018 3.943509 0.000000 9.535827 4.621508 3.556340 4.732086 4.179781 2.196828 6.107702 7.286967 1.105787 5.582254 8.641421 6.340097 7.741043 5.943291 8.630621 7.053474 8.331084 9.626039 3.778549 4.922844 4.752434 5.175509 3.796072 2.548991 2.484119 6.230126 6.444067 7.259688 7.418106 5.229640 0.000000 10.293972 4.486815 2.847229 4.219582 3.510401 2.201944 5.313701 6.629647 1.107253 5.460086 7.815751 6.574357 7.909036 6.551747 9.008888 7.839312 8.979892 10.605636 2.564388 4.785694 4.278107 4.246978 3.043967 3.107408 2.570935 5.146911 5.677215 6.610304 7.011856 5.138780 1.787094 0.000000 8.694484 3.424660 2.929265 4.384922 2.905165 2.205219 5.514279 6.897327 1.105119 4.131624 8.087208 5.090774 6.425893 5.016693 7.457209 6.279169 7.395411 9.028780 3.196485 4.622053 4.792214 3.863913 2.224858 2.517081 3.105175 5.609694 5.576410 7.118218 7.072170 4.261279 1.780279 1.789034 0.000000 6.213489 2.178426 4.291757 4.779620 2.826650 5.125209 4.768941 5.927954 5.579407 1.119493 6.449531 2.164538 2.641425 3.450994 4.043460 4.622972 4.855419 7.249558 4.912376 4.632717 5.874923 2.701455 3.088889 4.861588 6.117024 5.211487 3.863343 6.829531 5.865477 2.538488 6.450300 6.079328 4.923274 0.000000 6.218546 2.091070 4.079038 5.022108 2.668973 4.439491 5.482856 6.806728 4.483255 1.110659 7.598764 2.168430 3.136862 3.006529 4.375694 4.289612 4.841838 7.046299 4.702377 4.901220 6.000842 3.096239 2.370553 4.142321 5.533513 5.850587 4.836442 7.533343 6.767341 2.966838 5.224732 5.082412 3.615987 1.779003 0.000000 10.150313 5.635662 5.388053 4.281445 5.421884 6.748826 2.847115 2.198778 7.992925 6.320687 1.106601 7.056447 7.457104 7.744506 8.450367 8.707821 9.032495 10.966328 5.578789 4.471446 4.774948 4.744725 6.430121 6.893660 6.931532 3.181951 2.601157 3.108761 2.547517 4.939221 8.908637 8.100478 8.160771 5.842572 7.176482 0.000000 11.281759 6.815562 6.128209 4.774981 6.555504 7.319304 3.540498 2.204211 8.669795 7.720330 1.105588 8.396104 8.904909 8.876911 9.809259 9.783514 10.222641 11.943473 6.260504 4.961968 4.878478 6.036568 7.591025 7.505542 7.231319 3.824379 3.804719 2.528142 2.530822 6.055163 9.481300 8.736887 9.038681 7.396320 8.575801 1.786937 0.000000 11.566219 6.323765 5.339772 4.284892 5.720736 6.701616 2.842561 2.198096 7.861229 7.207082 1.106487 8.165552 8.756722 8.795425 9.850355 9.886431 10.375016 12.314446 5.206833 4.831908 4.457303 5.038168 6.636486 7.103956 6.698782 2.624056 3.140531 2.549728 3.108435 5.784026 8.772629 7.748665 8.196309 6.810650 7.902313 1.785664 1.787280 0.000000 4.550836 4.055974 6.478572 6.767432 5.105600 7.098606 6.737074 7.609911 7.556965 2.765080 7.998894 2.181128 1.097278 3.429953 2.165992 3.920529 3.433345 5.854247 7.223858 6.337644 7.851979 5.067322 5.327395 6.567170 8.072735 7.341359 5.760230 8.593447 7.289624 4.139329 8.265424 8.211527 6.815077 2.392380 3.298902 7.214581 8.786895 8.533671 0.000000 4.673997 2.621761 4.515290 4.959034 3.912292 4.165744 5.911470 6.835585 4.662712 2.740130 7.974317 2.161270 3.419919 1.095325 3.914526 2.181885 3.441314 4.972109 5.542376 4.263842 5.710131 4.771504 4.106331 3.207446 4.985586 6.672135 5.539992 7.404935 6.381701 2.845338 4.934783 5.679487 4.191093 3.789670 3.054654 7.717927 8.720283 8.585676 4.327987 0.000000 2.562165 5.853769 8.359441 8.501353 7.160512 8.694233 8.636718 9.283948 9.197007 4.747865 9.742142 3.462197 2.189360 3.913477 1.094361 3.436426 2.166242 4.022328 9.254930 7.819332 9.507705 7.321692 7.405962 7.922148 9.594009 9.408940 7.736693 10.234508 8.718161 5.776163 9.698886 10.022946 8.476267 4.744548 5.243277 8.962030 10.365024 10.449019 2.515891 5.008739 0.000000 2.792395 4.959366 6.935409 7.131996 6.354675 6.505534 7.998689 8.650002 6.998526 4.729965 9.714110 3.449746 3.917673 2.172387 3.453038 1.094508 2.192979 2.587340 7.998073 6.242873 7.816537 7.112470 6.572638 5.451031 7.173272 8.886079 7.566113 9.246501 7.964031 4.922683 7.059478 8.063874 6.540050 5.580806 5.089506 9.366482 10.300724 10.483496 5.014922 2.505226 4.347423 0.000000 2.048235 8.228437 10.429000 10.464704 9.688603 10.149434 11.083941 11.520844 10.651919 7.645922 12.344170 6.132160 5.718863 5.369973 4.433433 3.963670 3.330487 1.100075 11.494050 9.509897 11.196421 10.258082 9.930191 9.100064 10.806656 12.034436 10.493695 12.226508 10.696493 8.065494 10.712524 11.702795 10.115909 8.182842 8.045880 11.814449 12.784715 13.222861 6.599057 6.068767 4.490856 3.681165 0.000000 2.133756 7.153755 9.260932 9.489799 8.556276 8.820210 10.280733 10.891610 9.165093 6.629954 11.858363 5.198436 5.122272 4.223909 4.092538 2.874322 2.774778 1.107792 10.301926 8.595243 10.193396 9.250209 8.673111 7.777425 9.503690 11.170237 9.760803 11.535670 10.156823 7.154520 9.147795 10.227834 8.604763 7.343391 6.869816 11.412918 12.403259 12.661371 6.123871 4.763136 4.520917 2.381093 1.804700 0.000000 2.134110 6.966607 8.990579 8.921274 8.424110 8.663737 9.620369 9.996887 9.301675 6.652058 10.920147 5.207213 5.127095 4.231234 4.096414 2.878351 2.779179 1.107875 10.083981 7.921637 9.580876 9.055226 8.767673 7.588723 9.233845 10.605854 9.135191 10.631192 9.144609 6.708405 9.351089 10.366214 8.893262 7.292237 7.160413 10.492050 11.336397 11.817213 6.126596 4.767805 4.521079 2.380541 1.804645 1.808790 0.000000 0.5210168 0.1477698 0.1304674 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= 225 225 225 225 225 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13203 NPrTT= 65439 LenC2= 11209 LenP2D= 34730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.83D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -754.402292451410 -754.535872849246 -0.133580397836 -754.796491025633 -0.260618176387 -754.796313677403 0.000177348230 -754.810869384366 -0.014555706964 -754.811601366370 -0.000731982004 -754.811635919516 -0.000034553146 -754.811640259017 -0.000004339501 -754.811677830534 -0.000037571517 -754.811678056613 -0.000000226079 -754.811678190868 -0.000000134255 -754.811678342499 -0.000000151631 -754.811678349113 -0.000000006614 -754.811678349521 -0.000000000408 -754.811678349574 -0.000000000053 -754.811678349559 0.000000000015 -754.811678350 16 7.513740515791e+02 -4.333744522060e+03 1.537958775976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 402653184 MDV= 24466209 LenX= 24466209 LenY= 24411012 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70381193e-02 9.16246978e-02 -3.14244421e-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 45 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008321800 -0.007875250 -0.001730735 0.007926383 -0.005770899 0.012220659 0.001076073 0.003062251 -0.003449272 0.002789461 0.001184923 0.004325676 -0.003422494 0.011037092 -0.000728500 -0.002568261 0.001072124 -0.002970333 -0.002589536 -0.001886278 -0.004562378 -0.000022929 -0.000680569 0.000319101 -0.003170991 0.005302352 -0.000871477 0.001220242 0.013279273 -0.002799206 0.000882063 -0.005726346 -0.002505778 0.009094886 0.001907672 0.007700497 0.003784148 -0.003529253 0.003960153 0.003206132 0.008292040 -0.001526293 0.000435651 0.000900810 -0.000167831 -0.001943967 0.002787089 -0.002981436 -0.000832064 -0.012849804 0.005216353 -0.005099130 -0.012203948 0.002249954 -0.003902367 -0.000688348 -0.002421209 -0.000847880 -0.001363560 -0.001566782 0.000996215 0.000228542 0.000495450 -0.001443257 -0.002811171 0.001475656 0.001272555 -0.003868877 -0.000247750 0.000933441 -0.001036532 0.001500952 0.002236634 -0.000807084 -0.000210074 0.002001516 0.000799636 -0.000347874 -0.001104051 -0.001614236 -0.000093404 0.000975484 0.001164178 -0.000177623 -0.001305699 0.000542808 0.000332689 -0.002149838 -0.002255032 -0.001413469 -0.000929479 0.005888971 -0.003317769 0.007391901 -0.000825509 0.001782658 -0.002864021 0.001109199 0.004491018 0.001423685 -0.002876804 -0.000587178 0.002610733 -0.002441596 -0.001424218 -0.004831905 -0.000832364 0.004860114 0.000793803 -0.006017291 -0.003454974 0.006074296 0.001880765 0.002671641 0.003065737 -0.002074761 0.002967556 0.001566817 0.001313775 0.000346799 -0.002994705 -0.003607480 -0.000396830 -0.003971717 0.003931377 -0.004195891 -0.004714158 0.004636325 -0.005075893 -0.004041469 0.008533189 0.000373454 0.001313862 0.004788602 -0.008066201 0.013279273 0.004111857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -754.820528883055 -754.820585583484 -0.000056700430 -754.820838858888 -0.000253275404 -754.820838746037 0.000000112851 -754.820839432228 -0.000000686191 -754.820839548258 -0.000000116030 -754.820839576146 -0.000000027888 -754.820839576970 -0.000000000824 -754.820839577118 -0.000000000148 -754.820839577128 -0.000000000010 -754.820839577 10 7.507503406748e+02 -4.299961869338e+03 1.521460286169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 402653184 MDV= 24466209 LenX= 24466209 LenY= 24411012 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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|44 H 1S|2S|45 H 1S|2S 1.13233 0.85936 0.94523 0.90147 1.07115 1.24423 1.11321 0.28428 0.42838 0.28910 1.15935 0.83101 0.83146 0.76619 0.92976 1.10560 1.01077 0.13342 0.29718 0.24830 1.17436 0.81406 0.72321 0.57757 0.88436 0.86172 0.85681 0.07387 0.01528 0.01050 1.17431 0.81418 0.72170 0.64319 0.90746 0.86525 0.87910 0.21068 0.06551 0.15344 1.17433 0.81421 0.72765 0.66296 0.81102 0.92245 0.89404 0.05697 0.23999 0.15210 1.17430 0.81423 0.72328 0.62811 0.92375 0.85059 0.87794 0.17794 0.05841 0.14739 1.17431 0.81423 0.72393 0.61564 0.90512 0.86835 0.87917 0.18399 0.06689 0.14113 1.17431 0.81427 0.72373 0.61130 0.90829 0.86142 0.87923 0.17527 0.06143 0.14460 1.17426 0.81435 0.72418 0.68960 0.91510 0.88119 0.90440 0.23753 0.16917 0.21500 1.17430 0.81419 0.72859 0.67558 0.84068 0.94538 0.85661 0.05377 0.25490 0.13309 1.17426 0.81436 0.72480 0.68505 0.91066 0.88460 0.90376 0.22294 0.17021 0.20739 1.17438 0.81400 0.75211 0.41412 0.88198 0.83536 0.87145 -0.08383 0.00106 -0.09082 1.17440 0.81406 0.75128 0.55059 0.89653 0.83279 0.88030 0.10873 0.19407 0.22048 1.17439 0.81397 0.74958 0.57777 0.90129 0.83259 0.87543 0.11362 0.22138 0.12912 1.17435 0.81410 0.74890 0.54190 0.91154 0.84893 0.86631 0.11631 0.21147 0.11824 1.17432 0.81411 0.74522 0.52812 0.89790 0.84541 0.89305 0.05218 0.19644 0.20223 1.17448 0.81403 0.77648 0.32014 0.76593 0.86644 0.89282 0.00874 0.08436 -0.02046 1.17435 0.81432 0.74806 0.68540 0.93741 0.91790 0.77957 0.20911 0.17294 0.09922 0.51510 0.31141 0.51395 0.29380 0.51380 0.29012 0.51530 0.28606 0.51731 0.26790 0.51132 0.27116 0.51497 0.29792 0.51340 0.29652 0.51583 0.28182 0.51410 0.29093 0.51401 0.29116 0.50572 0.23884 0.51118 0.27477 0.51101 0.28271 0.51265 0.26548 0.51362 0.29464 0.51293 0.26811 0.51085 0.27954 0.51137 0.27240 0.51096 0.27914 0.51640 0.25095 0.51212 0.22181 0.51204 0.24073 0.51601 0.24729 0.51326 0.24376 0.51179 0.26827 0.51184 0.26895 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268743 -0.313036 0.008254 -0.434821 -0.455715 -0.375926 -0.372761 -0.353850 -0.724770 -0.477088 -0.698024 0.430193 -0.423238 -0.389142 -0.352069 -0.348984 0.317034 -0.538272 0.173484 0.192249 0.196083 0.198631 0.214789 0.217519 0.187114 0.190072 0.202349 0.194965 0.194835 0.255441 0.214049 0.206288 0.221867 0.191745 0.218964 0.209606 0.216229 0.209899 0.232650 0.266074 0.247229 0.236700 0.242976 0.219940 0.219211 0.00000 2.53109260e-01 1.03099146e-01 -3.95562310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6433 0.2621 -1.0054 1.2221 -106.6738 -114.8731 -106.6361 -3.8135 9.8102 -2.5527 2.7205 -5.4787 2.7582 -3.8135 9.8102 -2.5527 -76.3795 -9.7240 -18.5740 -16.1650 22.3143 -68.9648 -38.2013 -6.9480 -4.7626 12.9831 -8222.2648 -2247.0358 -879.6713 -42.9432 489.5561 51.7686 -31.7042 145.8309 -36.7684 -1851.7204 -1468.7378 -497.1152 -40.6351 21.7278 38.3864 0 -754.8208396 7.392E-9 5.716E-6 2.0226394,-4.0733054,2.050666,-2.8352742,7.2936634,-1.8978352 C01 [X(C16H27N1O1)] 0.2531093 0.1030991 -0.3955623 @ 0.000015409 -0.000001485 0.000005268 0.000004690 -0.000009132 0.000017317 0.000012082 -0.000006163 -0.000022811 -0.000001695 0.000013643 0.000009470 -0.000021650 -0.000004888 0.000008474 -0.000004341 0.000006072 0.000005652 -0.000003821 0.000002428 0.000006301 0.000006383 -0.000008193 -0.000003013 -0.000000585 -0.000004526 0.000000491 0.000011980 0.000003067 -0.000005406 -0.000001349 0.000010907 -0.000011492 -0.000003438 -0.000000543 0.000000295 -0.000000179 -0.000002000 -0.000000693 -0.000004168 -0.000001269 -0.000000844 0.000007715 -0.000001329 0.000001559 0.000009047 -0.000000483 0.000007617 -0.000019617 -0.000010678 -0.000001860 -0.000007914 -0.000000101 -0.000000163 -0.000000784 -0.000000587 0.000000318 0.000002880 -0.000004432 -0.000005962 -0.000000323 0.000003510 -0.000005613 0.000001172 0.000000287 -0.000003217 0.000001248 0.000000046 -0.000003290 -0.000001311 0.000001178 0.000000108 -0.000002814 0.000004729 -0.000000859 0.000001899 0.000003324 -0.000003435 0.000000395 0.000003553 -0.000002239 -0.000000909 0.000006540 -0.000004998 0.000000011 0.000003447 -0.000002805 0.000003313 0.000008103 0.000001268 -0.000004007 0.000002177 0.000002406 -0.000002311 0.000001607 0.000001316 -0.000002558 0.000001726 0.000003276 -0.000002567 -0.000002407 -0.000001039 -0.000002973 -0.000003117 0.000000555 0.000002556 0.000000794 -0.000002466 0.000002319 0.000003220 -0.000003749 0.000002442 0.000003041 -0.000001779 0.000002036 -0.000004467 0.000000553 -0.000000028 -0.000000917 0.000001184 0.000001531 -0.000005175 0.000001687 0.000000417 -0.000001860 0.000002259 0.000000458 -0.000003596 0.000004010 -0.000000774 -0.000003593 0.000003194 0.000000126 -0.000002459 0.000003158 222.1772999999999 AuxInfo=1/0/N:11,9,18,8,6,7,4,13,14,15,16,5,10,3,12,17,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,15.3,16.3/rA:45ONCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s7;s6;s2;s8;s10;s12;s12;s13;s14;s1s15s16;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000260374 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:11,9,18,8,6,7,4,13,14,15,16,5,10,3,12,17,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,15.3,16.3/rA:45ONCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s7;s6;s2;s8;s10;s12;s12;s13;s14;s1s15s16;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6567.inp" -scrdir="/scratch/" chk=000260374-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 000260374 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000128 0.000032 0.095483 0.025784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.308296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1272.9303819028 234 540 234 69 69 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,9,18,8,6,7,4,13,14,15,16,5,10,3,12,17,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,15.3,16.3/rA:45ONCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s7;s6;s2;s8;s10;s12;s12;s13;s14;s1s15s16;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.513641 0.000000 8.867601 2.520332 0.000000 8.962752 3.077225 1.555329 0.000000 7.965260 1.478597 1.551554 2.587211 0.000000 8.790437 3.080596 1.553275 2.549577 2.577128 0.000000 9.455809 3.688174 2.621344 1.546093 3.118427 3.966371 0.000000 10.005122 4.909341 3.987719 2.576423 4.589243 5.118910 1.546243 0.000000 9.304129 3.816148 2.605433 3.949011 3.163515 1.544178 5.210897 6.495779 0.000000 5.773726 1.479090 3.863971 4.484659 2.490270 4.397448 4.834167 6.028236 4.812128 0.000000 10.749127 5.900156 5.196633 3.957727 5.542490 6.486833 2.577322 1.543961 7.773043 6.793368 0.000000 4.250171 2.491281 5.000798 5.400628 3.835058 5.277023 5.830276 6.800646 5.761464 1.524572 7.587910 0.000000 3.687788 3.731560 6.244965 6.528046 4.988202 6.656026 6.721233 7.573048 7.140379 2.560168 8.147423 1.419408 0.000000 3.766201 2.936774 5.195752 5.551884 4.352887 5.084107 6.280677 7.155906 5.587959 2.558376 8.143500 1.414977 2.432640 0.000000 2.385401 4.892185 7.395659 7.583431 6.247390 7.649935 7.845982 8.556945 8.153887 3.859844 9.148509 2.463468 1.407762 2.819304 0.000000 2.501774 4.316223 6.530288 6.756469 5.753605 6.321691 7.470992 8.187670 6.828880 3.864566 9.145647 2.466524 2.823294 1.413495 2.454076 0.000000 1.406537 5.128862 7.520091 7.685143 6.570685 7.507990 8.181147 8.838477 8.020371 4.371012 9.612272 2.846894 2.443136 2.444443 1.416878 1.417430 0.000000 1.463572 7.176282 9.350585 9.423091 8.630614 9.052803 10.089790 10.582910 9.554597 6.647390 11.460773 5.151229 4.894228 4.302880 3.724358 2.890406 2.452421 0.000000 9.894498 3.437178 1.113171 2.165639 2.144612 2.172728 2.846293 4.236127 2.778611 4.628955 5.295663 5.906460 7.102300 6.207102 8.321659 7.569877 8.527879 10.414937 0.000000 8.089145 2.821598 2.193894 1.110998 2.899725 2.773644 2.184874 2.838587 4.271467 4.222073 4.265647 4.851085 5.968306 4.834063 6.887654 5.924701 6.870589 8.482814 3.090217 0.000000 9.806554 4.082203 2.170779 1.109826 3.523655 2.727289 2.170082 2.750570 4.118810 5.527031 4.206883 6.398239 7.565849 6.407308 8.569154 7.558868 8.568196 10.153993 2.476803 1.767140 0.000000 8.435811 2.169312 2.190326 2.861847 1.118856 3.530575 2.798417 4.289039 4.110460 2.823026 4.967338 4.252140 5.178382 5.030554 6.516212 6.403227 7.042676 9.235704 2.421352 3.335067 3.838271 0.000000 8.211891 2.097256 2.179890 3.532097 1.107601 2.777757 4.128460 5.635113 2.772409 2.672671 6.554617 4.064822 5.224052 4.575110 6.492042 5.983963 6.814457 8.868580 2.471572 3.886629 4.335539 1.776541 0.000000 7.816216 2.712213 2.173229 2.837579 2.787785 1.107303 4.285964 5.320825 2.178045 3.992583 6.725747 4.590677 5.989689 4.184391 6.854185 5.338266 6.580041 8.005733 3.080057 2.610713 3.160358 3.837124 3.081155 0.000000 9.557365 4.036336 2.173929 2.666481 3.517518 1.109346 4.137451 5.059198 2.174751 5.422655 6.500944 6.234720 7.605988 5.942737 8.545895 7.096097 8.324804 9.719735 2.548030 2.940778 2.374509 4.346029 3.810104 1.782322 0.000000 10.353901 4.283132 2.815720 2.181664 3.359095 4.242315 1.110317 2.179859 5.275961 5.358627 2.811227 6.530513 7.422364 7.069922 8.631877 8.331054 9.040425 11.026959 2.590152 3.099340 2.557921 2.857809 4.193504 4.799512 4.378570 0.000000 8.766647 3.200218 2.922429 2.194717 2.830245 4.340976 1.109404 2.172914 5.490629 4.101799 2.784974 5.093720 5.845081 5.735471 7.007710 6.918149 7.483748 9.524977 3.279771 2.529933 3.096331 2.294345 3.866773 4.512282 4.751954 1.774582 0.000000 10.797746 5.584761 4.232616 2.805169 5.143618 5.181139 2.178556 1.109295 6.555788 6.827697 2.181881 7.621062 8.493325 7.848857 9.460299 8.881940 9.639938 11.272562 4.351461 3.182008 2.519004 4.958926 6.127437 5.487278 4.887161 2.526875 3.088279 0.000000 9.273294 4.791663 4.287639 2.795388 4.805139 5.237268 2.179161 1.109519 6.707290 5.885352 2.181920 6.422296 7.151028 6.654433 7.998927 7.554243 8.184756 9.790233 4.782247 2.602723 3.040039 4.656050 5.898577 5.209949 5.196244 3.094049 2.535831 1.774091 0.000000 6.387970 1.029307 2.755443 2.745082 2.096000 3.427186 3.226224 4.219521 4.469493 2.083154 5.219173 2.701585 3.793870 3.064863 4.849070 4.300844 5.058145 7.038405 3.742647 2.236377 3.772670 2.534327 2.979500 2.971656 4.195659 4.033479 2.708406 4.959019 3.943510 0.000000 9.535827 4.621508 3.556340 4.732087 4.179781 2.196828 6.107703 7.286968 1.105787 5.582254 8.641422 6.340097 7.741044 5.943291 8.630621 7.053474 8.331084 9.626039 3.778549 4.922844 4.752434 5.175510 3.796072 2.548991 2.484119 6.230127 6.444068 7.259688 7.418106 5.229640 0.000000 10.293972 4.486815 2.847229 4.219583 3.510401 2.201945 5.313701 6.629647 1.107252 5.460086 7.815751 6.574357 7.909036 6.551747 9.008888 7.839312 8.979892 10.605636 2.564388 4.785694 4.278107 4.246978 3.043967 3.107408 2.570936 5.146911 5.677215 6.610304 7.011856 5.138781 1.787095 0.000000 8.694484 3.424660 2.929265 4.384922 2.905165 2.205219 5.514280 6.897328 1.105119 4.131623 8.087209 5.090773 6.425893 5.016693 7.457209 6.279169 7.395411 9.028779 3.196485 4.622053 4.792214 3.863914 2.224859 2.517080 3.105176 5.609694 5.576409 7.118218 7.072170 4.261279 1.780279 1.789035 0.000000 6.213488 2.178425 4.291758 4.779621 2.826650 5.125209 4.768942 5.927954 5.579408 1.119493 6.449532 2.164538 2.641425 3.450994 4.043460 4.622971 4.855418 7.249557 4.912375 4.632718 5.874924 2.701456 3.088889 4.861588 6.117024 5.211487 3.863343 6.829532 5.865478 2.538488 6.450301 6.079329 4.923274 0.000000 6.218546 2.091069 4.079039 5.022109 2.668974 4.439492 5.482856 6.806728 4.483256 1.110658 7.598764 2.168429 3.136861 3.006529 4.375694 4.289612 4.841838 7.046298 4.702377 4.901220 6.000842 3.096239 2.370554 4.142321 5.533513 5.850586 4.836441 7.533343 6.767341 2.966838 5.224733 5.082413 3.615988 1.779002 0.000000 10.150313 5.635663 5.388053 4.281446 5.421884 6.748826 2.847115 2.198778 7.992926 6.320688 1.106601 7.056447 7.457104 7.744507 8.450368 8.707821 9.032496 10.966328 5.578790 4.471446 4.774948 4.744725 6.430121 6.893661 6.931532 3.181951 2.601158 3.108762 2.547517 4.939222 8.908638 8.100479 8.160772 5.842573 7.176483 0.000000 11.281759 6.815562 6.128209 4.774980 6.555503 7.319304 3.540497 2.204210 8.669795 7.720330 1.105587 8.396104 8.904909 8.876911 9.809260 9.783514 10.222641 11.943473 6.260503 4.961968 4.878478 6.036567 7.591024 7.505542 7.231318 3.824379 3.804719 2.528142 2.530822 6.055162 9.481300 8.736887 9.038681 7.396320 8.575800 1.786936 0.000000 11.566218 6.323764 5.339772 4.284892 5.720735 6.701616 2.842560 2.198095 7.861229 7.207082 1.106487 8.165552 8.756721 8.795425 9.850355 9.886431 10.375016 12.314445 5.206833 4.831908 4.457303 5.038168 6.636485 7.103956 6.698782 2.624056 3.140531 2.549728 3.108435 5.784026 8.772630 7.748665 8.196309 6.810650 7.902312 1.785663 1.787280 0.000000 4.550836 4.055974 6.478571 6.767432 5.105600 7.098605 6.737074 7.609911 7.556965 2.765080 7.998894 2.181128 1.097278 3.429952 2.165992 3.920529 3.433345 5.854247 7.223857 6.337644 7.851979 5.067321 5.327394 6.567169 8.072734 7.341358 5.760229 8.593447 7.289623 4.139329 8.265423 8.211526 6.815076 2.392379 3.298901 7.214581 8.786895 8.533671 0.000000 4.673997 2.621761 4.515290 4.959034 3.912292 4.165744 5.911470 6.835585 4.662713 2.740130 7.974317 2.161270 3.419919 1.095325 3.914526 2.181885 3.441314 4.972109 5.542375 4.263842 5.710132 4.771504 4.106331 3.207446 4.985586 6.672134 5.539992 7.404936 6.381701 2.845338 4.934783 5.679487 4.191093 3.789669 3.054654 7.717927 8.720283 8.585676 4.327987 0.000000 2.562165 5.853769 8.359441 8.501354 7.160512 8.694234 8.636718 9.283948 9.197008 4.747866 9.742142 3.462198 2.189361 3.913477 1.094361 3.436426 2.166243 4.022328 9.254929 7.819333 9.507706 7.321692 7.405962 7.922148 9.594009 9.408939 7.736693 10.234508 8.718161 5.776163 9.698886 10.022946 8.476267 4.744548 5.243277 8.962030 10.365024 10.449019 2.515891 5.008740 0.000000 2.792395 4.959367 6.935409 7.131996 6.354675 6.505534 7.998689 8.650002 6.998526 4.729965 9.714110 3.449746 3.917674 2.172387 3.453038 1.094509 2.192979 2.587340 7.998073 6.242873 7.816537 7.112470 6.572638 5.451030 7.173272 8.886079 7.566113 9.246501 7.964031 4.922683 7.059477 8.063874 6.540050 5.580805 5.089506 9.366483 10.300724 10.483496 5.014922 2.505227 4.347423 0.000000 2.048235 8.228437 10.429000 10.464704 9.688603 10.149435 11.083942 11.520845 10.651920 7.645922 12.344170 6.132160 5.718863 5.369972 4.433432 3.963671 3.330487 1.100075 11.494050 9.509897 11.196422 10.258082 9.930192 9.100064 10.806656 12.034436 10.493695 12.226509 10.696493 8.065494 10.712523 11.702795 10.115909 8.182842 8.045880 11.814450 12.784716 13.222861 6.599057 6.068767 4.490856 3.681165 0.000000 2.133756 7.153756 9.260932 9.489799 8.556276 8.820211 10.280734 10.891610 9.165093 6.629954 11.858363 5.198436 5.122272 4.223909 4.092537 2.874323 2.774778 1.107792 10.301926 8.595243 10.193396 9.250209 8.673112 7.777425 9.503690 11.170237 9.760803 11.535671 10.156824 7.154520 9.147795 10.227835 8.604763 7.343390 6.869816 11.412918 12.403260 12.661372 6.123871 4.763136 4.520917 2.381094 1.804700 0.000000 2.134110 6.966607 8.990579 8.921274 8.424110 8.663737 9.620369 9.996888 9.301675 6.652058 10.920147 5.207213 5.127096 4.231234 4.096413 2.878352 2.779179 1.107875 10.083981 7.921638 9.580877 9.055226 8.767673 7.588723 9.233844 10.605854 9.135191 10.631193 9.144609 6.708405 9.351089 10.366215 8.893262 7.292237 7.160413 10.492050 11.336397 11.817213 6.126596 4.767806 4.521079 2.380541 1.804645 1.808791 0.000000 C16H27NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,9,18,8,6,7,4,13,14,15,16,5,10,3,12,17,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,15.3,16.3/rA:45ONCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s7;s6;s2;s8;s10;s12;s12;s13;s14;s1s15s16;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5210168 0.1477698 0.1304674 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= 13203 NPrTT= 65439 LenC2= 11209 LenP2D= 34730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.83D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -754.428618222098 -754.554040809205 -0.125422587107 -754.804884501802 -0.250843692597 -754.806550153522 -0.001665651720 -754.819586630849 -0.013036477327 -754.820439137483 -0.000852506634 -754.820467085744 -0.000027948261 -754.820471210093 -0.000004124349 -754.820815300719 -0.000344090626 -754.820815611779 -0.000000311060 -754.820815656228 -0.000000044449 -754.820815805531 -0.000000149302 -754.820815813567 -0.000000008037 -754.820815813827 -0.000000000260 -754.820815813898 -0.000000000071 -754.820815813896 0.000000000002 -754.820815814 16 7.507505023567e+02 -4.299962072986e+03 1.521460372912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676192. IVT= 186112 IEndB= 186112 NGot= 402653184 MDV= 24465813 LenX= 24465813 LenY= 24410616 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= 27495 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384503162. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.85D+02 1.00D+01. AX will form 135 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 8.77D+01 2.23D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 3.56D-01 5.85D-02. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.60D-04 1.28D-03. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 59 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 9.35D-09 9.13D-06. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 2.86D-13 3.55D-08. 1 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.15D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 603 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.853 12.877 166.800 17.548 -13.768 164.882 346.468 41.779 257.961 35.305 -39.557 299.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3153.500S 2018-02-19T18:34:40.000+01:00 -18.78638 -13.97398 -9.95707 -9.94706 -9.91854 -9.90883 -9.90112 -9.90008 -9.89961 -9.89636 -9.89588 -9.89297 -9.88737 -9.88546 -9.88479 -9.87852 -9.87812 -9.87359 -0.96133 -0.81834 -0.76765 -0.72918 -0.70118 -0.68600 -0.67138 -0.65382 -0.64065 -0.61556 -0.58686 -0.56921 -0.54480 -0.53931 -0.51481 -0.50947 -0.48881 -0.47287 -0.43758 -0.42720 -0.41524 -0.40809 -0.40774 -0.39753 -0.39389 -0.38434 -0.37841 -0.37025 -0.36787 -0.36326 -0.35566 -0.35065 -0.34205 -0.33228 -0.32386 -0.32255 -0.31681 -0.30653 -0.30336 -0.29970 -0.28950 -0.28474 -0.27384 -0.27285 -0.26795 -0.26694 -0.26255 -0.25524 -0.22048 -0.18460 -0.16322 -0.03235 -0.01971 0.04838 0.05949 0.08433 0.09022 0.09412 0.09857 0.10488 0.10853 0.11035 0.11458 0.12454 0.12898 0.14009 0.14215 0.14649 0.14876 0.15032 0.15808 0.16384 0.16851 0.17131 0.17173 0.17477 0.17577 0.18024 0.18529 0.18704 0.18950 0.19180 0.19523 0.19749 0.20797 0.21207 0.21633 0.21946 0.22316 0.22734 0.23436 0.23475 0.23967 0.24666 0.25427 0.26633 0.27014 0.27892 0.28562 0.29401 0.29608 0.30346 0.30505 0.30859 0.31609 0.32141 0.32592 0.33092 0.34088 0.34523 0.34993 0.35666 0.36609 0.36827 0.38253 0.38694 0.39088 0.39507 0.40019 0.40975 0.41175 0.41492 0.42022 0.42807 0.43355 0.44346 0.44506 0.45208 0.46210 0.47872 0.48833 0.49651 0.50059 0.50962 0.51278 0.53584 0.55151 0.56265 0.58495 0.58919 0.61276 0.63211 0.64326 0.66160 0.69518 0.71483 0.72994 0.75922 0.78091 0.78685 0.80564 0.82330 0.84720 0.85910 0.86948 0.89548 0.90519 0.92404 0.93496 0.95431 0.96294 0.97018 0.97713 1.00655 1.01227 1.02045 1.03337 1.04513 1.04720 1.05232 1.06244 1.06718 1.08025 1.08655 1.08863 1.09466 1.10092 1.11112 1.12614 1.13499 1.14917 1.16632 1.17846 1.19207 1.19723 1.21020 1.23127 1.24011 1.29256 1.29903 1.33363 1.37279 1.37932 1.39141 1.47352 1.51929 1.59080 1.78690 22.31598 22.48693 22.51575 22.53932 22.56414 22.58383 22.59967 22.61750 22.62729 22.66028 22.66823 22.68397 22.68540 22.70183 22.72536 22.79230 31.52324 41.56303 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268758 -0.313019 0.008222 -0.434800 -0.455634 -0.375867 -0.372792 -0.353821 -0.724815 -0.477186 -0.698049 0.430317 -0.423273 -0.389178 -0.352033 -0.349063 0.317073 -0.538281 0.173495 0.192254 0.196082 0.198631 0.214760 0.217494 0.187108 0.190071 0.202359 0.194956 0.194822 0.255445 0.214057 0.206294 0.221867 0.191750 0.218973 0.209610 0.216233 0.209906 0.232661 0.266073 0.247214 0.236713 0.242975 0.219946 0.219211 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 N C C C C C C C C C C C C C C C C -0.268758 -0.057574 0.181717 -0.046464 -0.042242 0.028734 0.019638 0.035957 -0.082597 -0.066464 -0.062300 0.430317 -0.190612 -0.123105 -0.104820 -0.112351 0.317073 0.143851 0.00000 2.61717815e-01 9.23329815e-02 -3.92501853e-01 2.25853067e+02 1.28773890e+01 1.66800296e+02 1.75477381e+01 -1.37676371e+01 1.64882376e+02 -9.7784 -7.7465 -0.0007 -0.0004 0.0004 5.4790 7.7489 20.7753 36.0901 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.0144 20.0260 36.0416 39.9573 44.6100 71.4576 83.5176 95.2745 103.1260 118.8268 149.6078 156.8905 189.4419 218.6183 225.3601 234.8258 240.9541 263.8042 272.0707 294.3909 327.1583 336.6400 364.0841 416.9258 443.6083 459.6553 487.5688 509.5645 533.1541 580.9645 630.9281 686.0329 709.2192 726.1714 731.9819 763.8924 781.7151 815.8996 819.9822 826.0562 835.6937 892.2055 902.2754 919.2690 942.9080 958.2348 967.3044 979.0114 989.0264 1002.3505 1009.1559 1034.1397 1036.1596 1053.7103 1080.1145 1086.9454 1099.9546 1111.9158 1112.1652 1135.8268 1147.6737 1156.1276 1169.5007 1171.0918 1196.2646 1209.8105 1213.2735 1227.7266 1238.7238 1254.6612 1266.5196 1271.5020 1287.3143 1292.8411 1297.7079 1317.6425 1331.8382 1346.2809 1351.0739 1356.1158 1371.5151 1385.9657 1388.2612 1394.3734 1415.0950 1435.7297 1444.0201 1458.0028 1464.2009 1466.0977 1471.6972 1473.7392 1474.0152 1476.1451 1478.4894 1481.8126 1486.7504 1488.9860 1500.5888 1502.5106 1585.9545 1623.4964 2850.9880 2864.9956 2943.0545 2949.8718 2955.4351 2956.4450 2963.6673 2966.7342 2970.2538 2971.5192 2972.9954 2988.2473 3004.1626 3006.5770 3027.1863 3032.0182 3042.6979 3064.7579 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