Gaussian 09 GINC-KIMIK2029 CBGUSER 000227018 EM64L-G09RevD.01 8-Jan-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 328.26119999999975 0 1 AuxInfo=1/0/N:19,24,17,18,21,22,13,14,10,11,16,23,15,20,12,9,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1,22.1,23.1/rA:42SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s1;s9;s9;s7;s10s12;s11s12;;s6s15;s15;s15;s16;s8;s17s20;s18s20;s4s7;s23;s10;s11;s13;s14;s5;s17;s18;s7;s19;s19;s19;s21;s22;s8;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32416.inp" -scrdir="/scratch/" chk=000227018.chk nprocshared=4 mem=7500MB #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 000227018 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 17 17 18 18 19 19 19 20 20 21 22 23 24 24 24 2 3 5 9 23 6 29 16 12 23 32 20 38 39 10 11 13 25 14 26 13 14 27 28 16 17 18 19 21 30 22 31 33 34 35 21 22 36 37 24 40 41 42 1.4502 1.4504 1.706 1.7685 1.2267 1.4517 1.0268 1.299 1.3954 1.4011 1.0181 1.4104 1.0114 1.0114 1.3837 1.3838 1.3949 1.0858 1.3948 1.0855 1.395 1.3948 1.081 1.0871 1.4894 1.3777 1.3777 1.5151 1.3949 1.0851 1.3947 1.0859 1.0942 1.0927 1.0936 1.3949 1.3949 1.087 1.0871 1.5082 1.0936 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 5 1 1 6 5 12 12 23 20 20 38 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 16 16 17 6 6 15 15 15 21 15 15 22 16 16 16 33 33 34 8 8 21 17 17 20 18 18 20 4 4 7 23 23 23 40 40 41 1 1 1 1 1 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 5 9 5 9 9 6 29 29 16 23 32 32 38 39 39 10 11 11 13 25 25 14 26 26 13 14 14 12 27 27 12 28 28 17 18 18 15 19 19 21 30 30 22 31 31 33 34 35 34 35 35 21 22 22 20 36 36 20 37 37 7 24 24 40 41 42 41 42 42 120.4173 109.2853 106.9787 108.94 107.9338 101.636 115.6806 118.0439 117.44 116.638 128.1216 115.2495 116.6289 120.0324 120.0399 119.9276 119.1873 119.1926 121.6201 119.1838 121.8344 118.9807 119.193 121.9121 118.8929 119.9967 120.0057 119.9976 120.0047 115.7421 124.2531 120.0008 119.2174 120.7817 118.7328 118.7559 122.5113 118.1554 123.7826 118.0613 118.7519 122.8803 118.3463 118.7416 122.3778 118.8786 110.1781 112.2285 109.3809 106.2105 109.3698 109.4024 120.0089 119.9945 119.9967 119.9913 119.3327 120.6748 120.0072 119.3066 120.6861 127.4471 120.7957 111.757 109.845 109.8161 109.7279 108.8981 109.5467 108.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 5 5 1 29 5 5 23 23 32 32 12 12 32 32 38 38 39 39 1 1 11 11 1 1 10 10 9 9 25 25 9 9 26 26 7 7 14 14 7 7 13 13 17 17 18 18 16 16 18 18 16 16 17 17 6 6 6 15 15 15 15 15 30 30 15 15 31 31 8 8 22 22 8 8 21 21 4 4 4 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 23 23 5 5 5 5 5 5 9 9 9 9 9 9 6 6 16 16 12 12 12 12 23 23 23 23 20 20 20 20 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 6 29 6 29 6 29 10 11 10 11 10 11 16 16 15 19 13 14 13 14 4 24 4 24 21 22 21 22 13 25 13 25 14 26 14 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 6 19 6 19 21 30 21 30 22 31 22 31 33 34 35 33 34 35 20 36 20 36 20 37 20 37 17 36 17 36 18 37 18 37 40 41 42 40 41 42 169.7211 23.0537 -56.8724 156.4602 56.8959 -89.7716 155.4538 -24.5684 24.5177 -155.5045 -89.999 89.9788 -177.3225 -30.447 -179.9998 0.3263 0.0029 179.9933 -179.9802 0.0102 0.1819 -179.9979 -179.8352 -0.015 -0.0534 179.9517 -179.9567 0.0484 179.9688 0.3476 -0.0084 -179.6296 -179.9617 -0.4855 0.0156 179.4917 -0.0065 -179.9107 179.6256 -0.2786 -0.0077 179.8744 -179.4998 0.3824 -179.9955 -0.0999 0.0141 179.9096 -179.9974 0.1224 -0.0069 -179.8872 -149.6916 30.0012 30.3538 -149.9534 -179.9313 1.7827 0.0215 -178.2645 179.949 0.4661 -0.0037 -179.4867 -43.1386 -161.2693 77.1168 137.1873 19.0565 -102.5574 -0.0246 -179.6314 178.3399 -1.2669 -0.0109 -179.8988 179.4904 -0.3975 -179.9844 -0.3829 0.0105 179.612 -179.9976 -0.1114 0.0075 179.8937 -121.4235 -1.684 118.0923 58.7427 178.4822 -61.7415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 252 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= 17020 NPrTT= 86462 LenC2= 13968 LenP2D= 42446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.10D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00144 0.00180 0.00316 0.00614 0.00851 0.01047 0.01540 0.01557 0.01619 0.01715 0.01776 0.01864 0.01957 0.01990 0.02096 0.02119 0.02126 0.02153 0.02160 0.02164 0.02179 0.02204 0.02215 0.02231 0.02247 0.02276 0.02291 0.02303 0.02422 0.02546 0.04337 0.04708 0.06526 0.06775 0.07129 0.07236 0.08014 0.10199 0.10936 0.13107 0.14573 0.15133 0.15753 0.15812 0.15918 0.15992 0.15998 0.15999 0.16001 0.16008 0.16024 0.16040 0.16061 0.16265 0.16330 0.16362 0.16870 0.17713 0.17925 0.19443 0.21909 0.21983 0.22185 0.22314 0.22994 0.23044 0.23529 0.23828 0.24578 0.24764 0.24998 0.25074 0.25310 0.27129 0.28942 0.29918 0.30456 0.32514 0.32807 0.34276 0.34335 0.34410 0.34479 0.34706 0.34914 0.35147 0.35156 0.35175 0.35214 0.35311 0.35385 0.35742 0.35836 0.37988 0.39614 0.41126 0.41511 0.42508 0.42851 0.43704 0.43853 0.44054 0.44956 0.45289 0.45738 0.45745 0.46372 0.46452 0.46760 0.47290 0.48112 0.48608 0.49498 0.50176 0.50643 0.56824 0.69472 0.77547 0.91343 RFO step: Lambda=-2.48733260D-08. 1 2 3 0.00157817 0.00000236 0.00000000 0.00000223 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 3.08809 3.05709 3.74486 3.55465 2.38948 2.59948 1.97914 2.51371 2.68428 2.64869 1.93211 2.63255 1.91967 1.91984 2.65331 2.65465 2.66343 2.06781 2.65746 2.06876 2.69028 2.69100 2.06154 2.07325 2.79467 2.68990 2.69963 2.87222 2.65855 2.06935 2.64443 2.06721 2.09124 2.07730 2.09677 2.69138 2.70110 2.07291 2.07325 2.88472 2.08613 2.08662 2.08407 2.13605 1.79269 1.90039 1.87862 1.88162 1.85546 1.93312 1.76889 2.05549 2.10166 2.24679 2.01238 2.02400 2.11120 2.10764 2.06374 2.07410 2.06009 2.14878 2.07467 2.09740 2.11094 2.05806 2.10291 2.12179 2.14319 2.04365 2.09632 2.08486 2.11538 2.08294 2.10361 2.08462 2.09495 2.13677 2.10130 2.04504 2.04821 2.10085 2.13403 2.12359 2.10158 2.05797 2.12503 2.06257 2.09558 1.91148 1.96541 1.94491 1.88652 1.87502 1.87734 2.11409 2.10592 2.06318 2.10459 2.08998 2.08862 2.10491 2.09138 2.08689 2.15559 2.12945 1.99812 1.99135 1.90150 1.90002 1.89624 1.90066 1.87038 2.44397 0.24915 -1.56360 2.52477 0.44883 -1.74599 2.82573 -0.29452 0.47325 -2.64700 -1.53714 1.62579 -2.88542 -0.86184 -3.11453 0.01167 0.04043 -3.11065 -3.10734 0.02476 0.00744 -3.12613 -3.12794 0.02168 -0.02050 3.12231 -3.12414 0.01867 -3.12355 -0.00174 -0.00445 3.11736 3.11917 0.00837 -0.00010 -3.11090 -0.00035 -3.13971 -3.12200 0.02182 0.00943 -3.13080 3.11988 -0.02036 3.14133 -0.00245 0.00950 -3.13428 3.13657 -0.00638 -0.01424 3.12599 -3.07861 0.07869 0.04999 -3.07590 3.13224 0.00083 0.00324 -3.12817 -3.13516 0.00950 -0.00590 3.13877 -0.71632 -2.81593 1.35582 2.40910 0.30950 -1.80194 0.00272 -3.13996 3.13438 -0.00830 0.00258 -3.13691 3.14105 0.00155 3.13669 -0.00381 -0.00608 3.13660 -3.13929 0.00021 0.00348 -3.14021 3.03694 -1.12408 0.91016 -0.11255 2.00962 -2.23933 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 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 -0.00004 0.00004 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00000 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 0.00001 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00002 0.00003 -0.00001 -0.00003 0.00010 0.00002 -0.00004 0.00000 0.00003 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 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00003 0.00001 -0.00009 -0.00012 -0.00014 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 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0.00095 0.00106 0.00103 0.00103 0.00114 0.00111 0.00002 0.00001 -0.00005 -0.00006 0.00004 0.00006 0.00003 0.00005 -0.00005 -0.00004 -0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00366 -0.00360 -0.00365 -0.00379 -0.00373 -0.00378 -0.00001 0.00009 0.00016 -0.00009 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00001 0.00000 0.00006 -0.00010 0.00002 0.00012 -0.00012 0.00002 0.00001 -0.00013 -0.00002 -0.00007 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00005 0.00006 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00006 0.00014 -0.00004 0.00002 0.00000 -0.00003 -0.00011 -0.00028 -0.00019 -0.00021 -0.00011 -0.00027 -0.00018 -0.00003 -0.00011 -0.00003 -0.00011 -0.00013 -0.00020 -0.00008 -0.00026 -0.00016 -0.00016 0.00056 0.00055 0.00055 0.00054 -0.00017 0.00000 -0.00016 0.00001 -0.00001 -0.00001 -0.00009 -0.00008 -0.00003 -0.00005 0.00005 0.00003 0.00009 0.00004 0.00001 -0.00004 -0.00008 0.00004 -0.00005 0.00007 -0.00005 -0.00007 0.00000 -0.00002 0.00002 -0.00010 0.00004 -0.00008 0.00004 0.00006 0.00003 0.00004 0.00061 0.00061 0.00055 0.00055 -0.00009 0.00002 -0.00003 0.00008 0.00008 0.00009 0.00002 0.00002 0.00047 0.00051 0.00050 0.00047 0.00051 0.00050 0.00002 0.00008 -0.00009 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00000 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00013 -0.00002 -0.00011 -0.00004 -0.00019 0.00003 0.00007 0.00018 -0.00009 -0.00004 0.00010 0.00003 -0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00004 -0.00002 0.00002 -0.00013 0.00005 0.00012 -0.00008 0.00002 -0.00008 -0.00025 -0.00016 -0.00005 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00005 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00012 -0.00007 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00013 0.00008 -0.00005 0.00005 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00007 0.00006 0.00016 0.00005 -0.00011 -0.00002 0.00003 -0.00013 -0.00065 -0.00027 -0.00063 -0.00025 -0.00065 -0.00028 -0.00026 -0.00026 -0.00027 -0.00027 -0.00038 -0.00038 -0.00019 -0.00069 -0.00006 0.00002 0.00018 0.00020 0.00029 0.00030 -0.00015 0.00015 -0.00026 0.00004 -0.00002 -0.00003 -0.00011 -0.00011 0.00007 0.00004 0.00007 0.00004 0.00003 0.00000 0.00003 0.00000 -0.00011 -0.00004 -0.00008 -0.00001 -0.00008 -0.00009 -0.00005 -0.00006 0.00007 0.00000 0.00006 -0.00001 0.00003 0.00003 0.00004 0.00004 0.00124 0.00116 0.00112 0.00104 -0.00011 0.00006 0.00000 0.00018 0.00007 0.00009 -0.00004 -0.00003 0.00142 0.00157 0.00153 0.00150 0.00164 0.00161 0.00004 0.00009 -0.00014 -0.00009 0.00004 0.00005 0.00002 0.00003 -0.00005 -0.00010 -0.00004 -0.00009 0.00001 0.00000 0.00000 -0.00001 -0.00360 -0.00348 -0.00367 -0.00390 -0.00377 -0.00396 3.08813 3.05717 3.74505 3.55455 2.38944 2.59958 1.97916 2.51367 2.68426 2.64870 1.93210 2.63255 1.91967 1.91984 2.65332 2.65465 2.66340 2.06781 2.65745 2.06876 2.69030 2.69100 2.06154 2.07325 2.79470 2.68992 2.69962 2.87221 2.65854 2.06935 2.64443 2.06722 2.09122 2.07732 2.09675 2.69139 2.70110 2.07291 2.07325 2.88468 2.08611 2.08666 2.08405 2.13607 1.79256 1.90044 1.87874 1.88154 1.85548 1.93304 1.76864 2.05533 2.10161 2.24675 2.01242 2.02400 2.11121 2.10765 2.06372 2.07406 2.06015 2.14877 2.07468 2.09738 2.11095 2.05807 2.10292 2.12177 2.14320 2.04364 2.09630 2.08487 2.11538 2.08294 2.10361 2.08463 2.09494 2.13676 2.10131 2.04505 2.04816 2.10097 2.13395 2.12359 2.10156 2.05799 2.12503 2.06257 2.09559 1.91148 1.96528 1.94499 1.88647 1.87506 1.87740 2.11408 2.10592 2.06318 2.10458 2.08999 2.08861 2.10491 2.09138 2.08689 2.15560 2.12938 1.99818 1.99151 1.90155 1.89991 1.89623 1.90069 1.87025 2.44333 0.24888 -1.56422 2.52452 0.44818 -1.74627 2.82547 -0.29478 0.47298 -2.64727 -1.53752 1.62541 -2.88561 -0.86253 -3.11459 0.01169 0.04061 -3.11045 -3.10706 0.02506 0.00729 -3.12598 -3.12820 0.02172 -0.02052 3.12228 -3.12424 0.01856 -3.12348 -0.00170 -0.00438 3.11740 3.11919 0.00837 -0.00007 -3.11090 -0.00046 -3.13975 -3.12208 0.02181 0.00935 -3.13089 3.11983 -0.02041 3.14140 -0.00245 0.00956 -3.13429 3.13660 -0.00635 -0.01420 3.12604 -3.07737 0.07985 0.05110 -3.07486 3.13212 0.00089 0.00325 -3.12798 -3.13509 0.00959 -0.00594 3.13874 -0.71490 -2.81436 1.35735 2.41060 0.31114 -1.80033 0.00276 -3.13987 3.13424 -0.00839 0.00262 -3.13686 3.14107 0.00158 3.13665 -0.00391 -0.00612 3.13651 -3.13928 0.00021 0.00348 -3.14021 3.03333 -1.12756 0.90649 -0.11645 2.00584 -2.24329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.009688 0.001578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.739638e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 17 17 18 18 19 19 19 20 20 21 22 23 24 24 24 2 3 5 9 23 6 29 16 12 23 32 20 38 39 10 11 13 25 14 26 13 14 27 28 16 17 18 19 21 30 22 31 33 34 35 21 22 36 37 24 40 41 42 1.6341 1.6177 1.9817 1.881 1.2645 1.3756 1.0473 1.3302 1.4205 1.4016 1.0224 1.3931 1.0158 1.0159 1.4041 1.4048 1.4094 1.0942 1.4063 1.0947 1.4236 1.424 1.0909 1.0971 1.4789 1.4234 1.4286 1.5199 1.4068 1.0951 1.3994 1.0939 1.1066 1.0993 1.1096 1.4242 1.4294 1.0969 1.0971 1.5265 1.1039 1.1042 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 6 5 12 12 23 20 20 38 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 16 16 17 6 6 15 15 15 21 15 15 22 16 16 16 33 33 34 8 8 21 17 17 20 18 18 20 4 4 7 23 23 23 40 40 41 1 1 1 1 1 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 5 9 5 9 9 6 29 29 16 23 32 32 38 39 39 10 11 11 13 25 25 14 26 26 13 14 14 12 27 27 12 28 28 17 18 18 15 19 19 21 30 30 22 31 31 33 34 35 34 35 35 21 22 22 20 36 36 20 37 37 7 24 24 40 41 42 41 42 42 122.3865 102.7135 108.8843 107.6368 107.8091 106.31 110.7595 101.3499 117.7706 120.4164 128.7315 115.3011 115.9665 120.963 120.759 118.2435 118.8373 118.0347 123.1159 118.87 120.1723 120.9478 117.918 120.4881 121.5696 122.7955 117.0923 120.11 119.4538 121.2021 119.3439 120.5277 119.4402 120.0321 122.4279 120.3958 117.1724 117.3536 120.3696 122.2707 121.6727 120.4117 117.9131 121.7554 118.1767 120.0678 109.5195 112.61 111.435 108.0897 107.4305 107.5638 121.1283 120.6603 118.2114 120.5843 119.7468 119.6689 120.6026 119.8272 119.5702 123.5062 122.0085 114.4837 114.096 108.9478 108.8631 108.6466 108.8999 107.1648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 5 5 1 29 5 5 23 23 32 32 12 12 32 32 38 38 39 39 1 1 11 11 1 1 10 10 9 9 25 25 9 9 26 26 7 7 14 14 7 7 13 13 17 17 18 18 16 16 18 18 16 16 17 17 6 6 6 15 15 15 15 15 30 30 15 15 31 31 8 8 22 22 8 8 21 21 4 4 4 7 7 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 23 5 5 5 5 5 5 9 9 9 9 9 9 6 6 16 16 12 12 12 12 23 23 23 23 20 20 20 20 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 6 29 6 29 6 29 10 11 10 11 10 11 16 16 15 19 13 14 13 14 4 24 4 24 21 22 21 22 13 25 13 25 14 26 14 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 6 19 6 19 21 30 21 30 22 31 22 31 33 34 35 33 34 35 20 36 20 36 20 37 20 37 17 36 17 36 18 37 18 37 40 41 42 40 41 140.0293 14.2751 -89.5874 144.6585 25.7163 -100.0378 161.9024 -16.8747 27.115 -151.662 -88.0719 93.151 -165.3223 -49.38 -178.4493 0.6688 2.3163 -178.2271 -178.0377 1.4188 0.4262 -179.1139 -179.2178 1.2421 -1.1744 178.895 -178.9998 1.0696 -178.9664 -0.0998 -0.2552 178.6114 178.7151 0.4795 -0.0059 -178.2415 -0.0198 -179.8922 -178.8773 1.2503 0.5405 -179.3818 178.756 -1.1663 179.9849 -0.1403 0.5442 -179.581 179.7123 -0.3658 -0.8157 179.1061 -176.3914 4.5084 2.864 -176.2362 179.464 0.0474 0.1858 -179.2308 -179.6316 0.5445 -0.338 179.8381 -41.0422 -161.3406 77.6829 138.0315 17.7331 -103.2435 0.156 -179.9063 179.5867 -0.4757 0.148 -179.7319 179.9686 0.0888 179.7193 -0.2184 -0.3484 179.7139 -179.8682 0.012 0.1993 -179.9206 174.0036 -64.4052 52.1482 -6.4487 115.1426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.377318 8.590878 9.280811 8.407686 9.947859 8.005315 9.622861 8.950236 4.760857 5.510848 9.243105 8.004095 6.668755 7.613880 2.487217 3.705322 0.000000 9.112152 10.418696 9.458196 6.745591 8.239134 6.864352 7.608812 1.015937 8.177455 7.414591 8.610979 7.520812 7.049564 8.299030 4.868162 6.324312 4.557373 4.056543 7.411852 2.102487 3.375446 2.665585 7.273112 7.991328 7.376342 9.390093 6.683185 8.870041 8.802949 5.495811 4.770921 8.217667 8.226023 7.189252 7.946461 3.710518 2.471938 1.743796 0.000000 8.630590 9.189212 9.338863 3.365024 9.394432 8.721650 2.575252 8.908125 6.755496 6.323165 6.101145 3.986036 4.991528 4.704594 8.820056 9.235980 9.561651 7.893918 10.464183 8.651516 9.491231 7.800312 2.219225 1.103932 7.172155 6.822281 4.928495 4.415716 9.639753 10.374533 7.473360 2.185247 11.142301 11.087053 10.292269 10.257235 7.294349 9.665855 8.517847 0.000000 9.032107 9.759059 9.446021 2.793264 9.962600 9.286752 3.151304 9.363794 7.177416 6.466737 6.801370 4.461816 5.078999 5.495148 9.473530 9.921725 10.315794 8.365303 11.269364 9.185607 10.193724 8.203887 2.155030 1.104191 7.133476 7.656888 4.698125 5.472469 10.362207 11.224069 7.819442 3.242606 11.860244 11.910641 11.241436 11.021107 7.505638 10.192777 8.819262 1.793704 0.000000 9.115760 9.941475 9.648183 2.717516 9.702781 8.836554 3.230737 7.949525 7.255510 6.525605 6.896775 4.540025 5.132917 5.595456 8.594215 9.252965 9.247476 7.491245 10.590389 7.917246 8.952949 7.116440 2.152937 1.102842 7.183685 7.766609 4.725898 5.588442 10.092177 10.165308 7.150719 3.357674 11.302802 11.100600 10.580821 9.687928 6.430273 8.707632 7.401389 1.795450 1.776025 0.000000 0.1895831 0.1663224 0.0975634 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= 266 266 266 266 266 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 17020 NPrTT= 86462 LenC2= 14102 LenP2D= 42787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.18D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 274 274 274 274 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1460.78931113090 -1460.58508665113 0.204224479768 -1461.25980594554 -0.674719294405 -1461.37992350092 -0.120117555386 -1461.53056662725 -0.150643126327 -1461.54606432785 -0.015497700605 -1461.54831517678 -0.002250848925 -1461.54870757516 -0.000392398379 -1461.54875586095 -0.000048285789 -1461.54875917348 -0.000003312532 -1461.54874883474 0.000010338737 -1461.54874873009 0.000000104656 -1461.54874920252 -0.000000472433 -1461.54874949751 -0.000000294988 -1461.54874952989 -0.000000032379 -1461.54874953328 -0.000000003393 -1461.54874953340 -0.000000000115 -1461.54874953340 -0.000000000008 -1461.54874953341 -0.000000000011 -1461.54874953 19 1.457824331987e+03 -7.699503718966e+03 2.643926749087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 983040000 MDV= 163845306 LenX= 163845306 LenY= 163764209 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.75342028e-01 -2.56561611e+00 -2.80580230e+00 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017217906 -0.106449134 -0.051832606 0.072476278 0.144675684 -0.080487151 -0.038948858 -0.000759163 0.167749905 -0.029575721 -0.002560732 0.041502262 -0.060862563 -0.022809292 -0.026456683 0.032518142 0.023526052 0.013730234 0.003988996 -0.003994802 -0.002977769 0.006552101 0.011845108 -0.002930785 0.011370133 -0.016734355 -0.001808019 -0.001781592 -0.008867174 0.006383035 0.008077420 0.001750348 -0.015045230 0.000941026 -0.012819254 0.006868354 -0.016012833 0.003578372 0.019974278 0.003384360 0.008251247 -0.010159109 0.031502281 0.051772650 -0.009405257 -0.021800792 -0.003193315 -0.013232445 -0.017376205 -0.019665419 -0.013573354 -0.004215918 -0.020446655 0.026736313 0.000526260 -0.000930899 0.005024471 -0.020282739 -0.035245931 0.007539927 -0.003321277 0.002799735 -0.019490552 0.009505332 0.006946637 0.016989062 0.025490819 0.000704579 -0.034924332 0.003927370 -0.003510744 -0.002524577 -0.003372392 0.003524631 0.003853667 -0.000063579 0.007321112 -0.000738363 0.005595334 -0.009521728 -0.001870220 0.004380935 -0.000734837 -0.005107089 0.003481798 0.006280487 0.000370299 0.001134724 0.004440090 -0.004521161 0.004099534 0.005576470 0.000016373 0.003251787 -0.002613487 -0.002529992 0.003223062 0.008071517 0.001351554 -0.003176733 -0.003660256 -0.002106163 0.002407656 0.002492145 -0.010738304 -0.003684307 -0.004472746 -0.003556820 -0.001200108 -0.003575555 0.005522254 -0.002319862 -0.003226468 -0.000864346 -0.001158358 -0.002885648 0.002420209 0.008347601 0.000532229 -0.002994622 -0.000519149 -0.002345917 0.002042918 0.000707942 -0.003065582 -0.008200166 0.167749905 0.028164826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1461.63356900624 -1461.63359772587 -0.000028719625 -1461.63366180698 -0.000064081114 -1461.63365041731 0.000011389669 -1461.63366316421 -0.000012746897 -1461.63366326187 -0.000000097664 -1461.63366355675 -0.000000294876 -1461.63366360482 -0.000000048070 -1461.63366360564 -0.000000000817 -1461.63366360578 -0.000000000141 -1461.63366360575 0.000000000029 -1461.63366360578 -0.000000000037 -1461.63366361 12 1.455474642556e+03 -7.636722219751e+03 2.614270848286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 983040000 MDV= 163845306 LenX= 163845306 LenY= 163764209 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.88362 0.85315 -0.10495 -0.08855 0.02533 1.17442 0.81402 0.76659 0.37243 0.82923 0.90963 0.80794 0.08703 0.00856 0.15684 1.17439 0.81401 0.75119 0.55924 0.86657 0.91364 0.82820 0.14566 0.10876 0.20420 1.17439 0.81396 0.75500 0.55667 0.88346 0.90752 0.81495 0.18359 0.05751 0.18196 1.17417 0.81433 0.72156 0.71862 0.91806 0.91240 0.91131 0.22757 0.20362 0.19743 1.17445 0.81411 0.77060 0.31094 0.88399 0.82536 0.84214 -0.08884 -0.05001 0.01516 1.17431 0.81415 0.74293 0.53634 0.88206 0.90544 0.84906 0.19056 0.14806 0.19417 1.17432 0.81412 0.74344 0.55034 0.86548 0.92005 0.84856 0.13115 0.16115 0.21295 1.17459 0.81418 0.79585 0.24196 0.78179 0.85429 0.82954 0.12041 0.09800 0.06099 1.17419 0.81432 0.72643 0.71993 0.92005 0.90174 0.91767 0.21588 0.18847 0.19977 0.50694 0.20572 0.50712 0.20806 0.50295 0.17855 0.51398 0.25577 0.48757 0.22064 0.51834 0.27149 0.51296 0.21642 0.49636 0.19612 0.50418 0.23253 0.51183 0.24450 0.50481 0.25700 0.51530 0.26831 0.51465 0.26254 0.49527 0.19751 0.49478 0.19502 0.51083 0.27408 0.50264 0.23485 0.50320 0.23466 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 S O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.969780 -0.551272 -0.505501 -0.248581 -0.442107 -0.064092 -0.453899 -0.688458 -0.105714 -0.213628 -0.224907 0.504580 -0.332964 -0.423865 0.365326 0.073297 -0.365854 -0.329014 -0.799061 0.502103 -0.437086 -0.421562 0.228406 -0.778440 0.287344 0.284825 0.318507 0.230249 0.291790 0.210167 0.270624 0.307526 0.263284 0.243667 0.238192 0.216382 0.222810 0.307220 0.310196 0.215088 0.262512 0.262132 0.00000 -4.11390436e-01 -3.60494599e+00 -2.61506982e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0457 -9.1629 -6.6468 11.3680 -115.9882 -156.6243 -150.0884 -8.9112 -7.0872 -6.6146 24.9121 -15.7240 -9.1881 -8.9112 -7.0872 -6.6146 -27.9114 -350.8101 -12.3249 -114.6424 -160.6013 -89.3637 -10.0842 -35.1088 -58.2381 40.4881 -6532.0734 -6368.7143 -901.5665 72.3268 -266.2804 28.3288 -54.0449 -371.6228 -18.9424 -1749.6955 -1327.3330 -1297.1296 125.8413 -176.3065 24.7488 0 -1461.6336636 6.315E-9 1.088E-5 18.5215412,-11.690403,-6.8311382,-6.6252321,-5.2691665,-4.9177564 C01 [X(C16H18N4O3S1)] -0.4113904 -3.604946 -2.6150698 @ 0.000013011 -0.000002410 -0.000038509 -0.000011682 -0.000015227 0.000011099 0.000006846 -0.000008016 0.000040476 0.000008704 -0.000014291 0.000005526 -0.000008861 0.000018539 -0.000005316 0.000007559 -0.000021284 0.000006334 0.000007071 0.000005065 0.000006586 -0.000000442 0.000009797 -0.000003979 0.000002416 0.000024917 0.000000632 -0.000001649 -0.000017135 0.000005961 0.000004722 -0.000007933 0.000003453 -0.000005457 -0.000015358 -0.000005180 0.000003704 0.000018467 0.000013491 -0.000009462 0.000004506 -0.000001113 0.000002578 0.000007251 0.000003646 -0.000014258 0.000019637 -0.000011173 -0.000010065 -0.000018329 -0.000000005 -0.000002308 -0.000009536 -0.000000369 0.000011107 -0.000005852 0.000006940 0.000002297 -0.000004768 -0.000002047 0.000000289 0.000013163 -0.000006217 0.000000608 0.000008185 -0.000003671 -0.000002874 -0.000001209 -0.000037626 -0.000021394 0.000046050 -0.000012012 0.000000675 0.000000860 0.000000372 -0.000000121 0.000000701 0.000004801 -0.000004407 -0.000003757 -0.000003840 0.000000348 -0.000001792 0.000002547 0.000008509 -0.000002365 0.000002577 0.000002871 -0.000002636 -0.000002441 0.000000014 -0.000000166 0.000001297 0.000003725 0.000006790 0.000007768 0.000000466 0.000000832 -0.000002118 0.000002865 0.000008033 0.000007159 0.000000105 0.000004081 0.000005422 0.000001534 0.000001467 -0.000002927 -0.000001835 -0.000000500 -0.000003078 -0.000000505 -0.000001437 -0.000003786 -0.000001984 -0.000002227 -0.000005881 0.000004768 -0.000023358 0.000003748 -0.000005697 -0.000010628 0.000007043 0.000006208 -0.000008128 0.000004411 328.26119999999975 AuxInfo=1/0/N:19,24,17,18,21,22,13,14,10,11,16,23,15,20,12,9,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1,22.1,23.1/rA:42SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s1;s9;s9;s7;s10s12;s11s12;;s6s15;s15;s15;s16;s8;s17s20;s18s20;s4s7;s23;s10;s11;s13;s14;s5;s17;s18;s7;s19;s19;s19;s21;s22;s8;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000227018 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H18N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.26119999999975 0 1 AuxInfo=1/0/N:19,24,17,18,21,22,13,14,10,11,16,23,15,20,12,9,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1,22.1,23.1/rA:42SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s1;s9;s9;s7;s10s12;s11s12;;s6s15;s15;s15;s16;s8;s17s20;s18s20;s4s7;s23;s10;s11;s13;s14;s5;s17;s18;s7;s19;s19;s19;s21;s22;s8;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1811.inp" -scrdir="/scratch/" chk=000227018-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 000227018 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000038 0.105490 0.026760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.141320e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2105.3430906350 284 660 284 91 91 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 0 328.26119999999975 AuxInfo=1/0/N:19,24,17,18,21,22,13,14,10,11,16,23,15,20,12,9,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1,22.1,23.1/rA:42SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s1;s9;s9;s7;s10s12;s11s12;;s6s15;s15;s15;s16;s8;s17s20;s18s20;s4s7;s23;s10;s11;s13;s14;s5;s17;s18;s7;s19;s19;s19;s21;s22;s8;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634148 0.000000 1.617744 2.849481 0.000000 7.053476 8.120703 7.287840 0.000000 1.981697 2.832480 2.913222 7.791624 0.000000 2.784203 3.916771 3.572244 6.988537 1.375584 0.000000 6.087017 6.769827 6.770846 2.349493 6.929615 6.338934 0.000000 8.881174 10.121283 9.322810 7.272126 7.822521 6.454924 7.868190 0.000000 1.881037 2.863306 2.831396 5.295681 3.091783 3.116824 4.206444 8.077879 0.000000 2.838565 4.129087 3.135875 4.258062 3.830749 3.474372 3.767236 7.463334 1.404070 0.000000 2.827656 3.112074 4.060711 5.387757 3.874355 3.920251 3.726634 8.485591 1.404780 2.469820 0.000000 4.668289 5.416179 5.384305 2.988875 5.575216 5.087178 1.420458 7.663984 2.787395 2.446731 2.457603 0.000000 4.154104 5.265024 4.515932 2.900777 5.052412 4.495331 2.497010 7.235010 2.422570 1.409425 2.852643 1.423633 0.000000 4.136730 4.502466 5.191288 4.388950 5.079146 4.842736 2.426509 8.286004 2.408500 2.831081 1.406266 1.424015 2.467502 0.000000 5.129731 6.219125 5.806726 7.136845 3.683882 2.400892 6.826298 4.272002 4.940071 4.895423 5.497468 5.918065 5.412276 5.960189 0.000000 4.053721 4.992228 4.856330 7.638710 2.348286 1.330199 7.030037 5.750647 4.303431 4.604693 4.899222 5.914556 5.430661 5.679194 1.478877 0.000000 6.471531 7.442551 7.189559 8.084697 4.888682 3.716791 7.808165 3.736050 6.288748 6.263656 6.709268 7.047216 6.656395 7.076690 1.423435 2.543795 0.000000 5.170622 6.468111 5.654369 5.902744 4.186306 2.814001 5.932562 3.729378 4.599364 4.174560 5.256392 5.127216 4.469083 5.490411 1.428583 2.523064 2.433986 0.000000 4.737706 5.299579 5.623135 9.089202 2.797896 2.474649 8.298621 6.703210 5.357285 5.901864 5.806835 7.168268 6.802561 6.717754 2.626301 1.519911 3.056397 3.925521 0.000000 7.599140 8.811995 8.099045 6.947880 6.454687 5.094876 7.274912 1.393085 6.924057 6.432122 7.374349 6.856641 6.391194 7.338501 2.878930 4.357622 2.458973 2.457205 5.339434 0.000000 7.570686 8.631538 8.207247 8.010878 6.138190 4.871498 8.009520 2.453656 7.150599 6.916064 7.542728 7.457343 7.074672 7.688582 2.471502 3.835838 1.406845 2.815477 4.462857 1.424219 0.000000 6.480924 7.795936 6.887407 5.787604 5.585145 4.213035 6.183604 2.452469 5.707646 5.085024 6.273893 5.664609 5.055022 6.248037 2.470495 3.816558 2.816151 1.399373 5.095783 1.429362 2.448705 0.000000 7.089128 7.944833 7.561734 1.264459 7.873535 7.144873 1.401625 7.704006 5.231135 4.475818 4.989788 2.544330 3.070602 3.775224 7.361337 7.777486 8.274923 6.272281 9.143916 7.326940 8.266314 6.249116 0.000000 8.494448 9.227632 9.038114 2.444455 9.263506 8.524489 2.463392 8.473834 6.617591 5.968175 6.185801 3.844520 4.573081 4.850543 8.579160 9.070089 9.361497 7.520850 10.390912 8.270643 9.230573 7.347764 1.526528 0.000000 2.946112 4.453221 2.706287 4.715920 3.815214 3.457954 4.673437 7.447686 2.170979 1.094238 3.451285 3.447340 2.184046 3.924842 4.893800 4.612150 6.289629 4.124186 5.927879 6.420068 6.935113 5.036491 5.175881 6.698913 0.000000 2.933292 2.630402 4.364872 6.431534 3.899765 4.220775 4.613221 9.176113 2.175399 3.453820 1.094739 3.459337 3.946888 2.188148 5.918229 5.125498 7.057975 5.916351 5.768987 8.009958 8.007229 7.011616 5.942089 7.034030 4.341300 0.000000 5.022445 6.247460 5.134469 2.179341 5.831007 5.146618 2.738432 7.011432 3.422422 2.183962 3.943398 2.176925 1.090920 3.450720 5.774276 6.001728 6.959690 4.629172 7.451922 6.326792 7.197971 4.963241 2.773234 4.288269 2.537393 5.037711 0.000000 4.994926 5.084002 6.155745 4.897543 5.871780 5.678081 2.638868 8.838136 3.406229 3.928161 2.167466 2.189821 3.461151 1.097119 6.664592 6.398551 7.663243 6.282095 7.317585 7.944669 8.242324 6.967346 4.037061 4.808351 5.021852 2.518824 4.355282 0.000000 2.416792 2.629130 3.631164 8.370102 1.047314 2.081252 7.250634 8.315272 3.512387 4.498562 3.950706 5.927908 5.634401 5.201703 4.107237 2.688299 5.148773 4.808613 2.682286 6.934595 6.465700 6.190536 8.309839 9.625071 4.663329 3.698143 6.508187 5.837730 0.000000 6.819580 7.616820 7.620827 9.063514 5.065457 4.098751 8.615582 4.601002 6.844972 7.000205 7.195735 7.808826 7.490708 7.673464 2.191667 2.787406 1.095053 3.438759 2.707891 3.435667 2.149589 3.910830 9.181391 10.249190 7.047830 7.393160 7.885533 8.195777 5.148880 0.000000 4.366824 5.773454 4.738009 5.270905 3.728851 2.450544 5.314393 4.614720 3.707875 3.143282 4.527051 4.378910 3.545762 4.810683 2.171027 2.711345 3.422069 1.093921 4.226344 3.448991 3.909368 2.165374 5.692328 7.055103 3.033419 5.282629 3.732439 5.714150 4.478477 4.342818 0.000000 6.551897 7.020159 7.391297 3.222343 7.390206 6.870938 1.022427 8.426344 4.704414 4.521236 3.933136 2.074710 3.377387 2.529513 7.355888 7.508506 8.264894 6.588852 8.673660 7.841903 8.485623 6.853887 2.065146 2.526173 5.504372 4.640063 3.742629 2.291401 7.579875 9.000591 6.049375 0.000000 4.503795 5.005179 5.217026 9.618095 2.542466 2.676595 8.855149 7.556508 5.492392 6.089226 6.079591 7.627885 7.156578 7.145108 3.430669 2.158420 3.986313 4.599223 1.106637 6.188987 5.373643 5.839344 9.724333 11.039015 5.991468 5.982618 7.820755 7.803253 2.449144 3.651547 4.727039 9.266883 0.000000 5.800740 6.397196 6.598444 9.699311 3.850800 3.375232 9.030227 6.386214 6.348325 6.780148 6.791654 7.979456 7.599897 7.608586 2.764173 2.191615 2.673525 4.170787 1.099259 5.094186 4.012310 5.134161 9.792624 10.996587 6.760221 6.788692 8.165328 8.182933 3.775535 2.020294 4.701595 9.410350 1.785627 0.000000 4.824854 5.081741 5.959830 9.263040 3.047314 2.937225 8.204918 7.224100 5.372368 6.118789 5.561722 7.108183 6.955425 6.468598 3.254729 2.184917 3.600653 4.516947 1.109562 5.881806 4.970011 5.668262 9.165532 10.336127 6.324388 5.353066 7.711833 6.926710 2.562153 3.156457 4.787962 8.454170 1.786447 1.782030 0.000000 8.571142 9.562356 9.240985 8.940530 7.054161 5.843223 8.928941 2.697994 8.189215 7.997216 8.516739 8.444882 8.127771 8.640342 3.458909 4.713401 2.171146 3.912388 5.089373 2.185929 1.096937 3.446859 9.162030 10.034190 8.030780 8.926361 8.243649 9.125458 7.300660 2.463799 5.006259 9.350245 6.008916 4.452578 5.530793 0.000000 6.801114 8.189553 7.069166 5.034409 6.185406 4.850161 5.799727 2.692268 5.838019 4.987384 6.433119 5.429962 4.741932 6.242850 3.459350 4.687933 3.913250 2.165446 6.057981 2.189634 3.445542 1.097116 5.643852 6.719843 4.905129 7.288919 4.427721 6.986968 6.866435 5.007945 2.493148 6.551503 6.740359 6.173444 6.621959 4.358565 0.000000 9.699028 10.885045 10.187101 8.209333 8.521979 7.174969 8.742043 1.015845 8.955404 8.409579 9.314249 8.567526 8.199014 9.125709 4.875354 6.339800 4.072559 4.556327 7.122637 2.104467 2.674806 3.377318 8.590877 9.280812 8.407686 9.947859 8.005315 9.622861 8.950236 4.760856 5.510848 9.243105 8.004094 6.668754 7.613880 2.487216 3.705322 0.000000 9.112152 10.418696 9.458196 6.745591 8.239134 6.864352 7.608811 1.015938 8.177455 7.414591 8.610978 7.520812 7.049563 8.299030 4.868162 6.324312 4.557374 4.056543 7.411851 2.102487 3.375447 2.665585 7.273112 7.991327 7.376342 9.390093 6.683184 8.870040 8.802949 5.495811 4.770920 8.217667 8.226022 7.189252 7.946461 3.710519 2.471937 1.743797 0.000000 8.630590 9.189212 9.338862 3.365023 9.394432 8.721650 2.575252 8.908125 6.755495 6.323165 6.101145 3.986035 4.991528 4.704594 8.820056 9.235980 9.561650 7.893918 10.464183 8.651517 9.491232 7.800312 2.219225 1.103932 7.172155 6.822280 4.928494 4.415716 9.639753 10.374533 7.473360 2.185247 11.142300 11.087052 10.292269 10.257235 7.294349 9.665855 8.517847 0.000000 9.032107 9.759059 9.446021 2.793264 9.962600 9.286752 3.151304 9.363794 7.177416 6.466737 6.801369 4.461816 5.079000 5.495148 9.473530 9.921726 10.315794 8.365304 11.269364 9.185608 10.193725 8.203887 2.155031 1.104191 7.133477 7.656888 4.698125 5.472469 10.362208 11.224070 7.819442 3.242606 11.860244 11.910641 11.241436 11.021106 7.505638 10.192777 8.819262 1.793704 0.000000 9.115760 9.941475 9.648183 2.717516 9.702782 8.836554 3.230737 7.949525 7.255510 6.525605 6.896775 4.540025 5.132917 5.595456 8.594215 9.252965 9.247475 7.491245 10.590388 7.917247 8.952949 7.116440 2.152937 1.102842 7.183685 7.766609 4.725898 5.588443 10.092177 10.165308 7.150719 3.357674 11.302801 11.100600 10.580821 9.687928 6.430273 8.707632 7.401389 1.795450 1.776025 0.000000 C16H18N4O3S 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 0 328.26119999999975 AuxInfo=1/0/N:19,24,17,18,21,22,13,14,10,11,16,23,15,20,12,9,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1,22.1,23.1/rA:42SO1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s1;s9;s9;s7;s10s12;s11s12;;s6s15;s15;s15;s16;s8;s17s20;s18s20;s4s7;s23;s10;s11;s13;s14;s5;s17;s18;s7;s19;s19;s19;s21;s22;s8;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1895831 0.1663224 0.0975634 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= 17020 NPrTT= 86462 LenC2= 14102 LenP2D= 42787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.18D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 274 274 274 274 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1460.83878027185 -1459.87119787295 0.967582398898 -1459.42476521608 0.446432656873 -1460.81171779960 -1.386952583518 -1461.51733492706 -0.705617127459 -1461.38286137515 0.134473551904 -1461.56060613130 -0.177744756145 -1461.62673102866 -0.066124897359 -1461.63013600377 -0.003404975113 -1461.63335125087 -0.003215247097 -1461.63345242496 -0.000101174089 -1461.63348499637 -0.000032571415 -1461.63349553101 -0.000010534637 -1461.63364095040 -0.000145419393 -1461.63364045535 0.000000495048 -1461.63364123012 -0.000000774770 -1461.63364131413 -0.000000084011 -1461.63364151408 -0.000000199942 -1461.63364152751 -0.000000013432 -1461.63364152789 -0.000000000386 -1461.63364152813 -0.000000000237 -1461.63364152820 -0.000000000073 -1461.63364153 22 1.455474860664e+03 -7.636722725123e+03 2.614271132296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517631. 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= 40470 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= 1.76D-14 1.00D-09 XBig12= 1.31D+03 1.98D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 3.03D+02 4.35D+00. 126 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.94D+00 1.51D-01. 126 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.44D-03 4.39D-03. 103 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 2.50D-07 3.45D-05. 15 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 2.28D-11 3.50D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 3.44D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 625 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.940 6.921 370.393 -11.867 14.557 180.903 471.803 45.848 805.680 -34.743 55.007 442.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4578.700S Mon Jan 8 12:49:45 2018 -88.28401 -18.76117 -18.76081 -18.75730 -14.06663 -14.05618 -14.02907 -14.01785 -10.02948 -9.98262 -9.95755 -9.95642 -9.95233 -9.93969 -9.93738 -9.93459 -9.92409 -9.92268 -9.90978 -9.90901 -9.90457 -9.90413 -9.90292 -9.90115 -7.87587 -5.89589 -5.89363 -5.89305 -0.97225 -0.96795 -0.92217 -0.88665 -0.87525 -0.84905 -0.80451 -0.77771 -0.74490 -0.72586 -0.70681 -0.68679 -0.67937 -0.66690 -0.65577 -0.62982 -0.59549 -0.57609 -0.56364 -0.55825 -0.53805 -0.52500 -0.51176 -0.48467 -0.47969 -0.47482 -0.45992 -0.45126 -0.43270 -0.42818 -0.42455 -0.41716 -0.41094 -0.40191 -0.39760 -0.39677 -0.38822 -0.38558 -0.38075 -0.37572 -0.37381 -0.36808 -0.36258 -0.35473 -0.34599 -0.34024 -0.33317 -0.32957 -0.32581 -0.30088 -0.29371 -0.28468 -0.26299 -0.25343 -0.24404 -0.23991 -0.23452 -0.22891 -0.22612 -0.22378 -0.21956 -0.20841 -0.16741 -0.10143 -0.08054 -0.06276 -0.06182 -0.04217 -0.03600 -0.00961 0.00399 0.01603 0.02584 0.02882 0.05050 0.06103 0.07662 0.08395 0.08845 0.09581 0.09888 0.10855 0.11171 0.11498 0.12593 0.12722 0.13546 0.13907 0.14704 0.14989 0.15362 0.15486 0.15950 0.16587 0.17159 0.17630 0.18315 0.19336 0.19770 0.19906 0.22118 0.22670 0.23059 0.23769 0.24676 0.25089 0.25425 0.25919 0.26314 0.27063 0.28333 0.28683 0.28828 0.28988 0.29833 0.30542 0.31325 0.31816 0.32140 0.32730 0.33258 0.33822 0.34030 0.34645 0.34705 0.35928 0.36311 0.36622 0.36970 0.37492 0.38425 0.38639 0.39215 0.39621 0.40192 0.40844 0.41613 0.41763 0.42013 0.42598 0.43069 0.43547 0.44046 0.44765 0.45113 0.46563 0.47536 0.48136 0.48678 0.48853 0.49422 0.50459 0.51078 0.52843 0.53511 0.54099 0.56228 0.57622 0.58890 0.59614 0.60705 0.61529 0.61880 0.62273 0.63232 0.64557 0.64981 0.65402 0.66521 0.67675 0.68290 0.68607 0.70099 0.72186 0.73776 0.74933 0.75589 0.76500 0.77137 0.79240 0.79855 0.80459 0.80865 0.82398 0.84299 0.86026 0.86608 0.89782 0.90056 0.91556 0.91866 0.92850 0.93036 0.94468 0.96370 0.96853 0.97397 0.99688 0.99974 1.02496 1.03807 1.03910 1.04493 1.05836 1.07452 1.09250 1.10487 1.10934 1.12493 1.13476 1.14445 1.18329 1.19985 1.20411 1.24838 1.28817 1.30218 1.31493 1.34822 1.38446 1.40863 1.41916 1.43358 1.46496 1.47614 1.49806 1.57284 1.66581 5.09163 5.10292 5.12800 7.39077 22.27054 22.29455 22.38898 22.51580 22.52402 22.55436 22.57944 22.59145 22.59226 22.60752 22.62094 22.69361 22.69498 22.72219 22.75738 22.78943 31.41130 31.47009 31.48330 31.53592 41.43148 41.45101 41.52370 191.63193 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 S O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.969892 -0.551343 -0.505513 -0.248541 -0.442105 -0.064073 -0.453974 -0.688401 -0.105748 -0.213448 -0.225125 0.504767 -0.333120 -0.423863 0.365408 0.073159 -0.365969 -0.328815 -0.798973 0.502024 -0.436931 -0.421684 0.228328 -0.778417 0.287375 0.284871 0.318546 0.230277 0.291771 0.210174 0.270511 0.307530 0.263276 0.243640 0.238175 0.216331 0.222841 0.307224 0.310197 0.215082 0.262515 0.262127 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 19 20 21 22 23 24 S O O O N N N N C C C C C C C C C C C C C C C C 0.969892 -0.551343 -0.505513 -0.248541 -0.150334 -0.064073 -0.146444 -0.070980 -0.105748 0.073927 0.059747 0.504767 -0.014573 -0.193586 0.365408 0.073159 -0.155795 -0.058304 -0.053882 0.502024 -0.220600 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