Gaussian 09 GINC-KIMIK2033 CBGUSER 000117212 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.13939999999985 0 1 AuxInfo=1/0/N:14,18,12,13,17,11,8,10,9,16,15,7,6,5,4,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s7;s11;s13;s1s3s5;s2s4s6;s5;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s5;s17;s17;s6;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13385.inp" -scrdir="/scratch/" chk=000117212.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117212 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 16 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 9 15 10 16 15 16 15 17 35 16 38 39 8 9 10 12 11 19 20 21 22 23 24 13 25 26 27 28 29 14 30 31 32 33 34 18 36 37 40 41 42 1.4216 1.3711 1.422 1.3687 1.2267 1.2265 1.379 1.4448 1.0154 1.3729 1.0145 1.0144 1.5571 1.5477 1.5516 1.5426 1.5338 1.0986 1.0984 1.0966 1.0979 1.0977 1.0975 1.5309 1.0953 1.0949 1.095 1.0957 1.0958 1.5206 1.0962 1.0962 1.0945 1.0947 1.0946 1.5148 1.095 1.0943 1.0942 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 15 15 17 16 16 38 8 8 8 9 9 10 7 7 7 11 11 19 1 1 1 7 7 21 2 2 2 7 7 23 8 8 8 13 13 25 7 7 7 27 27 28 11 11 11 14 14 30 13 13 13 32 32 33 1 1 3 2 2 4 5 5 5 18 18 36 17 17 17 40 40 41 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 17 35 35 38 39 39 9 10 12 10 12 12 11 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 3 5 5 4 6 6 18 36 37 36 37 37 40 41 42 41 42 42 116.244 116.0932 123.7163 118.042 118.2405 121.3779 121.3994 117.2227 111.9074 106.9731 110.6108 110.5844 108.0049 108.7311 115.8916 108.9357 108.931 108.3186 108.3708 105.9406 112.0322 109.1546 108.5071 110.3727 109.6422 106.9844 111.2871 108.7421 108.9179 109.7091 110.03 108.0844 110.9958 110.1042 110.4405 109.1141 108.5781 107.5224 111.6625 111.0436 111.5786 107.8236 106.8607 107.6534 111.4996 109.869 109.8679 109.1886 109.0588 107.2556 110.2521 111.0069 110.9916 108.0786 108.0898 108.3162 124.1889 110.0737 125.7374 124.9293 110.7713 124.2993 111.4852 108.7313 107.5249 110.0642 110.4422 108.5023 110.4077 110.9312 111.3356 108.256 108.1435 107.6452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 16 16 16 10 10 17 17 35 35 15 15 15 35 35 35 38 38 39 39 9 9 9 10 10 10 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 9 9 9 12 12 12 8 8 8 9 9 9 10 10 10 7 7 7 19 19 19 20 20 20 8 8 8 25 25 25 26 26 26 11 11 11 30 30 30 31 31 31 5 5 5 36 36 36 37 37 37 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 9 9 9 15 15 10 10 10 16 16 15 15 15 15 17 17 17 17 17 17 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 7 21 22 3 5 7 23 24 4 6 1 3 1 3 18 36 37 18 36 37 2 4 2 4 11 19 20 11 19 20 11 19 20 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 27 28 29 27 28 29 27 28 29 13 25 26 13 25 26 13 25 26 14 30 31 14 30 31 14 30 31 32 33 34 32 33 34 32 33 34 40 41 42 40 41 42 40 41 42 179.998 -57.4458 58.8091 -0.0014 -179.9991 179.9957 -59.0466 58.5215 0.0155 179.9975 179.9939 -0.0038 -0.4095 179.5929 80.01 -41.5091 -158.798 -99.5859 138.895 21.6061 0.0114 179.9935 179.998 -0.0199 58.1816 -179.4145 -64.2876 179.4436 -58.1526 56.9744 -62.2947 60.1092 175.2362 58.019 -63.8424 178.5511 -61.1333 177.0053 59.3988 -179.9987 58.1399 -59.4666 179.3327 58.9437 -59.8437 -58.5718 -178.9608 62.2518 59.8522 -60.5369 -179.3243 64.7661 -55.6115 -175.716 -58.0117 -178.3892 61.5062 -178.0496 61.5729 -58.5317 -177.5139 61.5575 -57.0351 59.7566 -61.172 -179.7646 -54.7492 -175.6779 65.7296 -178.5242 60.2797 -57.4927 -57.0136 -178.2096 64.0179 59.8999 -61.2961 -179.0686 -179.9489 60.3153 -60.209 -58.3574 -178.0932 61.3825 58.5487 -61.1871 178.2886 178.6969 58.6863 -61.1693 -60.5611 179.4282 59.5727 59.2202 -60.7904 179.354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 252 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= 10679 LenP2D= 33211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.07D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00223 0.00278 0.00310 0.00354 0.00429 0.00453 0.00498 0.00540 0.00570 0.01212 0.01409 0.01924 0.02046 0.02051 0.02090 0.02105 0.03305 0.03553 0.03584 0.04461 0.04564 0.04727 0.04814 0.04850 0.04936 0.05037 0.05167 0.05359 0.05427 0.05452 0.05532 0.05544 0.05559 0.05606 0.05617 0.05652 0.05781 0.06831 0.07223 0.08265 0.08420 0.08873 0.09883 0.11326 0.11401 0.12138 0.12260 0.12598 0.12865 0.13657 0.13734 0.14124 0.14891 0.15154 0.15849 0.15979 0.15997 0.16000 0.16000 0.16003 0.16014 0.16055 0.16094 0.16136 0.16286 0.20247 0.21891 0.21963 0.21984 0.22462 0.22759 0.23110 0.23539 0.24835 0.25013 0.25031 0.25213 0.25776 0.27409 0.27853 0.28395 0.28872 0.29426 0.29536 0.30390 0.31363 0.33124 0.33872 0.33896 0.33937 0.34013 0.34047 0.34089 0.34109 0.34156 0.34183 0.34198 0.34223 0.34264 0.34275 0.34280 0.34286 0.34299 0.34313 0.34416 0.34678 0.34962 0.36316 0.40248 0.42195 0.45099 0.45239 0.45289 0.46230 0.50002 0.50958 0.51123 0.85583 0.92521 RFO step: Lambda=-2.08816655D-08. 1 2 0.00072774 0.00000049 0.00000050 0.00000032 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 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 2.80702 2.66709 2.80860 2.65798 2.37885 2.37363 2.60213 2.77910 1.92888 2.60694 1.92154 1.91931 2.95279 2.91703 2.92088 2.93179 2.92006 2.09860 2.09366 2.08680 2.08571 2.09044 2.08570 2.92351 2.09428 2.09427 2.08723 2.09004 2.08551 2.91710 2.09615 2.09645 2.08918 2.09093 2.09091 2.91657 2.08465 2.09283 2.08911 2.08992 2.08596 2.00883 2.00969 2.13524 2.05075 2.09657 2.10578 2.06894 2.10828 1.95034 1.85651 1.94325 1.91699 1.87916 1.91789 2.02844 1.88376 1.89416 1.89491 1.89237 1.86367 1.88666 1.90022 1.89850 1.94765 1.93384 1.89615 1.89095 1.89586 1.89602 1.93777 1.94189 1.90037 1.95473 1.92713 1.92137 1.89926 1.89530 1.86345 1.94752 1.92447 1.93419 1.88164 1.88902 1.88495 1.97060 1.90357 1.90622 1.91271 1.91271 1.85439 1.94603 1.93817 1.93691 1.88080 1.88154 1.87759 2.16757 1.90572 2.20989 2.17515 1.90845 2.19958 1.97018 1.85847 1.90598 1.92539 1.92186 1.87885 1.92328 1.94524 1.93059 1.88220 1.89105 1.88984 3.12872 -1.03578 1.02773 0.04256 -3.09860 3.06002 -1.11646 0.94823 0.02573 -3.11812 -3.10782 0.03421 -0.00411 3.13792 1.93500 -0.18019 -2.20424 -1.16775 3.00025 0.97620 0.02020 -3.12368 3.14157 -0.00231 1.03339 -3.11744 -1.10384 3.12539 -1.02544 0.98816 -1.06870 1.06366 3.07726 0.98527 -1.10377 3.06401 -1.07081 3.12333 1.00793 3.12441 1.03537 -1.08004 3.13898 1.05848 -1.06106 -1.03070 -3.11119 1.05245 1.03346 -1.04703 3.11661 1.17452 -0.91607 -3.00218 -0.96898 -3.05956 1.13750 -3.05637 1.13623 -0.94989 3.11424 0.99471 -1.05846 0.98777 -1.13176 3.09826 -1.03077 3.13288 1.07971 3.12864 0.99786 -1.02187 -1.01905 3.13335 1.11362 1.00313 -1.12765 3.13581 -3.13835 1.04709 -1.04052 -1.01271 -3.11045 1.08512 1.01581 -1.08194 3.11364 3.13820 1.04919 -1.05434 -1.06822 3.12595 1.02241 1.00313 -1.08589 3.09377 0.00000 -0.00003 0.00000 -0.00001 0.00004 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00005 0.00000 -0.00005 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00012 -0.00004 -0.00010 0.00001 -0.00010 0.00007 -0.00003 0.00002 0.00003 -0.00071 -0.00071 -0.00075 -0.00039 -0.00037 0.00117 0.00118 0.00121 0.00010 0.00023 0.00002 0.00004 -0.00001 0.00001 0.00050 0.00035 0.00047 0.00053 0.00039 0.00050 -0.00002 0.00012 -0.00005 0.00010 0.00031 0.00025 0.00028 0.00030 0.00024 0.00027 0.00028 0.00022 0.00025 -0.00011 -0.00011 -0.00012 -0.00008 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 0.00017 0.00014 0.00012 0.00018 0.00015 0.00013 0.00019 0.00016 0.00015 -0.00009 -0.00009 -0.00010 -0.00013 -0.00012 -0.00013 -0.00013 -0.00013 -0.00013 -0.00006 -0.00005 -0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00023 -0.00022 -0.00022 -0.00023 -0.00022 -0.00022 -0.00023 -0.00022 -0.00022 0.00013 0.00023 0.00020 0.00020 0.00029 0.00027 0.00013 0.00022 0.00020 0.00002 -0.00010 0.00003 -0.00005 0.00002 0.00004 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00006 0.00003 0.00001 -0.00002 0.00003 0.00000 0.00008 -0.00008 -0.00002 0.00004 -0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00004 -0.00004 -0.00004 0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00006 0.00000 -0.00005 0.00000 0.00003 -0.00003 0.00001 0.00007 0.00000 0.00016 -0.00008 -0.00016 -0.00005 -0.00011 0.00013 -0.00004 0.00002 0.00005 -0.00074 -0.00075 -0.00080 -0.00022 -0.00018 0.00132 0.00134 0.00136 0.00022 0.00024 0.00040 0.00044 -0.00040 -0.00036 -0.00039 -0.00064 -0.00049 0.00043 0.00017 0.00033 0.00004 0.00006 0.00002 0.00004 0.00024 0.00019 0.00021 0.00025 0.00020 0.00022 0.00023 0.00017 0.00019 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 -0.00001 -0.00003 -0.00003 0.00000 0.00032 0.00027 0.00027 0.00034 0.00029 0.00029 0.00034 0.00028 0.00029 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00005 0.00007 0.00008 0.00004 0.00006 0.00006 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00035 -0.00035 -0.00034 -0.00035 -0.00035 -0.00034 -0.00034 -0.00034 -0.00033 0.00012 0.00027 0.00020 0.00033 0.00048 0.00040 0.00018 0.00033 0.00026 2.80705 2.66700 2.80863 2.65793 2.37888 2.37367 2.60217 2.77907 1.92890 2.60695 1.92154 1.91931 2.95278 2.91699 2.92087 2.93182 2.92006 2.09861 2.09367 2.08682 2.08571 2.09044 2.08571 2.92352 2.09430 2.09428 2.08724 2.09005 2.08552 2.91713 2.09616 2.09646 2.08918 2.09094 2.09092 2.91655 2.08469 2.09289 2.08914 2.08993 2.08594 2.00886 2.00970 2.13532 2.05067 2.09655 2.10581 2.06892 2.10827 1.95036 1.85648 1.94326 1.91700 1.87916 1.91788 2.02842 1.88375 1.89419 1.89489 1.89239 1.86368 1.88669 1.90022 1.89848 1.94764 1.93388 1.89611 1.89091 1.89593 1.89600 1.93777 1.94189 1.90036 1.95472 1.92711 1.92138 1.89925 1.89532 1.86345 1.94752 1.92449 1.93417 1.88164 1.88903 1.88495 1.97058 1.90359 1.90622 1.91271 1.91271 1.85440 1.94602 1.93814 1.93691 1.88081 1.88155 1.87760 2.16763 1.90572 2.20984 2.17515 1.90848 2.19955 1.97019 1.85853 1.90598 1.92555 1.92178 1.87869 1.92322 1.94513 1.93071 1.88217 1.89107 1.88989 3.12798 -1.03653 1.02693 0.04235 -3.09878 3.06134 -1.11512 0.94959 0.02594 -3.11788 -3.10743 0.03465 -0.00451 3.13757 1.93461 -0.18083 -2.20472 -1.16732 3.00043 0.97654 0.02024 -3.12362 3.14159 -0.00228 1.03363 -3.11725 -1.10363 3.12564 -1.02524 0.98838 -1.06847 1.06383 3.07745 0.98523 -1.10383 3.06399 -1.07084 3.12329 1.00792 3.12439 1.03533 -1.08004 3.13930 1.05875 -1.06079 -1.03035 -3.11090 1.05274 1.03380 -1.04675 3.11690 1.17454 -0.91605 -3.00217 -0.96899 -3.05958 1.13748 -3.05639 1.13620 -0.94991 3.11424 0.99473 -1.05843 0.98782 -1.13169 3.09833 -1.03074 3.13294 1.07978 3.12865 0.99788 -1.02187 -1.01907 3.13335 1.11360 1.00313 -1.12765 3.13579 -3.13870 1.04674 -1.04086 -1.01306 -3.11080 1.08478 1.01547 -1.08228 3.11331 3.13833 1.04946 -1.05414 -1.06790 3.12642 1.02282 1.00331 -1.08556 3.09402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.003830 0.000728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.132123e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 9 15 10 16 15 16 15 17 35 16 38 39 8 9 10 12 11 19 20 21 22 23 24 13 25 26 27 28 29 14 30 31 32 33 34 18 36 37 40 41 42 1.4854 1.4114 1.4862 1.4065 1.2588 1.2561 1.377 1.4706 1.0207 1.3795 1.0168 1.0157 1.5626 1.5436 1.5457 1.5514 1.5452 1.1105 1.1079 1.1043 1.1037 1.1062 1.1037 1.5471 1.1082 1.1082 1.1045 1.106 1.1036 1.5437 1.1092 1.1094 1.1055 1.1065 1.1065 1.5434 1.1032 1.1075 1.1055 1.1059 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 15 15 17 16 16 38 8 8 8 9 9 10 7 7 7 11 11 19 1 1 1 7 7 21 2 2 2 7 7 23 8 8 8 13 13 25 7 7 7 27 27 28 11 11 11 14 14 30 13 13 13 32 32 33 1 1 3 2 2 4 5 5 5 18 18 36 17 17 17 40 40 41 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 17 35 35 38 39 39 9 10 12 10 12 12 11 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 3 5 5 4 6 6 18 36 37 36 37 37 40 41 42 41 42 42 115.0973 115.1469 122.3402 117.4995 120.1247 120.6523 118.5418 120.7956 111.7461 106.3705 111.3402 109.8353 107.6682 109.8869 116.221 107.9317 108.5271 108.5706 108.4249 106.7802 108.0979 108.8745 108.7758 111.5923 110.8009 108.6413 108.3434 108.6247 108.634 111.026 111.262 108.883 111.9975 110.4164 110.0865 108.8196 108.5927 106.7678 111.5848 110.2641 110.821 107.8103 108.2327 107.9998 112.9072 109.0667 109.2182 109.5901 109.59 106.2487 111.4993 111.0487 110.9767 107.7618 107.804 107.5779 124.1926 109.19 126.6174 124.6271 109.3463 126.0265 112.8827 106.4822 109.2047 110.3168 110.1144 107.6501 110.1957 111.4543 110.6144 107.8423 108.349 108.2798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 9 9 16 16 16 10 10 17 17 35 35 15 15 15 35 35 35 38 38 39 39 9 9 9 10 10 10 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 9 9 9 12 12 12 8 8 8 9 9 9 10 10 10 7 7 7 19 19 19 20 20 20 8 8 8 25 25 25 26 26 26 11 11 11 30 30 30 31 31 31 5 5 5 36 36 36 37 37 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 9 9 9 15 15 10 10 10 16 16 15 15 15 15 17 17 17 17 17 17 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 7 21 22 3 5 7 23 24 4 6 1 3 1 3 18 36 37 18 36 37 2 4 2 4 11 19 20 11 19 20 11 19 20 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 27 28 29 27 28 29 27 28 29 13 25 26 13 25 26 13 25 26 14 30 31 14 30 31 14 30 31 32 33 34 32 33 34 32 33 34 40 41 42 40 41 42 40 41 179.2627 -59.3458 58.8845 2.4387 -177.5367 175.326 -63.9682 54.3297 1.474 -178.655 -178.0651 1.9603 -0.2356 179.7897 110.8671 -10.3242 -126.2936 -66.9069 171.9018 55.9324 1.1574 -178.9739 179.9987 -0.1326 59.209 -178.616 -63.2453 179.0717 -58.7533 56.6174 -61.2319 60.9431 176.3137 56.4521 -63.2415 175.5549 -61.3528 178.9536 57.75 179.0157 59.3221 -61.8815 179.85 60.6466 -60.7943 -59.0545 -178.258 60.3011 59.2131 -59.9903 178.5688 67.2951 -52.4867 -172.0125 -55.5182 -175.3001 65.1742 -175.1169 65.1013 -54.4245 178.433 56.9929 -60.645 56.5951 -64.845 177.517 -59.059 179.5009 61.8629 179.2579 57.1731 -58.5488 -58.3875 179.5277 63.8058 57.4754 -64.6094 179.6687 -179.8141 59.9938 -59.6172 -58.0238 -178.2159 62.1731 58.2015 -61.9906 178.3984 179.8059 60.1141 -60.4095 -61.2047 179.1035 58.5799 57.4751 -62.2167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:14,18,12,13,17,11,8,10,9,16,15,7,6,5,4,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s7;s11;s13;s1s3s5;s2s4s6;s5;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s5;s17;s17;s6;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.502847 0.000000 2.296679 4.958431 0.000000 5.008694 2.302140 6.704605 0.000000 2.253702 5.336068 2.319976 6.403721 0.000000 5.330574 2.256340 6.331178 2.299317 6.690464 0.000000 2.463165 2.455894 4.235071 4.244853 4.708222 4.703878 0.000000 2.982120 3.779150 4.955106 5.074889 4.983584 6.019391 1.557087 0.000000 1.421627 2.945372 2.701577 4.924654 3.566793 4.949523 1.547708 2.572593 0.000000 2.982753 1.421987 4.929034 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4.300037 6.841548 3.727216 7.325033 2.112055 7.592052 6.710143 7.012927 5.592261 6.693675 7.493013 8.033403 8.199053 8.980648 3.240459 7.143723 1.107477 2.187269 7.942433 6.276880 5.944045 5.661259 7.673413 5.913591 8.335292 6.777665 8.283184 8.889833 8.152177 7.585411 9.007037 9.622607 9.721155 8.410555 2.519566 1.784462 0.000000 5.251249 2.406891 5.898779 3.244435 6.600571 1.016836 4.679316 6.148554 4.665534 3.889223 7.297812 4.715063 8.668891 9.870716 5.796588 2.089833 7.604510 9.024944 6.417931 6.397672 5.525827 3.797586 4.361627 4.325693 7.353903 7.357873 5.528230 5.206157 3.844543 8.827079 8.834945 10.819107 9.953362 9.943522 6.716080 7.458944 7.654532 0.000000 6.123570 3.218377 7.040420 2.606518 7.230337 1.015653 5.674034 6.954967 5.848327 4.486119 8.295789 5.936184 9.517742 10.854393 6.711130 2.067265 8.206394 9.637687 7.077275 7.023079 6.839426 5.136983 4.737675 4.660551 8.481157 8.449231 6.885800 6.236947 5.211923 9.541688 9.582669 11.715563 11.036404 10.998078 7.157945 8.228259 8.047800 1.767200 0.000000 5.589067 8.737072 4.658660 9.498596 3.458065 9.813523 8.000940 7.983516 6.812829 8.363111 8.007321 9.267778 8.443754 8.836237 4.435661 9.281375 2.186836 1.105511 8.985499 7.257994 6.789363 7.107002 9.324107 7.652311 8.861894 7.114273 9.258385 10.139416 9.565842 7.781535 9.404432 9.344827 9.636393 8.048382 3.911338 2.537682 2.512933 9.780470 10.374426 0.000000 4.784687 7.975964 4.661702 8.545820 2.802592 9.248896 7.090987 6.836355 6.159195 7.363604 6.960198 8.488184 7.217322 7.756714 3.991228 8.502094 2.203121 1.105939 7.747117 5.974210 6.257940 6.650861 8.215108 6.554717 7.931784 6.211825 8.576639 9.232137 8.919734 6.423218 8.097722 8.175824 8.657227 7.104126 2.804386 3.113244 2.562438 9.356070 9.822756 1.787311 0.000000 4.464010 7.867874 3.722534 8.911716 2.791072 9.283495 6.722423 6.561705 5.578424 7.326974 6.385871 7.929512 6.793835 7.094179 3.457373 8.629524 2.190919 1.103844 7.591013 5.923187 5.389963 6.058560 8.257429 6.734850 7.217675 5.448148 7.809743 8.775889 8.352562 6.204833 7.801917 7.637601 7.870160 6.278071 3.273525 2.526403 3.105586 9.203257 9.977701 1.791353 1.790919 0.000000 0.3129511 0.2580430 0.1605314 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. 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= 10652 LenP2D= 33042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.15D-03 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= 218 218 218 219 219 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -880.459758421294 -880.406964444330 0.052793976964 -880.815594382683 -0.408629938353 -880.778868480826 0.036725901857 -880.934652396315 -0.155783915489 -880.991409352363 -0.056756956047 -880.991855462762 -0.000446110399 -880.991963974639 -0.000108511877 -880.991966559232 -0.000002584593 -880.991915334065 0.000051225168 -880.991914654445 0.000000679620 -880.991915806397 -0.000001151952 -880.991915853385 -0.000000046988 -880.991915868009 -0.000000014624 -880.991915868708 -0.000000000699 -880.991915868722 -0.000000000014 -880.991915868712 0.000000000010 -880.991915869 17 8.777764048118e+02 -4.887133024944e+03 1.714222849232e+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. -1.58366504e-01 7.95465855e-02 2.43651435e-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 8 8 8 7 7 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 0.003629790 -0.007252599 0.036288328 -0.002391680 0.009570058 -0.033555767 -0.009155318 0.012261881 -0.046701083 0.008266469 -0.009090398 0.045634286 0.015085386 -0.010867106 0.007440534 0.003501097 0.007912912 -0.015250761 0.003552180 0.003963693 0.003103565 0.000827655 0.006143097 -0.003116001 0.017084178 -0.014693172 -0.021749875 -0.021002580 -0.018203005 0.014755459 0.004814505 0.001842653 0.006717006 -0.002473239 0.002701997 -0.003433578 0.000061133 0.000472542 -0.004558788 -0.003944576 -0.003831976 0.002465883 -0.009515838 0.010229740 0.035386852 0.011108440 0.017086584 -0.021338519 0.000282034 0.003216664 -0.004989896 -0.011304109 -0.000685658 -0.001603254 0.005869995 -0.004377891 0.001640550 -0.002519338 0.004491611 0.004722896 -0.003388445 -0.003717982 -0.004653631 0.004307716 0.001814239 -0.004212218 0.002043874 -0.005605718 0.003668647 -0.002807540 0.001372794 0.005320240 0.001535906 -0.004303848 -0.006493105 -0.005155852 0.004971226 -0.003798870 -0.004837043 -0.003276892 -0.003167420 0.003192413 -0.004487884 0.003212836 0.003787094 0.004507509 -0.001794362 -0.000888640 0.004773826 0.006413206 0.006053743 -0.003785521 0.004294003 -0.005275791 -0.005263307 0.003086973 0.001346666 -0.004330758 -0.005762425 -0.005360599 0.003764460 -0.003537399 0.003108791 -0.004022984 0.001995954 0.001342194 0.005338664 -0.004157465 0.000368513 0.005445744 0.004851815 -0.003430647 -0.001710599 -0.002555368 -0.000283068 -0.002368399 0.006429682 -0.005988764 0.005185570 -0.000774363 -0.002616211 -0.003539110 0.005149797 0.001169506 -0.001652656 -0.005374365 0.046701083 0.010479958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.006455425573 -881.006485990319 -0.000030564745 -881.006485973833 0.000000016486 -881.006486059864 -0.000000086030 -881.006486092099 -0.000000032236 -881.006486096121 -0.000000004022 -881.006486096394 -0.000000000272 -881.006486096366 0.000000000027 -881.006486096 8 8.767265731570e+02 -4.858166368731e+03 1.700540048963e+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. (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 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 -18.793883 -18.790396 -18.740301 -18.736369 -14.024635 -14.024623 -10.044992 -10.036397 -9.944759 -9.942360 -9.936647 -9.921812 -9.892364 -9.891462 -9.889354 -9.887966 -9.884506 -9.879610 -1.001016 -0.996233 -0.920698 -0.915505 -0.847756 -0.835165 -0.755340 -0.707923 -0.690836 -0.645344 -0.636591 -0.625053 -0.579996 -0.572815 -0.541100 -0.534777 -0.515671 -0.501138 -0.490542 -0.476792 -0.459193 -0.438605 -0.427230 -0.422828 -0.413344 -0.401582 -0.393501 -0.388308 -0.380314 -0.374048 -0.368890 -0.365103 -0.358144 -0.351050 -0.340619 -0.336037 -0.328100 -0.323806 -0.316302 -0.312942 -0.309999 -0.306434 -0.290758 -0.289028 -0.275343 -0.273168 -0.270760 -0.245035 -0.238076 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0.00093 -0.00082 0.02057 0.00293 -0.01328 -0.00245 0.01689 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.13235 0.85937 0.94383 0.89879 1.16024 1.10773 1.15954 0.35976 0.31252 0.39502 1.13235 0.85938 0.94529 0.89192 1.11811 1.13989 1.17068 0.31891 0.33837 0.40014 1.13252 0.85921 0.97257 0.85286 1.15590 1.19052 1.03853 0.42476 0.42709 0.23834 1.13252 0.85921 0.97393 0.84997 1.18121 1.17796 1.02456 0.42751 0.42750 0.22734 1.15910 0.83126 0.82079 0.69356 1.10284 1.05650 0.96728 0.33938 0.25521 0.14802 1.15906 0.83139 0.82267 0.70974 1.08495 1.08995 0.98270 0.36414 0.37607 0.19796 1.17436 0.81392 0.72346 0.52009 0.85855 0.86058 0.85748 -0.02816 -0.02771 -0.04852 1.17430 0.81414 0.72029 0.65902 0.88304 0.89031 0.88144 0.10756 0.13133 0.15573 1.17443 0.81406 0.74427 0.65628 0.88918 0.87328 0.81659 0.14369 0.13522 0.08817 1.17444 0.81404 0.74492 0.64837 0.85115 0.85619 0.86789 0.12047 0.13469 0.10297 1.17429 0.81421 0.72299 0.62648 0.88282 0.89207 0.88247 0.11078 0.13826 0.14796 1.17423 0.81426 0.72109 0.72779 0.91137 0.90641 0.89411 0.21394 0.21464 0.18990 1.17431 0.81427 0.72363 0.61323 0.87979 0.88871 0.88048 0.10028 0.12909 0.14592 1.17426 0.81436 0.72465 0.68619 0.88952 0.90500 0.90527 0.18173 0.21016 0.20929 1.17453 0.81436 0.80039 0.12835 0.79674 0.79961 0.87002 0.13053 0.11281 0.06303 1.17456 0.81438 0.80296 0.12938 0.79631 0.79903 0.85995 0.13259 0.12566 0.07081 1.17431 0.81433 0.73249 0.61858 0.83076 0.82774 0.97521 0.05812 0.11278 0.20172 1.17426 0.81439 0.72775 0.67148 0.86524 0.92263 0.91643 0.12311 0.22508 0.20700 0.51313 0.29659 0.51200 0.27595 0.51437 0.25519 0.51179 0.24063 0.51364 0.26081 0.51128 0.23751 0.51543 0.28267 0.51513 0.27550 0.51154 0.27176 0.51014 0.27563 0.50885 0.25125 0.51401 0.29076 0.51409 0.29181 0.51136 0.27221 0.51093 0.27908 0.51077 0.27754 0.49164 0.19224 0.50867 0.23802 0.51466 0.26910 0.48782 0.17820 0.48843 0.17211 0.50890 0.27337 0.51047 0.28408 0.50910 0.25789 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 O O O N N 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 -0.329152 -0.315037 -0.292306 -0.281707 -0.373931 -0.618637 0.295961 -0.417173 -0.335166 -0.315129 -0.392332 -0.767753 -0.349717 -0.700441 0.309636 0.294367 -0.346058 -0.647375 0.190284 0.212046 0.230441 0.247583 0.225545 0.251209 0.201895 0.209371 0.216705 0.214227 0.239900 0.195229 0.194092 0.216437 0.209989 0.211695 0.316122 0.253314 0.216242 0.333982 0.339455 0.217727 0.205452 0.233009 0.00000 -1.73420904e-01 6.52447632e-02 9.54060945e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4408 0.1658 0.0242 0.4716 -102.5014 -99.3636 -117.1029 1.6746 -19.7396 2.9998 3.8212 6.9591 -10.7803 1.6746 -19.7396 2.9998 56.1158 61.3831 6.2261 23.8530 75.6135 -38.7078 1.3390 -1.0394 13.3914 -36.6475 -4248.6492 -3859.3128 -700.9106 139.3865 -190.9717 -67.6619 -24.2794 -57.0419 -27.7670 -1184.0712 -950.9739 -788.8417 -81.2618 -48.7796 -7.2407 0 -881.0064861 6.457E-9 1.37E-5 2.8409622,5.1738972,-8.0148594,1.2450361,-14.6758918,2.2302951 C01 [X(C12H24N2O4)] -0.1734209 0.0652448 0.0095406 @ -0.000024530 0.000017012 -0.000011748 -0.000010337 0.000018098 0.000011570 -0.000006319 0.000014970 -0.000038971 0.000008611 -0.000006501 0.000056570 -0.000000090 0.000036161 -0.000007231 0.000002931 0.000001488 -0.000002916 -0.000007175 -0.000002957 -0.000004517 0.000000674 0.000006132 -0.000002900 0.000013219 0.000001964 0.000015395 0.000010099 -0.000007930 -0.000001218 0.000002730 0.000006177 0.000002971 0.000001232 -0.000001193 -0.000004227 0.000004063 -0.000002077 -0.000002253 -0.000008064 -0.000002355 -0.000005251 0.000040021 -0.000040071 0.000051320 -0.000004970 -0.000008515 -0.000060900 -0.000018136 -0.000042658 0.000003638 -0.000003980 -0.000021793 -0.000007363 0.000003130 -0.000003835 -0.000001536 -0.000004946 0.000000353 0.000002153 -0.000002011 -0.000006609 -0.000005337 -0.000004986 0.000001927 -0.000003278 -0.000002397 0.000000170 0.000011514 -0.000008209 0.000002140 0.000001670 0.000004605 -0.000004070 -0.000010226 -0.000001520 0.000003720 -0.000005865 -0.000002461 -0.000002340 0.000000625 0.000003131 -0.000002478 -0.000000398 0.000002956 0.000003581 0.000001987 -0.000003934 0.000002874 -0.000000684 0.000000475 -0.000002968 0.000000935 -0.000000404 -0.000002437 -0.000003095 0.000003326 0.000001096 -0.000008968 -0.000002801 0.000004084 -0.000005000 -0.000004277 -0.000013034 0.000003462 0.000013452 0.000016237 -0.000003056 0.000003152 0.000018178 0.000005212 -0.000000783 -0.000000677 0.000005701 0.000000820 -0.000002753 0.000013723 -0.000001579 0.000009305 -0.000000220 0.000005657 0.000006462 0.000004539 -0.000000373 0.000005124 0.000004168 236.13939999999985 AuxInfo=1/0/N:14,18,12,13,17,11,8,10,9,16,15,7,6,5,4,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s7;s11;s13;s1s3s5;s2s4s6;s5;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s5;s17;s17;s6;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000117212 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:14,18,12,13,17,11,8,10,9,16,15,7,6,5,4,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s7;s11;s13;s1s3s5;s2s4s6;s5;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s5;s17;s17;s6;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14325.inp" -scrdir="/scratch/" chk=000117212-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 000117212 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 16 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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| 0.000406 0.000097 0.086959 0.026782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.850746e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1399.8932435012 228 528 228 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 236.13939999999985 AuxInfo=1/0/N:14,18,12,13,17,11,8,10,9,16,15,7,6,5,4,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s7;s11;s13;s1s3s5;s2s4s6;s5;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s5;s17;s17;s6;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.487413 0.000000 2.360831 4.950579 0.000000 4.890245 2.358791 6.575693 0.000000 2.272810 5.306333 2.355547 6.178048 0.000000 5.279991 2.273122 6.233654 2.349288 6.574506 0.000000 2.452302 2.458444 4.282922 4.286713 4.716382 4.721414 0.000000 2.917524 3.806422 4.963100 5.144104 4.943425 6.063711 1.562552 0.000000 1.485413 2.903304 2.766060 4.881689 3.635438 4.886665 1.543625 2.571303 0.000000 2.921930 1.486249 4.931718 2.769626 4.924134 3.637495 1.545664 2.488386 2.528048 0.000000 3.578710 5.087858 5.129074 6.649007 5.391130 7.355830 2.638736 1.545232 3.143090 3.926739 0.000000 3.805618 2.910176 5.159694 4.971571 6.065770 4.954452 1.551437 2.571553 2.498683 2.535244 3.158645 0.000000 4.698950 6.361541 6.306815 7.610539 6.178652 8.624663 3.995899 2.563583 4.572854 5.043025 1.547053 4.558691 0.000000 5.743090 7.655163 6.935701 9.073618 7.022925 9.925097 5.213459 3.947613 5.556056 6.428927 2.575922 5.560980 1.543663 0.000000 1.411366 4.493395 1.258836 5.841764 1.376988 5.930478 3.756149 4.241755 2.444762 4.221381 4.622441 4.940250 5.677034 6.496215 0.000000 4.452677 1.406543 5.871358 1.256071 5.910633 1.379535 3.755530 4.927469 4.175984 2.442120 6.324683 4.243620 7.484004 8.857405 5.336397 0.000000 3.679060 6.602785 2.924034 7.398927 1.470636 7.628195 6.130494 6.366172 4.928966 6.352737 6.671066 7.411702 7.385639 8.062944 2.495084 7.118241 0.000000 4.577084 7.810341 3.936947 8.608454 2.511964 9.030809 6.965244 6.893425 5.842385 7.345519 6.947940 8.266083 7.389668 7.860299 3.526369 8.407531 1.543381 0.000000 3.912946 4.051656 6.028640 5.102678 5.918754 6.238645 2.177927 1.110532 3.511896 2.676969 2.171184 2.796006 2.765039 4.213399 5.281985 5.035849 7.362171 7.886912 0.000000 2.570965 4.049937 4.795462 5.028240 4.273517 6.200886 2.183853 1.107915 2.825924 2.666844 2.167349 3.516792 2.781547 4.215427 3.854545 4.991195 5.694494 6.155208 1.780781 0.000000 2.118295 3.905460 2.703064 5.966988 3.973884 5.858969 2.203817 2.866051 1.104285 3.503806 2.852817 2.747961 4.307383 5.018397 2.706188 5.226930 5.122769 5.849810 3.866705 3.254722 0.000000 2.116603 2.527832 2.724745 4.655135 3.944589 4.171252 2.193402 3.532644 1.103712 2.762134 4.179066 2.757372 5.645913 6.602835 2.700993 3.738240 5.107754 6.224965 4.349016 3.807217 1.793541 0.000000 3.932945 2.117261 6.013208 2.774951 5.912804 3.988893 2.199939 2.733980 3.500673 1.106212 4.205117 2.791090 5.133282 6.575139 5.277504 2.736532 7.358008 8.284877 2.448140 3.017489 4.368663 3.778813 0.000000 2.580205 2.115506 4.746922 2.661143 4.244919 3.930921 2.201025 2.737729 2.790307 1.103703 4.199428 3.507938 5.144462 6.573901 3.822985 2.664389 5.667284 6.637652 3.043541 2.443969 3.814945 3.115951 1.797815 0.000000 4.280939 5.275509 5.608479 7.027885 6.228499 7.511148 2.886786 2.193337 3.483382 4.278811 1.108246 2.816150 2.174340 2.799226 5.297033 6.582221 7.489990 7.829840 2.545775 3.094270 3.051146 4.372232 4.462400 4.791749 0.000000 3.122081 5.289064 4.291249 6.975053 4.705576 7.495315 2.909035 2.189111 2.824980 4.278331 1.108240 3.558009 2.171375 2.788441 3.899977 6.557628 5.872653 6.090430 3.094683 2.517253 2.277365 3.868947 4.797038 4.434925 1.779064 0.000000 4.097141 3.888501 5.111842 6.033011 6.279106 5.885092 2.210811 2.898580 2.719269 3.508599 2.909222 1.104512 4.339491 5.068506 5.071519 5.262180 7.544164 8.281559 3.266316 3.901896 2.503279 3.067431 3.829857 4.374333 2.295835 3.170389 0.000000 4.631649 3.361230 6.198849 5.075018 6.902989 5.321031 2.195174 2.760662 3.472174 2.823521 3.404325 1.106003 4.564808 5.620142 5.872086 4.520026 8.299373 9.105156 2.529134 3.765497 3.749053 3.792645 2.627520 3.836750 2.963737 4.084294 1.786191 0.000000 4.148769 2.511569 5.221195 4.714734 6.323029 4.227513 2.200472 3.530950 2.787844 2.744184 4.205086 1.103604 5.641682 6.623347 5.144111 3.784100 7.606794 8.616637 3.763296 4.354342 3.156814 2.589662 3.075666 3.768169 3.865567 4.471287 1.789036 1.787607 0.000000 4.490789 6.488237 6.187176 7.501899 5.663324 8.697634 4.263234 2.777487 4.718394 5.109227 2.178287 5.138846 1.109235 2.182090 5.400762 7.499760 6.826454 6.725262 3.069752 2.534519 4.582894 5.817222 5.259385 4.969922 3.088337 2.525496 5.061362 5.215651 6.176979 0.000000 5.366948 6.488919 7.165702 7.564898 6.983257 8.723499 4.257648 2.790892 5.145622 5.122013 2.180372 4.665026 1.109395 2.182207 6.485140 7.534116 8.260489 8.332162 2.529886 3.117544 5.015424 6.169930 4.970415 5.302692 2.525740 3.087764 4.570410 4.404641 5.762837 1.774770 0.000000 6.610459 8.545615 7.866912 9.798240 7.739521 10.813329 6.140986 4.762123 6.548349 7.245742 3.539508 6.540998 2.203637 1.105544 7.353400 9.686355 8.733100 8.391627 4.891574 4.900228 6.067435 7.616721 7.308771 7.315041 3.815034 3.804466 6.107156 6.505148 7.622659 2.529330 2.530527 0.000000 6.240760 7.821408 7.331209 9.391519 7.713629 10.080932 5.384215 4.281121 5.795599 6.688417 2.844878 5.416263 2.198654 1.106470 7.025526 9.082137 8.778863 8.669991 4.452983 4.791728 5.173736 6.767476 6.779548 7.003310 2.615868 3.154356 4.786096 5.405032 6.455406 3.108944 2.548558 1.786850 0.000000 5.498111 7.818258 6.368996 9.338461 6.532855 10.055803 5.386042 4.270244 5.414510 6.676282 2.840828 5.829003 2.197736 1.106461 6.029869 9.051077 7.434529 7.127729 4.780694 4.430566 4.749733 6.442483 6.993457 6.751234 3.162933 2.599733 5.256724 6.085634 6.826991 2.548593 3.108475 1.787322 1.785495 0.000000 2.351414 5.213102 3.228901 5.785612 1.020721 6.542933 4.614837 4.644777 3.833325 4.639665 5.247009 6.085445 5.878368 6.855152 2.058139 5.716643 2.170578 2.913541 5.518194 3.808067 4.312711 4.275351 5.524837 3.804222 6.180557 4.719685 6.409812 6.799040 6.428886 5.243614 6.593383 7.486107 7.621405 6.479816 0.000000 3.906027 6.690826 2.446760 7.725531 2.073713 7.623016 6.282261 6.700666 4.914192 6.619175 6.916823 7.406315 7.779168 8.366681 2.530330 7.274938 1.103151 2.186613 7.744318 6.182348 4.990842 4.930544 7.681903 6.078118 7.615098 6.041698 7.452083 8.377566 7.499230 7.350885 8.691341 9.119950 8.980362 7.679668 3.003129 0.000000 4.300036 6.841548 3.727216 7.325032 2.112054 7.592052 6.710143 7.012927 5.592261 6.693675 7.493013 8.033403 8.199053 8.980648 3.240458 7.143722 1.107477 2.187270 7.942432 6.276879 5.944044 5.661259 7.673412 5.913591 8.335291 6.777665 8.283183 8.889833 8.152176 7.585410 9.007037 9.622606 9.721154 8.410555 2.519566 1.784462 0.000000 5.251249 2.406891 5.898780 3.244435 6.600571 1.016836 4.679316 6.148554 4.665534 3.889223 7.297812 4.715064 8.668891 9.870716 5.796588 2.089833 7.604509 9.024944 6.417931 6.397672 5.525827 3.797586 4.361628 4.325693 7.353903 7.357873 5.528230 5.206158 3.844544 8.827079 8.834945 10.819107 9.953362 9.943523 6.716080 7.458944 7.654531 0.000000 6.123570 3.218377 7.040420 2.606518 7.230337 1.015652 5.674034 6.954966 5.848327 4.486119 8.295789 5.936184 9.517742 10.854392 6.711129 2.067265 8.206393 9.637687 7.077275 7.023079 6.839426 5.136983 4.737674 4.660551 8.481156 8.449230 6.885799 6.236946 5.211923 9.541687 9.582669 11.715562 11.036403 10.998078 7.157945 8.228259 8.047800 1.767200 0.000000 5.589067 8.737072 4.658659 9.498595 3.458064 9.813523 8.000940 7.983516 6.812829 8.363111 8.007321 9.267778 8.443754 8.836237 4.435660 9.281375 2.186836 1.105512 8.985499 7.257994 6.789362 7.107002 9.324107 7.652311 8.861894 7.114273 9.258385 10.139416 9.565842 7.781535 9.404433 9.344826 9.636393 8.048382 3.911338 2.537681 2.512933 9.780470 10.374425 0.000000 4.784687 7.975965 4.661702 8.545820 2.802592 9.248896 7.090988 6.836356 6.159195 7.363605 6.960198 8.488185 7.217322 7.756714 3.991229 8.502094 2.203122 1.105940 7.747117 5.974210 6.257941 6.650862 8.215108 6.554717 7.931784 6.211825 8.576639 9.232138 8.919734 6.423217 8.097723 8.175824 8.657226 7.104126 2.804386 3.113244 2.562439 9.356070 9.822756 1.787312 0.000000 4.464010 7.867875 3.722534 8.911716 2.791072 9.283495 6.722424 6.561706 5.578425 7.326974 6.385871 7.929513 6.793835 7.094179 3.457373 8.629524 2.190920 1.103843 7.591013 5.923187 5.389963 6.058561 8.257429 6.734851 7.217675 5.448149 7.809743 8.775889 8.352562 6.204833 7.801917 7.637600 7.870159 6.278072 3.273525 2.526403 3.105586 9.203258 9.977701 1.791353 1.790919 0.000000 C12H24N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:14,18,12,13,17,11,8,10,9,16,15,7,6,5,4,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s7;s11;s13;s1s3s5;s2s4s6;s5;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s5;s17;s17;s6;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3129511 0.2580430 0.1605314 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= 10652 LenP2D= 33042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.15D-03 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= 218 218 218 219 219 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -880.491777502401 -880.364629165571 0.127148336830 -880.802105954842 -0.437476789270 -880.779701430467 0.022404524375 -880.937405217985 -0.157703787518 -881.005319642688 -0.067914424703 -881.006211592887 -0.000891950199 -881.006430301402 -0.000218708515 -881.006445804186 -0.000015502784 -881.006423293101 0.000022511085 -881.006420971707 0.000002321394 -881.006423991825 -0.000003020118 -881.006423977635 0.000000014190 -881.006424004409 -0.000000026775 -881.006424005424 -0.000000001015 -881.006424005457 -0.000000000032 -881.006424005484 -0.000000000028 -881.006424005 17 8.767267795647e+02 -4.858166596682e+03 1.700540149610e+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=346791276. 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= 1.11D-14 1.00D-09 XBig12= 1.82D+02 4.97D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.04D+02 2.25D+00. 126 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 5.03D-01 8.32D-02. 126 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.44D-04 1.75D-03. 61 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.28D-08 1.72D-05. 4 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.12D-12 9.86D-08. 1 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 3.80D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 570 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.161 -3.763 164.942 6.172 2.508 143.812 226.116 1.169 232.065 3.810 -1.525 283.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3057.100S 2017-08-21T18:42:35.000+02:00 -18.79389 -18.79040 -18.74030 -18.73637 -14.02463 -14.02462 -10.04499 -10.03639 -9.94475 -9.94235 -9.93665 -9.92179 -9.89236 -9.89145 -9.88936 -9.88797 -9.88450 -9.87962 -1.00102 -0.99623 -0.92070 -0.91550 -0.84775 -0.83516 -0.75533 -0.70793 -0.69084 -0.64534 -0.63659 -0.62505 -0.58000 -0.57281 -0.54110 -0.53478 -0.51567 -0.50114 -0.49054 -0.47679 -0.45919 -0.43861 -0.42722 -0.42283 -0.41334 -0.40158 -0.39350 -0.38830 -0.38031 -0.37405 -0.36889 -0.36510 -0.35815 -0.35105 -0.34062 -0.33604 -0.32810 -0.32381 -0.31630 -0.31295 -0.31000 -0.30643 -0.29076 -0.28903 -0.27535 -0.27317 -0.27076 -0.24503 -0.23807 -0.23315 -0.22287 -0.22023 -0.21348 -0.00162 0.00212 0.03992 0.05126 0.07395 0.07896 0.08214 0.09068 0.09860 0.10266 0.10466 0.10723 0.11675 0.12112 0.12755 0.13375 0.13726 0.13963 0.15238 0.15585 0.15955 0.16506 0.16789 0.16995 0.17284 0.17690 0.18270 0.18564 0.19126 0.19541 0.19890 0.20431 0.20659 0.21162 0.21977 0.22522 0.22985 0.24430 0.24884 0.25123 0.25157 0.25762 0.26324 0.27327 0.27464 0.27605 0.27827 0.28648 0.29344 0.30062 0.30951 0.31122 0.32587 0.33086 0.33756 0.34598 0.36007 0.37021 0.37551 0.37874 0.38309 0.40126 0.40687 0.41842 0.42715 0.43242 0.44272 0.45816 0.46148 0.48547 0.49226 0.49652 0.50643 0.51185 0.52113 0.52706 0.53219 0.54940 0.56651 0.59519 0.61034 0.61797 0.63284 0.65206 0.66507 0.70984 0.71885 0.72857 0.75594 0.76997 0.79616 0.81219 0.83181 0.83815 0.84679 0.87370 0.87999 0.88299 0.90046 0.90735 0.91924 0.93098 0.95173 0.96364 0.96929 0.98422 1.00368 1.00704 1.02403 1.03550 1.05253 1.06613 1.07476 1.07550 1.09056 1.09413 1.10350 1.10681 1.11193 1.13755 1.15583 1.17031 1.19765 1.19933 1.20966 1.22822 1.23578 1.29255 1.31095 1.33034 1.34062 1.38044 1.41215 1.44748 1.51887 1.64858 1.65936 1.74544 1.76538 22.35761 22.38074 22.47252 22.51755 22.55158 22.60386 22.61967 22.62116 22.63613 22.66926 22.68545 22.70748 31.44243 31.48158 41.51934 41.52848 41.53396 41.54514 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 O O O N N 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 -0.329241 -0.315021 -0.292349 -0.281704 -0.373794 -0.618676 0.295841 -0.417353 -0.334741 -0.314870 -0.392274 -0.767797 -0.349732 -0.700470 0.309583 0.294365 -0.346335 -0.647308 0.190274 0.212101 0.230265 0.247558 0.225526 0.251195 0.201869 0.209318 0.216663 0.214206 0.239937 0.195240 0.194100 0.216456 0.210013 0.211702 0.316131 0.253410 0.216306 0.333971 0.339452 0.217724 0.205446 0.233014 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C C C C C C C -0.329241 -0.315021 -0.292349 -0.281704 -0.057664 0.054748 0.295841 -0.014978 0.143082 0.161851 0.018913 -0.096992 0.039608 -0.062299 0.309583 0.294365 0.123381 0.008877 0.00000 -1.64731475e-01 -8.50861260e-02 -4.95255184e-03 1.70161147e+02 -3.76340536e+00 1.64941797e+02 6.17200257e+00 2.50798508e+00 1.43811567e+02 -12.8920 -11.4427 -5.3111 -0.0008 -0.0005 -0.0004 8.4395 9.3195 19.2456 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 -9.6034 8.4819 19.0735 34.2250 40.5603 43.8110 63.1599 68.1862 84.2427 104.6810 125.9471 148.7106 151.9875 184.8577 192.1596 216.6868 224.7405 228.8057 238.0474 250.1115 275.9206 293.5777 319.8985 334.0283 390.5792 416.1966 448.2017 484.4611 487.3006 511.3436 527.5497 549.1695 563.3464 618.0629 663.2973 696.4994 704.7402 727.9200 773.7836 780.8229 808.4629 847.8867 885.5825 891.1250 897.0105 898.6849 910.3785 916.6762 962.4368 995.8319 997.0439 1007.2557 1036.7773 1056.7980 1075.5970 1080.4799 1080.9314 1099.6979 1125.9510 1144.6414 1163.4882 1178.3110 1200.3864 1213.7944 1224.4575 1237.6590 1259.4701 1279.3968 1284.9129 1290.3247 1299.9451 1318.9095 1338.6785 1355.0367 1356.6108 1362.4867 1370.1076 1389.0057 1390.8289 1392.3419 1454.8319 1465.3266 1466.7094 1468.5774 1470.4555 1471.5714 1475.0826 1477.9333 1478.8518 1482.0903 1486.8589 1487.7968 1498.6805 1587.5439 1667.8369 1684.0542 2960.5497 2962.2905 2972.5888 2972.6908 2982.3637 2983.3196 2992.8154 3001.4259 3006.5890 3017.7010 3020.1412 3043.1007 3066.4409 3069.3996 3071.5499 3075.2511 3081.5251 3083.2558 3084.7107 3091.3090 3097.2594 3559.2999 3566.9362 3717.7685 4.2241 6.7532 3.3665 3.4674 3.5170 1.8915 4.4186 3.5894 3.7998 2.8781 2.4479 3.5358 6.4782 2.2701 1.8632 1.1914 3.0416 2.4181 1.2063 2.8636 2.7601 2.5378 1.9514 3.5305 2.6772 2.9202 2.4067 2.7701 1.2172 1.0515 3.6864 3.0267 1.1985 5.0670 4.5789 11.7794 11.2824 1.0918 1.5902 1.2856 2.1259 4.6277 2.1172 2.0837 2.2104 3.0328 1.3686 1.8135 1.6130 2.7486 1.8775 5.3526 3.4561 2.0245 1.7130 2.4766 2.1564 2.0420 2.8296 1.9268 1.7615 1.8273 2.2613 1.3042 2.1939 1.2756 1.3389 1.5328 1.1570 1.1561 2.4473 1.2589 1.4752 1.3476 1.6363 1.4087 1.4710 1.2213 1.2224 1.2565 1.0772 1.0773 1.1013 1.0691 1.0679 1.0558 1.0674 1.0650 1.0448 1.0713 1.0823 1.1093 1.5826 1.2177 9.3291 7.3188 1.0605 1.0587 1.0576 1.0379 1.0359 1.0367 1.0665 1.0973 1.0582 1.0737 1.0824 1.1037 1.0978 1.1007 1.0993 1.0991 1.1050 1.1069 1.0975 1.0996 1.1017 1.0445 1.0770 1.1058 0.0002 0.0003 0.0007 0.0024 0.0034 0.0021 0.0104 0.0098 0.0159 0.0186 0.0229 0.0461 0.0882 0.0457 0.0405 0.0330 0.0905 0.0746 0.0403 0.1055 0.1238 0.1289 0.1177 0.2321 0.2406 0.2980 0.2849 0.3831 0.1703 0.1620 0.6045 0.5378 0.2241 1.1404 1.1869 3.3668 3.3015 0.3408 0.5610 0.4618 0.8187 1.9601 0.9783 0.9749 1.0479 1.4431 0.6683 0.8978 0.8803 1.6059 1.0997 3.1996 2.1888 1.3322 1.1676 1.7035 1.4845 1.4550 2.1135 1.4874 1.4049 1.4948 1.9197 1.1321 1.9380 1.1512 1.2514 1.4783 1.1255 1.1341 2.4366 1.2902 1.5576 1.4579 1.7742 1.5407 1.6269 1.3883 1.3932 1.4351 1.3433 1.3629 1.3958 1.3586 1.3604 1.3471 1.3683 1.3706 1.3462 1.3865 1.4097 1.4468 2.0942 1.8082 15.2896 12.2294 5.4766 5.4735 5.5060 5.4039 5.4288 5.4364 5.6280 5.8244 5.6361 5.7611 5.8168 6.0218 6.0822 6.1097 6.1106 6.1243 6.1824 6.1998 6.1527 6.1910 6.2268 7.7961 8.0737 9.0050 2.3670 1.0202 1.6404 1.6760 3.7954 1.7588 0.1984 5.2190 2.2361 1.1429 0.3298 2.3624 3.2287 1.6358 1.2836 0.8188 7.4104 5.9445 1.1525 7.2428 8.7163 3.9338 0.8263 15.7288 1.6632 2.1749 0.3996 23.6812 289.5750 14.3811 1.3775 0.5728 116.7894 2.5585 4.9491 18.9288 29.8610 14.0888 1.4479 5.0347 12.0631 19.9582 1.7471 18.0058 1.3007 17.0204 8.8371 4.8638 13.6374 140.6445 74.7837 175.9567 5.8290 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