Gaussian 09 GINC-KIMIK2075 CBGUSER 000289060 EM64L-G09RevD.01 13-Apr-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 272.1714999999998 0 1 AuxInfo=1/0/N:21,10,20,19,16,17,14,15,13,12,9,18,8,11,7,6,5,4,1,2,3/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:39O1O1OO1NNCC3C3CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s7;s7;s7;s2s5s6;s5;s12;s9;s9;s14;s15;s3s4s13;s16s17;s3;s20;s6;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5320.inp" -scrdir="/scratch/" chk=000289060.chk nprocshared=4 mem=3GB #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 000289060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 19 20 20 20 21 21 21 8 11 18 20 18 8 11 12 7 11 22 8 9 10 14 15 23 24 25 13 26 27 18 28 29 16 30 17 31 19 32 19 33 34 21 35 36 37 38 39 1.2026 1.2077 1.3734 1.4645 1.2069 1.4228 1.4468 1.4806 1.492 1.4044 1.0086 1.5731 1.5207 1.526 1.4056 1.4 1.1003 1.0982 1.0979 1.5351 1.1176 1.1163 1.5059 1.1122 1.1162 1.3954 1.0943 1.3997 1.089 1.3995 1.0897 1.3968 1.0894 1.0889 1.5138 1.1046 1.1073 1.096 1.0973 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 8 8 11 7 7 11 6 6 6 8 8 9 1 1 5 7 7 14 7 7 7 23 23 24 2 2 5 5 5 5 13 13 26 12 12 12 18 18 28 9 9 16 9 9 17 14 14 19 15 15 19 3 3 4 16 16 17 3 3 3 21 21 35 20 20 20 37 37 38 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 11 12 12 11 22 22 8 9 10 9 10 10 5 7 7 14 15 15 23 24 25 24 25 25 5 6 6 13 26 27 26 27 27 18 28 29 28 29 29 16 30 30 17 31 31 19 32 32 19 33 33 4 13 13 17 34 34 21 35 36 35 36 36 37 38 39 38 39 39 118.3501 112.0033 124.3316 122.1021 113.4738 122.4324 123.9813 101.5128 113.1763 110.8057 109.6105 109.9438 111.3506 125.0442 128.246 106.6669 118.3411 122.1675 119.4867 111.1615 112.1919 111.4794 107.221 107.0178 107.5033 126.5054 127.2188 106.2602 111.8796 108.2093 108.2087 111.0338 109.3772 108.0133 111.9438 109.7359 110.0714 108.7814 110.3459 105.766 120.2521 119.9915 119.7486 120.0524 121.0559 118.8888 120.1399 119.8122 120.0479 120.3342 119.6324 120.0334 122.7638 108.9846 128.2512 119.7337 120.0851 120.1813 109.8675 108.3947 100.6695 112.7678 113.5154 110.8533 111.4638 111.5864 111.0944 107.8488 107.4547 107.1789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 20 20 18 18 18 11 11 12 12 8 8 12 12 8 8 8 11 11 11 11 11 11 22 22 22 7 7 22 22 6 6 9 9 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 7 7 15 15 7 7 14 14 5 5 5 26 26 26 27 27 27 12 12 28 28 29 29 9 9 30 30 9 9 31 31 14 14 32 32 15 15 33 33 3 3 3 35 35 35 36 36 36 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 20 20 20 8 8 8 8 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 4 13 21 35 36 1 7 1 7 2 6 2 6 13 26 27 13 26 27 8 9 10 8 9 10 2 5 2 5 1 5 1 5 1 5 14 15 14 15 14 15 23 24 25 23 24 25 23 24 25 16 30 16 30 17 31 17 31 18 28 29 18 28 29 18 28 29 3 4 3 4 3 4 19 32 19 32 19 33 19 33 17 34 17 34 16 34 16 34 37 38 39 37 38 39 37 38 39 1.8392 -178.3716 -77.7822 45.8469 162.2318 -179.9522 -2.1713 14.0988 -168.1204 -178.3441 3.0106 -12.0345 169.3202 99.762 -22.8724 -139.6748 -64.8277 172.5379 55.7356 1.3647 -116.0084 118.0943 -174.92 67.7069 -58.1904 178.6924 -2.6749 -5.0893 173.5433 178.1957 0.5091 -61.8741 120.4394 60.839 -116.8475 165.6543 -15.1418 53.1342 -127.6619 -68.7402 110.4637 -168.7737 -48.7224 71.9136 -57.3655 62.6858 -176.6782 64.3154 -175.6333 -54.9973 178.9095 -2.1093 -0.3163 178.6649 -178.9025 1.7263 0.2925 -179.0786 -71.1746 167.9411 51.9383 49.837 -71.0474 172.9498 168.9448 48.0604 -67.9424 87.1131 -93.1125 -151.451 28.3233 -35.8443 143.93 0.0672 -179.9258 -178.9165 1.0905 -0.0206 179.979 179.3642 -0.6362 0.2063 -179.7755 -179.8007 0.2176 -0.2299 179.7518 179.7705 -0.2478 -171.6645 -51.0172 68.5256 67.3016 -172.0512 -52.5084 -59.83 60.8172 -179.64 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 12102 LenP2D= 39123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.56D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00263 0.00385 0.00434 0.00571 0.00634 0.00764 0.00851 0.00898 0.01121 0.01464 0.01622 0.02002 0.02083 0.02106 0.02110 0.02117 0.02123 0.02129 0.02148 0.02254 0.02832 0.04043 0.04224 0.04484 0.04821 0.05077 0.05153 0.05463 0.05604 0.05651 0.05679 0.05719 0.05857 0.06330 0.07199 0.08684 0.09329 0.09563 0.11794 0.12538 0.12723 0.13396 0.13840 0.15328 0.15744 0.15866 0.15963 0.15988 0.16000 0.16002 0.16006 0.16009 0.16028 0.16057 0.16249 0.18816 0.21669 0.21996 0.22014 0.22178 0.23291 0.23899 0.24485 0.24708 0.24975 0.25158 0.25217 0.25491 0.26012 0.27639 0.29487 0.30171 0.31114 0.31307 0.31482 0.31761 0.31905 0.32108 0.32341 0.32385 0.32886 0.33219 0.33653 0.33718 0.33872 0.33907 0.34045 0.34089 0.34180 0.34437 0.34864 0.34890 0.34961 0.35013 0.36302 0.36826 0.39285 0.41620 0.41765 0.42225 0.44906 0.45575 0.45838 0.46028 0.46241 0.47278 0.50698 0.81873 1.00675 1.01760 RFO step: Lambda=-1.24907566D-08. 1 2 0.00092496 0.00000042 0.00000028 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 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 D93 D94 D95 D96 D97 D98 2.37000 2.37202 2.63818 2.83333 2.36707 2.63851 2.71181 2.77066 2.78740 2.61903 1.92379 2.95930 2.91444 2.93464 2.68232 2.67598 2.08232 2.08600 2.08688 2.94103 2.08562 2.08557 2.87187 2.08421 2.08420 2.66775 2.06843 2.67195 2.06847 2.67372 2.07038 2.67027 2.07061 2.07040 2.89237 2.08584 2.08043 2.09008 2.08616 2.08422 2.03488 1.95909 2.18850 2.13465 1.99197 2.16646 2.11888 1.75909 1.97479 1.94163 1.91930 1.90587 1.95295 2.21179 2.20483 1.86631 2.08959 2.11714 2.07632 1.92628 1.92449 1.92403 1.88987 1.89461 1.90386 2.18507 2.24978 1.84826 1.97434 1.87473 1.88262 1.93211 1.89100 1.90775 1.96437 1.88585 1.89955 1.88171 1.92829 1.90277 2.10204 2.09421 2.08652 2.10404 2.08977 2.08921 2.10055 2.08742 2.09521 2.09885 2.08812 2.09620 2.16014 1.92964 2.19313 2.08430 2.09934 2.09952 1.93058 1.88801 1.80522 1.94935 1.96039 1.92392 1.91235 1.93528 1.93619 1.88773 1.88824 1.90279 0.04096 -3.07637 -1.51130 0.62885 2.66935 -3.11116 0.00767 0.07645 -3.08790 3.11904 -0.00992 -0.06694 3.08729 1.72967 -0.40773 -2.46233 -1.36152 2.78426 0.72966 -0.00372 -2.05199 2.01519 -3.03010 1.20481 -1.01119 -3.12006 0.00827 -0.09019 3.03814 3.11651 -0.00244 -1.07805 2.08618 1.07110 -2.04785 -3.11126 0.04869 1.22006 -1.90319 -0.90123 2.25871 -2.96512 -0.87792 1.22525 -1.03883 1.04838 -3.13164 1.09017 -3.10581 -1.00264 3.14096 -0.03180 -0.01855 3.09188 -3.13536 0.02580 0.02444 -3.09758 -1.19466 3.01282 0.94893 0.91043 -1.16528 3.05403 3.00214 0.92644 -1.13744 1.39728 -1.71950 -2.80779 0.35862 -0.73011 2.43630 -0.00044 3.13754 -3.11100 0.02698 -0.01139 3.13605 3.11065 -0.02510 0.01372 -3.13411 -3.12423 0.01111 -0.00785 3.13998 3.12787 -0.00748 -3.05526 -0.97278 1.14424 1.12396 -3.07674 -0.95972 -1.04803 1.03445 -3.13171 0.00001 0.00000 -0.00001 0.00002 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -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 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00000 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 0.00005 0.00000 -0.00002 0.00006 0.00005 0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00006 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00008 0.00001 -0.00004 0.00003 -0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00004 0.00002 0.00005 -0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00002 0.00007 0.00000 -0.00006 0.00002 -0.00004 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-0.00051 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00005 0.00000 0.00004 -0.00003 -0.00005 -0.00005 -0.00006 0.00004 0.00006 0.00000 0.00001 -0.00016 -0.00018 -0.00014 -0.00019 -0.00021 -0.00017 -0.00014 -0.00016 -0.00012 -0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00008 0.00000 0.00000 -0.00001 0.00000 -0.00007 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00005 0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00008 0.00002 0.00000 -0.00002 -0.00006 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00007 0.00001 0.00004 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00015 0.00004 -0.00002 -0.00006 -0.00002 -0.00015 -0.00012 -0.00002 0.00001 0.00003 -0.00001 -0.00010 -0.00014 -0.00016 -0.00019 -0.00018 -0.00001 -0.00004 -0.00003 -0.00021 -0.00023 -0.00021 0.00058 0.00056 0.00058 0.00011 0.00015 -0.00066 -0.00062 0.00022 0.00019 0.00027 0.00023 0.00025 0.00022 0.00004 -0.00004 0.00002 -0.00006 0.00001 -0.00006 -0.00017 -0.00015 -0.00013 -0.00018 -0.00016 -0.00014 -0.00018 -0.00016 -0.00014 -0.00006 -0.00005 0.00001 0.00003 0.00004 0.00006 -0.00003 -0.00002 -0.00002 -0.00006 -0.00005 0.00001 -0.00003 -0.00001 -0.00002 -0.00006 -0.00004 -0.00070 -0.00080 -0.00063 -0.00074 -0.00071 -0.00081 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00022 -0.00022 -0.00019 -0.00018 -0.00017 -0.00015 -0.00021 -0.00020 -0.00018 0.00003 -0.00001 -0.00003 0.00010 0.00006 0.00003 -0.00002 -0.00004 0.00003 0.00002 0.00002 -0.00005 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00002 -0.00010 -0.00003 0.00002 0.00004 -0.00007 0.00002 0.00007 -0.00006 -0.00006 0.00006 0.00000 -0.00005 0.00004 0.00001 0.00007 0.00006 -0.00005 0.00002 -0.00009 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00007 0.00000 -0.00009 -0.00002 0.00020 -0.00005 -0.00003 -0.00003 -0.00010 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00009 0.00000 0.00003 0.00003 -0.00001 0.00004 -0.00016 -0.00024 0.00004 0.00002 0.00004 -0.00014 -0.00005 0.00008 0.00017 -0.00008 -0.00014 -0.00029 -0.00036 0.00016 0.00014 0.00014 0.00040 0.00038 0.00038 -0.00031 -0.00036 -0.00025 0.00120 0.00115 0.00126 0.00023 0.00030 -0.00125 -0.00118 0.00030 0.00021 0.00035 0.00026 0.00034 0.00025 -0.00059 -0.00084 -0.00064 -0.00089 -0.00070 -0.00095 -0.00086 -0.00076 -0.00077 -0.00085 -0.00074 -0.00075 -0.00081 -0.00071 -0.00071 -0.00016 -0.00014 0.00009 0.00011 0.00015 0.00018 -0.00010 -0.00007 0.00013 0.00008 0.00011 0.00014 0.00009 0.00012 0.00006 0.00001 0.00004 -0.00123 -0.00130 -0.00118 -0.00126 -0.00125 -0.00133 -0.00002 0.00000 -0.00004 -0.00002 0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00005 -0.00006 -0.00006 0.00003 0.00004 0.00004 0.00005 -0.00038 -0.00040 -0.00033 -0.00037 -0.00038 -0.00032 -0.00035 -0.00037 -0.00030 2.37003 2.37200 2.63815 2.83343 2.36712 2.63854 2.71179 2.77062 2.78743 2.61905 1.92381 2.95926 2.91446 2.93460 2.68232 2.67597 2.08232 2.08602 2.08691 2.94101 2.08562 2.08557 2.87189 2.08421 2.08421 2.66775 2.06844 2.67196 2.06847 2.67375 2.07038 2.67027 2.07061 2.07040 2.89236 2.08583 2.08043 2.09008 2.08616 2.08422 2.03489 1.95910 2.18846 2.13467 1.99195 2.16636 2.11884 1.75911 1.97482 1.94156 1.91932 1.90594 1.95289 2.21173 2.20489 1.86631 2.08953 2.11718 2.07633 1.92635 1.92455 1.92398 1.88989 1.89453 1.90386 2.18508 2.24977 1.84826 1.97440 1.87471 1.88269 1.93211 1.89091 1.90773 1.96457 1.88580 1.89951 1.88168 1.92819 1.90278 2.10203 2.09419 2.08655 2.10403 2.08975 2.08924 2.10054 2.08744 2.09519 2.09885 2.08811 2.09621 2.16018 1.92964 2.19308 2.08430 2.09932 2.09954 1.93054 1.88802 1.80526 1.94935 1.96038 1.92391 1.91226 1.93528 1.93622 1.88776 1.88824 1.90283 0.04080 -3.07661 -1.51126 0.62887 2.66939 -3.11131 0.00763 0.07652 -3.08773 3.11896 -0.01006 -0.06723 3.08693 1.72983 -0.40759 -2.46219 -1.36112 2.78464 0.73004 -0.00404 -2.05235 2.01493 -3.02890 1.20597 -1.00993 -3.11983 0.00857 -0.09143 3.03696 3.11681 -0.00224 -1.07770 2.08644 1.07144 -2.04760 -3.11184 0.04784 1.21941 -1.90408 -0.90193 2.25776 -2.96599 -0.87868 1.22449 -1.03967 1.04763 -3.13238 1.08936 -3.10652 -1.00335 3.14080 -0.03193 -0.01846 3.09199 -3.13521 0.02598 0.02434 -3.09765 -1.19453 3.01289 0.94904 0.91057 -1.16519 3.05415 3.00221 0.92645 -1.13740 1.39605 -1.72080 -2.80897 0.35736 -0.73135 2.43498 -0.00045 3.13754 -3.11104 0.02695 -0.01134 3.13608 3.11066 -0.02510 0.01368 -3.13416 -3.12429 0.01105 -0.00783 3.14002 3.12791 -0.00743 -3.05564 -0.97318 1.14391 1.12359 -3.07713 -0.96004 -1.04838 1.03408 -3.13201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000005 0.004297 0.000925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.083560e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 19 20 20 20 21 21 21 8 11 18 20 18 8 11 12 7 11 22 8 9 10 14 15 23 24 25 13 26 27 18 28 29 16 30 17 31 19 32 19 33 34 21 35 36 37 38 39 1.2542 1.2552 1.3961 1.4993 1.2526 1.3962 1.435 1.4662 1.475 1.3859 1.018 1.566 1.5423 1.5529 1.4194 1.4161 1.1019 1.1039 1.1043 1.5563 1.1037 1.1036 1.5197 1.1029 1.1029 1.4117 1.0946 1.4139 1.0946 1.4149 1.0956 1.413 1.0957 1.0956 1.5306 1.1038 1.1009 1.106 1.1039 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 18 8 8 11 7 7 11 6 6 6 8 8 9 1 1 5 7 7 14 7 7 7 23 23 24 2 2 5 5 5 5 13 13 26 12 12 12 18 18 28 9 9 16 9 9 17 14 14 19 15 15 19 3 3 4 16 16 17 3 3 3 21 21 35 20 20 20 37 37 38 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 11 12 12 11 22 22 8 9 10 9 10 10 5 7 7 14 15 15 23 24 25 24 25 25 5 6 6 13 26 27 26 27 27 18 28 29 28 29 29 16 30 30 17 31 31 19 32 32 19 33 33 4 13 13 17 34 34 21 35 36 35 36 36 37 38 39 38 39 39 116.5901 112.2478 125.3918 122.3062 114.1314 124.1292 121.4027 100.7887 113.1469 111.2472 109.9678 109.1985 111.8956 126.7264 126.3275 106.9319 119.7245 121.303 118.9643 110.3677 110.265 110.2389 108.2817 108.5533 109.0834 125.1953 128.9028 105.8973 113.1212 107.4142 107.866 110.702 108.3462 109.3059 112.5501 108.051 108.836 107.8139 110.483 109.0205 120.4381 119.9892 119.5488 120.5524 119.7352 119.7029 120.3524 119.6005 120.0468 120.2552 119.6404 120.1036 123.7669 110.56 125.6569 119.4217 120.2835 120.2939 110.614 108.1753 103.4312 111.6894 112.3218 110.2325 109.5695 110.8836 110.9354 108.159 108.1883 109.0219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 20 20 18 18 18 11 11 12 12 8 8 12 12 8 8 8 11 11 11 11 11 11 22 22 22 7 7 22 22 6 6 9 9 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 7 7 15 15 7 7 14 14 5 5 5 26 26 26 27 27 27 12 12 28 28 29 29 9 9 30 30 9 9 31 31 14 14 32 32 15 15 33 33 3 3 3 35 35 35 36 36 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 18 18 20 20 20 8 8 8 8 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 4 13 21 35 36 1 7 1 7 2 6 2 6 13 26 27 13 26 27 8 9 10 8 9 10 2 5 2 5 1 5 1 5 1 5 14 15 14 15 14 15 23 24 25 23 24 25 23 24 25 16 30 16 30 17 31 17 31 18 28 29 18 28 29 18 28 29 3 4 3 4 3 4 19 32 19 32 19 33 19 33 17 34 17 34 16 34 16 34 37 38 39 37 38 39 37 38 2.347 -176.2631 -86.5911 36.0303 152.9427 -178.2566 0.4397 4.3802 -176.9235 178.7079 -0.5682 -3.8353 176.8886 99.1027 -23.3613 -141.0812 -78.0096 159.5265 41.8065 -0.2134 -117.5704 115.4617 -173.6122 69.0308 -57.9371 -178.7661 0.4738 -5.1673 174.0726 178.5629 -0.1401 -61.7678 119.5292 61.3697 -117.3333 -178.2618 2.7896 69.904 -109.0446 -51.6366 129.4147 -169.8891 -50.3009 70.2019 -59.5205 60.0676 -179.4295 62.4621 -177.9497 -57.4469 179.9639 -1.8219 -1.0628 177.1514 -179.643 1.4781 1.4006 -177.4783 -68.4492 172.6218 54.3699 52.1637 -66.7653 174.9828 172.0102 53.0811 -65.1707 80.0581 -98.5199 -160.8744 20.5476 -41.8321 139.5899 -0.0251 179.7677 -178.2471 1.5456 -0.6524 179.6824 178.2269 -1.4383 0.7864 -179.5714 -179.0055 0.6367 -0.45 179.9078 179.2136 -0.4286 -175.0536 -55.7362 65.5604 64.3981 -176.2845 -54.9879 -60.0478 59.2696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:21,10,20,19,16,17,14,15,13,12,9,18,8,11,7,6,5,4,1,2,3/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:39O1O1OO1NNCC3C3CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s7;s7;s7;s2s5s6;s5;s12;s9;s9;s14;s15;s3s4s13;s16s17;s3;s20;s6;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.640639 0.000000 3.609815 4.120523 0.000000 4.095532 5.518181 2.266498 0.000000 2.331438 2.372956 3.087630 4.068928 0.000000 3.553804 2.341542 3.982466 5.755912 2.281127 0.000000 2.502640 3.588569 3.886058 5.469365 2.404755 1.491950 0.000000 1.202615 3.538901 3.251523 4.285152 1.422783 2.374331 1.573109 0.000000 3.108975 4.574462 3.675200 5.463672 3.477916 2.514786 1.520670 2.528410 0.000000 3.111962 4.568769 5.361907 6.751054 3.455452 2.484365 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0.52707 0.84044 0.84613 0.93675 0.13004 0.15280 0.08318 1.17438 0.81410 0.75453 0.52405 0.84032 0.84076 0.94153 0.13230 0.12036 0.09812 1.17456 0.81392 0.80808 0.21574 0.82345 0.86153 0.79287 0.06045 0.08346 0.11008 1.17439 0.81413 0.75502 0.52865 0.85105 0.85328 0.91743 0.19707 0.19014 -0.03270 1.17441 0.81415 0.75145 0.60143 0.80235 0.82785 0.96114 0.10974 0.04509 0.15045 1.17419 0.81436 0.72631 0.67695 0.93512 0.88045 0.92051 0.23101 0.13804 0.19968 0.49366 0.19027 0.50924 0.24211 0.51099 0.24713 0.51146 0.25448 0.50190 0.23902 0.50620 0.24400 0.50396 0.26178 0.50042 0.22852 0.51180 0.21270 0.51893 0.24507 0.51845 0.24582 0.51859 0.24790 0.51861 0.24451 0.51152 0.26124 0.51392 0.24867 0.51109 0.26846 0.51095 0.26414 0.50898 0.23546 3.6220 -0.9928 -1.1687 3.9332 -118.1544 -119.1033 -129.8576 3.6302 -3.0418 -6.4930 4.2174 3.2685 -7.4859 3.6302 -3.0418 -6.4930 -15.0650 -31.6681 3.0281 46.7526 7.2101 7.4265 40.6979 1.0685 -3.9111 31.4550 -3307.4715 -2652.0932 -969.2384 138.5776 -32.4275 37.5967 -45.6418 -45.9060 -9.1357 -1060.1468 -736.0674 -629.0799 -76.0661 -1.3127 -17.2959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:21,10,20,19,16,17,14,15,13,12,9,18,8,11,7,6,5,4,1,2,3/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:39O1O1OO1NNCC3C3CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s7;s7;s7;s2s5s6;s5;s12;s9;s9;s14;s15;s3s4s13;s16s17;s3;s20;s6;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705624 0.000000 3.424371 4.394333 0.000000 4.106512 5.749497 2.337075 0.000000 2.369950 2.389823 3.058870 4.154311 0.000000 3.567920 2.383560 4.182442 5.989785 2.251589 0.000000 2.520353 3.620577 3.987658 5.680394 2.382310 1.475030 0.000000 1.254150 3.548708 3.186456 4.388416 1.396239 2.343677 1.565996 0.000000 3.126846 4.644074 3.830806 5.787466 3.469919 2.518475 1.542254 2.545664 0.000000 3.114806 4.593641 5.436670 6.896152 3.449744 2.499517 1.552947 2.542325 2.564468 0.000000 3.560493 1.255217 3.748403 5.250677 1.435028 1.385928 2.401675 2.350744 3.504623 3.471556 0.000000 3.002558 2.950776 3.149836 3.411624 1.466169 3.655387 3.814037 2.543693 4.783015 4.794166 2.541239 0.000000 3.875881 3.472155 2.397659 2.469396 2.522669 4.409618 4.650498 3.491197 5.236524 5.900588 3.299727 1.556327 0.000000 3.225336 5.939613 4.388353 6.055385 4.399523 3.832311 2.562062 3.189358 1.419423 3.061459 4.743214 5.571645 6.023696 0.000000 4.292986 4.696666 3.880814 6.119434 4.104229 2.862235 2.579376 3.564288 1.416068 3.730575 3.796941 5.348465 5.483724 2.442694 0.000000 4.436576 7.022809 4.936628 6.632764 5.603879 4.974786 3.865422 4.476990 2.457231 4.399051 5.892501 6.700087 6.916614 1.411712 2.820534 0.000000 5.268243 6.012451 4.499017 6.698570 5.380038 4.275123 3.879283 4.755550 2.457648 4.888721 5.165502 6.521360 6.458569 2.822450 1.413936 2.441884 0.000000 3.591523 4.558896 1.396066 1.252597 3.125414 4.850331 4.716736 3.539454 4.902665 6.037261 4.079429 2.558474 1.519728 5.414838 5.145770 6.097905 5.867563 0.000000 5.335320 7.062316 4.997820 6.946619 6.026561 5.159601 4.387927 5.134801 2.845763 5.164730 6.076310 7.126474 7.121321 2.452230 2.451382 1.414872 1.413048 6.315444 0.000000 3.879974 5.768528 1.499335 2.779989 4.269772 5.127487 4.610113 3.968896 3.996831 5.961131 4.994730 4.474111 3.794000 4.119646 4.015513 4.283778 4.191281 2.463907 4.329919 0.000000 5.395475 6.670480 2.491299 3.342673 5.526232 6.295779 5.966027 5.414338 5.240395 7.379617 6.092865 5.575215 4.553229 5.394970 4.929108 5.282296 4.813186 3.238855 5.003533 1.530577 0.000000 4.533891 2.708074 5.006384 6.923631 3.221641 1.018027 2.212937 3.335510 2.983507 2.883901 2.104159 4.570586 5.263546 4.324161 3.034812 5.350870 4.376657 5.751876 5.378090 5.903922 6.972895 0.000000 2.882368 5.481384 5.646663 6.901133 3.952188 3.443718 2.194772 2.777401 2.838329 1.101918 4.297519 5.162405 6.264497 2.800368 4.181868 4.115479 5.156122 6.204953 5.134806 5.962122 7.436185 3.929249 0.000000 3.393057 4.346374 5.869431 7.126607 3.376275 2.691406 2.194917 2.781167 3.519107 1.103864 3.366699 4.590768 5.886060 4.105086 4.607647 5.472293 5.859427 6.261728 6.225899 6.587347 8.017347 3.061327 1.787697 0.000000 4.143546 5.072220 6.152037 7.807236 4.325720 2.845545 2.194929 3.511055 2.797560 1.104327 4.054577 5.734219 6.762238 3.304918 3.721125 4.455741 4.771374 6.894900 5.080615 6.605327 7.946998 2.850634 1.791131 1.798655 0.000000 2.629453 3.963930 3.525845 3.263998 2.082375 4.313739 4.131650 2.643944 5.083759 4.907955 3.397698 1.103664 2.203325 5.621989 5.859221 6.769350 6.973158 2.766833 7.381931 4.617935 5.814157 5.283660 5.053399 4.686508 5.946262 0.000000 3.901530 2.702560 4.125215 4.304959 2.088185 3.975508 4.412274 3.330060 5.552936 5.237727 2.699772 1.103637 2.172888 6.449455 6.068811 7.631503 7.317972 3.487400 8.023979 5.515486 6.534758 4.762450 5.722578 4.827670 6.128517 1.800413 0.000000 4.686425 4.197024 3.303812 2.613661 3.441236 5.415254 5.681180 4.438399 6.320844 6.849857 4.215115 2.168489 1.102918 7.056893 6.583274 7.942368 7.531541 2.133436 8.168678 4.576010 5.159911 6.250283 7.179442 6.737597 7.749751 2.558775 2.432978 0.000000 4.488522 2.909730 2.550320 3.263788 2.731073 4.143574 4.682362 3.836152 5.205121 6.031913 3.006855 2.178747 1.102910 6.180488 5.194317 7.015429 6.171033 2.167726 7.022011 4.021819 4.601384 4.854726 6.553375 6.046626 6.764617 3.099090 2.524933 1.796028 0.000000 2.805276 6.265021 4.789344 6.116682 4.457391 4.202534 2.759344 3.097223 2.183113 2.856824 5.017963 5.544158 6.184104 1.094566 3.437227 2.171427 3.916562 5.598917 3.439701 4.556311 5.945833 4.790697 2.229216 3.809909 3.289180 5.396990 6.413733 7.150096 6.506811 0.000000 4.706127 3.964868 3.937281 6.232668 3.923920 2.467518 2.784752 3.753764 2.177373 4.026403 3.285057 5.138899 5.216613 3.436168 1.094587 3.914747 2.175107 5.131024 3.439957 4.392297 5.181968 2.458520 4.700739 4.718471 3.997351 5.829222 5.714812 6.297725 4.733468 4.344714 0.000000 4.935215 8.007555 5.671346 7.116603 6.422402 5.952659 4.734150 5.205694 3.446179 5.072312 6.843042 7.440641 7.673096 2.172836 3.916059 1.095598 3.436740 6.743959 2.180486 4.837494 5.786516 6.360545 4.580533 6.130487 5.146387 7.376846 8.408043 8.651786 7.874492 2.492815 5.010158 0.000000 6.223000 6.377467 4.983453 7.227637 6.072161 4.889121 4.753352 5.628132 3.446133 5.814210 5.701926 7.152919 6.927399 3.918133 2.175366 3.437544 1.095719 6.371731 2.179553 4.693792 5.008897 4.855096 6.175650 6.735679 5.625407 7.707917 7.896565 7.972428 6.496456 5.012173 2.498315 4.346432 0.000000 6.324855 8.069212 5.771863 7.637676 7.071876 6.224684 5.483505 6.193452 3.941355 6.222066 7.123262 8.117535 8.003660 3.445358 3.445249 2.183032 2.181499 7.097116 1.095607 4.918082 5.337216 6.398405 6.141598 7.295145 6.084900 8.359936 9.036711 9.023630 7.888922 4.343884 4.345540 2.515960 2.515295 0.000000 3.623962 6.326641 2.121029 2.464241 4.505170 5.642857 4.924731 4.054628 4.425655 6.113085 5.476357 4.556987 4.018813 4.285203 4.739601 4.501918 4.943297 2.575723 4.838692 1.103778 2.193109 6.504673 5.937666 6.699798 6.859929 4.433231 5.643066 4.673634 4.512737 4.471360 5.227739 4.855891 5.570272 5.409488 0.000000 3.761832 5.740202 2.055929 3.769406 4.289572 4.684563 4.048512 3.753941 3.148740 5.357036 4.849319 4.836963 4.410575 3.198049 3.110240 3.241493 3.162288 3.278757 3.235785 1.100918 2.198789 5.374017 5.354237 6.117227 5.875123 5.027769 5.867588 5.325893 4.523688 3.794852 3.666894 3.879168 3.763640 3.878358 1.808544 0.000000 5.958177 7.643650 3.445148 4.156324 6.397547 7.039695 6.560511 6.101680 5.643333 7.890928 6.984934 6.528614 5.594013 5.558254 5.328902 5.183828 4.944106 4.213895 4.871900 2.167946 1.106021 7.687574 7.840689 8.621015 8.403398 6.676828 7.528675 6.195137 5.688136 6.108539 5.738810 5.519826 5.117164 4.999743 2.558430 2.538112 0.000000 5.871807 6.391512 2.723149 4.017692 5.631949 6.121840 6.008730 5.659438 5.249049 7.493121 5.942615 5.782958 4.702048 5.616921 4.658820 5.477001 4.496868 3.637661 4.942438 2.183118 1.103946 6.676605 7.692867 8.134362 7.957837 6.212329 6.652164 5.360691 4.485489 6.318283 4.739271 6.117018 4.477766 5.254021 3.108923 2.552171 1.789703 0.000000 5.784424 6.957560 2.801651 2.873042 5.820867 6.895206 6.631379 5.870467 6.090397 8.046552 6.489387 5.586035 4.386563 6.276008 5.864996 6.271491 5.867853 3.064848 6.081009 2.182995 1.102920 7.627787 8.098774 8.582919 8.702894 5.770561 6.494834 4.770332 4.528136 6.722281 6.031281 6.737711 6.059360 6.429109 2.518274 3.112091 1.789203 1.796889 0.000000 0.3723772 0.3023810 0.2127597 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 12033 LenP2D= 38745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.70D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.092912201137 -990.862350001745 0.230562199392 -991.403618415851 -0.541268414106 -991.495995883203 -0.092377467352 -991.570343034093 -0.074347150890 -991.579108220406 -0.008765186313 -991.580241736274 -0.001133515868 -991.580374138390 -0.000132402116 -991.580388454989 -0.000014316598 -991.580330147003 0.000058307986 -991.580331329217 -0.000001182214 -991.580330970899 0.000000358318 -991.580332025700 -0.000001054801 -991.580332071285 -0.000000045585 -991.580332074232 -0.000000002947 -991.580332074307 -0.000000000075 -991.580332074356 -0.000000000049 -991.580332074316 0.000000000040 -991.580332074 18 9.877345899013e+02 -5.898014863914e+03 2.127337071795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. 1.42498591e+00 -3.90599813e-01 -4.59803629e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004218186 0.025418161 0.071754237 -0.047351880 -0.007818522 -0.049865105 0.004909935 -0.016299111 -0.013861924 -0.020162063 0.045766024 0.051036180 0.009935407 0.004294493 -0.001202819 -0.006985500 0.012115483 0.023742431 -0.014961248 -0.001672410 -0.011711706 -0.016227794 -0.029886485 -0.077556080 -0.004791428 -0.002823488 0.003155801 0.005638300 -0.010215293 0.010023704 0.051266534 0.003664798 0.047942609 -0.002884557 -0.015692453 0.005944133 -0.015440601 0.003483710 -0.014963529 -0.001185043 -0.003531157 0.010650069 -0.001585694 -0.003333420 -0.007285169 0.004062311 0.004309301 0.008121104 0.003926647 0.001769949 -0.009766210 0.007192344 -0.035260104 -0.040227226 0.008506450 0.008361585 -0.000039278 0.011678111 -0.004887098 0.000062352 -0.004421985 0.009892387 -0.000745992 -0.000422226 -0.003953958 -0.007762301 0.000734674 0.002305044 0.002007560 -0.004999494 -0.001071071 -0.000721643 0.003697758 0.000263242 -0.003930953 0.002651850 -0.002491375 -0.008000249 0.005666922 0.004640508 0.001297652 0.004550378 -0.002041682 0.004087577 0.001221815 -0.000137831 0.008751574 -0.000240605 -0.000073388 -0.000230240 -0.002901170 -0.001522607 -0.002443722 0.001190635 0.001886723 0.003323400 0.001603599 0.001121368 -0.003813301 0.003220054 0.003314244 -0.000526424 0.002043059 0.001965493 -0.000081978 0.000565864 0.007891173 0.004307073 0.005725948 0.002606599 0.001315337 0.001339236 -0.002495865 -0.004887457 -0.000984727 0.000137037 0.002100513 0.077556080 0.017286599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -991.599304257795 -991.599327246800 -0.000022989005 -991.599327317777 -0.000000070977 -991.599327322809 -0.000000005032 -991.599327375729 -0.000000052920 -991.599327380163 -0.000000004434 -991.599327380435 -0.000000000272 -991.599327380457 -0.000000000022 -991.599327380447 0.000000000010 -991.599327380 9 9.868798999864e+02 -5.844675587142e+03 2.101192857032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. (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 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 -18.800026 -18.764520 -18.755947 -18.755318 -14.061800 -14.044470 -10.046139 -10.025243 -10.024526 -9.988260 -9.957092 -9.946728 -9.934193 -9.919420 -9.919418 -9.918882 -9.918749 -9.918516 -9.916896 -9.912789 -9.888567 -1.000614 -0.995768 -0.968161 -0.923712 -0.907694 -0.854975 -0.790977 -0.732665 -0.730509 -0.691657 -0.687331 -0.676284 -0.641996 -0.616115 -0.589362 -0.577441 -0.559662 -0.547459 -0.533507 -0.494243 -0.489651 -0.473058 -0.455648 -0.451155 -0.436810 -0.433863 -0.416609 -0.413698 -0.407139 -0.401341 -0.390465 -0.387221 -0.384305 -0.382650 -0.375644 -0.369569 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0.622540 0.624402 0.645199 0.656575 0.668238 0.684846 0.692523 0.705635 0.737878 0.750018 0.762492 0.785754 0.789485 0.808377 0.817853 0.836444 0.852251 0.856866 0.871951 0.884255 0.888710 0.902388 0.908996 0.918278 0.922689 0.940383 0.954540 0.961558 0.983376 0.999173 1.010726 1.027940 1.032761 1.049379 1.066711 1.075417 1.088568 1.098713 1.106101 1.114864 1.131430 1.144060 1.150720 1.161193 1.173634 1.192063 1.215868 1.228877 1.279000 1.306984 1.327233 1.346265 1.405984 1.464802 1.496031 1.522911 1.677123 1.688681 1.732454 1.765878 22.292015 22.385901 22.395167 22.458806 22.502219 22.545954 22.552278 22.557239 22.597917 22.628396 22.636791 22.639845 22.675312 22.685666 22.768106 31.467380 31.528134 41.518602 41.535654 41.544483 41.568174 29.115869 29.116840 29.117525 29.117076 22.043648 22.044367 15.958536 15.955778 15.957275 15.958095 15.958524 15.959337 15.954661 15.955549 15.955431 15.955098 15.955392 15.955880 15.954412 15.955823 15.956793 2.442793 2.243812 2.626049 2.817158 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1.961936 2.754883 2.025627 2.025255 2.021277 1.917552 2.051968 1.889897 1.598888 2.058391 1.984884 1.787196 1.921048 1.906059 2.597366 1.817673 2.330278 2.796517 2.932416 1.869536 2.298503 2.226082 2.327355 2.436625 2.066408 2.022163 2.250327 2.252405 2.354334 2.705778 2.132840 1.976753 2.167443 2.520392 2.361489 2.452383 2.541390 2.513845 2.542036 2.659699 2.672941 2.584543 2.625020 2.614420 2.823783 2.673735 2.789029 2.727963 2.810805 2.813355 2.893428 2.825365 2.916643 2.929675 2.983460 2.915863 2.898447 2.865395 3.015260 2.988168 2.960449 2.859938 2.926156 2.816771 2.787158 2.589181 2.827303 2.646363 2.671496 2.711735 2.780998 2.884839 2.800930 2.673915 2.691219 2.758563 2.705141 2.839812 2.782661 3.078609 2.935311 2.997629 3.490655 3.705483 3.724129 5.100781 5.109678 5.242033 5.251483 57.407160 57.397416 57.405650 57.401145 57.406352 57.406873 57.404164 57.402657 57.397450 57.382619 57.399457 57.382719 57.396742 57.398081 57.381942 80.072143 80.075713 105.847866 105.843274 105.843797 105.841352 9.868798999864D+02 PT8713.800S 2018-04-13T23:08:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.182369 -0.206555 -0.263232 -0.201888 -0.221201 -0.454330 0.019026 0.198942 0.510716 -0.715902 0.197105 -0.402856 -0.493204 -0.369366 -0.426063 -0.259190 -0.240447 0.255873 -0.248448 -0.238055 -0.696615 0.316068 0.248657 0.241878 0.234069 0.259081 0.249800 0.234258 0.271063 0.275495 0.236002 0.235723 0.233514 0.236889 0.227236 0.237405 0.220448 0.224913 0.255559 0.00000 -14.04447 -10.04614 -10.02524 -10.02453 -9.98826 -9.95709 -9.94673 -9.93419 -9.91942 -9.91942 -9.91888 -9.91875 -9.91852 -9.91690 -9.91279 -9.88857 -1.00061 -0.99577 -0.96816 -0.92371 -0.90769 -0.85497 -0.79098 -0.73267 -0.73051 -0.69166 -0.68733 -0.67628 -0.64200 -0.61612 -0.58936 -0.57744 -0.55966 -0.54746 -0.53351 -0.49424 -0.48965 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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 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 -18.80003 -18.76452 -18.75595 -18.75532 -14.06180 -14.04447 -10.04614 -10.02524 -10.02453 -9.98826 -9.95709 -9.94673 -9.93419 -9.91942 -9.91942 -9.91888 -9.91875 -9.91852 -9.91690 -9.91279 -9.88857 -1.00061 -0.99577 -0.96816 -0.92371 -0.90769 -0.85497 -0.79098 -0.73267 -0.73051 -0.69166 -0.68733 -0.67628 -0.64200 -0.61612 -0.58936 -0.57744 -0.55966 -0.54746 -0.53351 -0.49424 -0.48965 -0.47306 -0.45565 -0.45115 -0.43681 -0.43386 -0.41661 -0.41370 -0.40714 -0.40134 -0.39046 -0.38722 -0.38430 -0.38265 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0.51555 0.25355 0.51538 0.25073 0.51017 0.25083 0.51543 0.24340 0.50715 0.27725 0.50877 0.26807 0.50855 0.24299 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.220758 -0.242678 -0.275426 -0.236986 -0.186023 -0.444294 0.033100 0.213507 0.472019 -0.698024 0.186064 -0.401501 -0.470129 -0.356014 -0.407396 -0.251446 -0.233865 0.271367 -0.245961 -0.249961 -0.669490 0.326366 0.245098 0.235238 0.231862 0.259593 0.255617 0.237896 0.259465 0.249145 0.250766 0.230656 0.230902 0.233892 0.239002 0.241177 0.215604 0.223159 0.248454 0.00000 1.56626851e+00 -4.87575693e-01 -3.94000085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9811 -1.2393 -1.0014 4.2881 -119.4385 -119.0757 -130.2220 5.2497 -0.9671 -8.5971 3.4736 3.8363 -7.3099 5.2497 -0.9671 -8.5971 -4.3538 -27.7182 13.5000 53.3452 1.2571 11.8159 40.9710 4.2604 5.3791 31.4257 -3507.0631 -2753.0557 -970.1157 220.7043 5.1926 66.1116 -48.1406 -58.4402 -34.1524 -1144.1757 -768.5238 -653.0247 -94.8087 -21.5692 -10.7632 0 -991.5993274 4.335E-9 1.191E-5 2.5825284,2.8522227,-5.4347511,3.9030493,-0.7190099,-6.3917224 C01 [X(C15H18N2O4)] 1.5662685 -0.4875757 -0.3940001 @ -0.000008295 0.000011497 0.000003831 -0.000001792 0.000006861 -0.000009247 -0.000023874 -0.000016562 -0.000003668 -0.000020512 0.000032504 0.000034124 -0.000020663 -0.000001653 -0.000004014 -0.000006451 0.000033215 -0.000025723 0.000008105 -0.000021709 0.000003518 0.000011438 -0.000020225 0.000002411 -0.000006011 0.000011404 0.000007671 -0.000020682 0.000018893 -0.000018391 0.000004001 -0.000000599 -0.000000429 0.000002663 0.000011893 -0.000017541 -0.000000389 -0.000015064 0.000013762 -0.000008789 -0.000006990 -0.000006905 0.000012273 0.000002337 -0.000004186 -0.000000459 -0.000006163 0.000008033 -0.000001408 -0.000003808 0.000008274 0.000032890 -0.000016493 -0.000046467 0.000003908 -0.000003505 0.000002891 0.000017339 0.000023563 0.000011447 -0.000005404 -0.000008620 -0.000000527 0.000001011 -0.000018784 0.000007726 0.000001542 -0.000007138 -0.000002472 -0.000007256 -0.000005199 -0.000002948 0.000001866 -0.000006384 -0.000003539 -0.000005673 -0.000001016 -0.000004005 -0.000003507 0.000006632 -0.000008920 -0.000000029 0.000003232 -0.000000511 0.000007369 0.000011228 -0.000005324 -0.000002463 -0.000008911 0.000004033 0.000001023 0.000002301 0.000002793 0.000000003 -0.000007119 0.000005926 0.000003834 -0.000000270 0.000004391 0.000001691 -0.000001864 0.000010065 0.000005656 -0.000004154 0.000002868 0.000006047 0.000000816 0.000005115 0.000006380 -0.000001944 0.000016124 0.000009171 0.000002834 0.000006163 0.000005451 0.000004962 0.000003651 272.1714999999998 AuxInfo=1/0/N:21,10,20,19,16,17,14,15,13,12,9,18,8,11,7,6,5,4,1,2,3/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:39O1O1OO1NNCC3C3CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s7;s7;s7;s2s5s6;s5;s12;s9;s9;s14;s15;s3s4s13;s16s17;s3;s20;s6;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000289060 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:21,10,20,19,16,17,14,15,13,12,9,18,8,11,7,6,5,4,1,2,3/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:39O1O1OO1NNCC3C3CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s7;s7;s7;s2s5s6;s5;s12;s9;s9;s14;s15;s3s4s13;s16s17;s3;s20;s6;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6231.inp" -scrdir="/scratch/" chk=000289060-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 000289060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000234 0.000055 0.111023 0.027625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.826251e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.0035024544 246 576 246 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:21,10,20,19,16,17,14,15,13,12,9,18,8,11,7,6,5,4,1,2,3/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:39O1O1OO1NNCC3C3CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s7;s7;s7;s2s5s6;s5;s12;s9;s9;s14;s15;s3s4s13;s16s17;s3;s20;s6;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705625 0.000000 3.424371 4.394333 0.000000 4.106512 5.749498 2.337075 0.000000 2.369950 2.389824 3.058870 4.154312 0.000000 3.567920 2.383561 4.182442 5.989785 2.251588 0.000000 2.520353 3.620577 3.987658 5.680394 2.382309 1.475029 0.000000 1.254150 3.548708 3.186456 4.388416 1.396239 2.343676 1.565996 0.000000 3.126846 4.644074 3.830806 5.787466 3.469919 2.518474 1.542254 2.545664 0.000000 3.114807 4.593642 5.436670 6.896152 3.449744 2.499517 1.552947 2.542325 2.564468 0.000000 3.560493 1.255217 3.748403 5.250677 1.435028 1.385929 2.401675 2.350744 3.504623 3.471556 0.000000 3.002558 2.950776 3.149836 3.411624 1.466169 3.655387 3.814037 2.543693 4.783014 4.794166 2.541238 0.000000 3.875880 3.472155 2.397659 2.469396 2.522670 4.409618 4.650497 3.491197 5.236524 5.900588 3.299727 1.556327 0.000000 3.225336 5.939614 4.388353 6.055385 4.399523 3.832311 2.562062 3.189358 1.419423 3.061459 4.743214 5.571645 6.023696 0.000000 4.292986 4.696666 3.880814 6.119435 4.104229 2.862235 2.579377 3.564288 1.416067 3.730575 3.796941 5.348465 5.483724 2.442694 0.000000 4.436577 7.022809 4.936627 6.632764 5.603879 4.974785 3.865422 4.476990 2.457231 4.399051 5.892501 6.700087 6.916614 1.411712 2.820534 0.000000 5.268243 6.012452 4.499017 6.698570 5.380038 4.275123 3.879283 4.755550 2.457649 4.888721 5.165503 6.521360 6.458568 2.822451 1.413936 2.441884 0.000000 3.591523 4.558897 1.396067 1.252598 3.125414 4.850331 4.716736 3.539454 4.902666 6.037261 4.079429 2.558473 1.519728 5.414839 5.145771 6.097905 5.867564 0.000000 5.335320 7.062316 4.997820 6.946619 6.026561 5.159601 4.387927 5.134801 2.845764 5.164730 6.076311 7.126473 7.121320 2.452230 2.451382 1.414873 1.413048 6.315445 0.000000 3.879974 5.768528 1.499335 2.779989 4.269772 5.127486 4.610112 3.968896 3.996831 5.961131 4.994729 4.474110 3.794000 4.119647 4.015513 4.283778 4.191281 2.463907 4.329919 0.000000 5.395474 6.670480 2.491299 3.342673 5.526232 6.295778 5.966027 5.414338 5.240394 7.379617 6.092865 5.575215 4.553228 5.394970 4.929108 5.282296 4.813186 3.238855 5.003533 1.530577 0.000000 4.533891 2.708073 5.006384 6.923631 3.221641 1.018027 2.212937 3.335510 2.983507 2.883901 2.104159 4.570585 5.263546 4.324161 3.034812 5.350870 4.376658 5.751876 5.378090 5.903921 6.972895 0.000000 2.882368 5.481384 5.646663 6.901134 3.952188 3.443718 2.194772 2.777402 2.838330 1.101918 4.297519 5.162405 6.264498 2.800368 4.181868 4.115479 5.156122 6.204953 5.134806 5.962122 7.436185 3.929249 0.000000 3.393057 4.346374 5.869430 7.126607 3.376274 2.691405 2.194916 2.781167 3.519106 1.103864 3.366699 4.590768 5.886059 4.105086 4.607646 5.472293 5.859427 6.261727 6.225899 6.587346 8.017346 3.061326 1.787698 0.000000 4.143547 5.072220 6.152036 7.807236 4.325720 2.845545 2.194929 3.511055 2.797560 1.104327 4.054577 5.734219 6.762238 3.304917 3.721124 4.455740 4.771374 6.894900 5.080615 6.605326 7.946997 2.850634 1.791131 1.798655 0.000000 2.629453 3.963930 3.525844 3.263998 2.082374 4.313739 4.131650 2.643944 5.083759 4.907955 3.397697 1.103664 2.203325 5.621989 5.859221 6.769350 6.973159 2.766833 7.381931 4.617934 5.814156 5.283659 5.053400 4.686508 5.946262 0.000000 3.901530 2.702560 4.125215 4.304959 2.088185 3.975508 4.412274 3.330060 5.552935 5.237727 2.699772 1.103637 2.172888 6.449455 6.068810 7.631503 7.317972 3.487400 8.023979 5.515486 6.534757 4.762449 5.722579 4.827669 6.128517 1.800413 0.000000 4.686425 4.197024 3.303812 2.613661 3.441237 5.415254 5.681180 4.438399 6.320844 6.849857 4.215114 2.168489 1.102918 7.056894 6.583274 7.942368 7.531541 2.133435 8.168678 4.576009 5.159910 6.250282 7.179442 6.737596 7.749751 2.558774 2.432978 0.000000 4.488522 2.909730 2.550320 3.263788 2.731073 4.143574 4.682362 3.836152 5.205121 6.031913 3.006855 2.178747 1.102909 6.180488 5.194317 7.015429 6.171033 2.167726 7.022011 4.021819 4.601384 4.854726 6.553375 6.046625 6.764617 3.099090 2.524932 1.796027 0.000000 2.805276 6.265021 4.789344 6.116682 4.457390 4.202533 2.759344 3.097223 2.183112 2.856824 5.017963 5.544157 6.184104 1.094566 3.437227 2.171427 3.916562 5.598918 3.439701 4.556311 5.945833 4.790697 2.229215 3.809909 3.289180 5.396991 6.413733 7.150096 6.506811 0.000000 4.706127 3.964867 3.937281 6.232668 3.923920 2.467517 2.784752 3.753764 2.177373 4.026404 3.285057 5.138898 5.216612 3.436169 1.094587 3.914747 2.175108 5.131024 3.439957 4.392296 5.181968 2.458520 4.700739 4.718471 3.997351 5.829222 5.714811 6.297724 4.733467 4.344714 0.000000 4.935215 8.007555 5.671345 7.116603 6.422402 5.952658 4.734150 5.205694 3.446179 5.072311 6.843042 7.440640 7.673096 2.172835 3.916059 1.095598 3.436740 6.743959 2.180487 4.837494 5.786516 6.360545 4.580532 6.130486 5.146387 7.376846 8.408043 8.651785 7.874491 2.492814 5.010159 0.000000 6.223001 6.377467 4.983453 7.227637 6.072161 4.889121 4.753352 5.628133 3.446133 5.814211 5.701927 7.152919 6.927399 3.918134 2.175367 3.437544 1.095719 6.371732 2.179553 4.693792 5.008897 4.855097 6.175650 6.735679 5.625407 7.707917 7.896565 7.972428 6.496457 5.012173 2.498315 4.346432 0.000000 6.324856 8.069212 5.771864 7.637677 7.071876 6.224683 5.483505 6.193452 3.941356 6.222066 7.123262 8.117535 8.003660 3.445359 3.445250 2.183032 2.181499 7.097117 1.095608 4.918082 5.337216 6.398406 6.141598 7.295146 6.084900 8.359937 9.036711 9.023629 7.888922 4.343884 4.345541 2.515961 2.515295 0.000000 3.623962 6.326641 2.121029 2.464240 4.505170 5.642857 4.924732 4.054628 4.425655 6.113085 5.476357 4.556987 4.018812 4.285204 4.739601 4.501919 4.943297 2.575723 4.838693 1.103778 2.193108 6.504674 5.937667 6.699798 6.859929 4.433231 5.643066 4.673633 4.512737 4.471360 5.227739 4.855891 5.570272 5.409489 0.000000 3.761832 5.740202 2.055929 3.769406 4.289571 4.684562 4.048512 3.753941 3.148740 5.357036 4.849318 4.836962 4.410574 3.198049 3.110240 3.241494 3.162288 3.278757 3.235785 1.100918 2.198789 5.374016 5.354237 6.117226 5.875123 5.027769 5.867587 5.325892 4.523687 3.794852 3.666894 3.879169 3.763640 3.878358 1.808544 0.000000 5.958177 7.643650 3.445148 4.156325 6.397547 7.039694 6.560511 6.101681 5.643333 7.890928 6.984934 6.528614 5.594013 5.558254 5.328902 5.183827 4.944106 4.213895 4.871900 2.167947 1.106021 7.687574 7.840689 8.621014 8.403397 6.676828 7.528675 6.195137 5.688136 6.108539 5.738810 5.519826 5.117164 4.999743 2.558430 2.538112 0.000000 5.871807 6.391513 2.723149 4.017692 5.631949 6.121840 6.008730 5.659438 5.249049 7.493121 5.942616 5.782958 4.702047 5.616921 4.658820 5.477001 4.496868 3.637661 4.942438 2.183118 1.103946 6.676606 7.692867 8.134361 7.957837 6.212329 6.652163 5.360691 4.485489 6.318283 4.739270 6.117018 4.477766 5.254021 3.108922 2.552170 1.789702 0.000000 5.784424 6.957561 2.801652 2.873042 5.820868 6.895206 6.631379 5.870467 6.090398 8.046552 6.489387 5.586034 4.386562 6.276009 5.864996 6.271492 5.867854 3.064848 6.081010 2.182996 1.102920 7.627788 8.098774 8.582919 8.702894 5.770561 6.494834 4.770331 4.528136 6.722282 6.031281 6.737712 6.059361 6.429109 2.518274 3.112091 1.789204 1.796889 0.000000 C15H18N2O4 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 0 272.1714999999998 AuxInfo=1/0/N:21,10,20,19,16,17,14,15,13,12,9,18,8,11,7,6,5,4,1,2,3/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:39O1O1OO1NNCC3C3CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s7;s7;s7;s2s5s6;s5;s12;s9;s9;s14;s15;s3s4s13;s16s17;s3;s20;s6;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3723772 0.3023810 0.2127597 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= 13203 NPrTT= 67656 LenC2= 12033 LenP2D= 38745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.70D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.101891955769 -990.711427497341 0.390464458428 -991.410241672161 -0.698814174820 -991.550316094902 -0.140074422741 -991.586596289406 -0.036280194504 -991.597482793095 -0.010886503689 -991.599092879463 -0.001610086367 -991.599235978162 -0.000143098699 -991.599252883025 -0.000016904863 -991.599237132025 0.000015750999 -991.599237430337 -0.000000298312 -991.599237854625 -0.000000424287 -991.599238856419 -0.000001001794 -991.599239026306 -0.000000169887 -991.599239031601 -0.000000005295 -991.599239031800 -0.000000000199 -991.599239031888 -0.000000000089 -991.599239031967 -0.000000000079 -991.599239032 18 9.868804197078e+02 -5.844676539023e+03 2.101193377829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652544 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= 830000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.09D+02 5.61D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.04D+02 2.08D+00. 117 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.85D-01 7.59D-02. 117 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.60D-04 8.51D-04. 82 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.59D-08 1.25D-05. 10 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.95D-12 1.95D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.34D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 563 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.134 -29.094 173.179 5.253 -4.936 165.028 321.165 -62.828 284.350 16.582 -38.243 369.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5775.100S 2018-04-13T23:33:02.000+02:00 -18.80000 -18.76448 -18.75595 -18.75530 -14.06180 -14.04447 -10.04614 -10.02523 -10.02451 -9.98827 -9.95709 -9.94674 -9.93419 -9.91941 -9.91941 -9.91887 -9.91874 -9.91851 -9.91689 -9.91279 -9.88857 -1.00061 -0.99577 -0.96815 -0.92370 -0.90769 -0.85497 -0.79097 -0.73266 -0.73051 -0.69166 -0.68733 -0.67628 -0.64199 -0.61611 -0.58936 -0.57744 -0.55966 -0.54746 -0.53351 -0.49425 -0.48965 -0.47306 -0.45565 -0.45115 -0.43680 -0.43386 -0.41661 -0.41370 -0.40714 -0.40134 -0.39046 -0.38722 -0.38430 -0.38265 -0.37564 -0.36957 -0.36413 -0.35813 -0.35264 -0.34742 -0.34233 -0.34150 -0.33342 -0.32469 -0.31568 -0.31318 -0.31245 -0.28727 -0.25295 -0.24939 -0.24508 -0.23911 -0.23580 -0.23519 -0.22273 -0.22167 -0.06800 -0.05046 -0.04688 -0.04424 -0.00053 0.04385 0.05559 0.07439 0.08341 0.08573 0.08905 0.09225 0.10042 0.10698 0.11123 0.11586 0.12323 0.12542 0.12702 0.13177 0.14189 0.14737 0.15085 0.15532 0.15707 0.15990 0.16115 0.16401 0.17485 0.18264 0.18434 0.19283 0.19448 0.19913 0.20610 0.21017 0.21269 0.22886 0.23170 0.24358 0.24735 0.25705 0.25763 0.26147 0.26566 0.27505 0.28107 0.28549 0.28912 0.30502 0.30935 0.31209 0.32544 0.33328 0.33841 0.34446 0.35413 0.36369 0.36510 0.36979 0.37358 0.37667 0.38021 0.38830 0.39111 0.40609 0.41013 0.41553 0.42776 0.44015 0.44107 0.45780 0.46164 0.46670 0.47572 0.48106 0.48784 0.49151 0.49704 0.51428 0.52304 0.53989 0.54582 0.54775 0.57050 0.58513 0.59205 0.60900 0.62254 0.62444 0.64520 0.65657 0.66825 0.68484 0.69255 0.70564 0.73784 0.74997 0.76250 0.78572 0.78949 0.80841 0.81787 0.83646 0.85226 0.85686 0.87196 0.88424 0.88871 0.90238 0.90899 0.91826 0.92270 0.94037 0.95455 0.96156 0.98339 0.99917 1.01073 1.02795 1.03275 1.04939 1.06670 1.07542 1.08856 1.09874 1.10611 1.11487 1.13144 1.14408 1.15073 1.16122 1.17361 1.19207 1.21589 1.22889 1.27899 1.30700 1.32725 1.34631 1.40600 1.46485 1.49604 1.52293 1.67715 1.68869 1.73249 1.76594 22.29202 22.38590 22.39518 22.45882 22.50221 22.54596 22.55229 22.55725 22.59793 22.62839 22.63680 22.63985 22.67532 22.68567 22.76811 31.46738 31.52814 41.51863 41.53567 41.54448 41.56821 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.220982 -0.242656 -0.275507 -0.237095 -0.186350 -0.444278 0.032610 0.214140 0.471966 -0.697844 0.186162 -0.401113 -0.470342 -0.355764 -0.407341 -0.251399 -0.233846 0.271540 -0.245926 -0.249893 -0.669558 0.326363 0.245102 0.235244 0.231838 0.259488 0.255543 0.237892 0.259470 0.249057 0.250674 0.230642 0.230870 0.233857 0.239028 0.241153 0.215609 0.223169 0.248479 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 O O O O N N C C C C C C C C C C C C C C C -0.220982 -0.242656 -0.275507 -0.237095 -0.186350 -0.117916 0.032610 0.214140 0.471966 0.014341 0.186162 0.113917 0.027021 -0.106708 -0.156667 -0.020757 -0.002976 0.271540 -0.012069 0.230288 0.017699 0.00000 -1.60979054e+00 -2.79566667e-01 4.19649201e-01 1.93134002e+02 -2.90943230e+01 1.73178819e+02 5.25250648e+00 -4.93618584e+00 1.65028213e+02 -11.7021 -8.6426 -0.0006 -0.0004 -0.0002 6.3359 12.0177 15.2400 35.8692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.2891 14.4541 35.8287 40.8199 51.8051 63.7498 84.1007 91.4079 110.6389 131.5298 186.9709 201.4629 203.8447 210.8110 235.2323 257.3555 276.9166 289.4422 322.9490 331.1068 340.6273 374.0043 402.1799 441.0294 444.1511 482.3983 489.5454 525.2353 573.0254 586.3060 615.2674 643.5500 650.5700 680.9504 691.3476 703.3975 705.4795 729.3495 746.3518 778.6609 800.3978 808.3171 847.4063 852.8250 891.4125 922.2709 948.4430 955.6058 960.7136 978.2465 990.0977 997.7425 1017.0453 1024.4142 1033.9797 1069.7344 1081.0244 1094.7673 1097.1588 1124.6669 1153.9315 1156.6296 1164.3322 1174.2391 1194.2055 1217.8423 1241.2644 1252.8490 1275.3301 1291.7963 1319.5082 1341.9457 1351.6002 1353.8949 1359.3213 1378.3855 1380.9987 1388.0574 1393.0389 1434.0788 1447.9372 1453.4812 1456.3377 1463.0240 1464.6928 1471.6197 1482.8862 1484.2988 1590.6798 1609.6329 1641.0400 1653.4441 1713.5296 2991.0923 2995.4491 3027.5642 3034.0686 3035.7116 3086.1177 3093.7862 3095.3303 3095.6620 3107.4299 3111.3418 3124.4265 3127.5753 3137.3169 3150.4937 3158.8184 3169.3287 3603.8350 3.3322 4.3910 4.3351 5.1084 5.9712 3.8745 7.4257 4.6151 5.1070 4.9981 4.9505 2.6243 1.4340 1.4776 1.8898 3.7941 2.4443 2.2721 5.7735 6.3914 3.8357 4.8673 2.8027 3.0080 2.7789 3.2379 1.2458 4.3618 4.9762 5.6152 6.3817 5.7535 3.5806 5.5799 6.3015 2.8904 2.3353 5.4656 2.6833 2.1124 2.1890 1.8443 2.6447 1.2525 3.0406 1.4401 2.1187 2.4086 2.0827 1.3849 5.6761 1.3336 3.1400 2.5293 3.2885 2.2385 1.7097 2.0859 1.9618 3.1625 2.9195 1.6825 3.2847 1.0569 1.1218 3.0986 3.3851 1.5112 1.1414 1.8005 1.3389 1.4028 1.6187 1.6430 1.5541 2.6835 3.2380 1.2380 1.4435 2.2001 1.1015 1.1119 1.0964 1.0440 1.1085 1.0577 2.0049 1.0532 6.1253 6.0478 9.0865 11.1872 9.7488 1.0359 1.0350 1.0587 1.0600 1.0606 1.0971 1.1051 1.1019 1.1016 1.1045 1.0996 1.1067 1.0849 1.0883 1.0924 1.0956 1.1009 1.0799 0.0000 0.0005 0.0033 0.0050 0.0094 0.0093 0.0309 0.0227 0.0368 0.0509 0.1020 0.0628 0.0351 0.0387 0.0616 0.1481 0.1104 0.1121 0.3548 0.4128 0.2622 0.4011 0.2671 0.3447 0.3230 0.4439 0.1759 0.7090 0.9627 1.1373 1.4234 1.4039 0.8929 1.5244 1.7745 0.8426 0.6848 1.7130 0.8806 0.7546 0.8262 0.7100 1.1189 0.5367 1.4235 0.7217 1.1229 1.2959 1.1325 0.7809 3.2784 0.7822 1.9136 1.5639 2.0714 1.5093 1.1772 1.4729 1.3914 2.3568 2.2904 1.3262 2.6236 0.8587 0.9426 2.7077 3.0729 1.3975 1.0938 1.7702 1.3735 1.4884 1.7422 1.7745 1.6919 3.0039 3.6384 1.4053 1.6505 2.6659 1.3606 1.3840 1.3701 1.3166 1.4011 1.3496 2.5976 1.3671 9.1315 9.2321 14.4174 18.0198 16.8649 5.4606 5.4718 5.7176 5.7494 5.7584 6.1562 6.2321 6.2202 6.2198 6.2839 6.2717 6.3652 6.2526 6.3113 6.3882 6.4409 6.5152 8.2633 0.5002 0.3967 0.1216 0.3501 0.0808 1.3663 0.1699 0.5346 5.9566 0.4738 4.5169 2.5678 1.4930 1.3246 2.1011 1.3940 3.5313 6.1298 5.4802 9.3928 1.9764 14.8791 1.1838 3.7526 18.9780 9.1213 134.4112 21.8928 3.0848 6.8151 0.4802 8.8592 0.6021 7.3603 5.1295 14.0961 49.5816 13.3074 13.9632 48.8376 2.6938 1.3917 9.2633 1.5170 11.8697 3.4924 14.1429 14.5635 15.0793 0.8741 0.8812 0.0420 70.4051 33.4825 17.9116 7.2940 10.9282 32.8871 4.1039 34.2580 76.7238 13.6345 43.7471 0.1987 2.6841 6.0156 44.5615 54.0323 7.0655 87.8568 3.2825 50.4861 92.4191 50.1876 23.9180 49.2667 35.9911 25.6436 60.6751 20.3647 37.7100 33.9768 3.8856 14.2559 4.8358 15.9084 18.1975 11.4182 0.1077 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