Gaussian 09 GINC-KIMIK2034 CBGUSER 000084237 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.1197999999999 0 1 AuxInfo=1/0/N:23,24,17,18,19,20,21,22,11,12,13,14,15,16,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)/CRV:7.3,8.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1/rA:38OOO1O1O1O1O1O1O1O1NNNNNNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3s4s11;s5s7s12;s6s8s13;s11s12;s11s13;s1s12;s2s13;s1s9;s2s10;s21;s22;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32525.inp" -scrdir="/scratch/" chk=000084237.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084237 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 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 19 21 20 22 14 14 15 16 15 16 21 22 14 17 18 15 17 19 16 18 20 25 26 27 28 29 30 31 32 23 24 33 34 35 36 37 38 1.4407 1.3628 1.4442 1.3632 1.2365 1.2364 1.2366 1.2368 1.2368 1.2367 1.2235 1.2235 1.4092 1.488 1.4852 1.4026 1.4849 1.4754 1.4052 1.4878 1.479 1.0958 1.099 1.0989 1.0985 1.0972 1.0978 1.0972 1.0966 1.4982 1.4986 1.0929 1.0937 1.0926 1.093 1.0937 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 14 14 17 15 15 17 16 16 18 3 3 4 5 5 7 6 6 8 11 11 11 12 12 25 11 11 11 13 13 27 1 1 1 12 12 29 2 2 2 13 13 31 1 1 9 2 2 10 21 21 21 33 33 34 22 22 22 36 36 37 1 2 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 18 18 17 19 19 18 20 20 4 11 11 7 12 12 8 13 13 12 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 9 23 23 10 24 24 33 34 35 34 35 35 36 37 38 37 38 38 115.9534 116.0724 115.4831 116.2802 110.4849 115.6754 115.4996 112.5854 115.3191 114.86 112.5483 125.4086 117.1174 117.4462 125.5597 117.2403 117.1562 125.4734 117.6796 116.7881 114.487 112.2544 106.5747 106.984 111.4298 104.7315 115.3424 111.0345 106.8347 107.6225 109.9153 105.678 112.8882 108.2835 109.5146 108.5667 111.8258 105.4257 112.3191 106.8439 107.3562 112.981 110.3105 106.699 126.4502 109.488 124.0615 126.3674 109.6193 124.0007 110.154 109.349 109.6683 108.152 110.426 109.0592 109.8886 109.3581 109.7358 108.3907 110.6665 108.7679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 19 19 22 22 22 20 20 17 17 18 18 14 14 14 18 18 18 14 14 14 17 17 17 17 17 19 19 15 15 15 19 19 19 15 15 15 17 17 17 18 18 20 20 16 16 16 20 20 20 16 16 16 18 18 18 1 1 1 9 9 9 2 2 2 10 10 10 1 1 1 1 1 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 19 19 19 21 21 20 20 20 22 22 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 12 29 30 9 23 13 31 32 10 24 3 4 3 4 12 25 26 12 25 26 13 27 28 13 27 28 5 7 5 7 11 25 26 11 25 26 1 29 30 1 29 30 6 8 6 8 11 27 28 11 27 28 2 31 32 2 31 32 33 34 35 33 34 35 36 37 38 36 37 38 -176.5667 -56.3361 58.139 -0.0019 179.8229 76.9665 -47.4531 -161.6058 0.0036 -178.7398 -29.9923 151.8206 -161.8836 19.9294 74.7066 -163.073 -48.965 -150.7344 -28.5139 85.594 -169.7783 -47.0249 67.7367 56.0581 178.8115 -66.4268 29.9967 -152.2764 164.5379 -17.7353 -161.4872 73.4668 -40.4563 62.6797 -62.3662 -176.2893 -78.4297 161.5021 45.6035 57.485 -62.5833 -178.4819 -29.9935 152.6431 -163.3662 19.2704 77.4383 -47.1131 -161.7367 -148.1342 87.3144 -27.3093 -162.7287 -41.776 77.5493 62.6253 -176.422 -57.0966 -50.9571 -169.682 70.7769 128.8728 10.1479 -109.3932 -57.5033 -176.366 64.4025 123.7172 4.8544 -114.3771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 13016 LenP2D= 40766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.43D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00107 0.00328 0.00540 0.00634 0.00701 0.00841 0.00929 0.01204 0.01270 0.01407 0.01579 0.01670 0.01807 0.02438 0.02765 0.03107 0.03975 0.04246 0.04695 0.06179 0.06269 0.06578 0.06805 0.06829 0.07028 0.07231 0.07409 0.07546 0.07555 0.08434 0.09223 0.09846 0.09909 0.10140 0.11235 0.11419 0.11595 0.12165 0.13589 0.13931 0.14488 0.15240 0.15584 0.15872 0.16053 0.16090 0.16130 0.16601 0.22058 0.23212 0.24037 0.24270 0.24320 0.24748 0.24832 0.24904 0.24996 0.25189 0.25346 0.26123 0.26315 0.26870 0.27725 0.28378 0.29560 0.30543 0.31798 0.32319 0.32468 0.33015 0.33428 0.33600 0.33818 0.33878 0.33909 0.33962 0.34008 0.34105 0.34208 0.34312 0.34372 0.34448 0.34470 0.34516 0.34631 0.34756 0.35597 0.37134 0.37261 0.38593 0.40726 0.41612 0.43377 0.45231 0.47217 0.49021 0.71363 0.79696 0.80671 0.85540 0.86942 0.87465 0.88721 0.88791 0.92337 0.93429 1.57564 RFO step: Lambda=-1.18891299D-08. 1 2 3 0.00095738 0.00000150 0.00000000 0.00000143 0.00000002 0.00000002 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 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 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 2.82363 2.69948 2.81624 2.70061 2.43138 2.42020 2.45051 2.42832 2.43340 2.41698 2.35454 2.35447 2.72716 2.74068 2.78929 2.66492 2.83135 2.72174 2.72070 2.76455 2.73448 2.08569 2.08491 2.08304 2.08786 2.07700 2.08343 2.08436 2.08212 2.84663 2.84576 2.08845 2.07770 2.08282 2.07699 2.08241 2.09028 2.01545 2.03026 2.04086 2.05568 2.16175 1.99157 2.06949 2.21869 2.04030 2.08569 2.15697 2.21150 2.01364 2.05805 2.20033 2.02388 2.05880 2.21346 2.01537 2.05424 1.97232 1.88431 1.92575 1.88340 1.88950 1.90742 2.00362 1.84628 1.91752 1.93145 1.85060 1.91439 1.91034 1.88442 1.89365 1.90361 1.93478 1.93622 1.94124 1.91262 1.83618 1.90379 1.91766 1.95210 2.12803 1.92821 2.22658 2.12773 1.93877 2.21667 1.90523 1.90788 1.94558 1.91055 1.86084 1.93294 1.95730 1.90654 1.90648 1.92698 1.89249 1.87196 2.45967 -1.75342 0.34635 0.00310 3.11778 2.06016 -0.04625 -2.14761 0.02397 -3.12224 -0.26637 2.87575 3.10369 -0.03737 1.50861 -2.69297 -0.60953 -1.87669 0.20492 2.28836 -2.20464 -0.06985 1.99519 1.18257 -2.96582 -0.90079 0.07169 -3.05105 3.13057 0.00782 2.98100 0.89887 -1.16368 -0.06947 -2.15160 2.06904 -1.42982 2.79522 0.65840 1.61705 -0.44109 -2.57792 -0.08687 3.03900 3.03260 -0.12472 1.29572 -0.79234 -2.86719 -1.82276 2.37236 0.29752 -1.91013 0.20147 2.34714 1.20778 -2.96380 -0.81814 -1.24863 2.94521 0.80246 1.86414 -0.22521 -2.36795 -0.27041 -2.41254 1.82805 2.86627 0.72415 -1.31844 -0.00001 0.00003 0.00001 -0.00001 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 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00004 0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00011 -0.00017 0.00007 -0.00001 -0.00002 -0.00001 0.00010 0.00011 0.00017 0.00014 0.00016 0.00011 0.00027 0.00008 0.00006 -0.00007 -0.00009 -0.00009 -0.00011 -0.00010 0.00007 0.00005 0.00005 0.00004 0.00004 0.00003 -0.00012 -0.00012 -0.00013 0.00002 0.00006 0.00005 0.00009 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00003 0.00002 0.00003 0.00002 0.00005 0.00006 0.00005 -0.00006 -0.00003 0.00003 0.00005 0.00004 0.00004 0.00005 -0.00005 -0.00005 -0.00004 0.00028 0.00027 0.00027 0.00037 0.00036 0.00036 0.00011 0.00009 0.00010 0.00012 0.00010 0.00011 -0.00358 -0.00371 -0.00381 -0.00341 -0.00354 -0.00364 -0.00002 0.00010 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00005 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00010 -0.00011 -0.00010 -0.00006 -0.00006 -0.00003 -0.00003 -0.00002 -0.00006 0.00001 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0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00010 -0.00015 0.00007 -0.00011 -0.00014 -0.00011 0.00004 0.00006 0.00014 0.00011 0.00014 0.00004 0.00028 -0.00012 -0.00003 -0.00008 0.00000 -0.00003 -0.00005 -0.00003 -0.00007 -0.00008 -0.00006 -0.00005 -0.00006 -0.00005 -0.00002 -0.00003 -0.00002 0.00006 0.00009 -0.00003 0.00001 -0.00004 -0.00005 -0.00004 0.00006 0.00004 0.00005 -0.00004 -0.00003 -0.00002 -0.00013 -0.00013 -0.00012 -0.00017 -0.00007 -0.00010 0.00000 0.00000 0.00002 -0.00002 -0.00006 -0.00004 -0.00009 0.00030 0.00028 0.00029 0.00037 0.00035 0.00036 -0.00017 -0.00015 -0.00015 -0.00016 -0.00014 -0.00014 -0.00363 -0.00374 -0.00384 -0.00338 -0.00350 -0.00359 2.82360 2.69956 2.81629 2.70058 2.43139 2.42021 2.45048 2.42832 2.43343 2.41696 2.35451 2.35448 2.72715 2.74068 2.78932 2.66488 2.83135 2.72175 2.72075 2.76452 2.73445 2.08569 2.08491 2.08304 2.08786 2.07700 2.08343 2.08436 2.08212 2.84664 2.84576 2.08844 2.07771 2.08282 2.07701 2.08236 2.09031 2.01545 2.03022 2.04088 2.05569 2.16171 1.99155 2.06949 2.21870 2.04029 2.08566 2.15700 2.21148 2.01366 2.05805 2.20034 2.02390 2.05877 2.21347 2.01538 2.05421 1.97233 1.88434 1.92575 1.88337 1.88950 1.90743 2.00359 1.84627 1.91750 1.93147 1.85062 1.91441 1.91031 1.88443 1.89368 1.90360 1.93478 1.93622 1.94127 1.91257 1.83618 1.90382 1.91764 1.95210 2.12802 1.92818 2.22663 2.12774 1.93878 2.21666 1.90522 1.90789 1.94560 1.91054 1.86085 1.93292 1.95727 1.90656 1.90648 1.92708 1.89234 1.87203 2.45955 -1.75355 0.34624 0.00315 3.11784 2.06030 -0.04614 -2.14747 0.02401 -3.12197 -0.26648 2.87572 3.10361 -0.03737 1.50858 -2.69302 -0.60956 -1.87675 0.20484 2.28830 -2.20470 -0.06990 1.99514 1.18255 -2.96585 -0.90081 0.07174 -3.05096 3.13054 0.00783 2.98097 0.89882 -1.16372 -0.06941 -2.15156 2.06909 -1.42986 2.79519 0.65837 1.61692 -0.44122 -2.57804 -0.08704 3.03893 3.03250 -0.12472 1.29572 -0.79232 -2.86721 -1.82282 2.37232 0.29743 -1.90983 0.20175 2.34742 1.20815 -2.96345 -0.81778 -1.24880 2.94506 0.80231 1.86398 -0.22535 -2.36809 -0.27404 -2.41628 1.82422 2.86289 0.72065 -1.32204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.007347 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.670534e-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 1 1 2 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 19 21 20 22 14 14 15 16 15 16 21 22 14 17 18 15 17 19 16 18 20 25 26 27 28 29 30 31 32 23 24 33 34 35 36 37 38 1.4942 1.4285 1.4903 1.4291 1.2866 1.2807 1.2968 1.285 1.2877 1.279 1.246 1.2459 1.4432 1.4503 1.476 1.4102 1.4983 1.4403 1.4397 1.4629 1.447 1.1037 1.1033 1.1023 1.1048 1.0991 1.1025 1.103 1.1018 1.5064 1.5059 1.1052 1.0995 1.1022 1.0991 1.102 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 14 14 17 15 15 17 16 16 18 3 3 4 5 5 7 6 6 8 11 11 11 12 12 25 11 11 11 13 13 27 1 1 1 12 12 29 2 2 2 13 13 31 1 1 9 2 2 10 21 21 21 33 33 34 22 22 22 36 36 37 1 2 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 18 18 17 19 19 18 20 20 4 11 11 7 12 12 8 13 13 12 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 9 23 23 10 24 24 33 34 35 34 35 35 36 37 38 37 38 38 115.4769 116.3251 116.9328 117.7819 123.8591 114.1083 118.573 127.1215 116.9005 119.5011 123.5854 126.7095 115.373 117.9174 126.0695 115.9599 117.9606 126.8216 115.4722 117.6991 113.0058 107.963 110.3376 107.9106 108.2602 109.2873 114.7991 105.7839 109.8656 110.664 106.0313 109.6866 109.4544 107.9691 108.4981 109.069 110.8548 110.9372 111.2251 109.5849 105.2053 109.0791 109.8738 111.8471 121.9269 110.4784 127.5739 121.9099 111.0836 127.0059 109.1617 109.3135 111.4735 109.4665 106.618 110.7495 112.1452 109.2365 109.2333 110.4077 108.4317 107.2553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 19 19 22 22 22 20 20 17 17 18 18 14 14 14 18 18 18 14 14 14 17 17 17 17 17 19 19 15 15 15 19 19 19 15 15 15 17 17 17 18 18 20 20 16 16 16 20 20 20 16 16 16 18 18 18 1 1 1 9 9 9 2 2 2 10 10 1 1 1 1 1 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 19 19 19 21 21 20 20 20 22 22 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 12 29 30 9 23 13 31 32 10 24 3 4 3 4 12 25 26 12 25 26 13 27 28 13 27 28 5 7 5 7 11 25 26 11 25 26 1 29 30 1 29 30 6 8 6 8 11 27 28 11 27 28 2 31 32 2 31 32 33 34 35 33 34 35 36 37 38 36 37 140.9286 -100.4634 19.8442 0.1778 178.6356 118.0385 -2.6502 -123.0488 1.3731 -178.8913 -15.2617 164.7686 177.8284 -2.1413 86.4369 -154.2959 -34.9234 -107.5262 11.741 131.1135 -126.3168 -4.0018 114.3157 67.756 -169.929 -51.6115 4.1073 -174.8126 179.3682 0.4483 170.799 51.5015 -66.6739 -3.9801 -123.2775 118.547 -81.9226 160.1546 37.7233 92.6503 -25.2725 -147.7038 -4.9773 174.1217 173.7552 -7.1457 74.2393 -45.3979 -164.2778 -104.4365 135.9263 17.0464 -109.4424 11.5436 134.481 69.2008 -169.8132 -46.8758 -71.5412 168.7481 45.9777 106.8073 -12.9034 -135.6738 -15.4936 -138.2282 104.7398 164.2253 41.4907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.1197999999999 AuxInfo=1/0/N:23,24,17,18,19,20,21,22,11,12,13,14,15,16,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)/CRV:7.3,8.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1/rA:38OOO1O1O1O1O1O1O1O1NNNNNNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3s4s11;s5s7s12;s6s8s13;s11s12;s11s13;s1s12;s2s13;s1s9;s2s10;s21;s22;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.187042 0.000000 4.904897 5.957721 0.000000 5.722310 5.355403 2.197533 0.000000 4.107205 5.703796 3.929949 5.603076 0.000000 3.380277 4.685798 4.828315 4.255484 6.269957 0.000000 3.204433 6.809384 4.751989 6.534675 2.199449 6.115316 0.000000 4.211109 3.981207 6.577179 5.821369 7.245270 2.198770 7.216931 0.000000 2.309851 7.005277 6.132558 6.777415 6.131677 3.636218 4.732274 4.661328 0.000000 4.138515 2.309341 6.669228 6.689956 5.242662 4.949066 5.822003 4.048753 6.031433 0.000000 3.562306 4.027824 2.259016 2.262905 4.056599 2.944127 4.744747 4.387396 4.999441 4.746403 0.000000 2.430188 5.256624 2.882476 4.358947 2.254790 4.250934 2.253950 5.599144 4.198590 4.913582 2.500115 0.000000 3.639998 2.428035 4.766633 4.117289 5.449317 2.262547 5.959453 2.251838 5.003515 3.152158 2.512173 4.069296 0.000000 4.719200 5.080397 1.236467 1.236417 4.441517 3.955285 5.299850 5.603387 5.949065 6.047380 1.409202 3.143289 3.780082 0.000000 3.107642 5.854747 3.786904 5.499489 1.236581 5.551434 1.236780 6.670615 4.974253 5.196935 3.744123 1.402570 5.124094 4.272428 0.000000 3.556336 3.676788 5.345483 4.653919 6.300793 1.236812 6.370753 1.236744 4.254113 3.982200 3.177485 4.559280 1.405241 4.378660 5.730706 0.000000 2.911418 3.914014 2.698630 3.530902 2.696922 3.750069 3.524681 4.853638 4.857574 4.058375 1.488000 1.484867 2.939748 2.450377 2.444734 3.778013 0.000000 4.169621 2.955372 3.562193 2.679914 5.064969 2.701969 5.881231 3.524138 5.575651 4.176281 1.485169 3.731348 1.487841 2.458636 4.875347 2.444719 2.442672 0.000000 1.440661 5.725466 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1.25608 1.20143 0.99268 0.45197 0.37980 0.12144 1.13267 0.85883 0.98991 0.91279 0.91390 1.20895 1.20509 0.19300 0.36800 0.36098 1.13264 0.85888 0.98606 0.90852 1.21541 1.13333 0.98877 0.34851 0.34443 0.26112 1.13264 0.85889 0.98528 0.90758 1.18346 0.97454 1.18061 0.38140 0.24032 0.34457 1.13266 0.85884 0.98718 0.92396 0.98359 1.29999 1.04641 0.23070 0.38925 0.29862 1.13265 0.85886 0.98737 0.91083 1.01239 1.07050 1.25154 0.28623 0.27813 0.38120 1.13265 0.85887 0.98570 0.91582 1.06261 1.07363 1.19914 0.27961 0.28340 0.38572 1.13250 0.85917 0.97755 0.84406 1.10459 1.24826 1.03999 0.32118 0.40656 0.27965 1.13251 0.85914 0.97808 0.84846 1.01028 1.08194 1.29705 0.35366 0.21592 0.42468 1.15941 0.83071 0.84067 0.74135 0.95522 1.05733 0.98737 0.08538 0.26322 0.10724 1.15942 0.83069 0.84463 0.73939 1.02409 1.03123 0.94857 0.17289 0.14237 0.13391 1.15941 0.83071 0.84341 0.72301 1.03378 0.88958 1.08145 0.17108 0.03323 0.27580 1.15956 0.83068 0.91369 0.47011 0.98850 0.97108 1.00228 0.11198 0.24399 0.18629 1.15955 0.83069 0.91381 0.46741 1.00588 0.99053 0.96625 0.20822 0.11349 0.20693 1.15956 0.83068 0.91481 0.46748 0.99255 0.98556 0.98430 0.10825 0.19452 0.22799 1.17424 0.81418 0.73306 0.69951 0.83585 1.00184 0.80303 0.06918 0.20049 0.06317 1.17427 0.81421 0.73734 0.66961 0.78493 0.84449 1.00323 0.02969 0.08733 0.22148 1.17431 0.81420 0.74951 0.62770 0.90951 0.74870 0.94671 0.12854 0.04378 0.15343 1.17434 0.81418 0.75283 0.62647 0.82811 0.94304 0.82473 0.07828 0.17491 0.11234 1.17458 0.81406 0.81414 0.18647 0.84840 0.80724 0.81295 0.08199 0.05954 0.10226 1.17459 0.81401 0.81522 0.19551 0.73463 0.89357 0.84079 0.14146 0.06413 0.04480 1.17412 0.81429 0.72838 0.70844 0.90282 0.92800 0.93631 0.16833 0.19035 0.20147 1.17412 0.81431 0.72863 0.70756 0.94832 0.91292 0.90628 0.20587 0.17838 0.17006 0.50834 0.17684 0.50773 0.19006 0.50649 0.17757 0.51028 0.21002 0.50758 0.20619 0.50605 0.19477 0.50393 0.19222 0.51582 0.21065 0.50736 0.24259 0.50728 0.24402 0.50684 0.24094 0.50627 0.23968 0.50597 0.23363 0.50667 0.24511 -7.8817 2.3386 -1.8594 8.4290 -139.6078 -152.6926 -152.0797 -11.7429 4.9110 0.6685 8.5189 -4.5659 -3.9530 -11.7429 4.9110 0.6685 -66.4201 -17.0281 -11.6231 -30.8599 16.4180 19.7934 -46.7561 5.9951 -56.5515 13.3853 -3523.4635 -3069.3939 -2348.9299 -26.7068 87.8825 40.6405 43.0360 84.2873 -49.3779 -1237.5088 -1011.1171 -1008.6178 9.8219 -46.9068 -87.4573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.1197999999999 AuxInfo=1/0/N:23,24,17,18,19,20,21,22,11,12,13,14,15,16,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)/CRV:7.3,8.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1/rA:38OOO1O1O1O1O1O1O1O1NNNNNNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3s4s11;s5s7s12;s6s8s13;s11s12;s11s13;s1s12;s2s13;s1s9;s2s10;s21;s22;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.446168 0.000000 4.557372 5.677926 0.000000 5.176473 5.715591 2.294697 0.000000 4.259552 3.911809 4.681177 6.157046 0.000000 3.225074 4.452589 4.167760 3.235445 6.288538 0.000000 3.164157 4.470998 5.134652 6.725881 2.303477 6.031770 0.000000 3.177804 3.729555 6.041395 5.323167 6.634116 2.292848 6.168911 0.000000 2.339997 5.666055 5.772168 6.738677 5.640622 4.788333 3.712738 4.792991 0.000000 3.645452 2.340303 7.368614 7.431831 5.356556 5.238828 5.003319 3.577010 5.274956 0.000000 3.544093 3.576175 2.308555 2.335303 4.039337 2.995667 4.758790 4.349275 5.528728 5.453217 0.000000 2.395947 3.461791 3.122341 4.452267 2.295926 4.180522 2.312950 4.881740 3.991313 4.805720 2.459012 0.000000 3.278929 2.424108 4.633579 3.891585 5.183035 2.305519 5.511185 2.328216 5.518839 3.780607 2.475939 3.695762 0.000000 4.340585 5.007560 1.286630 1.280716 4.933439 3.271847 5.510796 5.172740 5.928183 6.772036 1.443153 3.251224 3.610082 0.000000 3.138968 3.780479 4.259290 5.783294 1.296751 5.495184 1.287699 5.852365 4.353168 4.904080 3.715784 1.410217 4.745585 4.547237 0.000000 2.930501 3.453237 4.864895 4.062330 5.976893 1.285012 5.782610 1.279009 4.823531 4.074918 3.159269 4.108293 1.439732 3.924041 5.258465 0.000000 3.412586 3.261014 2.674499 3.614494 2.599271 4.098997 3.627383 5.031641 5.323745 5.190345 1.450304 1.498285 3.224866 2.466194 2.441241 4.032704 0.000000 3.965198 3.166927 3.645067 2.736700 4.963999 2.660354 5.704270 3.632216 6.151745 5.017476 1.476031 3.548521 1.462938 2.499421 4.710619 2.473644 2.582137 0.000000 1.494199 4.051515 3.318902 4.476003 3.608306 3.517242 2.705851 4.282478 2.745657 4.859576 2.941501 1.440282 3.761846 3.440546 2.450714 3.637125 2.631340 3.889668 0.000000 3.731893 1.490292 5.768392 5.229999 5.151930 3.626774 5.586111 2.753783 5.994564 2.762749 3.516068 4.192220 1.447026 4.836755 4.885900 2.493700 3.803345 2.564398 4.470432 0.000000 1.428504 4.587848 5.647565 6.322760 5.279381 4.056210 3.637513 3.691614 1.245968 4.101358 4.915924 3.595318 4.487390 5.554127 4.063186 3.829939 4.782888 5.307170 2.471746 4.840329 0.000000 3.416929 1.429099 6.614153 6.872291 4.209127 5.177178 4.219764 3.999219 5.288112 1.245930 4.710539 3.945279 3.477916 6.090037 3.925977 4.111550 4.224126 4.447721 4.324896 2.480373 4.194856 0.000000 2.411526 4.665600 6.869239 7.198614 6.225661 4.461331 4.713323 3.292125 2.471963 3.476357 5.773047 4.733399 4.675955 6.568315 5.130758 3.921390 5.746373 5.808976 3.790490 4.736586 1.506374 4.011734 0.000000 3.966135 2.420421 6.895791 7.578298 3.450539 6.266157 3.526711 5.356296 5.519704 2.465510 5.278810 3.937739 4.659717 6.613941 3.382319 5.350110 4.391841 5.353446 4.566972 3.799656 4.649032 1.505911 4.710981 0.000000 3.738235 2.494128 3.727849 4.336117 2.444388 4.539531 3.832207 5.041157 5.828992 4.634480 2.075779 2.116629 3.081482 3.341692 2.627341 4.169720 1.103699 2.629230 3.327585 3.250281 5.122349 3.558626 5.866456 3.702732 0.000000 4.340735 4.232401 2.427468 3.774585 2.604087 4.957651 3.968771 6.095875 6.015499 6.213823 2.105435 2.120849 4.237913 2.594266 2.746457 5.044200 1.103286 3.360825 3.305762 4.827966 5.639864 5.180846 6.717879 5.142085 1.799949 0.000000 4.628741 4.199785 3.737049 2.150966 5.942243 2.479318 6.598386 3.870917 6.651808 5.884793 2.068542 4.372080 2.119759 2.459389 5.635336 2.668178 3.430425 1.102299 4.506175 3.367276 5.872464 5.442862 6.362338 6.421464 3.650001 4.055454 0.000000 4.740334 3.075199 4.267953 3.420496 4.962946 3.724413 6.084556 4.368192 7.009872 5.175099 2.123133 4.036179 2.062430 3.189643 4.988058 3.354792 2.837065 1.104849 4.669155 2.594299 6.119760 4.484906 6.548815 5.308733 2.518708 3.474164 1.804521 0.000000 2.110439 4.523244 2.633614 3.579235 4.357834 2.846886 3.750216 4.169770 3.256231 5.494597 2.550675 2.077691 3.613494 2.677762 3.339607 3.327889 2.751594 3.527957 1.099101 4.632022 3.039286 5.023810 4.288835 5.459780 3.622277 3.353422 3.902514 4.451055 0.000000 2.119781 4.951541 3.829267 5.295581 3.873793 4.423517 2.425233 5.137322 2.271759 5.507497 3.938687 2.102505 4.846772 4.240443 2.619745 4.618748 3.472853 4.977725 1.102503 5.489095 2.502744 5.014157 3.981617 5.028040 4.190866 3.934784 5.558850 5.741907 1.813717 0.000000 3.827089 2.130629 6.556660 5.974692 5.889566 3.809896 5.978813 2.248327 5.890534 2.252658 4.394569 4.840646 2.086602 5.641318 5.483471 2.535790 4.705665 3.452601 4.867171 1.102997 4.666969 2.506028 4.230308 3.995251 4.221669 5.773567 4.103957 3.625706 5.068604 5.811424 0.000000 4.790005 2.072749 6.245226 5.494719 5.636636 4.338005 6.409324 3.614578 7.078714 3.516249 3.936924 4.940778 2.095678 5.228437 5.589333 3.296538 4.270747 2.784576 5.394758 1.101810 5.936712 3.174788 5.818940 4.372649 3.574928 5.176518 3.489466 2.403012 5.492724 6.437533 1.826222 0.000000 2.758195 4.827663 6.888791 6.879011 6.838008 3.871857 5.534439 2.540232 3.093905 3.744613 5.709504 5.138042 4.349939 6.434278 5.770772 3.351139 5.954091 5.548570 4.133993 4.549003 2.140891 4.390087 1.105158 5.352370 6.099086 6.968114 5.946994 6.349442 4.374497 4.493686 3.941543 5.596056 0.000000 3.347688 5.666217 7.744264 8.176298 6.980746 5.430988 5.232301 4.264749 2.640077 4.246970 6.806082 5.595837 5.772846 7.536747 5.853705 4.968145 6.719896 6.898665 4.595641 5.795142 2.138585 4.864817 1.099473 5.402193 6.863295 7.646580 7.431589 7.645197 5.122894 4.566435 5.227807 6.865705 1.800024 0.000000 2.596420 3.959726 7.115132 7.414487 5.867209 4.767236 4.575146 3.286583 3.256261 2.450503 5.741758 4.680885 4.433039 6.737566 4.921231 3.966347 5.590101 5.655841 4.044282 4.169011 2.167842 3.096974 1.102181 3.834664 5.503814 6.599241 6.338054 6.239217 4.671526 4.365560 3.607954 5.208631 1.769998 1.811711 0.000000 4.425438 2.474673 6.577020 7.336161 2.793780 6.500443 3.569690 5.889005 6.118120 3.332486 5.003541 3.774535 4.756219 6.333575 3.121079 5.666308 3.964854 5.168902 4.716114 3.959703 5.314953 2.173385 5.580764 1.099094 3.148611 4.558188 6.269099 4.961721 5.555376 5.221587 4.419600 4.348869 6.173300 6.335055 4.782262 0.000000 4.879143 3.257132 7.997005 8.646533 4.352709 7.201272 4.340049 6.049792 6.229434 2.716655 6.355109 5.018621 5.552601 7.705567 4.363266 6.207134 5.481078 6.336796 5.588277 4.529078 5.370215 2.139058 5.211274 1.101963 4.745350 6.202713 7.395266 6.230373 6.504665 5.975093 4.558101 5.006967 5.889637 5.761910 4.234072 1.807482 0.000000 3.463504 3.043466 6.624998 7.557531 3.177167 6.200534 2.617161 5.443094 4.675266 2.902980 5.300011 3.524677 4.949196 6.511807 2.809571 5.427388 4.335435 5.612722 3.992145 4.352375 3.962872 2.142131 4.212320 1.106129 3.893252 5.044862 6.648859 5.747781 4.996221 4.250941 4.510021 5.091773 5.012035 4.804357 3.482249 1.788938 1.777913 0.000000 0.2762346 0.2285462 0.2017522 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= 261 261 261 261 261 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 13255 LenP2D= 41998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.56D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 260 260 260 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1391.05071897328 -1389.73101036328 1.319708609996 -1389.35035544206 0.380654921217 -1388.92031817770 0.430037264358 -1388.92041478127 -0.000096603568 -1386.62592061804 2.294494163231 -1386.49128108832 0.134639529724 -1368.94394243921 17.547338649111 -1389.75090929175 -20.806966852539 -1382.76289513950 6.988014152243 -1391.52718487433 -8.764289734829 -1391.48909709692 0.038087777413 -1391.46793249832 0.021164598595 -1392.00590910716 -0.537976608834 -1392.00629080568 -0.000381698526 -1392.01380054401 -0.007509738325 -1392.01523099120 -0.001430447186 -1392.01557110851 -0.000340117313 -1392.01560879515 -0.000037686641 -1392.01561138960 -0.000002594450 -1392.01561419938 -0.000002809782 -1392.01561790441 -0.000003705026 -1392.01562213631 -0.000004231905 -1392.01562422860 -0.000002092284 -1392.01562448780 -0.000000259203 -1392.01562452084 -0.000000033042 -1392.01562452282 -0.000000001984 -1392.01562452456 -0.000000001738 -1392.01562452478 -0.000000000214 -1392.01562452478 -0.000000000004 -1392.01562452 30 1.388223672745e+03 -8.077806318030e+03 2.890805979357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.10089454e+00 9.20078882e-01 -7.31549938e-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 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009359124 0.025056345 -0.020938693 -0.001730071 0.018556879 0.032656280 0.055581168 0.011438631 -0.022866576 -0.041128402 0.025364171 0.051343018 -0.020686981 0.056614358 -0.031770498 0.051316386 0.004017781 0.034543053 0.041876843 -0.043773702 -0.016784042 -0.049469771 -0.046013331 -0.006627005 0.030282949 -0.001160405 0.028080531 0.007934552 -0.037648974 0.007296886 -0.014158571 -0.037674457 -0.032744631 -0.027425246 -0.032729495 0.034959735 0.002228985 0.038496784 -0.017685951 -0.006948646 -0.018282345 -0.012777407 -0.005414397 -0.003656769 0.017427254 0.001428293 0.012325825 -0.013056350 0.009177829 0.020726925 -0.006876744 -0.002037981 0.001792831 0.018700663 0.028850678 0.014751623 0.021020647 -0.017949518 -0.013275427 0.001538103 -0.029564836 -0.027269035 -0.014918574 0.004683088 0.020149432 -0.040750054 -0.004839632 -0.005178831 0.003347955 -0.001368977 -0.002558127 -0.006429559 -0.010447812 -0.007620031 0.009744402 0.012130753 0.003301370 -0.005711985 0.008675193 0.002216498 0.006238896 -0.010255850 -0.001590944 -0.007863430 -0.003749558 0.005798698 0.004195576 0.002907375 0.004684897 -0.005857320 0.009396116 -0.008768687 0.004722586 -0.002733071 0.008703076 0.001068454 -0.005695296 0.003225536 -0.005561093 0.001189072 -0.003875507 0.001695050 -0.001601471 0.000095723 -0.007908915 -0.004099951 0.007391304 0.000650695 0.001820235 -0.001957592 -0.002831150 0.001185647 0.008324973 0.000730193 0.056614358 0.020675411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1392.08765963186 -1392.08766670098 -0.000007069117 -1392.08766481691 0.000001884064 -1392.08766671350 -0.000001896582 -1392.08766680723 -0.000000093738 -1392.08766680914 -0.000000001910 -1392.08766680997 -0.000000000825 -1392.08766681006 -0.000000000091 -1392.08766681005 0.000000000011 -1392.08766681 9 1.386533255467e+03 -8.215336474255e+03 2.961329276397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.841569 -18.838127 -18.836427 -18.835112 -18.833801 -18.821553 -18.819134 -18.818573 -18.795590 -18.775696 -14.270721 -14.269014 -14.254690 -14.126566 -14.123149 -14.113980 -10.064592 -10.044063 -10.040591 -10.035812 -10.031837 -10.018833 -9.926388 -9.906536 -1.165081 -1.162338 -1.147202 -1.040683 -1.020960 -1.004320 -1.002095 -0.982640 -0.975329 -0.961240 -0.948904 -0.926155 -0.904793 -0.751155 -0.740301 -0.738775 -0.726267 -0.697011 -0.680653 -0.630550 -0.594416 -0.570063 -0.561084 -0.553344 -0.547635 -0.534793 -0.531317 -0.526926 -0.516862 -0.507078 -0.498407 -0.495503 -0.484790 -0.475445 -0.467112 -0.463997 -0.456621 -0.453433 -0.449548 -0.438302 -0.435300 -0.433223 -0.428416 -0.412837 -0.409567 -0.393136 -0.383273 -0.366869 -0.359032 -0.347798 -0.339152 -0.331880 -0.323266 -0.311740 -0.304788 -0.302319 -0.299487 -0.297596 -0.288115 -0.287401 -0.284421 -0.279810 -0.275117 -0.272736 -0.271762 -0.262968 -0.259481 -0.240520 -0.144975 -0.142403 -0.128909 -0.078947 -0.057644 -0.027267 -0.018612 0.002181 0.020620 0.030695 0.037259 0.042355 0.057208 0.063989 0.070372 0.074853 0.090072 0.091102 0.102540 0.105225 0.109904 0.120562 0.123467 0.125904 0.130336 0.134881 0.139393 0.148585 0.152121 0.157125 0.161207 0.166356 0.171008 0.173471 0.180261 0.181521 0.187769 0.192783 0.197471 0.199838 0.219862 0.224122 0.231332 0.236964 0.243153 0.260295 0.275756 0.277679 0.278577 0.285209 0.302382 0.310181 0.313406 0.329057 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0.19381 1.15972 0.83062 0.91450 0.51724 0.97417 0.94490 0.97400 0.16483 0.15239 0.19750 1.17431 0.81426 0.74518 0.64502 0.97918 0.85663 0.78887 0.16592 0.09361 0.04213 1.17429 0.81427 0.74101 0.66650 0.78450 0.84426 1.00374 0.04248 0.10212 0.21103 1.17438 0.81422 0.75227 0.64037 0.85730 0.74616 0.98052 0.10421 0.01792 0.18417 1.17438 0.81421 0.75097 0.64974 0.83936 1.04944 0.69640 0.08673 0.21437 0.02431 1.17475 0.81400 0.81890 0.22514 0.90698 0.79290 0.70572 0.03145 0.05092 0.14856 1.17476 0.81399 0.82089 0.22339 0.76039 0.79795 0.84351 0.12080 0.05438 0.03908 1.17414 0.81430 0.72461 0.74154 0.89037 0.91757 0.94842 0.14718 0.18551 0.21972 1.17414 0.81433 0.72630 0.72921 0.92740 0.95562 0.87359 0.19348 0.20995 0.15204 0.50284 0.21041 0.50402 0.19008 0.49699 0.19351 0.50940 0.23229 0.50842 0.23496 0.49763 0.19411 0.49425 0.20857 0.51194 0.23455 0.49824 0.23071 0.50467 0.24986 0.50048 0.22266 0.50398 0.23729 0.50218 0.24103 0.49732 0.22486 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 O O O O O O O O O O N N N N N N C C C C C C C C H H H H H H H H H H H H H H -0.288563 -0.282464 -0.177867 -0.175684 -0.212305 -0.182978 -0.193938 -0.189620 -0.234713 -0.243697 -0.045439 -0.001787 0.016154 0.155624 0.123053 0.170125 -0.305137 -0.384213 -0.271523 -0.299895 0.330686 0.350882 -0.763359 -0.756083 0.286746 0.305898 0.309504 0.258315 0.256623 0.308266 0.297179 0.253518 0.271047 0.245471 0.276858 0.258723 0.256786 0.277811 0.00000 -2.31651524e+00 1.63782676e+00 -5.27098083e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8880 4.1629 -0.1340 7.2122 -143.8129 -142.3043 -155.3908 -8.0009 -0.5922 2.7911 3.3564 4.8650 -8.2214 -8.0009 -0.5922 2.7911 20.1396 19.5867 -38.8022 -11.5380 41.0222 22.7516 -31.7567 -16.9002 11.2561 -14.6325 -2370.2414 -2500.5362 -3206.6508 -268.6337 -103.8546 -147.2324 -233.0747 11.9036 -299.3725 -949.7041 -961.3021 -1030.8983 -141.0414 -26.6239 -154.4230 0 -1392.0876668 4.745E-9 9.551E-6 2.4953995,3.6170435,-6.112443,-5.9485078,-0.4402756,2.0750835 C01 [X(C8H14N6O10)] -2.3165152 1.6378268 -0.0527098 @ -0.000006449 0.000040234 0.000007212 0.000007591 -0.000001016 -0.000008799 0.000009422 -0.000006401 -0.000002256 0.000009653 -0.000002501 0.000002408 -0.000001847 -0.000004948 -0.000002080 0.000009539 -0.000000776 -0.000002494 -0.000004662 -0.000005203 -0.000003525 0.000003131 0.000007980 0.000000157 -0.000018411 0.000007861 -0.000003674 -0.000004397 -0.000010881 0.000002227 0.000017750 -0.000010383 -0.000000169 0.000002867 0.000000855 -0.000025019 0.000000750 0.000018011 -0.000005082 0.000004759 0.000013191 -0.000009866 -0.000004800 -0.000000024 0.000004698 0.000000281 -0.000012586 0.000015809 -0.000005677 0.000005264 -0.000002431 -0.000018979 0.000003799 0.000003939 -0.000007970 -0.000018000 -0.000000388 0.000000023 -0.000001053 0.000015357 0.000026898 -0.000045106 -0.000003780 -0.000007827 0.000020559 0.000015674 -0.000010386 0.000006881 0.000000788 -0.000003627 -0.000001155 -0.000003907 0.000002806 -0.000001945 -0.000001852 0.000003359 -0.000001700 -0.000004253 0.000009081 0.000000604 0.000000107 0.000009027 0.000000915 -0.000001916 0.000003483 0.000000121 -0.000004055 0.000000976 -0.000000829 -0.000004453 0.000000652 0.000001293 0.000004210 0.000002617 0.000002284 0.000004981 -0.000002061 0.000001746 0.000002246 -0.000005647 -0.000001491 0.000000646 -0.000006393 -0.000001164 0.000004412 -0.000005818 -0.000001240 -0.000002690 -0.000006298 -0.000002873 0.000003248 -0.000003415 -0.000000324 0.000004571 340.1197999999999 AuxInfo=1/0/N:23,24,17,18,19,20,21,22,11,12,13,14,15,16,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)/CRV:7.3,8.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1/rA:38OOO1O1O1O1O1O1O1O1NNNNNNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3s4s11;s5s7s12;s6s8s13;s11s12;s11s13;s1s12;s2s13;s1s9;s2s10;s21;s22;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000084237 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C8H14N6O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.1197999999999 0 1 AuxInfo=1/0/N:23,24,17,18,19,20,21,22,11,12,13,14,15,16,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)/CRV:7.3,8.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1/rA:38OOO1O1O1O1O1O1O1O1NNNNNNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3s4s11;s5s7s12;s6s8s13;s11s12;s11s13;s1s12;s2s13;s1s9;s2s10;s21;s22;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30055.inp" -scrdir="/scratch/" chk=000084237-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000084237 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 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000271 0.000072 0.123903 0.027958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.250376e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2475.3863969733 268 632 268 92 92 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 38 38 38 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 0 340.1197999999999 AuxInfo=1/0/N:23,24,17,18,19,20,21,22,11,12,13,14,15,16,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)/CRV:7.3,8.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1/rA:38OOO1O1O1O1O1O1O1O1NNNNNNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3s4s11;s5s7s12;s6s8s13;s11s12;s11s13;s1s12;s2s13;s1s9;s2s10;s21;s22;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.446167 0.000000 4.557373 5.677925 0.000000 5.176473 5.715590 2.294697 0.000000 4.259551 3.911809 4.681177 6.157046 0.000000 3.225075 4.452588 4.167760 3.235445 6.288537 0.000000 3.164156 4.470998 5.134651 6.725881 2.303477 6.031770 0.000000 3.177804 3.729555 6.041394 5.323167 6.634116 2.292848 6.168910 0.000000 2.339997 5.666054 5.772168 6.738677 5.640622 4.788333 3.712738 4.792990 0.000000 3.645451 2.340304 7.368614 7.431832 5.356557 5.238828 5.003320 3.577010 5.274957 0.000000 3.544094 3.576175 2.308555 2.335303 4.039337 2.995667 4.758790 4.349275 5.528728 5.453218 0.000000 2.395948 3.461791 3.122340 4.452267 2.295925 4.180522 2.312950 4.881740 3.991313 4.805721 2.459013 0.000000 3.278928 2.424107 4.633579 3.891585 5.183035 2.305518 5.511185 2.328215 5.518838 3.780607 2.475939 3.695762 0.000000 4.340585 5.007560 1.286630 1.280716 4.933439 3.271846 5.510795 5.172740 5.928183 6.772037 1.443153 3.251224 3.610082 0.000000 3.138967 3.780478 4.259289 5.783293 1.296751 5.495184 1.287699 5.852365 4.353168 4.904080 3.715785 1.410217 4.745584 4.547237 0.000000 2.930501 3.453237 4.864894 4.062329 5.976892 1.285011 5.782610 1.279009 4.823531 4.074918 3.159269 4.108293 1.439732 3.924041 5.258464 0.000000 3.412586 3.261013 2.674499 3.614494 2.599270 4.098996 3.627383 5.031641 5.323745 5.190345 1.450305 1.498285 3.224866 2.466194 2.441241 4.032703 0.000000 3.965198 3.166927 3.645067 2.736700 4.963999 2.660353 5.704270 3.632216 6.151745 5.017476 1.476030 3.548521 1.462938 2.499420 4.710618 2.473644 2.582137 0.000000 1.494200 4.051514 3.318902 4.476003 3.608306 3.517242 2.705850 4.282478 2.745657 4.859576 2.941502 1.440283 3.761846 3.440546 2.450713 3.637125 2.631340 3.889668 0.000000 3.731893 1.490292 5.768392 5.229999 5.151930 3.626774 5.586111 2.753783 5.994564 2.762748 3.516068 4.192220 1.447026 4.836755 4.885899 2.493701 3.803344 2.564398 4.470432 0.000000 1.428504 4.587847 5.647565 6.322760 5.279381 4.056211 3.637513 3.691613 1.245968 4.101358 4.915925 3.595318 4.487389 5.554127 4.063185 3.829938 4.782887 5.307170 2.471746 4.840329 0.000000 3.416928 1.429099 6.614153 6.872292 4.209127 5.177178 4.219764 3.999219 5.288112 1.245930 4.710540 3.945280 3.477916 6.090037 3.925977 4.111550 4.224126 4.447721 4.324896 2.480372 4.194856 0.000000 2.411526 4.665600 6.869238 7.198613 6.225661 4.461331 4.713323 3.292125 2.471963 3.476358 5.773047 4.733400 4.675955 6.568315 5.130758 3.921389 5.746373 5.808976 3.790490 4.736585 1.506374 4.011734 0.000000 3.966135 2.420421 6.895791 7.578298 3.450539 6.266156 3.526711 5.356295 5.519704 2.465510 5.278810 3.937739 4.659716 6.613941 3.382318 5.350109 4.391841 5.353445 4.566971 3.799655 4.649032 1.505911 4.710981 0.000000 3.738234 2.494128 3.727848 4.336117 2.444388 4.539531 3.832207 5.041156 5.828992 4.634480 2.075778 2.116629 3.081482 3.341691 2.627341 4.169719 1.103698 2.629230 3.327585 3.250280 5.122348 3.558627 5.866456 3.702732 0.000000 4.340734 4.232400 2.427467 3.774584 2.604087 4.957650 3.968771 6.095874 6.015499 6.213823 2.105435 2.120849 4.237912 2.594266 2.746457 5.044199 1.103286 3.360825 3.305762 4.827966 5.639863 5.180846 6.717879 5.142085 1.799948 0.000000 4.628740 4.199784 3.737049 2.150966 5.942242 2.479317 6.598385 3.870917 6.651807 5.884793 2.068541 4.372080 2.119759 2.459389 5.635335 2.668177 3.430424 1.102298 4.506174 3.367276 5.872463 5.442862 6.362337 6.421464 3.650001 4.055453 0.000000 4.740333 3.075199 4.267953 3.420496 4.962945 3.724413 6.084556 4.368191 7.009872 5.175099 2.123132 4.036179 2.062430 3.189643 4.988057 3.354792 2.837065 1.104849 4.669154 2.594299 6.119759 4.484906 6.548815 5.308733 2.518708 3.474163 1.804521 0.000000 2.110439 4.523243 2.633614 3.579235 4.357833 2.846886 3.750215 4.169769 3.256231 5.494597 2.550675 2.077691 3.613493 2.677763 3.339606 3.327889 2.751593 3.527956 1.099101 4.632021 3.039286 5.023809 4.288834 5.459779 3.622276 3.353421 3.902513 4.451055 0.000000 2.119782 4.951540 3.829268 5.295581 3.873793 4.423518 2.425233 5.137322 2.271759 5.507498 3.938688 2.102505 4.846772 4.240444 2.619745 4.618747 3.472854 4.977725 1.102503 5.489094 2.502744 5.014158 3.981617 5.028039 4.190866 3.934785 5.558850 5.741907 1.813718 0.000000 3.827089 2.130629 6.556660 5.974692 5.889567 3.809895 5.978813 2.248327 5.890533 2.252658 4.394569 4.840646 2.086602 5.641318 5.483471 2.535790 4.705665 3.452601 4.867171 1.102997 4.666969 2.506028 4.230308 3.995251 4.221669 5.773567 4.103956 3.625705 5.068604 5.811424 0.000000 4.790004 2.072749 6.245225 5.494719 5.636636 4.338004 6.409324 3.614578 7.078714 3.516249 3.936923 4.940778 2.095678 5.228436 5.589333 3.296538 4.270746 2.784576 5.394758 1.101811 5.936712 3.174788 5.818940 4.372648 3.574928 5.176517 3.489466 2.403011 5.492724 6.437533 1.826222 0.000000 2.758195 4.827663 6.888791 6.879011 6.838007 3.871857 5.534439 2.540232 3.093904 3.744613 5.709504 5.138043 4.349938 6.434279 5.770771 3.351139 5.954091 5.548570 4.133993 4.549003 2.140891 4.390087 1.105157 5.352370 6.099086 6.968113 5.946994 6.349442 4.374497 4.493686 3.941543 5.596057 0.000000 3.347688 5.666217 7.744264 8.176297 6.980746 5.430988 5.232301 4.264749 2.640076 4.246970 6.806083 5.595838 5.772845 7.536747 5.853704 4.968144 6.719896 6.898665 4.595641 5.795142 2.138585 4.864817 1.099473 5.402193 6.863295 7.646579 7.431588 7.645197 5.122894 4.566435 5.227807 6.865705 1.800024 0.000000 2.596419 3.959726 7.115132 7.414487 5.867209 4.767236 4.575146 3.286582 3.256261 2.450502 5.741758 4.680885 4.433038 6.737566 4.921231 3.966346 5.590101 5.655841 4.044281 4.169010 2.167842 3.096974 1.102182 3.834664 5.503814 6.599241 6.338053 6.239216 4.671525 4.365560 3.607953 5.208631 1.769998 1.811712 0.000000 4.425437 2.474673 6.577020 7.336161 2.793781 6.500443 3.569690 5.889004 6.118120 3.332486 5.003542 3.774535 4.756219 6.333575 3.121078 5.666308 3.964854 5.168902 4.716114 3.959702 5.314952 2.173385 5.580765 1.099095 3.148612 4.558188 6.269098 4.961720 5.555376 5.221587 4.419600 4.348869 6.173300 6.335055 4.782262 0.000000 4.879142 3.257132 7.997005 8.646533 4.352710 7.201271 4.340050 6.049792 6.229434 2.716655 6.355109 5.018621 5.552600 7.705567 4.363266 6.207134 5.481077 6.336796 5.588276 4.529078 5.370214 2.139057 5.211274 1.101962 4.745350 6.202713 7.395265 6.230373 6.504664 5.975093 4.558100 5.006967 5.889637 5.761910 4.234072 1.807482 0.000000 3.463503 3.043466 6.624997 7.557531 3.177167 6.200534 2.617162 5.443094 4.675266 2.902981 5.300012 3.524677 4.949195 6.511807 2.809570 5.427387 4.335435 5.612722 3.992145 4.352374 3.962872 2.142131 4.212320 1.106129 3.893252 5.044862 6.648859 5.747781 4.996221 4.250941 4.510021 5.091773 5.012035 4.804357 3.482249 1.788938 1.777913 0.000000 C8H14N6O10 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 0 340.1197999999999 AuxInfo=1/0/N:23,24,17,18,19,20,21,22,11,12,13,14,15,16,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)/CRV:7.3,8.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1/rA:38OOO1O1O1O1O1O1O1O1NNNNNNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3s4s11;s5s7s12;s6s8s13;s11s12;s11s13;s1s12;s2s13;s1s9;s2s10;s21;s22;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2762346 0.2285462 0.2017522 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= 14878 NPrTT= 77574 LenC2= 13255 LenP2D= 41998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.56D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1391.07480883833 -1388.97251613865 2.102292699679 -1388.10079626905 0.871719869597 -1385.08446757663 3.016328692415 -1389.26740756568 -4.182939989049 -1391.85807101481 -2.590663449124 -1392.00780204909 -0.149731034287 -1392.05558612367 -0.047784074574 -1392.07702040473 -0.021434281063 -1392.08513498827 -0.008114583534 -1392.08725942883 -0.002124440567 -1392.08741007482 -0.000150645983 -1392.08743739899 -0.000027324172 -1392.08746911741 -0.000031718418 -1392.08747613824 -0.000007020838 -1392.08751503070 -0.000038892461 -1392.08750197193 0.000013058772 -1392.08751785517 -0.000015883233 -1392.08751744266 0.000000412505 -1392.08751829806 -0.000000855396 -1392.08751838943 -0.000000091374 -1392.08751840584 -0.000000016405 -1392.08751840746 -0.000000001628 -1392.08751840772 -0.000000000254 -1392.08751840776 -0.000000000044 -1392.08751840785 -0.000000000085 -1392.08751841 26 1.386534183977e+03 -8.215337748708e+03 2.961329649350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 3.87D+02 7.67D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 5.83D+02 6.48D+00. 114 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.73D+00 1.63D-01. 114 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.52D-03 3.42D-03. 105 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 3.29D-07 3.27D-05. 17 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 3.24D-11 5.26D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 8.32D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 581 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.445 1.969 165.280 0.686 -9.400 159.257 392.892 -0.816 347.245 6.920 -15.321 352.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6989.200S 2017-06-14T22:46:32.000+02:00 -18.84158 -18.83812 -18.83643 -18.83510 -18.83380 -18.82152 -18.81912 -18.81855 -18.79561 -18.77568 -14.27071 -14.26901 -14.25468 -14.12654 -14.12315 -14.11393 -10.06461 -10.04405 -10.04060 -10.03582 -10.03183 -10.01882 -9.92638 -9.90654 -1.16508 -1.16234 -1.14719 -1.04070 -1.02095 -1.00432 -1.00210 -0.98263 -0.97534 -0.96124 -0.94890 -0.92616 -0.90479 -0.75116 -0.74030 -0.73878 -0.72626 -0.69701 -0.68065 -0.63055 -0.59442 -0.57007 -0.56109 -0.55333 -0.54763 -0.53479 -0.53132 -0.52692 -0.51686 -0.50708 -0.49840 -0.49550 -0.48479 -0.47545 -0.46711 -0.46400 -0.45663 -0.45343 -0.44954 -0.43831 -0.43530 -0.43323 -0.42841 -0.41284 -0.40957 -0.39313 -0.38327 -0.36687 -0.35904 -0.34781 -0.33915 -0.33187 -0.32326 -0.31174 -0.30478 -0.30232 -0.29949 -0.29760 -0.28812 -0.28739 -0.28441 -0.27980 -0.27511 -0.27272 -0.27176 -0.26298 -0.25947 -0.24051 -0.14497 -0.14240 -0.12889 -0.07895 -0.05763 -0.02727 -0.01861 0.00219 0.02063 0.03072 0.03727 0.04237 0.05725 0.06399 0.07039 0.07488 0.09007 0.09110 0.10255 0.10528 0.10991 0.12061 0.12348 0.12591 0.13035 0.13488 0.13941 0.14859 0.15212 0.15711 0.16124 0.16634 0.17103 0.17346 0.18027 0.18155 0.18779 0.19280 0.19751 0.19985 0.21994 0.22435 0.23138 0.23697 0.24319 0.26035 0.27577 0.27771 0.27867 0.28523 0.30237 0.31025 0.31342 0.32909 0.33753 0.34652 0.35089 0.36121 0.36480 0.38052 0.38991 0.39616 0.41181 0.41304 0.43339 0.44116 0.44938 0.45874 0.48088 0.48214 0.49207 0.50328 0.51816 0.52445 0.53877 0.54766 0.55060 0.55932 0.58991 0.59638 0.59972 0.60329 0.61774 0.62077 0.63022 0.63994 0.64981 0.65437 0.67499 0.67929 0.68981 0.70011 0.71087 0.71776 0.72269 0.73265 0.74694 0.76550 0.76833 0.77886 0.79868 0.80386 0.80902 0.82326 0.83928 0.84345 0.84821 0.85758 0.87053 0.88422 0.90029 0.91085 0.92105 0.92895 0.96195 0.96921 0.99303 0.99756 1.01460 1.02969 1.05106 1.05489 1.07057 1.09917 1.10357 1.11610 1.12015 1.12875 1.13926 1.15318 1.16882 1.19803 1.20638 1.21490 1.24945 1.25268 1.28393 1.29379 1.30987 1.39057 1.42001 1.49155 1.57861 1.61687 1.63568 1.63747 1.65566 1.69711 1.75504 1.79010 1.80111 1.82197 22.32964 22.35503 22.41194 22.43928 22.48634 22.52594 22.59386 22.62107 31.16633 31.17077 31.19742 31.38900 31.41455 31.42877 41.42311 41.43491 41.44537 41.46861 41.49217 41.49451 41.51305 41.54209 41.55503 41.55961 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 O O O O O O O O O O N N N N N N C C C C C C C C H H H H H H H H H H H H H H -0.288816 -0.282594 -0.177883 -0.175729 -0.212289 -0.183030 -0.193981 -0.189662 -0.234695 -0.243616 -0.045839 -0.002196 0.016103 0.155687 0.122978 0.170198 -0.304474 -0.384210 -0.270605 -0.299645 0.330723 0.350782 -0.763481 -0.756012 0.286618 0.305866 0.309517 0.258355 0.256349 0.308284 0.297136 0.253454 0.271061 0.245500 0.276904 0.258710 0.256748 0.277784 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 O O O O O O O O O O N N N N N N C C C C C C C C -0.288816 -0.282594 -0.177883 -0.175729 -0.212289 -0.183030 -0.193981 -0.189662 -0.234695 -0.243616 -0.045839 -0.002196 0.016103 0.155687 0.122978 0.170198 0.288011 0.183662 0.294028 0.250944 0.330723 0.350782 0.029985 0.037231 0.00000 -2.66491467e-01 -9.17440384e-01 -2.67233912e+00 1.91445018e+02 1.96913630e+00 1.65279560e+02 6.86299151e-01 -9.39952655e+00 1.59256855e+02 -10.5984 -8.6788 -0.0011 -0.0007 -0.0006 3.7886 28.5680 37.7536 39.9881 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5490 37.7349 39.9373 47.2707 56.3977 66.3351 69.3498 78.7355 90.7518 93.2972 104.4964 111.0249 115.5341 120.9546 121.8254 140.1483 155.5588 171.7271 185.0369 212.3055 227.2927 254.9955 286.8549 317.8275 344.4427 351.3260 356.1337 366.7791 393.6938 409.7250 457.8635 462.2758 553.2389 558.1715 567.7250 579.4788 585.4552 603.2336 605.7586 620.1819 642.9693 662.4646 669.6446 673.4606 674.8756 767.0083 783.5504 801.2417 807.7318 825.3305 877.4371 882.4151 896.9503 918.4211 924.1817 967.8444 992.2205 999.1356 1042.0430 1047.9596 1064.6085 1105.1990 1142.9876 1146.1875 1152.3920 1154.9037 1166.7751 1191.5661 1203.6567 1227.8415 1251.4380 1289.5094 1294.5823 1317.9552 1348.4860 1353.5620 1358.5325 1388.3413 1390.8016 1395.5327 1397.8831 1406.3637 1430.8901 1433.8066 1442.0507 1449.6672 1452.2215 1454.2709 1454.9809 1459.2646 1461.1370 1466.1637 1669.9049 1673.8164 3003.8618 3006.9905 3020.5386 3022.3598 3037.2320 3054.8966 3082.4238 3091.4192 3095.1507 3095.4642 3111.4258 3135.2993 3143.3177 3144.4956 7.3348 6.7284 6.8971 8.7983 7.2693 7.6166 7.2160 3.7110 9.5978 4.8459 7.8631 2.2682 3.9323 3.2965 8.4726 1.1331 5.7064 6.4047 6.6614 6.9830 6.1979 6.0257 3.4937 4.5238 3.6238 4.4112 2.8023 4.8096 4.7877 2.0623 4.1379 4.0842 3.5718 4.0742 4.2890 5.0065 5.4046 5.4388 5.4163 6.3603 5.8592 7.9759 13.4220 9.9754 13.0464 5.0908 5.7320 7.2378 7.8162 5.5104 6.4921 9.8795 4.1966 3.0972 3.4272 1.8120 2.2063 2.0653 1.6419 1.6400 2.2782 2.5085 4.4867 3.7934 2.9237 3.9789 4.0531 4.7913 2.9429 3.7701 3.5195 1.4637 1.4490 1.3578 1.2697 1.2384 1.2205 1.2959 1.2379 1.7561 1.7608 1.2875 2.2670 1.6626 1.4518 1.1760 1.1255 1.5520 1.0638 1.0618 1.0939 1.7253 9.7444 9.6661 1.0400 1.0376 1.0595 1.0581 1.0558 1.0587 1.1064 1.1028 1.0939 1.0942 1.1097 1.1059 1.1020 1.1018 0.0035 0.0056 0.0065 0.0116 0.0136 0.0197 0.0204 0.0136 0.0466 0.0249 0.0506 0.0165 0.0309 0.0284 0.0741 0.0131 0.0814 0.1113 0.1344 0.1854 0.1887 0.2308 0.1694 0.2692 0.2533 0.3208 0.2094 0.3812 0.4372 0.2040 0.5111 0.5142 0.6441 0.7479 0.8145 0.9905 1.0914 1.1661 1.1710 1.4413 1.4271 2.0623 3.5461 2.6657 3.5010 1.7646 2.0734 2.7377 3.0045 2.2115 2.9449 4.5324 1.9892 1.5392 1.7247 1.0000 1.2798 1.2148 1.0504 1.0612 1.5213 1.8053 3.4535 2.9362 2.2876 3.1268 3.2509 4.0081 2.5121 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