Gaussian 09 GINC-KIMIK2019 CBGUSER 000264961 EM64L-G09RevD.01 5-Mar-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 198.15589999999992 0 1 AuxInfo=1/0/N:14,13,10,11,15,16,12,8,7,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:39ONCC3C3C3CC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s5;s4;s6;s3;s3;s8s9;s6;s9;s2;s2;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25004.inp" -scrdir="/scratch/" chk=000264961.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 000264961 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 3 30 7 15 16 4 10 11 5 8 6 7 9 13 17 18 12 19 12 14 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 1.4515 0.9734 1.507 1.4955 1.4922 1.5276 1.5373 1.5331 1.4095 1.405 1.4187 1.5133 1.4088 1.4964 1.1162 1.1163 1.3905 1.0902 1.4018 1.4968 1.0938 1.0955 1.0984 1.0926 1.0954 1.1047 1.0879 1.1 1.0936 1.104 1.0994 1.0995 1.0971 1.1014 1.0995 1.1014 1.0992 1.1063 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 7 7 15 1 1 1 4 4 10 3 3 5 4 4 6 5 5 9 2 2 2 5 5 17 4 4 12 6 6 12 3 3 3 20 20 21 3 3 3 23 23 24 8 8 9 6 6 6 27 27 28 9 9 9 31 31 32 2 2 2 34 34 35 2 2 2 37 37 38 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 30 15 16 16 4 10 11 10 11 11 5 8 8 6 7 7 9 13 13 5 17 18 17 18 18 12 19 19 12 14 14 20 21 22 21 22 22 23 24 25 24 25 25 9 26 26 27 28 29 28 29 29 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 111.0602 109.2427 111.3223 110.2494 105.9029 106.1213 108.8371 113.9378 111.0614 110.6365 124.2655 116.8855 118.8373 119.8131 121.844 118.3402 120.163 119.8594 119.9763 112.132 111.9129 107.0448 111.5266 108.6203 105.2078 121.3274 120.2769 118.3952 119.334 121.8531 118.8116 111.6785 112.2223 110.3747 107.1296 107.4861 107.7288 112.205 111.1006 110.9381 107.8836 107.4655 107.0183 120.3338 119.6846 119.9795 111.5555 113.7793 110.2161 107.0822 105.7754 108.0434 111.1498 111.178 112.5831 107.5518 107.089 107.0241 109.0348 115.0483 108.8204 108.2867 107.0315 108.3297 109.9513 114.551 108.1201 108.7261 107.3754 107.8635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 1 1 10 10 11 11 1 1 1 4 4 4 11 11 11 1 1 1 4 4 4 10 10 10 3 3 8 8 3 3 5 5 4 4 7 7 4 4 4 6 6 6 5 5 13 13 5 5 5 9 9 9 4 4 19 19 6 6 14 14 6 6 6 12 12 12 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 3 3 3 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 4 10 11 5 17 18 5 17 18 34 35 36 34 35 36 37 38 39 37 38 39 5 8 5 8 5 8 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 7 6 7 12 19 12 19 9 13 9 13 2 17 18 2 17 18 12 14 12 14 27 28 29 27 28 29 9 26 9 26 8 26 8 26 31 32 33 31 32 33 -172.4347 -51.001 68.0922 176.4938 50.2963 -64.4793 54.5033 -71.6942 173.5302 59.7594 -62.0849 176.1781 -177.6062 60.5495 -61.1874 173.5237 50.7506 -69.5356 52.1183 -70.6548 169.0589 -38.114 143.1489 -154.3694 26.8935 79.8865 -98.8505 60.7715 -178.9115 -58.7374 176.8995 -62.7835 57.3906 -57.1326 63.1844 -176.6414 -58.9206 -179.7867 61.2965 -175.1275 64.0064 -54.9104 57.3097 -63.5564 177.5268 176.3002 -3.0961 -4.9856 175.618 -179.0437 1.211 2.1477 -177.5975 4.6724 -175.7315 -175.9102 3.686 -119.1474 7.2595 122.7567 61.4476 -172.1454 -56.6482 -1.4199 178.1601 178.9844 -1.4356 42.909 164.1869 -74.2827 -137.4941 -16.2162 105.3142 1.1001 -179.4248 -179.15 0.3251 -1.459 179.0675 178.9482 -0.5254 -58.2815 61.4973 -178.4239 121.3006 -118.9206 1.1582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 234 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9565 LenP2D= 31450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.38D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00302 0.00353 0.00420 0.00456 0.00508 0.00811 0.00859 0.00975 0.01089 0.01385 0.01511 0.01732 0.01878 0.02018 0.02105 0.02144 0.02181 0.02356 0.02975 0.05111 0.05250 0.05487 0.05559 0.05679 0.05740 0.06597 0.06803 0.06919 0.07052 0.07100 0.07167 0.07232 0.07284 0.07358 0.07413 0.07776 0.09950 0.13878 0.14689 0.15487 0.15852 0.15994 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16018 0.16038 0.16064 0.16158 0.16261 0.16510 0.17626 0.17773 0.18359 0.20891 0.22537 0.23070 0.24663 0.24947 0.25017 0.26448 0.27943 0.29114 0.29172 0.30243 0.31398 0.31912 0.32025 0.32659 0.32732 0.32948 0.33006 0.33175 0.33257 0.33335 0.33541 0.33571 0.33620 0.33711 0.33725 0.33769 0.33780 0.33890 0.33929 0.34012 0.34159 0.34278 0.34381 0.34401 0.34523 0.34990 0.35116 0.36472 0.37479 0.41910 0.43257 0.44780 0.45244 0.46284 0.48408 0.52208 0.83576 RFO step: Lambda=-1.99601752D-07. 1 2 3 0.00148690 0.00000194 0.00000000 0.00000169 0.00000008 0.00000008 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 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 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 2.83147 1.87581 2.82399 2.78381 2.78246 2.92804 2.92718 2.93395 2.71247 2.67807 2.71442 2.89519 2.69657 2.87514 2.09236 2.09653 2.65656 2.06539 2.66893 2.87498 2.09330 2.08639 2.08426 2.09344 2.08825 2.07909 2.07255 2.08991 2.08196 2.08590 2.08980 2.09221 2.08569 2.08947 2.11904 2.08921 2.08994 2.11961 2.08557 1.87825 1.95015 1.99360 1.95878 1.85381 1.85973 1.91441 1.97757 1.95483 1.90005 2.16653 2.05358 2.06305 2.08971 2.14243 2.05078 2.10381 2.10026 2.07903 1.97496 1.95711 1.85710 1.92943 1.89729 1.84050 2.12358 2.09682 2.06278 2.07102 2.13311 2.07902 1.90240 1.96677 1.93474 1.86291 1.88962 1.90458 1.92769 1.92776 1.94239 1.88487 1.89099 1.88853 2.11038 2.08730 2.08513 1.93877 1.95008 1.93623 1.88120 1.84334 1.91040 1.95527 1.95255 1.92936 1.86673 1.88123 1.87489 1.91790 1.98205 1.91543 1.88047 1.88613 1.87905 1.91237 1.98141 1.91571 1.87625 1.88776 1.88779 -3.03617 -0.92283 1.13117 -2.88926 1.19689 -0.80690 1.14674 -1.05029 -3.05408 0.99808 -1.10944 3.06983 -3.01965 1.15602 -0.94789 -2.97775 1.20772 -0.90718 1.06261 -1.03510 3.13318 -0.77745 2.37211 -2.81321 0.33635 1.31226 -1.82137 0.97904 3.04373 -1.09915 3.01131 -1.20719 0.93312 -1.08443 0.98026 3.12057 -1.11582 3.08339 0.98531 3.11352 1.02955 -1.06853 0.91287 -1.17111 3.01400 3.05929 -0.05690 -0.09030 3.07668 -3.13163 0.00439 0.01745 -3.12972 0.10071 -3.02730 -3.06496 0.09021 -2.16111 0.05064 2.06298 1.00534 -3.06609 -1.05375 -0.03570 3.11481 3.09248 -0.04020 0.76258 2.86400 -1.28216 -2.36562 -0.26421 1.87282 0.04802 -3.12319 -3.08810 0.02387 -0.03839 3.13278 3.09456 -0.01745 -0.96202 1.13403 -3.06051 2.18853 -1.99861 0.09004 -0.00003 0.00002 0.00007 0.00000 -0.00002 0.00006 0.00003 -0.00001 0.00006 0.00000 0.00002 0.00008 -0.00006 -0.00003 -0.00004 -0.00003 -0.00005 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00007 -0.00006 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00009 -0.00007 -0.00002 -0.00003 0.00006 -0.00003 0.00002 -0.00001 -0.00001 0.00007 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00013 -0.00007 -0.00010 0.00000 -0.00008 -0.00007 -0.00002 -0.00003 0.00000 0.00004 -0.00007 -0.00008 0.00001 0.00003 -0.00004 0.00000 -0.00004 -0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00005 0.00001 -0.00006 0.00019 0.00024 0.00010 0.00000 -0.00014 0.00001 0.00010 0.00009 -0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00004 0.00002 0.00005 -0.00007 0.00003 0.00012 0.00009 -0.00006 -0.00017 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00008 0.00003 0.00009 -0.00003 -0.00002 0.00000 -0.00003 0.00009 -0.00005 0.00001 -0.00004 -0.00001 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0.00036 0.00038 -0.00106 -0.00112 -0.00106 -0.00124 -0.00130 -0.00124 -0.00018 -0.00089 -0.00018 -0.00088 -0.00017 -0.00087 -0.00035 -0.00016 -0.00021 -0.00032 -0.00012 -0.00017 -0.00035 -0.00016 -0.00021 0.00089 0.00106 0.00099 0.00088 0.00105 0.00097 0.00085 0.00102 0.00095 -0.00083 0.00014 -0.00012 0.00084 0.00047 0.00049 -0.00019 -0.00017 0.00046 0.00083 -0.00046 -0.00008 -0.00017 -0.00005 -0.00023 0.00077 0.00089 0.00071 -0.00048 -0.00029 -0.00085 -0.00067 0.00216 0.00203 0.00236 0.00253 0.00241 0.00274 0.00017 0.00020 0.00015 0.00018 0.00016 0.00014 -0.00001 -0.00004 0.00183 0.00197 0.00182 0.00202 0.00216 0.00200 -0.00010 0.00002 -0.00012 -0.00012 -0.00017 0.00005 0.00005 -0.00017 -0.00002 -0.00005 0.00005 0.00023 -0.00011 -0.00016 -0.00004 -0.00002 -0.00014 -0.00002 -0.00007 -0.00011 -0.00006 -0.00005 -0.00005 0.00000 -0.00004 -0.00006 -0.00002 0.00009 -0.00005 -0.00003 -0.00011 0.00001 0.00001 0.00002 -0.00007 -0.00002 0.00003 -0.00006 -0.00005 0.00010 0.00015 0.00065 -0.00006 0.00002 -0.00018 0.00003 0.00015 0.00003 -0.00006 0.00013 -0.00012 -0.00001 -0.00007 0.00008 -0.00003 0.00002 -0.00009 0.00006 0.00034 0.00010 0.00003 -0.00018 -0.00025 -0.00007 0.00004 0.00000 -0.00004 0.00000 0.00011 -0.00011 0.00013 0.00017 -0.00020 0.00006 -0.00009 -0.00007 -0.00006 -0.00010 0.00036 -0.00012 -0.00002 -0.00008 0.00001 -0.00001 0.00000 -0.00018 0.00020 0.00001 -0.00015 -0.00008 0.00018 0.00019 -0.00017 -0.00001 0.00011 -0.00008 -0.00006 -0.00005 0.00009 0.00007 -0.00011 -0.00006 0.00005 0.00003 0.00011 -0.00010 -0.00002 0.00002 -0.00004 -0.00372 -0.00363 -0.00379 -0.00136 -0.00147 -0.00145 -0.00198 -0.00209 -0.00208 -0.00035 -0.00024 -0.00041 0.00063 0.00075 0.00058 -0.00018 -0.00025 -0.00020 -0.00091 -0.00099 -0.00094 -0.00072 -0.00106 -0.00060 -0.00094 -0.00065 -0.00100 0.00015 0.00041 0.00030 0.00014 0.00041 0.00029 0.00025 0.00051 0.00040 0.00148 0.00172 0.00165 0.00141 0.00166 0.00159 0.00124 0.00149 0.00142 -0.00040 0.00052 -0.00006 0.00087 0.00014 0.00035 -0.00019 0.00003 0.00040 0.00098 -0.00047 0.00010 0.00004 0.00029 -0.00004 0.00094 0.00120 0.00087 -0.00049 -0.00023 -0.00106 -0.00081 0.00280 0.00262 0.00300 0.00337 0.00319 0.00357 0.00010 0.00018 -0.00011 -0.00003 0.00024 0.00016 0.00000 -0.00008 0.00292 0.00309 0.00290 0.00318 0.00335 0.00315 2.83137 1.87583 2.82387 2.78369 2.78229 2.92809 2.92724 2.93378 2.71245 2.67802 2.71446 2.89542 2.69645 2.87498 2.09233 2.09651 2.65642 2.06537 2.66885 2.87487 2.09324 2.08635 2.08421 2.09344 2.08822 2.07902 2.07253 2.09000 2.08191 2.08587 2.08969 2.09222 2.08570 2.08948 2.11897 2.08919 2.08997 2.11955 2.08552 1.87834 1.95030 1.99425 1.95872 1.85383 1.85955 1.91444 1.97772 1.95486 1.89998 2.16666 2.05346 2.06304 2.08964 2.14251 2.05074 2.10383 2.10018 2.07909 1.97530 1.95721 1.85713 1.92925 1.89704 1.84042 2.12361 2.09682 2.06274 2.07101 2.13322 2.07891 1.90253 1.96693 1.93454 1.86297 1.88953 1.90451 1.92763 1.92766 1.94275 1.88475 1.89097 1.88844 2.11039 2.08729 2.08513 1.93858 1.95028 1.93625 1.88105 1.84326 1.91058 1.95546 1.95238 1.92935 1.86684 1.88115 1.87483 1.91785 1.98214 1.91550 1.88036 1.88608 1.87910 1.91240 1.98152 1.91561 1.87623 1.88778 1.88774 -3.03988 -0.92646 1.12738 -2.89062 1.19542 -0.80835 1.14476 -1.05238 -3.05616 0.99773 -1.10967 3.06943 -3.01901 1.15677 -0.94732 -2.97792 1.20747 -0.90738 1.06170 -1.03609 3.13224 -0.77817 2.37104 -2.81380 0.33541 1.31160 -1.82237 0.97918 3.04414 -1.09885 3.01145 -1.20678 0.93342 -1.08418 0.98077 3.12097 -1.11435 3.08511 0.98696 3.11493 1.03121 -1.06694 0.91411 -1.16962 3.01542 3.05889 -0.05639 -0.09036 3.07755 -3.13149 0.00474 0.01726 -3.12969 0.10111 -3.02633 -3.06543 0.09031 -2.16108 0.05093 2.06295 1.00628 -3.06490 -1.05288 -0.03619 3.11458 3.09142 -0.04100 0.76539 2.86662 -1.27915 -2.36225 -0.26102 1.87639 0.04812 -3.12301 -3.08821 0.02384 -0.03815 3.13295 3.09456 -0.01753 -0.95909 1.13712 -3.05761 2.19171 -1.99526 0.09320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000022 0.006442 0.001487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.101487e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 3 30 7 15 16 4 10 11 5 8 6 7 9 13 17 18 12 19 12 14 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 1.4983 0.9926 1.4944 1.4731 1.4724 1.5495 1.549 1.5526 1.4354 1.4172 1.4364 1.5321 1.427 1.5215 1.1072 1.1094 1.4058 1.093 1.4123 1.5214 1.1077 1.1041 1.1029 1.1078 1.1051 1.1002 1.0967 1.1059 1.1017 1.1038 1.1059 1.1071 1.1037 1.1057 1.1213 1.1056 1.1059 1.1217 1.1036 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 7 7 15 1 1 1 4 4 10 3 3 5 4 4 6 5 5 9 2 2 2 5 5 17 4 4 12 6 6 12 3 3 3 20 20 21 3 3 3 23 23 24 8 8 9 6 6 6 27 27 28 9 9 9 31 31 32 2 2 2 34 34 35 2 2 2 37 37 38 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 30 15 16 16 4 10 11 10 11 11 5 8 8 6 7 7 9 13 13 5 17 18 17 18 18 12 19 19 12 14 14 20 21 22 21 22 22 23 24 25 24 25 25 9 26 26 27 28 29 28 29 29 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 107.6156 111.7353 114.225 112.2298 106.2154 106.5548 109.6878 113.3067 112.0033 108.8646 124.1331 117.6616 118.2038 119.7318 122.7521 117.5008 120.5395 120.3363 119.1198 113.1569 112.1342 106.404 110.5481 108.7068 105.4526 121.6719 120.139 118.1884 118.6605 122.2185 119.1191 108.9996 112.6874 110.8524 106.7369 108.2671 109.1243 110.4483 110.4523 111.2905 107.9952 108.346 108.2046 120.9159 119.5932 119.4693 111.0832 111.7313 110.9381 107.7849 105.6153 109.4576 112.0286 111.8726 110.5444 106.9557 107.7865 107.4232 109.8879 113.5631 109.7461 107.7428 108.0673 107.6616 109.5708 113.5264 109.7622 107.5011 108.1607 108.1621 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 1 1 10 10 11 11 1 1 1 4 4 4 11 11 11 1 1 1 4 4 4 10 10 10 3 3 8 8 3 3 5 5 4 4 7 7 4 4 4 6 6 6 5 5 13 13 5 5 5 9 9 9 4 4 19 19 6 6 14 14 6 6 6 12 12 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 4 10 11 5 17 18 5 17 18 34 35 36 34 35 36 37 38 39 37 38 39 5 8 5 8 5 8 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 7 6 7 12 19 12 19 9 13 9 13 2 17 18 2 17 18 12 14 12 14 27 28 29 27 28 29 9 26 9 26 8 26 8 26 31 32 33 31 32 -173.9595 -52.8744 64.8111 -165.5426 68.577 -46.2317 65.7032 -60.1772 -174.986 57.1857 -63.5662 175.8884 -173.0129 66.2352 -54.3103 -170.6123 69.1974 -51.9778 60.8832 -59.307 179.5178 -44.5445 135.9118 -161.1848 19.2715 75.1868 -104.3569 56.0948 174.3927 -62.9765 172.5353 -69.1668 53.464 -62.1332 56.1647 178.7955 -63.932 176.6651 56.4543 178.3917 58.9888 -61.222 52.3033 -67.0995 172.6896 175.2846 -3.2604 -5.174 176.281 -179.429 0.2516 0.9996 -179.3198 5.7704 -173.4517 -175.6092 5.1687 -123.8228 2.9013 118.2003 57.6017 -175.6743 -60.3753 -2.0456 178.4655 177.1859 -2.303 43.6927 164.0951 -73.4623 -135.5403 -15.138 107.3047 2.7515 -178.9457 -176.9351 1.3677 -2.1998 179.4953 177.3052 -0.9997 -55.1196 64.9749 -175.3543 125.3938 -114.5117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:14,13,10,11,15,16,12,8,7,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:39ONCC3C3C3CC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s5;s4;s6;s3;s3;s8s9;s6;s9;s2;s2;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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0.73175 0.70761 0.92824 0.94429 0.80678 0.21235 0.21914 0.10228 0.50316 0.20038 0.51249 0.27420 0.52173 0.26070 0.51586 0.27549 0.51560 0.27254 0.50997 0.23699 0.51687 0.27332 0.51314 0.26259 0.51396 0.25296 0.52188 0.24451 0.51253 0.26716 0.51854 0.25022 0.50339 0.22443 0.49594 0.16721 0.51165 0.25623 0.51169 0.25764 0.51579 0.25174 0.51533 0.25677 0.51648 0.28950 0.51537 0.25883 0.51613 0.26897 0.52076 0.28716 0.51263 0.23648 -2.0304 0.2711 0.8903 2.2335 -86.6519 -94.9756 -100.7687 1.3571 -0.3496 1.4778 7.4802 -0.8436 -6.6366 1.3571 -0.3496 1.4778 -30.8288 22.0109 -10.6814 -2.0998 18.1256 -13.3009 2.7018 -1.0863 3.3396 -0.4280 -2239.8752 -2151.6699 -505.5061 -5.0981 105.2919 -12.7554 40.1361 57.5973 24.5828 -783.1275 -485.3533 -444.2500 12.2970 26.7948 -19.8461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:14,13,10,11,15,16,12,8,7,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:39ONCC3C3C3CC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s5;s4;s6;s3;s3;s8s9;s6;s9;s2;s2;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.229491 0.000000 1.498349 4.272002 0.000000 2.437720 3.685118 1.549453 0.000000 2.955688 2.526094 2.637614 1.435375 0.000000 4.299015 3.062746 3.936071 2.483669 1.436407 0.000000 2.891884 1.494392 3.134516 2.605183 1.532070 2.538282 0.000000 3.624159 4.810026 2.539297 1.417175 2.447739 2.819770 3.878154 0.000000 5.073966 4.381214 4.422771 2.876106 2.486467 1.426962 3.862459 2.451756 0.000000 2.442758 5.806957 1.548999 2.588324 3.929710 5.034368 4.629759 2.860402 5.173753 0.000000 2.494591 4.174153 1.552577 2.571751 3.351503 4.668521 3.487517 3.510356 5.242315 2.522913 0.000000 4.785531 5.084055 3.855120 2.465100 2.834573 2.442152 4.363971 1.405791 1.412335 4.247274 4.740398 0.000000 5.277674 2.978432 5.197502 3.877779 2.566262 1.521456 2.915157 4.339455 2.542456 6.414046 5.814919 3.832162 0.000000 6.552156 5.411263 5.941734 4.396712 3.896099 2.581798 5.116740 3.832589 1.521375 6.623864 6.730401 2.529920 2.979239 0.000000 4.947438 1.473129 5.323012 4.965422 3.817346 4.331710 2.456376 6.182763 5.713771 6.865291 5.146756 6.489450 3.896797 6.642938 0.000000 4.635042 1.472415 4.290642 3.858647 3.086478 3.707422 2.491371 4.857821 4.758182 5.765307 3.720784 5.222729 3.946231 5.820183 2.445265 0.000000 2.150506 2.169338 2.630141 2.703216 2.182662 3.465488 1.107230 4.110363 4.665293 4.127913 2.830053 4.898174 4.009804 6.029604 2.817186 2.795362 0.000000 3.243107 2.097735 3.839964 3.295401 2.160645 2.812900 1.109438 4.489587 4.182284 5.227720 4.423067 4.845787 2.800545 5.288509 2.555009 3.405876 1.763918 0.000000 3.938549 5.744583 2.719048 2.181367 3.446310 3.911995 4.778023 1.092959 3.426025 2.435811 3.638529 2.149973 5.430804 4.678394 7.096997 5.659999 4.827728 5.413508 0.000000 2.634587 6.364605 2.178002 3.527249 4.761026 5.975545 5.198408 3.958318 6.231359 1.107725 2.762778 5.349952 7.283570 7.699031 7.269598 6.293701 4.495977 5.761559 3.516458 0.000000 3.432337 6.266037 2.222079 2.954440 4.374821 5.342858 5.245028 2.817770 5.258442 1.104071 2.768442 4.146428 6.805161 6.641666 7.437627 6.010204 4.837677 5.962975 2.088550 1.774944 0.000000 2.718432 6.224206 2.198220 2.804856 4.083538 5.014470 4.914915 2.840594 5.031413 1.102943 3.495703 4.086554 6.380051 6.399493 7.279942 6.390610 4.542175 5.325126 2.399159 1.791494 1.798154 0.000000 2.784907 5.019964 2.199882 3.531772 4.354352 5.716109 4.320505 4.421458 6.298719 2.705740 1.107799 5.726715 6.831571 7.798887 5.801194 4.562793 3.472830 5.164578 4.371546 2.483033 2.992806 3.743777 0.000000 3.456795 4.609283 2.197877 2.819522 3.701943 4.823888 4.117777 3.374473 5.162502 2.826816 1.105057 4.520036 6.058596 6.579906 5.727558 3.892018 3.675690 5.135070 3.371991 3.217879 2.625902 3.824215 1.790183 0.000000 2.734749 3.293778 2.204858 2.847925 3.135593 4.449236 2.870669 3.993126 5.259495 3.492412 1.100205 5.043423 5.371736 6.701419 4.160465 2.781566 2.206115 3.863257 4.368309 3.736596 3.819745 4.360723 1.790228 1.786407 0.000000 5.716436 6.135723 4.707640 3.450869 3.931038 3.438116 5.459968 2.168386 2.172924 4.825001 5.565827 1.096746 4.712547 2.718187 7.553284 6.191000 5.975955 5.926914 2.463816 5.928192 4.542386 4.582986 6.502424 5.210769 5.969437 0.000000 5.030088 2.939600 5.267504 4.141055 2.783275 2.179099 2.693934 4.827309 3.359540 6.522762 5.961896 4.530673 1.105931 3.893437 3.528548 4.204857 3.730716 2.173433 5.895908 7.291321 7.075842 6.439899 6.887324 6.393061 5.467271 5.467731 0.000000 6.181921 4.051865 6.059750 4.646320 3.474628 2.184007 3.992521 4.841496 2.650020 7.150238 6.770500 4.047658 1.101724 2.496159 4.896579 4.953126 5.074307 3.789654 5.903230 8.078130 7.487878 7.002822 7.805063 6.942629 6.399714 4.741243 1.783593 0.000000 5.703440 2.522183 5.555650 4.326065 2.974753 2.175667 3.020004 4.880015 3.192986 6.887184 5.888295 4.432038 1.103812 3.570516 3.375579 3.341048 4.108785 3.094437 5.962482 7.715550 7.218348 7.010915 6.908968 6.071701 5.288606 5.307100 1.760305 1.800662 0.000000 0.992636 4.984625 2.032385 3.299630 3.923508 5.284983 3.740946 4.387621 6.026509 2.534180 2.691755 5.636918 6.252637 7.514005 5.561030 5.281235 2.840210 4.072096 4.515047 2.285816 3.550523 2.906099 2.566099 3.704813 3.044362 6.510714 5.967184 7.168138 6.641396 0.000000 7.103213 5.269527 6.479233 4.940889 4.250219 2.892464 5.286460 4.530079 2.190801 7.311572 7.067251 3.304670 2.914983 1.105873 6.444252 5.589494 6.270483 5.502617 5.419032 8.367387 7.301216 7.212226 8.166094 6.869691 6.898574 3.538136 3.948023 2.372222 3.188202 8.074754 0.000000 6.832255 5.787370 6.433276 4.914976 4.303574 2.953755 5.400510 4.458545 2.189836 7.106949 7.368333 3.240390 3.012339 1.107149 6.878669 6.428221 6.345699 5.343828 5.312170 8.155635 7.252093 6.750710 8.408218 7.347836 7.317187 3.441776 3.716482 2.259818 3.788789 7.802160 1.778444 0.000000 7.133831 6.342623 6.373523 4.874922 4.655422 3.484089 5.998727 4.010464 2.170544 6.840509 7.170083 2.605680 4.067269 1.103698 7.637049 6.604931 6.832938 6.244724 4.653097 7.943172 6.711560 6.573936 8.215524 6.893173 7.274455 2.324879 4.973270 3.589017 4.620335 8.055764 1.785159 1.782051 0.000000 5.152538 2.121526 5.725032 5.276398 4.024898 4.372512 2.686359 6.469328 5.788086 7.226236 5.812256 6.682439 3.688802 6.613638 1.105698 3.397412 3.170066 2.303307 7.429069 7.650794 7.891960 7.490916 6.467693 6.467088 4.916398 7.746723 3.050286 4.593533 3.341485 5.802268 6.465140 6.669365 7.663537 0.000000 4.713248 2.179046 5.235221 5.209343 4.278964 5.068940 2.799596 6.534599 6.444171 6.742115 4.907172 7.050923 4.843622 7.510297 1.121347 2.815628 2.707014 2.953278 7.345888 6.979261 7.371206 7.237490 5.368977 5.608350 3.889675 8.131780 4.411905 5.882862 4.418417 5.149338 7.393410 7.769277 8.466706 1.798798 0.000000 5.975150 2.119635 6.219619 5.793034 4.622082 4.951239 3.413412 6.923730 6.263826 7.768559 5.888106 7.116700 4.353780 7.043037 1.105562 2.657705 3.826802 3.574470 7.852550 8.192746 8.253216 8.233657 6.553132 6.341766 4.851806 8.138479 4.127192 5.257414 3.592974 6.578505 6.675492 7.321665 8.034965 1.789711 1.797758 0.000000 5.735616 2.117090 5.375017 4.861167 4.008836 4.354698 3.431836 5.740400 5.338959 6.825794 4.732934 5.931360 4.325170 6.190682 2.706184 1.105949 3.831698 4.207945 6.559858 7.363808 7.002538 7.456276 5.539928 4.784483 3.790440 6.836422 4.657611 5.227478 3.484175 6.372500 5.766249 6.815552 6.980699 3.675914 3.201012 2.444087 0.000000 4.438843 2.178210 4.158022 4.141597 3.646650 4.550566 2.887404 5.249726 5.589977 5.592700 3.275131 5.858910 4.920531 6.771263 2.761034 1.121651 2.745783 3.826391 5.908877 5.939557 5.861111 6.347563 3.911663 3.547970 2.221495 6.827155 5.053750 5.967229 4.400275 4.899715 6.622019 7.386564 7.509608 3.799652 2.667638 3.036673 1.796473 0.000000 4.522361 2.117761 3.850501 3.238299 2.690520 3.238106 2.690300 4.020225 4.038420 5.211718 3.341643 4.346282 3.814644 5.139836 3.397750 1.103637 3.054005 3.713697 4.788310 5.863689 5.302954 5.833528 4.318925 3.263626 2.648832 5.250999 4.300494 4.743597 3.342777 5.223368 4.963554 5.876298 5.808183 4.223385 3.812800 3.673601 1.789413 1.802176 0.000000 0.5456140 0.5012153 0.3030255 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= 204 204 204 204 204 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9518 LenP2D= 31120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.73D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 204 204 204 204 204 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -675.924158503924 -676.051279014135 -0.127120510212 -676.292872613625 -0.241593599489 -676.298169822942 -0.005297209317 -676.304203867983 -0.006034045041 -676.304537476414 -0.000333608431 -676.304564191815 -0.000026715401 -676.304565372210 -0.000001180395 -676.304625919242 -0.000060547032 -676.304626351438 -0.000000432196 -676.304626281002 0.000000070436 -676.304626418734 -0.000000137732 -676.304626423979 -0.000000005245 -676.304626424153 -0.000000000173 -676.304626424187 -0.000000000035 -676.304626424184 0.000000000003 -676.304626424 16 6.734386793465e+02 -3.959080429997e+03 1.416584549091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.98804848e-01 1.06676813e-01 3.50257726e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 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 0.005076797 -0.011419272 -0.021990430 -0.013113330 -0.007599824 0.005235047 -0.006612763 0.002854002 0.003894098 -0.006664561 0.010352641 0.003232375 -0.003675860 -0.006910514 -0.004359432 -0.000020066 -0.000116753 -0.001089292 -0.000677088 -0.011227596 -0.005898804 -0.005743425 0.006460967 0.002473981 0.002082621 0.006941288 0.002072118 0.006606220 0.008030201 0.001339739 0.003839281 -0.005353055 0.008227512 0.001925630 0.002902488 0.002358059 0.006921395 -0.010458201 0.000352305 0.009655930 0.000387625 -0.000795896 0.017901479 0.004655116 -0.000616975 0.013960740 0.000913471 -0.004838806 0.009178567 0.000597580 0.003112835 -0.000544381 -0.000992312 0.003597288 -0.000727768 0.001689974 -0.000317372 -0.007878311 -0.004771556 0.001105369 -0.002083828 0.003488485 0.004122638 0.002387621 0.000869012 -0.003160328 -0.010003260 0.000155175 -0.001922469 0.001211817 0.004214464 0.005323722 -0.004813004 0.005602978 -0.002594164 0.002597154 0.004814495 0.001444651 -0.001547748 -0.002455511 -0.001825195 0.004146621 0.004526001 -0.000749664 -0.000265871 -0.002021799 -0.000880256 -0.015797013 0.000954591 -0.000235744 0.004055752 -0.003034257 0.001319954 0.003803439 -0.000790860 -0.003617939 -0.001676697 0.004203206 0.001509458 -0.000277341 0.000058379 -0.003093421 -0.011358522 0.001868810 0.001238237 0.000379530 -0.001753218 0.002162600 0.001064151 -0.003877956 0.000641325 -0.001362168 -0.005003706 0.001600455 -0.001951743 0.001245440 0.001622422 0.021990430 0.005577929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -676.318787487534 -676.318800132795 -0.000012645261 -676.318799952994 0.000000179801 -676.318800225110 -0.000000272116 -676.318800226231 -0.000000001121 -676.318800229167 -0.000000002936 -676.318800229171 -0.000000000004 -676.318800229174 -0.000000000003 -676.318800229 8 6.727360584081e+02 -3.921288354690e+03 1.398093798769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 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 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 -18.752429 -13.976695 -9.964426 -9.901960 -9.901428 -9.900875 -9.899206 -9.898736 -9.898440 -9.897598 -9.888679 -9.887342 -9.887004 -9.885067 -9.882249 -9.867563 -0.919701 -0.823390 -0.768692 -0.718702 -0.687464 -0.676586 -0.631668 -0.627075 -0.621321 -0.608455 -0.589821 -0.542879 -0.531436 -0.495151 -0.482917 -0.441426 -0.431437 -0.416634 -0.409769 -0.398897 -0.389312 -0.382963 -0.377766 -0.367646 -0.364299 -0.359305 -0.347426 -0.340790 -0.338310 -0.334899 -0.327775 -0.320618 -0.319879 -0.316374 -0.311060 -0.308943 -0.306378 -0.287110 -0.286542 -0.271415 -0.262239 -0.215452 -0.199257 -0.195583 -0.145756 -0.024766 -0.021228 0.047053 0.075531 0.087764 0.093326 0.100112 0.105403 0.112064 0.115693 0.119396 0.123678 0.124898 0.139334 0.141405 0.144152 0.148877 0.156864 0.158036 0.163884 0.168495 0.169680 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22.594398 22.609690 22.621791 22.636168 22.652764 22.662800 22.683228 22.696797 22.733429 22.759494 22.853777 31.546893 41.527059 29.118168 22.049884 15.961470 15.957755 15.954705 15.956707 15.957593 15.954640 15.955245 15.954721 15.955259 15.953637 15.954012 15.955319 15.955832 15.955171 2.481438 1.735934 1.499579 1.541331 1.511057 1.494916 1.403243 1.416712 1.394354 1.504923 1.444247 1.560926 1.476564 1.442805 1.532302 1.298373 1.115206 1.243170 1.117853 1.287866 1.052851 1.168235 1.179176 0.969070 1.126333 1.307294 1.111426 1.022425 1.112740 1.039386 1.253726 1.204018 1.267546 1.272234 1.207642 1.240469 1.211489 1.124147 1.723335 1.469793 1.850327 2.212658 1.255600 1.226556 1.706639 1.475398 1.459774 1.385533 1.102149 1.619231 1.318546 1.468109 1.140126 1.184226 1.140566 1.354262 1.193288 1.179081 1.132957 1.076367 1.066528 1.192726 1.092112 1.195095 1.179981 1.021421 1.074966 1.064702 1.112013 1.266547 1.279937 1.212240 1.260188 1.378502 1.412801 1.244833 1.345565 1.449473 1.355623 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80.072052 105.849002 6.727360584081D+02 PT3230.100S Mon Mar 5 19:10:03 2018 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 O N 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 -0.476748 -0.087751 0.095007 0.342944 0.226197 0.169214 -0.591800 -0.412565 0.359676 -0.761625 -0.723957 -0.534493 -0.830223 -0.860955 -0.635049 -0.640994 0.296465 0.213314 0.217574 0.208653 0.211864 0.253039 0.209809 0.224271 0.233078 0.233613 0.220309 0.231239 0.272179 0.336852 0.232123 0.230669 0.232474 0.227900 0.194021 0.225802 0.214905 0.192078 0.250892 0.00000 -9.90087 -9.89921 -9.89874 -9.89844 -9.89760 -9.88868 -9.88734 -9.88700 -9.88507 -9.88225 -9.86756 -0.91970 -0.82339 -0.76869 -0.71870 -0.68746 -0.67659 -0.63167 -0.62707 -0.62132 -0.60845 -0.58982 -0.54288 -0.53144 -0.49515 -0.48292 -0.44143 -0.43144 -0.41663 -0.40977 -0.39890 -0.38931 -0.38296 -0.37777 -0.36765 -0.36430 -0.35931 -0.34743 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192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -18.75243 -13.97669 -9.96443 -9.90196 -9.90143 -9.90087 -9.89921 -9.89874 -9.89844 -9.89760 -9.88868 -9.88734 -9.88700 -9.88507 -9.88225 -9.86756 -0.91970 -0.82339 -0.76869 -0.71870 -0.68746 -0.67659 -0.63167 -0.62707 -0.62132 -0.60845 -0.58982 -0.54288 -0.53144 -0.49515 -0.48292 -0.44143 -0.43144 -0.41663 -0.40977 -0.39890 -0.38931 -0.38296 -0.37777 -0.36765 -0.36430 -0.35931 -0.34743 -0.34079 -0.33831 -0.33490 -0.32778 -0.32062 -0.31988 -0.31637 -0.31106 -0.30894 -0.30638 -0.28711 -0.28654 -0.27142 -0.26224 -0.21545 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0.23790 0.51088 0.28758 0.50899 0.26714 0.51327 0.23518 0.51790 0.25592 0.51068 0.27566 0.51569 0.25529 0.50267 0.22713 0.49041 0.17885 0.50909 0.25862 0.50848 0.26123 0.51310 0.25827 0.51359 0.26248 0.50902 0.30310 0.51362 0.26691 0.51353 0.26761 0.51022 0.31498 0.51276 0.24113 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 O N 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 -0.467355 -0.088485 0.075086 0.340985 0.210250 0.160312 -0.562348 -0.413531 0.345752 -0.751712 -0.719794 -0.503815 -0.822452 -0.848974 -0.620488 -0.628060 0.272982 0.214317 0.232564 0.202528 0.209753 0.253462 0.201540 0.223867 0.251550 0.226188 0.213660 0.229023 0.270201 0.330732 0.232297 0.230291 0.228632 0.223934 0.187880 0.219470 0.218853 0.174802 0.246103 0.00000 -6.40541132e-01 2.85596111e-02 4.01538617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6281 0.0726 1.0206 1.9229 -86.5981 -93.4387 -101.9278 -0.4502 -1.4259 1.5545 7.3901 0.5495 -7.9396 -0.4502 -1.4259 1.5545 -29.3437 17.6649 -8.0910 3.7595 18.7782 -12.0227 4.8961 -2.4996 2.2433 -0.6240 -2303.1727 -2263.4402 -512.5981 36.4570 112.7707 22.0945 62.4774 63.6583 51.9374 -811.0371 -504.6473 -470.2538 17.8407 29.4035 -5.1272 0 -676.3188002 4.845E-9 2.042E-5 5.4943609,0.4085333,-5.9028943,-0.3347225,-1.0601351,1.1557416 C01 [X(C14H23N1O1)] -0.6405411 0.0285596 0.4015386 @ -0.000008444 0.000070311 0.000014331 -0.000020450 0.000013679 0.000029692 0.000019291 -0.000012607 -0.000023600 0.000031890 -0.000011890 0.000021851 0.000018242 0.000017731 0.000050554 0.000031058 0.000032461 0.000013010 -0.000009237 -0.000022654 -0.000062713 0.000019798 0.000008000 -0.000008866 -0.000018830 -0.000025768 -0.000033066 -0.000030208 0.000017068 0.000006427 0.000015200 -0.000031209 -0.000018265 -0.000021931 -0.000010373 -0.000033008 0.000031078 0.000044757 0.000020280 -0.000003943 -0.000010887 0.000024590 -0.000001178 -0.000030395 0.000026525 0.000042918 -0.000037203 -0.000002974 0.000037508 -0.000016756 -0.000013545 -0.000006433 0.000007319 0.000026095 0.000009893 -0.000006504 -0.000002252 -0.000001367 0.000015794 -0.000000778 -0.000019446 -0.000007216 -0.000016307 -0.000003155 -0.000027553 0.000014026 0.000000187 -0.000004271 0.000000049 -0.000004169 0.000001347 -0.000014729 -0.000024457 0.000036542 0.000017873 -0.000003520 -0.000005588 0.000003453 -0.000004265 0.000006920 -0.000018646 -0.000006881 -0.000006767 0.000001803 -0.000026423 0.000003774 -0.000017960 -0.000023398 -0.000033977 0.000005927 -0.000005733 0.000018956 -0.000016317 -0.000018428 0.000013243 0.000000729 0.000000201 -0.000004813 0.000005860 0.000002151 0.000004804 0.000004684 0.000011722 0.000007387 -0.000000082 -0.000006277 0.000015578 -0.000005024 -0.000004174 -0.000004491 0.000011870 0.000001412 -0.000000084 0.000003642 -0.000000204 -0.000024665 -0.000015141 198.15589999999992 AuxInfo=1/0/N:14,13,10,11,15,16,12,8,7,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:39ONCC3C3C3CC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s5;s4;s6;s3;s3;s8s9;s6;s9;s2;s2;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000264961 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:14,13,10,11,15,16,12,8,7,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:39ONCC3C3C3CC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s5;s4;s6;s3;s3;s8s9;s6;s9;s2;s2;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25738.inp" -scrdir="/scratch/" chk=000264961-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 000264961 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000208 0.000067 0.139980 0.027781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.335942e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1174.1397109165 206 476 206 61 61 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 39 39 39 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 0 198.15589999999992 AuxInfo=1/0/N:14,13,10,11,15,16,12,8,7,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:39ONCC3C3C3CC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s5;s4;s6;s3;s3;s8s9;s6;s9;s2;s2;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.229491 0.000000 1.498349 4.272002 0.000000 2.437720 3.685118 1.549453 0.000000 2.955688 2.526093 2.637613 1.435375 0.000000 4.299015 3.062746 3.936070 2.483669 1.436407 0.000000 2.891884 1.494392 3.134516 2.605184 1.532069 2.538282 0.000000 3.624160 4.810026 2.539298 1.417176 2.447739 2.819770 3.878154 0.000000 5.073966 4.381213 4.422771 2.876106 2.486467 1.426962 3.862459 2.451755 0.000000 2.442758 5.806957 1.548999 2.588323 3.929710 5.034368 4.629759 2.860403 5.173753 0.000000 2.494591 4.174153 1.552577 2.571751 3.351503 4.668521 3.487517 3.510356 5.242315 2.522913 0.000000 4.785531 5.084054 3.855120 2.465100 2.834573 2.442151 4.363971 1.405791 1.412334 4.247275 4.740398 0.000000 5.277674 2.978431 5.197502 3.877779 2.566262 1.521456 2.915156 4.339455 2.542456 6.414045 5.814919 3.832161 0.000000 6.552157 5.411263 5.941735 4.396712 3.896099 2.581798 5.116740 3.832589 1.521376 6.623864 6.730402 2.529920 2.979238 0.000000 4.947438 1.473129 5.323012 4.965422 3.817346 4.331710 2.456376 6.182764 5.713771 6.865291 5.146755 6.489450 3.896797 6.642938 0.000000 4.635043 1.472415 4.290643 3.858647 3.086478 3.707421 2.491371 4.857822 4.758182 5.765308 3.720784 5.222729 3.946231 5.820183 2.445264 0.000000 2.150505 2.169338 2.630140 2.703215 2.182662 3.465487 1.107230 4.110363 4.665292 4.127912 2.830053 4.898173 4.009803 6.029604 2.817186 2.795362 0.000000 3.243107 2.097735 3.839964 3.295401 2.160645 2.812900 1.109438 4.489587 4.182284 5.227720 4.423067 4.845787 2.800545 5.288508 2.555009 3.405876 1.763918 0.000000 3.938549 5.744582 2.719047 2.181366 3.446310 3.911994 4.778023 1.092958 3.426025 2.435812 3.638530 2.149973 5.430803 4.678393 7.096997 5.659999 4.827727 5.413508 0.000000 2.634586 6.364605 2.178001 3.527248 4.761025 5.975544 5.198408 3.958318 6.231358 1.107724 2.762778 5.349952 7.283569 7.699031 7.269598 6.293701 4.495977 5.761559 3.516457 0.000000 3.432338 6.266037 2.222079 2.954440 4.374821 5.342857 5.245028 2.817770 5.258441 1.104072 2.768442 4.146428 6.805161 6.641666 7.437627 6.010204 4.837677 5.962975 2.088550 1.774944 0.000000 2.718432 6.224206 2.198220 2.804856 4.083537 5.014469 4.914914 2.840595 5.031412 1.102943 3.495703 4.086555 6.380050 6.399494 7.279942 6.390611 4.542174 5.325126 2.399159 1.791493 1.798155 0.000000 2.784907 5.019964 2.199883 3.531772 4.354352 5.716109 4.320506 4.421459 6.298719 2.705741 1.107799 5.726715 6.831571 7.798888 5.801194 4.562794 3.472830 5.164579 4.371547 2.483033 2.992807 3.743777 0.000000 3.456794 4.609284 2.197877 2.819522 3.701943 4.823888 4.117778 3.374473 5.162501 2.826816 1.105056 4.520036 6.058596 6.579907 5.727558 3.892019 3.675690 5.135070 3.371992 3.217879 2.625902 3.824215 1.790183 0.000000 2.734749 3.293778 2.204858 2.847924 3.135592 4.449235 2.870669 3.993126 5.259494 3.492412 1.100205 5.043423 5.371736 6.701419 4.160466 2.781567 2.206114 3.863257 4.368309 3.736595 3.819745 4.360722 1.790228 1.786407 0.000000 5.716436 6.135722 4.707640 3.450869 3.931037 3.438116 5.459968 2.168386 2.172924 4.825002 5.565827 1.096746 4.712546 2.718187 7.553284 6.191000 5.975955 5.926913 2.463816 5.928192 4.542386 4.582987 6.502424 5.210768 5.969436 0.000000 5.030089 2.939600 5.267504 4.141055 2.783276 2.179099 2.693933 4.827309 3.359541 6.522762 5.961896 4.530673 1.105931 3.893437 3.528548 4.204856 3.730715 2.173432 5.895908 7.291320 7.075842 6.439899 6.887325 6.393061 5.467271 5.467731 0.000000 6.181921 4.051865 6.059749 4.646320 3.474628 2.184007 3.992520 4.841496 2.650020 7.150237 6.770500 4.047657 1.101724 2.496159 4.896579 4.953125 5.074307 3.789653 5.903229 8.078129 7.487877 7.002821 7.805063 6.942628 6.399714 4.741243 1.783593 0.000000 5.703440 2.522182 5.555650 4.326066 2.974754 2.175667 3.020004 4.880015 3.192986 6.887184 5.888295 4.432038 1.103813 3.570516 3.375579 3.341047 4.108785 3.094437 5.962482 7.715550 7.218348 7.010915 6.908968 6.071701 5.288605 5.307100 1.760306 1.800663 0.000000 0.992636 4.984625 2.032385 3.299630 3.923508 5.284983 3.740946 4.387622 6.026509 2.534180 2.691756 5.636918 6.252637 7.514006 5.561030 5.281236 2.840210 4.072096 4.515048 2.285816 3.550524 2.906100 2.566100 3.704814 3.044363 6.510715 5.967184 7.168137 6.641396 0.000000 7.103214 5.269526 6.479233 4.940890 4.250220 2.892465 5.286460 4.530079 2.190801 7.311573 7.067251 3.304670 2.914983 1.105873 6.444252 5.589494 6.270483 5.502617 5.419032 8.367387 7.301216 7.212226 8.166095 6.869691 6.898574 3.538136 3.948023 2.372222 3.188202 8.074755 0.000000 6.832256 5.787371 6.433277 4.914977 4.303576 2.953756 5.400511 4.458546 2.189837 7.106950 7.368333 3.240391 3.012340 1.107149 6.878670 6.428221 6.345700 5.343828 5.312170 8.155635 7.252093 6.750710 8.408220 7.347837 7.317187 3.441776 3.716483 2.259819 3.788790 7.802161 1.778444 0.000000 7.133831 6.342623 6.373523 4.874922 4.655422 3.484089 5.998727 4.010464 2.170544 6.840509 7.170083 2.605680 4.067268 1.103698 7.637049 6.604931 6.832938 6.244724 4.653097 7.943171 6.711560 6.573936 8.215525 6.893173 7.274454 2.324879 4.973270 3.589016 4.620335 8.055765 1.785158 1.782051 0.000000 5.152538 2.121526 5.725032 5.276398 4.024898 4.372512 2.686359 6.469328 5.788086 7.226236 5.812256 6.682439 3.688803 6.613638 1.105698 3.397411 3.170066 2.303307 7.429068 7.650794 7.891960 7.490916 6.467693 6.467088 4.916398 7.746722 3.050286 4.593533 3.341485 5.802268 6.465140 6.669366 7.663536 0.000000 4.713248 2.179046 5.235221 5.209343 4.278963 5.068940 2.799596 6.534599 6.444171 6.742115 4.907172 7.050923 4.843621 7.510297 1.121346 2.815627 2.707014 2.953278 7.345888 6.979261 7.371206 7.237490 5.368977 5.608351 3.889676 8.131779 4.411904 5.882862 4.418416 5.149337 7.393410 7.769278 8.466705 1.798798 0.000000 5.975149 2.119635 6.219619 5.793035 4.622081 4.951239 3.413412 6.923730 6.263826 7.768558 5.888106 7.116700 4.353780 7.043036 1.105562 2.657704 3.826802 3.574470 7.852549 8.192746 8.253216 8.233657 6.553132 6.341767 4.851807 8.138478 4.127191 5.257414 3.592974 6.578505 6.675491 7.321665 8.034964 1.789710 1.797758 0.000000 5.735617 2.117091 5.375017 4.861168 4.008836 4.354698 3.431836 5.740401 5.338959 6.825794 4.732934 5.931360 4.325171 6.190683 2.706184 1.105948 3.831698 4.207945 6.559858 7.363808 7.002538 7.456276 5.539928 4.784484 3.790440 6.836422 4.657611 5.227479 3.484175 6.372500 5.766249 6.815553 6.980699 3.675914 3.201013 2.444088 0.000000 4.438842 2.178210 4.158022 4.141597 3.646649 4.550565 2.887404 5.249726 5.589977 5.592699 3.275130 5.858909 4.920530 6.771262 2.761034 1.121651 2.745783 3.826391 5.908877 5.939557 5.861111 6.347563 3.911663 3.547970 2.221495 6.827155 5.053750 5.967229 4.400274 4.899715 6.622019 7.386565 7.509607 3.799652 2.667638 3.036673 1.796473 0.000000 4.522361 2.117761 3.850501 3.238300 2.690519 3.238105 2.690301 4.020225 4.038419 5.211718 3.341643 4.346282 3.814644 5.139836 3.397751 1.103638 3.054005 3.713697 4.788310 5.863689 5.302954 5.833528 4.318926 3.263626 2.648832 5.250999 4.300494 4.743597 3.342776 5.223369 4.963554 5.876298 5.808183 4.223385 3.812801 3.673601 1.789413 1.802176 0.000000 C14H23NO 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 0 198.15589999999992 AuxInfo=1/0/N:14,13,10,11,15,16,12,8,7,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:39ONCC3C3C3CC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s5;s4;s6;s3;s3;s8s9;s6;s9;s2;s2;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5456141 0.5012153 0.3030255 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= 10153 NPrTT= 50491 LenC2= 9518 LenP2D= 31120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.73D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 204 204 204 204 204 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -675.951041572123 -676.067891586099 -0.116850013976 -676.303357208652 -0.235465622552 -676.311545792145 -0.008188583493 -676.318334945886 -0.006789153741 -676.318672182034 -0.000337236148 -676.318698011245 -0.000025829211 -676.318700608852 -0.000002597606 -676.318857957696 -0.000157348845 -676.318858431127 -0.000000473431 -676.318858357183 0.000000073944 -676.318858503824 -0.000000146641 -676.318858512412 -0.000000008588 -676.318858512736 -0.000000000324 -676.318858512723 0.000000000013 -676.318858512754 -0.000000000031 -676.318858513 16 6.727357719830e+02 -3.921287756969e+03 1.398093415556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 939524096 MDV= 712072160 LenX= 712072160 LenY= 712029283 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= 21321 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749236. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.85D-15 1.00D-09 XBig12= 2.74D+02 9.00D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.85D-15 1.00D-09 XBig12= 6.96D+01 1.92D+00. 117 vectors produced by pass 2 Test12= 8.85D-15 1.00D-09 XBig12= 1.27D-01 3.30D-02. 117 vectors produced by pass 3 Test12= 8.85D-15 1.00D-09 XBig12= 2.84D-05 4.14D-04. 54 vectors produced by pass 4 Test12= 8.85D-15 1.00D-09 XBig12= 2.12D-09 4.98D-06. 3 vectors produced by pass 5 Test12= 8.85D-15 1.00D-09 XBig12= 3.11D-13 5.46D-08. 2 vectors produced by pass 6 Test12= 8.85D-15 1.00D-09 XBig12= 5.30D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 527 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.515 3.065 180.893 3.981 -10.962 117.557 322.975 3.639 304.604 8.055 -36.815 201.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2999.400S Mon Mar 5 19:22:44 2018 -18.75244 -13.97669 -9.96443 -9.90195 -9.90144 -9.90088 -9.89921 -9.89875 -9.89845 -9.89761 -9.88868 -9.88736 -9.88702 -9.88506 -9.88225 -9.86757 -0.91971 -0.82339 -0.76870 -0.71870 -0.68747 -0.67659 -0.63167 -0.62707 -0.62132 -0.60846 -0.58982 -0.54288 -0.53144 -0.49515 -0.48292 -0.44143 -0.43144 -0.41663 -0.40977 -0.39890 -0.38931 -0.38297 -0.37777 -0.36765 -0.36430 -0.35931 -0.34743 -0.34079 -0.33831 -0.33490 -0.32778 -0.32062 -0.31988 -0.31637 -0.31106 -0.30895 -0.30638 -0.28712 -0.28655 -0.27142 -0.26224 -0.21546 -0.19926 -0.19558 -0.14575 -0.02477 -0.02124 0.04705 0.07553 0.08776 0.09332 0.10011 0.10540 0.11206 0.11567 0.11939 0.12368 0.12490 0.13934 0.14140 0.14414 0.14887 0.15686 0.15804 0.16387 0.16848 0.16968 0.17451 0.18019 0.18800 0.19185 0.19340 0.19719 0.20410 0.21162 0.21281 0.22048 0.22793 0.23750 0.24303 0.24889 0.25371 0.25815 0.27116 0.27139 0.29138 0.29749 0.29938 0.30692 0.31691 0.32113 0.32426 0.33413 0.33829 0.35132 0.35663 0.36574 0.36699 0.37832 0.38411 0.38825 0.39327 0.40861 0.41034 0.42483 0.43160 0.43455 0.43899 0.45040 0.45218 0.46402 0.48379 0.49079 0.50268 0.50748 0.51881 0.53569 0.53912 0.55314 0.57190 0.60196 0.61756 0.64686 0.65746 0.66418 0.69678 0.71979 0.73122 0.75071 0.79941 0.82194 0.82686 0.84005 0.86436 0.88202 0.89801 0.90457 0.92923 0.94017 0.94066 0.96848 0.98359 0.99199 1.00965 1.01807 1.05009 1.05554 1.06499 1.07273 1.08853 1.10716 1.11343 1.12220 1.13111 1.14104 1.15270 1.16040 1.16912 1.18656 1.19890 1.22320 1.23242 1.23511 1.26944 1.27819 1.30966 1.34132 1.38047 1.38648 1.40500 1.45414 1.49892 1.58991 1.72422 22.35048 22.54975 22.58233 22.59439 22.60969 22.62178 22.63617 22.65276 22.66279 22.68322 22.69679 22.73342 22.75948 22.85376 31.54690 41.52705 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 O N 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 -0.467269 -0.088403 0.074937 0.341076 0.210214 0.160191 -0.562383 -0.413609 0.345820 -0.751740 -0.719745 -0.503777 -0.822422 -0.849033 -0.620225 -0.628340 0.272982 0.214354 0.232593 0.202526 0.209738 0.253472 0.201519 0.223841 0.251574 0.226167 0.213686 0.229020 0.270187 0.330738 0.232324 0.230319 0.228634 0.223882 0.187828 0.219405 0.218901 0.174843 0.246175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C C C C C C C C C C -0.136531 -0.088403 0.074937 0.341076 0.210214 0.160191 -0.075047 -0.181015 0.345820 -0.086003 -0.042812 -0.277610 -0.109530 -0.157756 0.010891 0.011578 0.00000 6.47953141e-01 1.27842095e-01 3.69047272e-01 1.92515294e+02 3.06490409e+00 1.80893097e+02 3.98115025e+00 -1.09618165e+01 1.17557400e+02 -53.0358 -5.8405 -3.2055 -0.0006 -0.0006 -0.0005 11.7292 44.6067 64.0349 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -52.9752 44.4499 64.0291 68.3757 95.3986 111.3667 153.3399 191.8762 202.2941 218.8000 221.9943 230.4700 267.5675 274.6802 281.8116 293.4611 302.6817 315.4452 329.7558 332.0721 364.3273 376.8181 386.9659 407.9228 428.5145 448.6357 502.2259 521.2696 539.4586 566.1245 606.6327 659.8057 681.8557 757.9916 801.8237 816.8233 821.5283 861.1760 903.7268 906.6089 940.2949 946.6617 979.8783 998.0773 1008.1517 1016.8923 1027.1194 1038.9507 1052.3324 1075.4297 1085.0950 1087.4725 1131.9994 1152.2574 1159.2253 1168.9959 1192.5263 1202.6298 1224.5715 1259.1041 1263.8039 1271.9816 1325.0548 1344.6194 1363.0182 1377.4519 1393.0295 1396.5587 1400.5208 1402.5675 1414.6366 1435.5753 1443.0843 1453.9965 1455.7828 1458.8925 1464.4158 1470.8967 1474.4386 1476.8547 1479.0756 1484.8510 1487.6466 1491.7769 1493.2128 1505.8285 1581.4532 1605.8073 2829.4058 2845.0139 2962.0056 2971.8642 2974.9190 2979.9871 2986.2542 3006.1973 3007.0547 3012.6004 3048.8925 3060.1951 3060.9693 3066.5188 3068.8643 3077.5348 3078.7416 3098.9025 3102.1946 3118.2511 3119.8996 3163.9629 3531.3603 1.1559 2.6776 3.3213 3.3143 3.0889 2.5575 2.5234 2.2168 1.3155 1.8150 1.3213 1.2980 1.2443 2.8101 1.3593 1.8649 2.0978 1.4570 2.5766 2.0321 2.6639 2.6910 2.1366 2.8733 2.4541 3.1644 3.9235 2.9638 3.4041 3.6602 3.3180 4.6010 4.1042 3.4372 3.8069 1.8500 2.5925 3.3540 2.5376 1.5341 1.9780 1.3674 1.6505 1.3326 1.5916 2.0505 1.5144 1.4902 1.6604 1.8914 1.4139 1.3443 1.4556 2.1016 2.2966 1.8946 2.5932 3.0604 1.6498 2.6614 2.3171 1.6777 2.2530 2.1812 2.1790 1.2183 1.2387 1.4455 1.6539 1.5387 1.1429 1.1692 1.1483 1.1316 1.1065 1.0702 1.1539 1.0625 1.0637 1.1456 1.1457 1.1663 1.0673 1.2185 1.1004 1.0751 5.6865 6.8619 1.0578 1.0577 1.0587 1.0377 1.0394 1.0386 1.0383 1.0812 1.0883 1.0723 1.0967 1.0968 1.0946 1.1009 1.0963 1.0988 1.0995 1.0985 1.1005 1.0892 1.0960 1.0930 1.0657 0.0019 0.0031 0.0080 0.0091 0.0166 0.0187 0.0350 0.0481 0.0317 0.0512 0.0384 0.0406 0.0525 0.1249 0.0636 0.0946 0.1132 0.0854 0.1651 0.1320 0.2083 0.2251 0.1885 0.2817 0.2655 0.3753 0.5831 0.4745 0.5837 0.6912 0.7194 1.1802 1.1243 1.1636 1.4420 0.7273 1.0309 1.4655 1.2211 0.7429 1.0304 0.7220 0.9337 0.7821 0.9531 1.2493 0.9413 0.9477 1.0833 1.2888 0.9809 0.9366 1.0990 1.6440 1.8183 1.5254 2.1728 2.6079 1.4576 2.4859 2.1805 1.5993 2.3307 2.3235 2.3851 1.3620 1.4162 1.6611 1.9114 1.7834 1.3476 1.4197 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