Gaussian 09 GINC-KIMIK2030 CBGUSER 000239297 EM64L-G09RevD.01 5-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 224.17329999999987 0 1 AuxInfo=1/0/N:11,12,6,9,4,7,18,16,17,14,15,5,8,13,10,2,3,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.2/rA:42ONN2CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;;s3s7;s7;s1s2s3;s6;s9;s1;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28408.inp" -scrdir="/scratch/" chk=000239297.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239297 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 10 13 5 10 31 8 10 5 6 19 20 21 22 11 23 24 8 9 25 26 27 28 12 29 30 32 33 34 35 36 37 14 15 16 38 17 39 18 40 18 41 42 1.3963 1.4044 1.4869 1.4221 1.0374 1.4708 1.2937 1.537 1.5337 1.1102 1.1058 1.1157 1.1131 1.5268 1.1086 1.1078 1.541 1.5332 1.108 1.1084 1.1181 1.1124 1.5262 1.1128 1.1084 1.0958 1.096 1.0964 1.0961 1.0967 1.096 1.4028 1.3974 1.3958 1.0863 1.3975 1.0884 1.4002 1.0893 1.3995 1.0896 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 10 8 5 5 5 6 6 19 2 2 2 4 4 21 4 4 4 11 11 23 8 8 8 9 9 25 3 3 3 7 7 27 7 7 7 12 12 29 1 1 2 6 6 6 32 32 33 9 9 9 35 35 36 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 10 31 31 10 6 19 20 19 20 20 4 21 22 21 22 22 11 23 24 23 24 24 9 25 26 25 26 26 7 27 28 27 28 28 12 29 30 29 30 30 2 3 3 32 33 34 33 34 34 35 36 37 36 37 37 14 15 15 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 121.6047 119.5037 112.9926 112.8741 123.8623 111.1105 109.254 110.6267 109.8952 109.9529 105.8652 113.1832 108.7141 106.6884 110.1752 110.9405 106.8825 111.6109 109.7968 110.0337 109.6207 109.6852 105.9344 113.0736 109.0623 110.0424 109.388 110.4045 104.5084 113.7629 104.267 111.7712 109.2397 111.1334 106.1269 111.7557 110.2293 109.874 109.5163 109.7321 105.5462 108.5281 119.7886 131.6447 111.7397 111.1577 111.603 107.4115 107.3566 107.3361 111.8095 111.5497 111.3127 107.1635 107.4942 107.2629 112.7205 124.0667 122.9163 117.9395 120.2017 121.8587 117.8137 120.9269 121.2446 120.4562 119.6023 119.941 120.6418 119.4528 119.9054 120.2307 119.8679 119.9009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 10 10 31 31 31 5 5 31 31 10 10 10 8 8 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 1 1 15 15 1 1 14 14 13 13 38 38 13 13 39 39 14 14 40 40 15 15 41 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 13 13 5 5 5 5 5 5 10 10 10 10 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 3 14 15 4 21 22 4 21 22 1 3 1 3 7 27 28 1 2 2 21 22 2 21 22 2 21 22 11 23 24 11 23 24 11 23 24 32 33 34 32 33 34 32 33 34 3 27 28 3 27 28 3 27 28 12 29 30 12 29 30 12 29 30 35 36 37 35 36 37 35 36 37 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 42 159.2124 -18.784 145.6312 -40.4772 76.619 -46.1467 -161.0862 -59.8726 177.3617 62.4222 7.8078 -174.5192 144.347 -37.98 71.1452 -169.9433 -55.7274 -178.6865 3.856 177.0067 -61.0417 57.1148 -61.5773 60.3743 178.5309 54.583 176.5346 -65.3089 -179.9828 58.2504 -57.9701 58.9772 -62.7896 -179.0102 -57.1699 -178.9367 64.8428 60.4494 -179.5666 -59.7708 -177.6821 -57.6982 62.0977 -61.7638 58.2201 178.016 -107.88 136.0888 19.3247 130.1846 14.1534 -102.6107 16.0927 -99.9385 143.2974 177.8392 55.8066 -60.1017 -60.4082 177.5591 61.6508 54.0653 -67.9674 176.1243 -59.8899 60.0947 179.8667 62.5514 -177.464 -57.6919 177.9696 -62.0459 57.7262 173.5787 -6.3368 -0.3939 179.6907 -173.2115 8.1724 0.074 -178.5421 0.347 -179.9183 -179.7391 -0.0044 0.2964 -179.7059 178.9078 -1.0944 0.0071 179.7603 -179.7268 0.0265 -0.3398 179.9071 179.6625 -0.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 223 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10854 LenP2D= 33915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.97D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 81 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00225 0.00262 0.00288 0.00290 0.00329 0.00387 0.00401 0.00452 0.00591 0.01026 0.01104 0.02024 0.02090 0.02094 0.02108 0.02115 0.02124 0.02154 0.02481 0.02575 0.03181 0.03499 0.03534 0.03577 0.03699 0.04319 0.04662 0.04684 0.04746 0.04840 0.04914 0.05169 0.05296 0.05491 0.05511 0.05566 0.05578 0.05858 0.08165 0.08315 0.08445 0.08690 0.09171 0.10914 0.11941 0.12054 0.12149 0.12168 0.13094 0.14464 0.15294 0.15485 0.15807 0.15875 0.15960 0.15970 0.15986 0.16005 0.16007 0.16026 0.16044 0.16142 0.17461 0.17930 0.19927 0.21389 0.21830 0.21964 0.22011 0.22287 0.22669 0.23427 0.23557 0.25438 0.27950 0.28890 0.29327 0.29403 0.30024 0.30204 0.30334 0.31784 0.31995 0.32221 0.32511 0.32578 0.32661 0.32725 0.32787 0.32855 0.32872 0.33101 0.33613 0.34005 0.34075 0.34099 0.34120 0.34147 0.34286 0.34567 0.34881 0.35006 0.35056 0.35171 0.35320 0.36300 0.39473 0.41227 0.41776 0.41941 0.44228 0.45202 0.45638 0.46081 0.46120 0.53269 0.57431 0.70588 0.81766 RFO step: Lambda=-5.36417805D-07. 1 2 3 0.00236852 0.00000690 0.00000000 0.00000371 0.00000320 0.00000320 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.66766 2.68546 2.78551 2.63251 1.92546 2.78957 2.45992 2.92428 2.92064 2.09106 2.09656 2.08534 2.09479 2.91786 2.09621 2.09730 2.92885 2.92012 2.09728 2.09310 2.09183 2.11271 2.91741 2.09332 2.10144 2.09075 2.08914 2.09016 2.09019 2.09105 2.08906 2.67614 2.67398 2.66377 2.06854 2.67411 2.06022 2.67582 2.07070 2.66951 2.07149 2.07001 2.20732 2.19821 2.05558 2.02260 2.11919 1.95545 1.89464 1.91152 1.91855 1.91383 1.86768 1.99417 1.89208 1.87752 1.90925 1.91366 1.87323 1.96725 1.90604 1.91130 1.91041 1.91024 1.85524 1.99278 1.89268 1.88886 1.91148 1.90579 1.86816 1.95949 1.86740 1.98715 1.88829 1.90123 1.85465 1.96536 1.90584 1.90642 1.91086 1.90546 1.86733 1.89223 2.13972 2.25123 1.93724 1.94609 1.93595 1.88173 1.87781 1.88231 1.93262 1.93913 1.94690 1.87845 1.88134 1.88272 1.96605 2.20454 2.11238 2.08840 2.07536 2.11943 2.06596 2.07888 2.13834 2.09855 2.08576 2.09887 2.11856 2.07207 2.09255 2.08251 2.09908 2.10159 2.99487 -0.14467 -3.00154 0.16264 1.49716 -0.63671 -2.65720 -1.51378 2.63553 0.61504 -0.10435 3.03502 2.90876 -0.23505 1.81595 -2.39817 -0.35461 3.07738 -0.06172 3.12958 -1.02914 1.02069 -1.03162 1.09284 -3.14051 1.00192 3.12639 -1.10696 -3.13953 1.01630 -1.00864 1.03547 -1.09189 -3.11684 -1.01319 -3.14054 1.11769 1.04667 -3.13817 -1.03997 -3.11163 -1.01329 1.08491 -1.08481 1.01353 3.11173 -1.19898 3.02749 1.01843 2.94794 0.89123 -1.11783 0.92714 -1.12957 -3.13863 3.12827 1.00176 -1.03485 -1.02896 3.12771 1.09110 1.01149 -1.11503 3.13155 -1.04921 1.03729 3.13872 1.07447 -3.12222 -1.02079 3.11337 -1.08332 1.01811 -3.12465 0.01702 -0.00431 3.13736 3.12465 -0.02209 0.00739 -3.13935 -0.00107 -3.14083 3.14045 0.00069 -0.00527 3.13917 -3.14153 0.00291 0.00314 -3.14075 -3.14029 -0.00101 0.00008 -3.13920 3.13879 -0.00049 -0.00011 -0.00001 0.00002 -0.00004 -0.00005 -0.00016 -0.00011 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00004 -0.00003 0.00000 0.00001 -0.00006 -0.00002 0.00000 0.00006 0.00007 0.00002 -0.00001 -0.00007 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00007 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00013 0.00004 0.00001 -0.00005 -0.00020 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00005 0.00002 -0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00009 0.00003 0.00003 0.00001 0.00005 -0.00002 -0.00014 -0.00001 0.00002 0.00009 0.00007 -0.00002 -0.00006 0.00000 0.00005 0.00003 0.00002 -0.00003 0.00012 -0.00013 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00002 0.00002 0.00001 0.00003 0.00009 -0.00009 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 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0.00123 0.00123 0.00114 0.00118 0.00086 0.00076 0.00080 0.00071 0.00082 0.00072 0.00065 0.00076 0.00066 0.00045 0.00056 0.00046 -0.00028 -0.00064 0.00072 0.00036 0.00049 0.00040 -0.00066 -0.00075 -0.00011 -0.00053 0.00026 -0.00016 0.00000 -0.00026 0.00009 -0.00017 -0.00054 0.00039 -0.00011 0.00081 0.00060 -0.00033 0.00086 -0.00007 -0.00047 -0.00010 -0.00009 -0.00019 -0.00010 -0.00012 0.00007 0.00005 0.00009 0.00000 -0.00002 0.00009 -0.00013 -0.00013 0.00002 0.00004 -0.00016 -0.00008 0.00005 0.00007 0.00017 0.00004 0.00000 -0.00017 -0.00010 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00011 -0.00016 -0.00007 -0.00005 0.00002 0.00001 -0.00006 -0.00001 -0.00009 -0.00001 -0.00002 0.00017 -0.00005 0.00018 -0.00020 -0.00076 -0.00031 0.00003 0.00034 0.00003 0.00007 -0.00016 0.00010 0.00060 0.00019 -0.00049 -0.00045 0.00007 0.00017 -0.00018 -0.00011 0.00009 0.00011 -0.00010 -0.00028 0.00024 0.00007 -0.00020 0.00030 -0.00013 -0.00051 -0.00052 0.00008 0.00065 0.00050 -0.00017 -0.00016 -0.00015 0.00044 0.00024 0.00007 -0.00045 0.00020 -0.00036 0.00016 0.00003 -0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00015 -0.00037 -0.00010 0.00007 0.00004 0.00024 0.00001 -0.00003 0.00005 0.00001 -0.00003 0.00002 -0.00010 -0.00026 0.00036 -0.00006 -0.00003 0.00009 0.00008 -0.00008 0.00000 0.00002 0.00002 -0.00004 0.00336 0.00463 -0.00276 -0.00424 -0.00180 -0.00168 -0.00218 -0.00115 -0.00103 -0.00153 0.00188 0.00051 0.00127 -0.00010 -0.00068 -0.00050 -0.00100 0.00018 0.00172 -0.00042 0.00006 -0.00041 -0.00056 -0.00008 -0.00054 -0.00054 -0.00006 -0.00052 -0.00118 -0.00128 -0.00099 -0.00104 -0.00113 -0.00085 -0.00091 -0.00101 -0.00072 0.00075 0.00071 0.00070 0.00070 0.00066 0.00065 0.00069 0.00065 0.00065 -0.00172 -0.00120 -0.00160 -0.00145 -0.00093 -0.00134 -0.00147 -0.00095 -0.00135 0.00364 0.00356 0.00394 0.00361 0.00353 0.00391 0.00352 0.00343 0.00381 0.00106 0.00100 0.00098 0.00092 0.00086 0.00084 0.00055 0.00049 0.00047 -0.00106 -0.00115 0.00033 0.00024 0.00117 0.00148 -0.00043 -0.00012 0.00029 -0.00028 0.00038 -0.00019 -0.00009 -0.00011 -0.00041 -0.00043 -0.00080 0.00007 -0.00022 0.00065 0.00070 -0.00017 0.00072 -0.00015 2.66719 2.68536 2.78542 2.63232 1.92536 2.78944 2.45999 2.92433 2.92073 2.09106 2.09654 2.08544 2.09466 2.91773 2.09623 2.09735 2.92870 2.92003 2.09733 2.09318 2.09201 2.11274 2.91742 2.09315 2.10133 2.09073 2.08915 2.09016 2.09021 2.09105 2.08907 2.67625 2.67382 2.66370 2.06849 2.67413 2.06024 2.67576 2.07068 2.66942 2.07149 2.06999 2.20749 2.19816 2.05576 2.02239 2.11842 1.95514 1.89468 1.91186 1.91858 1.91390 1.86752 1.99426 1.89268 1.87771 1.90876 1.91320 1.87330 1.96742 1.90586 1.91119 1.91049 1.91035 1.85514 1.99251 1.89292 1.88893 1.91128 1.90609 1.86803 1.95898 1.86688 1.98723 1.88894 1.90173 1.85448 1.96520 1.90569 1.90686 1.91109 1.90553 1.86688 1.89243 2.13936 2.25138 1.93727 1.94607 1.93597 1.88169 1.87782 1.88230 1.93278 1.93876 1.94680 1.87852 1.88137 1.88296 1.96605 2.20451 2.11243 2.08841 2.07533 2.11945 2.06585 2.07862 2.13870 2.09849 2.08573 2.09896 2.11864 2.07199 2.09255 2.08253 2.09911 2.10155 2.99824 -0.14005 -3.00430 0.15840 1.49536 -0.63839 -2.65937 -1.51493 2.63450 0.61352 -0.10248 3.03553 2.91003 -0.23515 1.81527 -2.39867 -0.35561 3.07755 -0.06000 3.12916 -1.02908 1.02029 -1.03219 1.09276 -3.14106 1.00138 3.12633 -1.10749 -3.14071 1.01503 -1.00964 1.03443 -1.09302 -3.11769 -1.01410 -3.14155 1.11697 1.04742 -3.13746 -1.03927 -3.11093 -1.01263 1.08556 -1.08412 1.01418 3.11237 -1.20070 3.02629 1.01683 2.94649 0.89030 -1.11917 0.92568 -1.13051 -3.13998 3.13192 1.00531 -1.03092 -1.02534 3.13124 1.09501 1.01501 -1.11160 3.13536 -1.04815 1.03829 3.13970 1.07539 -3.12136 -1.01995 3.11392 -1.08283 1.01859 -3.12572 0.01587 -0.00398 3.13760 3.12581 -0.02061 0.00696 -3.13947 -0.00077 -3.14111 3.14083 0.00049 -0.00536 3.13906 3.14124 0.00248 0.00235 -3.14069 -3.14051 -0.00036 0.00078 -3.13937 3.13951 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000036 0.008328 0.002369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.868503e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 10 13 5 10 31 8 10 5 6 19 20 21 22 11 23 24 8 9 25 26 27 28 12 29 30 32 33 34 35 36 37 14 15 16 38 17 39 18 40 18 41 42 1.4117 1.4211 1.474 1.3931 1.0189 1.4762 1.3017 1.5475 1.5455 1.1065 1.1095 1.1035 1.1085 1.5441 1.1093 1.1098 1.5499 1.5453 1.1098 1.1076 1.107 1.118 1.5438 1.1077 1.112 1.1064 1.1055 1.1061 1.1061 1.1065 1.1055 1.4162 1.415 1.4096 1.0946 1.4151 1.0902 1.416 1.0958 1.4126 1.0962 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 10 5 5 10 8 5 5 5 6 6 19 2 2 2 4 4 21 4 4 4 11 11 23 8 8 8 9 9 25 3 3 3 7 7 27 7 7 7 12 12 29 1 1 2 6 6 6 32 32 33 9 9 9 35 35 36 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 10 31 31 10 6 19 20 19 20 20 4 21 22 21 22 22 11 23 24 23 24 24 9 25 26 25 26 26 7 27 28 27 28 28 12 29 30 29 30 30 2 3 3 32 33 34 33 34 34 35 36 37 36 37 37 14 15 15 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 126.4702 125.9484 117.776 115.8862 121.4204 112.0389 108.555 109.5223 109.925 109.6545 107.01 114.2575 108.4081 107.574 109.3918 109.6445 107.3284 112.715 109.208 109.5094 109.4583 109.4485 106.2973 114.1781 108.4427 108.2235 109.5197 109.1938 107.0376 112.2703 106.9939 113.8553 108.1908 108.9324 106.2638 112.607 109.1967 109.2299 109.4839 109.1745 106.9903 108.4169 122.597 128.9859 110.9957 111.5028 110.9215 107.8151 107.5908 107.8484 110.7311 111.1038 111.5491 107.6274 107.7926 107.8718 112.6462 126.3107 121.0303 119.6563 118.9092 121.4345 118.3706 119.1111 122.5176 120.2379 119.5055 120.2565 121.3845 118.7211 119.8942 119.3191 120.2687 120.4121 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 10 10 10 10 10 31 31 31 5 5 31 31 10 10 10 8 8 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 1 1 15 15 1 1 14 14 13 13 38 38 13 13 39 39 14 14 40 40 15 15 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 13 13 5 5 5 5 5 5 10 10 10 10 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 3 14 15 4 21 22 4 21 22 1 3 1 3 7 27 28 1 2 2 21 22 2 21 22 2 21 22 11 23 24 11 23 24 11 23 24 32 33 34 32 33 34 32 33 34 3 27 28 3 27 28 3 27 28 12 29 30 12 29 30 12 29 30 35 36 37 35 36 37 35 36 37 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 171.5936 -8.289 -171.9757 9.3188 85.7812 -36.4809 -152.2463 -86.733 151.0048 35.2395 -5.979 173.8937 166.6598 -13.4674 104.0465 -137.4048 -20.3175 176.3207 -3.5361 179.3118 -58.9652 58.4815 -59.1077 62.6153 -179.938 57.406 179.129 -63.4243 -179.8818 58.23 -57.7911 59.3278 -62.5604 -178.5815 -58.0516 -179.9399 64.039 59.9698 -179.804 -59.5861 -178.2834 -58.0572 62.1607 -62.1552 58.071 178.2889 -68.6966 173.4627 58.352 168.9045 51.0638 -64.0469 53.1213 -64.7194 -179.8301 179.2369 57.3964 -59.2927 -58.9548 179.2047 62.5157 57.9541 -63.8864 179.4245 -60.1151 59.4323 179.8355 61.5625 -178.89 -58.4868 178.383 -62.0696 58.3336 -179.0295 0.975 -0.2468 179.7576 179.0291 -1.2657 0.4233 -179.8715 -0.0611 -179.9561 179.9344 0.0393 -0.3021 179.8613 180.0034 0.1667 0.1802 -179.952 -179.9256 -0.0578 0.0046 -179.8631 179.8393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:11,12,6,9,4,7,18,16,17,14,15,5,8,13,10,2,3,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.2/rA:42ONN2CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;;s3s7;s7;s1s2s3;s6;s9;s1;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287786 0.000000 2.327666 2.478068 0.000000 3.111993 2.524323 4.413148 0.000000 2.604306 1.486853 3.766117 1.536951 0.000000 4.240241 3.869720 5.860708 1.533679 2.532263 0.000000 4.434033 3.463828 2.522803 5.122664 4.809480 6.643578 0.000000 3.714562 3.063246 1.470810 5.210967 4.531427 6.713321 1.540995 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8.758028 8.804127 3.100264 2.543650 3.119989 2.564500 1.775719 0.000000 5.664301 4.637000 3.442520 6.704708 6.058185 8.207467 1.109832 2.173062 2.183027 4.358731 9.077867 2.808125 6.329313 7.717879 6.000545 8.668438 7.196914 8.447787 6.697849 6.337019 6.703853 6.342594 8.697558 8.422657 0.000000 4.785693 4.466598 2.697860 6.354978 5.883594 7.898483 1.107623 2.168563 2.177167 3.748053 8.658538 2.794226 5.172526 6.547906 4.669336 7.356788 5.764486 7.027368 6.058191 6.132139 6.388888 6.461865 8.285664 8.340996 1.782950 0.000000 4.383061 3.861974 2.087966 6.322177 5.289681 7.746095 2.167641 1.106951 3.525824 3.198142 8.873438 4.734450 4.829187 6.212716 4.412505 7.076555 5.576065 6.812012 6.265415 6.358458 5.568156 5.663743 7.939352 8.006517 2.422758 2.508710 0.000000 4.029996 2.627809 2.182639 5.060403 4.005696 6.443480 2.185510 1.117997 2.832108 2.635388 7.601657 4.268756 4.959549 6.246248 5.040922 7.371618 6.390791 7.440816 5.254330 4.970249 4.524630 4.180520 6.778116 6.554230 2.525216 3.090861 1.780013 0.000000 3.877553 3.066705 2.825657 4.216754 4.177536 5.738609 2.177287 2.823644 1.107735 2.938657 6.326379 2.179748 4.768151 5.925914 4.955919 7.030859 6.243020 7.175131 3.993742 3.783307 4.937849 4.777785 6.318561 6.193170 3.094659 2.528785 3.845528 3.152611 0.000000 4.936620 3.328821 3.558093 4.740226 4.437553 6.169495 2.180909 2.840616 1.112032 3.702862 6.897958 2.178936 6.017405 7.211838 6.238318 8.406798 7.596850 8.583072 4.921500 4.116822 5.357422 4.633063 6.864049 6.315800 2.528242 3.093851 3.802006 2.617666 1.784265 0.000000 3.199943 1.018912 2.668146 3.055883 2.147268 4.417727 3.333940 2.654269 2.984908 2.053825 5.559615 4.450137 4.520047 5.545776 5.145249 6.872048 6.555250 7.312017 3.444889 2.943535 2.972873 2.363876 4.872600 4.527609 3.997411 4.167641 3.628143 2.077912 2.751437 2.505764 0.000000 5.926128 5.279377 7.279032 2.839595 4.274527 2.198268 8.047659 7.892251 6.876552 6.151222 1.106378 7.547316 7.012254 7.018299 8.219642 8.237766 9.274339 9.296405 3.185513 2.620196 4.802888 4.462186 3.107515 2.547250 8.858612 8.546437 8.947062 7.587878 6.095481 6.532148 5.542818 0.000000 6.335532 6.038380 8.087555 3.536366 4.763436 2.204023 9.266383 8.872483 8.260620 6.846095 1.105527 9.088346 7.276399 6.961898 8.614156 8.083268 9.530956 9.311401 3.832237 3.823259 4.921294 4.923215 2.527931 2.528153 10.127885 9.740162 9.854796 8.558004 7.421372 7.932589 6.504456 1.787369 0.000000 5.205227 5.281461 6.982979 2.835319 4.272425 2.197092 8.172144 7.894160 7.179853 5.819516 1.106066 7.943704 6.025410 5.756480 7.284215 6.840489 8.156454 7.977431 2.631115 3.162411 4.458112 4.804213 2.545870 3.107006 9.120993 8.491463 8.885675 7.782091 6.222960 7.065712 5.828517 1.785249 1.787494 0.000000 6.136820 5.559702 4.677884 6.634576 6.711395 8.105376 2.834123 4.279609 2.194478 5.246236 8.457182 1.106079 6.701038 7.895671 6.466644 8.765456 7.517542 8.604383 6.326215 6.056042 7.467880 7.251733 8.748334 8.563511 3.174131 2.604999 4.935417 4.822535 2.538520 3.104563 5.116349 8.059150 9.555737 8.256004 0.000000 6.859230 5.713352 5.154550 6.986559 6.882465 8.424052 2.834682 4.290221 2.199547 5.712823 8.901667 1.106538 7.643352 8.905037 7.495866 9.906124 8.675172 9.810756 6.956456 6.278000 7.757379 7.163542 9.157701 8.660801 2.619546 3.152822 4.899040 4.491683 3.107414 2.545122 4.993332 8.403522 9.966956 8.917020 1.785807 0.000000 6.367254 5.308625 5.236134 5.951648 6.221182 7.300976 3.535118 4.794793 2.204363 5.443296 7.538926 1.105484 7.230661 8.325981 7.327439 9.378372 8.514591 9.470624 5.857053 5.141282 7.149421 6.589008 8.112680 7.623200 3.822797 3.812126 5.663577 4.963926 2.530742 2.527108 4.720900 6.961744 8.598282 7.497095 1.786836 1.788108 0.000000 2.517479 4.469211 4.809169 4.254641 4.143210 4.670357 7.112579 6.223863 7.066053 3.917774 5.421013 8.272669 2.168512 1.094623 3.444750 2.189657 3.911980 3.450969 3.563563 5.235487 3.378498 5.108913 4.007704 5.540023 8.152245 7.112357 6.744342 6.499582 6.130963 7.326523 5.475656 6.248420 6.012238 4.932102 8.277359 9.202675 8.482577 0.000000 2.793665 4.228298 2.208073 5.888872 5.254322 7.174033 4.113266 3.396347 4.874461 2.836258 8.080563 5.963993 2.166072 3.442298 1.090223 3.932967 2.202195 3.465096 5.288963 6.314589 5.086517 6.143519 7.054363 7.847727 5.013948 3.690119 3.453084 4.289151 4.370650 5.545269 4.744687 8.441200 9.021824 7.704168 5.703624 6.646672 6.676938 4.327263 0.000000 4.531046 6.736931 6.386070 6.724370 6.619258 7.092999 8.689610 7.849045 8.872867 5.872137 7.640776 9.955017 3.434182 2.170055 3.938824 1.095765 3.437918 2.183877 5.918128 7.653388 5.829294 7.583651 6.363149 7.995813 9.721219 8.418462 8.134382 8.352092 7.954733 9.335854 7.711541 8.495164 8.131018 6.970642 9.726163 10.888141 10.266491 2.520226 5.028634 0.000000 4.684703 6.577066 4.732476 7.865298 7.367844 8.949779 6.454887 5.852047 7.241549 5.205811 9.719240 8.130163 3.420852 3.913797 2.166772 3.436414 1.096188 2.177328 7.095752 8.432393 6.961980 8.318614 8.621298 9.745685 7.278812 5.805257 5.692469 6.765870 6.685834 8.008621 7.207825 10.225141 10.563126 9.152992 7.645541 8.824887 8.827972 5.008102 2.528254 4.347403 0.000000 5.331750 7.559553 6.360576 8.202987 7.907992 8.926965 8.430346 7.706588 8.947032 6.359149 9.549136 9.899108 3.918802 3.442972 3.456348 2.183707 2.182229 1.095404 7.350067 8.978729 7.257112 8.901697 8.357898 9.814794 9.368614 7.901108 7.721681 8.460287 8.180159 9.616549 8.400531 10.256493 10.204338 8.863765 9.465941 10.732679 10.415385 4.360355 4.372955 2.520255 2.513502 0.000000 0.3307604 0.2752689 0.1696053 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= 219 219 219 220 220 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10783 LenP2D= 33596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.47D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.216492936034 -769.278722988519 -0.062230052486 -769.528704856273 -0.249981867753 -768.550505051832 0.978199804440 -769.534685059349 -0.984180007517 -769.646792525235 -0.112107465886 -769.647501652276 -0.000709127041 -769.647611926771 -0.000110274495 -769.647683473834 -0.000071547063 -769.648041880494 -0.000358406659 -769.648042381669 -0.000000501175 -769.648042553437 -0.000000171768 -769.648042964495 -0.000000411058 -769.648043031792 -0.000000067297 -769.648043033482 -0.000000001690 -769.648043033765 -0.000000000282 -769.648043033842 -0.000000000077 -769.648043033824 0.000000000018 -769.648043034 18 7.661515467145e+02 -4.412662137362e+03 1.565601636020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.29912777e-01 7.77749277e-01 7.85544251e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005525340 -0.002589631 -0.001306568 0.007647115 0.000323588 0.012954362 -0.003557394 -0.000632426 0.002262264 0.001766673 -0.004406581 -0.000131003 -0.000055086 -0.001210852 -0.009931014 -0.001234212 -0.001102026 -0.001274575 0.003576977 0.002937880 0.002123365 0.015886282 -0.011887503 -0.003306524 -0.000104550 0.002331793 -0.000891258 -0.004134051 0.013230648 -0.009445780 -0.004837079 -0.002322309 0.002945009 -0.004530114 0.004737901 0.000187223 -0.009769010 0.001633498 0.007532297 0.002308772 -0.000424867 -0.001682360 0.000934424 0.005329829 -0.005894333 -0.000214524 -0.008222183 0.008628855 0.006460454 -0.001708749 -0.006489738 0.006174888 -0.008740127 0.000777902 -0.001334644 -0.000092097 -0.002361470 -0.001531794 0.003600965 -0.000915094 0.000379177 0.008924376 0.002736517 0.000820938 -0.000752121 0.003202997 0.001057910 -0.000105858 -0.000190628 -0.000268887 0.001118832 -0.000748608 -0.001359550 0.002869756 -0.001235484 -0.000913615 -0.001880834 -0.001660319 -0.007168394 0.003218812 -0.000501658 -0.002929887 0.001893210 0.000421837 0.002342061 0.006209731 0.000257497 0.000076705 -0.000917889 -0.000031908 0.000836975 -0.010456769 -0.008249641 0.000032402 0.006774550 0.001353448 -0.006005175 -0.002509541 0.001638959 0.004742947 -0.003168524 0.002955392 -0.001609059 -0.003885519 0.005251408 0.005558391 0.002729756 0.000498715 -0.004955053 0.004449238 -0.001345116 -0.003855202 0.001903868 0.002466287 -0.000452263 0.001366154 -0.000993958 -0.000304988 -0.003245556 0.003250362 0.002806609 -0.000666033 -0.003069820 0.003240170 -0.004656388 0.000212157 0.015886282 0.004529186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -769.665446862011 -769.665586377991 -0.000139515980 -769.665585379660 0.000000998331 -769.665631999136 -0.000046619477 -769.665630907618 0.000001091518 -769.665632500703 -0.000001593085 -769.665632512872 -0.000000012169 -769.665632529701 -0.000000016829 -769.665632530942 -0.000000001241 -769.665632531046 -0.000000000105 -769.665632531027 0.000000000020 -769.665632531 11 7.656119850990e+02 -4.377880704191e+03 1.548553974323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799622 -14.017104 -13.965293 -10.014978 -9.961506 -9.931692 -9.920115 -9.901181 -9.898754 -9.898334 -9.895658 -9.893732 -9.890865 -9.889419 -9.888979 -9.888823 -9.882212 -9.880616 -0.988132 -0.863376 -0.805968 -0.765970 -0.717233 -0.709501 -0.677995 -0.667369 -0.654167 -0.643362 -0.593213 -0.572491 -0.563986 -0.542180 -0.520585 -0.516271 -0.509362 -0.473610 -0.452228 -0.439082 -0.422230 -0.413824 -0.401734 -0.400662 -0.392755 -0.384139 -0.381820 -0.379053 -0.369381 -0.365803 -0.363468 -0.342284 -0.335938 -0.322588 -0.320922 -0.316612 -0.310319 -0.306079 -0.303964 -0.295631 -0.291723 -0.285095 -0.281388 -0.280774 -0.277312 -0.258840 -0.218119 -0.196067 -0.195403 -0.182673 -0.029709 -0.025883 0.016047 0.042659 0.067283 0.085903 0.092920 0.094312 0.106939 0.111364 0.114207 0.116385 0.123754 0.130893 0.135619 0.140114 0.143779 0.145601 0.148984 0.154649 0.161550 0.162837 0.165432 0.167558 0.173245 0.177019 0.179197 0.184641 0.188255 0.191289 0.198172 0.202725 0.207928 0.218704 0.220903 0.225807 0.229454 0.235539 0.241755 0.244917 0.254986 0.267390 0.271372 0.275923 0.278568 0.283171 0.287564 0.287911 0.300481 0.306148 0.313440 0.315644 0.319836 0.326554 0.335653 0.339230 0.343467 0.346843 0.362388 0.366769 0.370356 0.375195 0.380733 0.387786 0.391709 0.395336 0.400733 0.409302 0.414600 0.422463 0.424188 0.432362 0.437635 0.441764 0.453452 0.460265 0.469546 0.474071 0.484617 0.491339 0.493143 0.514163 0.533205 0.546205 0.575722 0.596628 0.620679 0.622608 0.632656 0.653731 0.669706 0.695032 0.716784 0.722435 0.754363 0.777099 0.787277 0.813412 0.833170 0.855420 0.860215 0.891775 0.895478 0.913632 0.921676 0.938648 0.954233 0.968390 0.974833 0.985118 0.995010 0.997065 1.022063 1.023105 1.033804 1.048760 1.059609 1.074821 1.083018 1.091188 1.096965 1.106566 1.119046 1.128089 1.135576 1.143263 1.159370 1.186076 1.196510 1.202072 1.216971 1.232953 1.294218 1.297320 1.334755 1.347958 1.407114 1.459940 1.484754 1.539672 1.569066 1.759565 22.290890 22.408671 22.496776 22.501098 22.542639 22.565521 22.588296 22.597435 22.639558 22.642851 22.651860 22.665883 22.669689 22.684863 22.779917 31.514251 31.588997 41.543672 29.115388 22.046144 22.046133 15.959803 15.957760 15.959151 15.958846 15.956288 15.954595 15.956056 15.956274 15.959082 15.958983 15.954229 15.957783 15.958111 15.957763 15.957665 2.486728 1.993123 1.924377 1.551500 1.394075 1.409261 1.685216 1.622454 1.534715 1.498608 1.684066 1.498654 1.498724 1.468420 1.258436 1.383354 1.424218 1.457731 1.316554 1.246631 1.214247 1.029382 1.414358 1.266762 1.178091 1.072896 1.312470 1.058121 1.282626 1.175914 1.074881 1.202621 1.211720 1.192520 1.179932 1.410905 1.281535 1.399091 1.320115 1.303598 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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 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 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 N 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 1.13223 0.85948 0.93651 0.89440 1.18899 1.03339 1.24029 0.38751 0.21714 0.44350 1.15907 0.83127 0.81364 0.71129 0.93416 0.98929 1.20474 0.07290 0.18033 0.48725 1.15960 0.83051 0.86067 0.75288 1.05183 0.96047 0.95250 0.18232 0.12220 0.24725 1.17432 0.81424 0.72812 0.59948 0.88537 0.90598 0.86254 0.12036 0.16422 0.08182 1.17434 0.81424 0.73310 0.64008 0.79607 0.92762 0.90185 0.07156 0.20970 0.11455 1.17430 0.81431 0.72420 0.60764 0.87428 0.90609 0.87080 0.11368 0.17264 0.07998 1.17433 0.81424 0.72859 0.59939 0.88903 0.88177 0.87726 0.15841 0.10592 0.10131 1.17434 0.81422 0.73048 0.66043 0.93272 0.80855 0.88686 0.22516 0.09327 0.15052 1.17431 0.81430 0.72527 0.60346 0.87617 0.89434 0.88012 0.14860 0.13233 0.10016 1.17442 0.81443 0.78329 0.19084 0.89218 0.79058 0.82607 0.07421 0.07980 0.14142 1.17426 0.81437 0.72493 0.68611 0.91474 0.91717 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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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.333446 -0.383927 -0.120223 -0.336458 -0.383118 -0.337919 -0.330252 -0.476538 -0.349055 0.232761 -0.691430 -0.688756 0.368418 -0.409244 -0.315776 -0.198932 -0.218832 -0.254550 0.228118 0.182220 0.231317 0.203192 0.196846 0.188770 0.185729 0.207514 0.226903 0.157948 0.223657 0.169483 0.310200 0.209650 0.215869 0.214678 0.214904 0.206029 0.214353 0.245497 0.322365 0.224809 0.222214 0.225013 0.00000 -8.40666684e-01 6.67049383e-01 -1.18490841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1368 1.6955 -0.3012 2.7443 -102.7120 -101.3661 -113.3993 -1.4995 0.9149 -5.8824 3.1138 4.4597 -7.5735 -1.4995 0.9149 -5.8824 37.3011 -36.1502 32.1760 14.1429 -13.8232 4.3539 4.9852 9.3781 15.2695 -0.5923 -3685.9266 -4329.8212 -952.1650 116.3469 397.0228 126.8488 40.4696 400.4643 152.5263 -1322.5544 -812.5826 -925.4948 38.5939 140.1071 83.8814 0 -769.6656325 6.042E-9 4.095E-5 2.3150566,3.3156546,-5.6307112,-1.1148474,0.6802095,-4.3733999 C01 [X(C15H24N2O1)] -0.8406667 0.6670494 -0.1184908 @ 0.000071296 0.000081284 -0.000100114 0.000023904 0.000048042 -0.000028071 0.000074551 -0.000031084 -0.000020214 0.000016549 -0.000002871 -0.000054288 0.000033559 0.000034735 -0.000067134 -0.000038512 0.000003317 0.000060019 0.000030542 -0.000116492 0.000099839 -0.000153596 0.000082517 0.000083768 -0.000070025 0.000022061 -0.000077680 -0.000050924 0.000105896 0.000066560 0.000017533 0.000007502 -0.000011423 0.000038131 0.000022629 0.000017367 0.000041053 0.000030280 0.000060761 0.000002240 -0.000031608 0.000014445 -0.000047275 -0.000002514 -0.000026686 0.000026595 -0.000032908 -0.000058613 -0.000024674 -0.000033852 -0.000031294 -0.000029796 0.000029009 0.000068511 0.000003359 0.000014098 0.000003152 0.000002291 -0.000002466 0.000020459 -0.000046903 -0.000032408 0.000033362 -0.000004967 -0.000022497 0.000050548 -0.000000883 0.000004377 -0.000015073 0.000000180 0.000013606 -0.000017425 0.000010010 0.000007869 0.000008379 0.000059249 -0.000023012 0.000008544 0.000033115 -0.000072600 -0.000057458 -0.000025375 -0.000035364 -0.000010774 0.000006941 0.000054017 -0.000053694 -0.000014465 -0.000059863 0.000049560 0.000034050 -0.000049889 0.000003196 -0.000003700 -0.000001261 -0.000005900 0.000001168 0.000001710 -0.000004182 0.000000379 0.000005776 -0.000000263 0.000014170 -0.000004166 -0.000000530 0.000000827 -0.000021332 -0.000031451 -0.000009677 -0.000018576 0.000003478 0.000014158 0.000001917 0.000006555 -0.000013965 0.000022579 0.000022141 -0.000010330 0.000005710 0.000004308 -0.000006291 -0.000005207 -0.000007034 -0.000004491 0.000001041 -0.000005653 224.17329999999987 AuxInfo=1/0/N:11,12,6,9,4,7,18,16,17,14,15,5,8,13,10,2,3,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.2/rA:42ONN2CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;;s3s7;s7;s1s2s3;s6;s9;s1;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000239297 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:11,12,6,9,4,7,18,16,17,14,15,5,8,13,10,2,3,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.2/rA:42ONN2CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;;s3s7;s7;s1s2s3;s6;s9;s1;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25555.inp" -scrdir="/scratch/" chk=000239297-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239297 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000357 0.000067 0.088700 0.026640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.065203e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.0490806794 228 528 228 68 68 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 42 42 42 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 0 224.17329999999987 AuxInfo=1/0/N:11,12,6,9,4,7,18,16,17,14,15,5,8,13,10,2,3,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.2/rA:42ONN2CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;;s3s7;s7;s1s2s3;s6;s9;s1;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275085 0.000000 2.380603 2.432462 0.000000 3.280084 2.538037 4.618279 0.000000 2.711540 1.474027 3.784054 1.547460 0.000000 4.428677 3.895871 6.052290 1.545535 2.564797 0.000000 4.648266 3.822656 2.513035 5.828625 5.255022 7.358412 0.000000 3.743066 2.953886 1.476175 5.337515 4.421652 6.800839 1.549883 0.000000 4.687814 3.573848 3.158143 5.021841 4.799141 6.528637 1.545259 2.598422 0.000000 1.411667 1.393064 1.301736 3.405725 2.554276 4.786399 3.403522 2.424275 3.537590 0.000000 5.449408 5.109036 7.096928 2.572125 3.947625 1.544064 8.202854 7.869367 7.182174 5.888416 0.000000 6.019432 5.045378 4.549168 6.137702 6.163301 7.588456 2.570083 3.968960 1.543828 4.989656 8.005594 0.000000 1.421082 3.648601 2.962427 4.549809 4.087891 5.556955 5.307791 4.432564 5.574689 2.529257 6.447227 6.793494 0.000000 2.361086 4.581139 4.344482 4.853321 4.602029 5.514980 6.681736 5.807489 6.818839 3.715617 6.281931 7.998705 1.416154 0.000000 2.530458 4.446563 2.910015 5.741851 5.205989 6.875720 5.044472 4.268201 5.618025 3.103615 7.738288 6.724906 1.415008 2.464487 0.000000 3.676015 5.932283 5.357126 6.225666 6.008919 6.813682 7.648170 6.815190 7.907784 4.948264 7.467672 9.002329 2.442934 1.409606 2.843079 0.000000 3.780408 5.828149 4.284147 6.933737 6.477318 7.944936 6.281968 5.572777 6.909556 4.507544 8.717678 7.904438 2.430556 2.817620 1.415076 2.441217 0.000000 4.237006 6.465485 5.340321 7.152882 6.828495 7.933266 7.483695 6.723467 7.954983 5.275864 8.614053 8.968063 2.823402 2.449963 2.465781 1.415985 1.412644 0.000000 2.767717 2.781132 4.359969 1.106539 2.169985 2.186034 5.716796 5.298522 4.956243 3.195403 2.818486 6.006340 3.858699 4.096633 5.045785 5.413289 6.155178 6.323164 0.000000 3.961681 2.784785 4.822836 1.109454 2.184711 2.184727 5.536888 5.300397 4.500417 3.769445 2.805399 5.461973 5.268273 5.735211 6.321192 7.095819 7.573266 7.920887 1.781457 0.000000 2.438969 2.101861 3.985237 2.178612 1.103516 2.795937 5.863540 4.841098 5.608390 2.727724 4.235553 7.017164 3.628615 3.920300 4.856625 5.293826 6.011062 6.206779 2.512783 3.094030 0.000000 3.735431 2.094822 4.481944 2.185589 1.108514 2.798006 5.689001 4.836751 5.216099 3.375891 4.237927 6.567454 5.099396 5.608410 6.168966 7.003567 7.454917 7.826891 3.089301 2.540604 1.781921 0.000000 4.268291 4.173579 6.181548 2.178813 2.788969 1.109265 7.807661 7.081827 7.148793 4.882025 2.180763 8.302457 5.229919 4.961435 6.617288 6.193630 7.571924 7.406877 2.531445 3.097234 2.563074 3.120905 0.000000 5.117587 4.169609 6.511368 2.183146 2.790424 1.109845 7.677165 7.078645 6.845154 5.269907 2.181069 7.925731 6.335507 6.374926 7.628987 7.701125 8.758028 8.804127 3.100264 2.543650 3.119989 2.564500 1.775719 0.000000 5.664301 4.637000 3.442520 6.704708 6.058184 8.207468 1.109832 2.173062 2.183027 4.358730 9.077867 2.808125 6.329313 7.717879 6.000544 8.668438 7.196914 8.447787 6.697848 6.337019 6.703853 6.342594 8.697558 8.422656 0.000000 4.785693 4.466599 2.697860 6.354978 5.883594 7.898483 1.107624 2.168564 2.177168 3.748053 8.658539 2.794226 5.172526 6.547906 4.669336 7.356788 5.764486 7.027368 6.058191 6.132140 6.388888 6.461866 8.285665 8.340996 1.782951 0.000000 4.383062 3.861975 2.087966 6.322178 5.289681 7.746096 2.167641 1.106952 3.525825 3.198143 8.873439 4.734450 4.829188 6.212716 4.412505 7.076556 5.576066 6.812013 6.265415 6.358459 5.568156 5.663744 7.939353 8.006517 2.422758 2.508711 0.000000 4.029996 2.627809 2.182638 5.060403 4.005695 6.443480 2.185510 1.117996 2.832108 2.635387 7.601657 4.268757 4.959548 6.246248 5.040921 7.371618 6.390791 7.440816 5.254329 4.970249 4.524630 4.180520 6.778116 6.554230 2.525216 3.090862 1.780013 0.000000 3.877553 3.066705 2.825656 4.216754 4.177535 5.738610 2.177287 2.823643 1.107736 2.938657 6.326379 2.179748 4.768150 5.925914 4.955919 7.030859 6.243020 7.175131 3.993742 3.783307 4.937849 4.777786 6.318561 6.193170 3.094658 2.528785 3.845529 3.152611 0.000000 4.936619 3.328821 3.558091 4.740226 4.437552 6.169495 2.180909 2.840615 1.112031 3.702861 6.897958 2.178937 6.017404 7.211838 6.238317 8.406798 7.596849 8.583072 4.921500 4.116822 5.357422 4.633063 6.864049 6.315800 2.528242 3.093850 3.802006 2.617666 1.784264 0.000000 3.199943 1.018911 2.668146 3.055883 2.147268 4.417727 3.333940 2.654269 2.984909 2.053824 5.559615 4.450137 4.520047 5.545776 5.145249 6.872048 6.555250 7.312017 3.444888 2.943535 2.972873 2.363877 4.872601 4.527609 3.997411 4.167641 3.628143 2.077912 2.751437 2.505764 0.000000 5.926128 5.279377 7.279031 2.839594 4.274527 2.198268 8.047659 7.892250 6.876552 6.151221 1.106378 7.547316 7.012253 7.018299 8.219642 8.237766 9.274338 9.296404 3.185513 2.620196 4.802888 4.462186 3.107515 2.547250 8.858611 8.546437 8.947063 7.587878 6.095481 6.532148 5.542818 0.000000 6.335533 6.038381 8.087555 3.536367 4.763436 2.204023 9.266384 8.872483 8.260621 6.846095 1.105527 9.088347 7.276400 6.961898 8.614156 8.083268 9.530957 9.311401 3.832237 3.823259 4.921294 4.923215 2.527931 2.528153 10.127885 9.740162 9.854798 8.558004 7.421372 7.932589 6.504456 1.787369 0.000000 5.205227 5.281461 6.982979 2.835319 4.272426 2.197092 8.172144 7.894160 7.179854 5.819516 1.106065 7.943704 6.025411 5.756481 7.284216 6.840489 8.156455 7.977431 2.631115 3.162411 4.458113 4.804213 2.545870 3.107006 9.120993 8.491463 8.885676 7.782091 6.222960 7.065712 5.828518 1.785248 1.787494 0.000000 6.136820 5.559702 4.677883 6.634576 6.711395 8.105377 2.834123 4.279608 2.194478 5.246236 8.457183 1.106079 6.701038 7.895671 6.466644 8.765457 7.517542 8.604383 6.326215 6.056043 7.467881 7.251733 8.748335 8.563510 3.174131 2.604999 4.935417 4.822535 2.538521 3.104562 5.116349 8.059150 9.555738 8.256004 0.000000 6.859230 5.713351 5.154550 6.986558 6.882464 8.424052 2.834682 4.290221 2.199546 5.712823 8.901667 1.106537 7.643352 8.905037 7.495866 9.906124 8.675172 9.810756 6.956455 6.278000 7.757379 7.163542 9.157701 8.660800 2.619546 3.152822 4.899040 4.491683 3.107414 2.545122 4.993331 8.403521 9.966956 8.917019 1.785806 0.000000 6.367254 5.308625 5.236134 5.951648 6.221182 7.300976 3.535119 4.794793 2.204363 5.443296 7.538926 1.105485 7.230661 8.325982 7.327439 9.378372 8.514591 9.470625 5.857054 5.141283 7.149422 6.589009 8.112680 7.623200 3.822798 3.812127 5.663578 4.963926 2.530743 2.527108 4.720901 6.961744 8.598283 7.497095 1.786837 1.788108 0.000000 2.517478 4.469210 4.809168 4.254641 4.143210 4.670357 7.112578 6.223862 7.066053 3.917774 5.421013 8.272669 2.168512 1.094622 3.444750 2.189656 3.911980 3.450969 3.563563 5.235487 3.378498 5.108912 4.007705 5.540023 8.152244 7.112357 6.744342 6.499581 6.130962 7.326523 5.475655 6.248419 6.012239 4.932103 8.277358 9.202675 8.482577 0.000000 2.793664 4.228298 2.208074 5.888871 5.254322 7.174033 4.113267 3.396348 4.874462 2.836258 8.080563 5.963994 2.166071 3.442298 1.090222 3.932967 2.202195 3.465095 5.288963 6.314589 5.086517 6.143519 7.054363 7.847727 5.013949 3.690119 3.453085 4.289151 4.370650 5.545268 4.744687 8.441200 9.021824 7.704168 5.703624 6.646672 6.676939 4.327262 0.000000 4.531046 6.736932 6.386071 6.724370 6.619259 7.093000 8.689610 7.849045 8.872868 5.872138 7.640776 9.955018 3.434183 2.170056 3.938824 1.095765 3.437918 2.183876 5.918129 7.653389 5.829294 7.583652 6.363150 7.995813 9.721220 8.418462 8.134383 8.352092 7.954733 9.335854 7.711541 8.495164 8.131019 6.970643 9.726164 10.888142 10.266492 2.520227 5.028634 0.000000 4.684702 6.577067 4.732477 7.865298 7.367844 8.949780 6.454887 5.852047 7.241549 5.205812 9.719240 8.130164 3.420852 3.913797 2.166772 3.436415 1.096188 2.177329 7.095753 8.432393 6.961980 8.318615 8.621298 9.745685 7.278812 5.805257 5.692470 6.765870 6.685834 8.008620 7.207825 10.225141 10.563127 9.152993 7.645541 8.824887 8.827972 5.008102 2.528254 4.347403 0.000000 5.331749 7.559553 6.360576 8.202987 7.907992 8.926965 8.430345 7.706588 8.947032 6.359149 9.549135 9.899107 3.918801 3.442972 3.456348 2.183707 2.182229 1.095403 7.350067 8.978729 7.257111 8.901697 8.357898 9.814794 9.368613 7.901108 7.721681 8.460286 8.180159 9.616548 8.400531 10.256492 10.204338 8.863765 9.465941 10.732678 10.415386 4.360354 4.372954 2.520255 2.513502 0.000000 C15H24N2O 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 0 224.17329999999987 AuxInfo=1/0/N:11,12,6,9,4,7,18,16,17,14,15,5,8,13,10,2,3,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.2/rA:42ONN2CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;;s3s7;s7;s1s2s3;s6;s9;s1;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3307603 0.2752689 0.1696053 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= 12246 NPrTT= 61176 LenC2= 10783 LenP2D= 33596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.47D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.245139628330 -769.302034117009 -0.056894488679 -769.551117578240 -0.249083461231 -768.582841351391 0.968276226850 -769.553367883432 -0.970526532042 -769.664672470157 -0.111304586725 -769.665378157479 -0.000705687322 -769.665471152099 -0.000092994620 -769.665532337285 -0.000061185186 -769.665586149889 -0.000053812604 -769.665585855256 0.000000294633 -769.665586486495 -0.000000631238 -769.665586541498 -0.000000055004 -769.665586583040 -0.000000041542 -769.665586584765 -0.000000001725 -769.665586584880 -0.000000000115 -769.665586584890 -0.000000000010 -769.665586585 17 7.656122578754e+02 -4.377881238234e+03 1.548554313095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791297. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.11D+02 7.60D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.31D+02 1.93D+00. 126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 3.82D-01 7.50D-02. 126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 6.36D-05 6.47D-04. 58 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.23D-08 1.62D-05. 4 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.19D-12 8.07D-08. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 5.48D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.64D-15 Solved reduced A of dimension 568 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.377 -2.729 207.325 -15.855 -0.011 124.617 346.602 1.387 365.591 -43.432 -7.372 193.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3131.600S Mon Feb 5 05:38:53 2018 -18.79963 -14.01709 -13.96530 -10.01498 -9.96149 -9.93169 -9.92011 -9.90117 -9.89875 -9.89832 -9.89565 -9.89372 -9.89087 -9.88941 -9.88897 -9.88882 -9.88221 -9.88062 -0.98814 -0.86337 -0.80597 -0.76597 -0.71723 -0.70950 -0.67799 -0.66737 -0.65417 -0.64336 -0.59321 -0.57249 -0.56398 -0.54218 -0.52058 -0.51627 -0.50936 -0.47361 -0.45222 -0.43908 -0.42223 -0.41382 -0.40173 -0.40066 -0.39276 -0.38414 -0.38182 -0.37905 -0.36938 -0.36580 -0.36346 -0.34228 -0.33594 -0.32258 -0.32092 -0.31661 -0.31032 -0.30608 -0.30396 -0.29563 -0.29172 -0.28509 -0.28139 -0.28077 -0.27731 -0.25884 -0.21812 -0.19606 -0.19540 -0.18267 -0.02970 -0.02588 0.01604 0.04266 0.06729 0.08591 0.09293 0.09432 0.10695 0.11136 0.11421 0.11639 0.12376 0.13090 0.13562 0.14011 0.14379 0.14561 0.14899 0.15466 0.16156 0.16284 0.16543 0.16756 0.17325 0.17702 0.17920 0.18464 0.18826 0.19128 0.19818 0.20274 0.20794 0.21873 0.22092 0.22581 0.22946 0.23554 0.24176 0.24494 0.25499 0.26742 0.27138 0.27594 0.27862 0.28322 0.28758 0.28793 0.30049 0.30617 0.31345 0.31572 0.31987 0.32656 0.33567 0.33923 0.34349 0.34684 0.36239 0.36677 0.37040 0.37521 0.38072 0.38783 0.39173 0.39535 0.40072 0.40939 0.41461 0.42247 0.42421 0.43236 0.43767 0.44178 0.45348 0.46024 0.46956 0.47404 0.48463 0.49134 0.49315 0.51418 0.53321 0.54619 0.57571 0.59665 0.62068 0.62261 0.63266 0.65373 0.66965 0.69504 0.71676 0.72243 0.75434 0.77708 0.78726 0.81341 0.83316 0.85541 0.86022 0.89177 0.89549 0.91363 0.92169 0.93864 0.95423 0.96839 0.97484 0.98514 0.99504 0.99703 1.02207 1.02311 1.03387 1.04875 1.05961 1.07483 1.08302 1.09119 1.09698 1.10657 1.11906 1.12810 1.13559 1.14327 1.15937 1.18608 1.19651 1.20207 1.21697 1.23296 1.29421 1.29732 1.33474 1.34793 1.40712 1.45995 1.48473 1.53968 1.56910 1.75958 22.29090 22.40867 22.49678 22.50110 22.54265 22.56553 22.58830 22.59744 22.63957 22.64286 22.65186 22.66589 22.66970 22.68487 22.77993 31.51426 31.58900 41.54366 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.333528 -0.383913 -0.120323 -0.336363 -0.383133 -0.337945 -0.330097 -0.476561 -0.349009 0.232860 -0.691400 -0.688905 0.368635 -0.409307 -0.315837 -0.198934 -0.218823 -0.254593 0.228091 0.182203 0.231303 0.203199 0.196847 0.188762 0.185678 0.207490 0.226887 0.157972 0.223646 0.169468 0.310192 0.209624 0.215862 0.214667 0.214941 0.206059 0.214382 0.245537 0.322314 0.224804 0.222209 0.225038 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 N C C C C C C C C C C C C C C C -0.333528 -0.073721 -0.120323 0.073931 0.051369 0.047664 0.063071 -0.091702 0.044106 0.232860 -0.051246 -0.053523 0.368635 -0.163770 0.006477 0.025869 0.003386 -0.029555 0.00000 9.39870318e-01 4.63789236e-01 -2.58901285e-01 2.18377350e+02 -2.72855593e+00 2.07325294e+02 -1.58553532e+01 -1.14729648e-02 1.24617230e+02 -9.5049 -2.4429 -0.0005 0.0002 0.0005 0.3418 18.4413 19.0148 20.7165 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4185 18.9655 20.6102 26.8449 61.2467 74.1152 80.3150 96.0890 103.7149 120.9475 155.2726 184.1230 191.4451 225.5813 234.6271 236.9898 250.7355 256.5706 294.5932 353.9915 369.4512 388.7597 412.4335 427.6042 475.8745 497.5345 517.4309 599.3712 621.0588 639.3485 641.6465 694.8954 719.8660 735.4764 748.2849 760.5590 784.7108 826.5074 843.0237 843.0526 884.4630 898.4699 920.1536 937.3187 951.1304 968.9865 973.9132 985.5621 997.0194 1003.1036 1020.4372 1039.9393 1069.6763 1070.6198 1080.0404 1080.4472 1112.6590 1115.1964 1135.0161 1155.9215 1165.2226 1167.1462 1204.4910 1220.4750 1229.7101 1249.5076 1265.4025 1279.7624 1286.5530 1289.4780 1300.6585 1306.2574 1320.5702 1331.9087 1344.9749 1357.7208 1366.1193 1384.1649 1388.7571 1389.7364 1433.0444 1441.0927 1449.9393 1460.8786 1468.4442 1468.9444 1473.5629 1476.1952 1477.7265 1478.4822 1484.6758 1487.9936 1500.8505 1589.1854 1606.5608 1653.7038 2875.1880 2944.8755 2961.9675 2971.4892 2973.1070 2973.8637 2975.4232 2987.3392 3007.3657 3010.2670 3012.8633 3041.7384 3042.9282 3068.7541 3071.0037 3072.8056 3073.1265 3075.8355 3125.8792 3136.2352 3153.6804 3167.4180 3197.0825 3581.0010 3.7878 3.9236 4.0209 3.6984 1.8806 3.6106 3.1792 1.6416 2.6364 3.0910 3.0506 3.3841 3.3046 1.3481 1.8626 1.4221 2.9902 2.6448 3.2781 3.7330 3.4126 1.6220 2.9896 2.0356 3.6061 2.9931 2.6606 5.6958 4.9719 9.5666 5.4045 2.3559 3.1662 1.1013 1.3245 1.5049 1.2744 1.9763 1.7649 1.2597 2.1153 1.7493 1.3905 1.3797 1.3299 2.3637 1.3393 5.9197 1.2929 3.9681 2.0510 3.7484 2.2499 1.6423 2.6314 2.1324 2.3389 1.9977 1.8443 1.4108 2.2782 1.0630 2.2326 1.5516 1.4054 1.2689 1.3597 1.5667 1.1574 1.1778 1.2321 1.3087 1.5288 1.3708 1.5021 1.4946 1.3815 8.4590 1.2203 1.2114 1.3600 2.3058 1.1034 1.1315 1.2954 1.5785 1.0629 1.0442 1.0677 1.0423 1.0745 1.0824 1.0954 6.6563 6.3030 6.6153 1.0701 1.0643 1.0590 1.0593 1.0422 1.0383 1.0561 1.0666 1.0975 1.0911 1.0906 1.1024 1.0976 1.1004 1.1006 1.0995 1.0995 1.1018 1.0849 1.0898 1.0944 1.1000 1.0948 1.0760 0.0008 0.0008 0.0010 0.0016 0.0042 0.0117 0.0121 0.0089 0.0167 0.0266 0.0433 0.0676 0.0714 0.0404 0.0604 0.0471 0.1108 0.1026 0.1676 0.2756 0.2744 0.1444 0.2996 0.2193 0.4811 0.4365 0.4197 1.2056 1.1299 2.3040 1.3110 0.6703 0.9667 0.3510 0.4369 0.5129 0.4624 0.7954 0.7390 0.5275 0.9749 0.8320 0.6936 0.7142 0.7089 1.3076 0.7485 3.3878 0.7572 2.3525 1.2583 2.3884 1.5167 1.1091 1.8085 1.4666 1.7060 1.4638 1.3999 1.1107 1.8225 0.8532 1.9084 1.3617 1.2521 1.1672 1.2827 1.5118 1.1287 1.1539 1.2281 1.3157 1.5708 1.4327 1.6010 1.6233 1.5191 9.5488 1.3867 1.3785 1.6455 2.8214 1.3667 1.4228 1.6458 2.0068 1.3598 1.3406 1.3737 1.3424 1.3955 1.4120 1.4538 9.9045 9.5849 10.6589 5.2121 5.4384 5.4741 5.5107 5.4280 5.4105 5.5089 5.6083 5.8483 5.8255 5.8329 6.0095 5.9879 6.1054 6.1154 6.1166 6.1180 6.1414 6.2459 6.3158 6.4130 6.5023 6.5930 8.1297 0.2761 0.2040 0.0830 0.1887 0.7437 0.1229 3.1380 0.3354 0.3600 1.2436 0.4729 0.0637 0.0911 0.1128 0.0593 0.2433 1.6371 0.2608 3.5474 2.6519 3.3719 34.3092 0.5926 64.8929 3.2952 3.0698 7.5253 6.0178 15.9875 18.0454 2.1511 28.0753 1.3860 8.7436 8.7421 94.2912 1.2623 1.1841 4.0260 0.0454 9.0955 9.0871 9.6165 22.9943 9.1820 4.0862 0.0989 0.2071 2.6536 4.2160 16.9004 1.0251 10.0072 12.5092 2.4257 56.8073 14.8576 4.0152 2.9698 73.1521 17.2349 0.0260 179.0656 128.2412 3.2582 15.0620 46.7918 176.5098 0.1636 62.3413 6.6021 1.8149 144.6580 26.7130 11.1006 21.1094 14.7616 30.3242 9.5881 12.3858 17.1520 7.6338 7.5677 55.5479 45.7348 71.0332 1.8967 11.6606 6.1226 14.5012 10.7044 13.7919 23.4409 31.2488 45.1708 549.4981 100.0600 48.2272 25.0224 29.3542 24.3280 54.8395 42.1091 71.2347 11.7135 25.3285 45.8042 33.6657 20.4780 15.9203 74.3860 68.8128 25.9230 106.0188 0.7218 18.3809 33.7277 15.0265 20.4134 20.1107 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.01 -0.08 -0.05 -0.01 -0.08 -0.03 -0.01 -0.03 0.05 -0.07 0.00 -0.03 0.00 -0.02 0.12 -0.06 0.08 0.01 0.08 0.06 -0.01 -0.01 0.02 -0.02 0.15 -0.01 -0.04 -0.01 -0.06 0.22 -0.13 0.10 -0.01 0.24 0.03 -0.04 -0.02 -0.04 -0.05 -0.03 -0.03 -0.02 -0.02 -0.01 -0.03 -0.04 0.00 -0.01 -0.03 0.02 -0.02 -0.04 0.03 0.06 -0.07 0.02 0.05 -0.13 -0.05 -0.04 0.03 0.04 -0.06 0.01 -0.04 0.11 0.01 0.14 0.09 -0.06 0.06 0.03 0.08 0.10 0.02 0.11 0.09 0.02 -0.06 0.07 -0.02 -0.03 -0.01 -0.04 0.16 -0.05 -0.03 0.13 -0.04 -0.06 -0.01 -0.09 0.23 -0.21 0.04 0.28 -0.12 0.16 0.25 -0.13 0.12 0.00 0.28 0.07 0.00 0.23 0.08 -0.02 0.29 -0.02 -0.06 -0.03 -0.05 -0.02 -0.02 -0.02 -0.04 -0.04 0.01 0.00 -0.03 0.04 -0.01 -0.04 0.06 0.00 -0.02 0.09 -0.02 -0.02 0.04 -0.01 -0.02 0.06 0.01 0.00 -0.01 -0.02 -0.03 0.01 0.01 0.00 -0.05 0.03 0.01 0.03 -0.01 -0.02 0.05 0.04 0.04 -0.01 -0.01 -0.02 0.06 0.06 0.03 -0.07 0.09 0.07 -0.03 -0.02 -0.01 0.03 0.04 0.00 0.21 -0.09 -0.02 -0.20 0.02 0.01 0.14 -0.11 -0.01 -0.26 -0.05 0.01 -0.09 0.03 0.02 0.02 0.02 0.01 -0.03 -0.04 -0.04 0.04 -0.05 -0.04 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 -0.08 0.02 0.01 0.03 0.06 0.02 0.06 -0.02 -0.04 0.08 -0.04 -0.03 0.02 0.05 0.03 0.01 0.01 0.04 -0.04 -0.02 -0.02 0.03 0.07 0.04 -0.10 0.06 0.03 -0.10 0.08 0.05 -0.05 0.13 0.06 0.00 0.09 0.07 -0.05 0.10 0.08 -0.06 0.09 0.01 0.39 -0.12 -0.03 -0.30 0.06 0.03 0.28 -0.16 -0.01 -0.44 -0.07 0.02 -0.14 0.00 -0.01 0.11 -0.01 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