Gaussian 09 GINC-KIMIK2065 CBGUSER 000104071 EM64L-G09RevD.01 29-Jul-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 252.14209999999986 0 1 AuxInfo=1/0/N:17,18,12,16,10,14,19,9,11,13,15,8,6,7,5,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1/rA:33O1O1OO1NNNN2C3CC3CC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s8s9;s10;s1s7s9;s5s8;s2s6s7;s12;s6;s7;s3s4s16;s10;s10;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-531.inp" -scrdir="/scratch/" chk=000104071.chk nprocshared=4 mem=3GB #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 000104071 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 14 16 16 16 17 17 17 18 18 18 13 15 19 33 19 9 10 14 11 15 17 13 15 18 11 14 11 13 12 20 21 16 22 23 24 19 25 26 27 28 29 30 31 32 1.2279 1.2363 1.3562 0.981 1.2241 1.3654 1.4433 1.371 1.3881 1.4174 1.4577 1.4203 1.4417 1.4591 1.3691 1.317 1.3682 1.427 1.5298 1.0969 1.0939 1.525 1.0979 1.0978 1.0817 1.5081 1.0954 1.0959 1.0929 1.0944 1.0943 1.0922 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 9 9 10 11 11 15 13 13 15 11 5 5 11 5 5 5 12 12 20 6 6 8 10 10 10 16 16 22 1 1 7 5 5 8 2 2 6 12 12 12 19 19 25 6 6 6 27 27 28 7 7 7 30 30 31 3 3 4 3 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 33 10 14 14 15 17 17 15 18 18 14 11 13 13 12 20 21 20 21 21 8 9 9 16 22 23 22 23 23 7 9 9 8 24 24 6 7 7 19 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 16 16 111.9186 127.5095 106.9477 125.5428 119.519 119.8939 120.5871 126.7457 116.6282 116.626 104.2498 105.0563 130.3754 124.5682 112.0006 107.3147 108.8706 110.0526 111.7326 106.6317 126.4024 121.9046 111.693 112.3129 109.7392 109.5038 109.5852 109.5508 105.9488 124.9158 123.6117 111.4725 112.0531 122.4184 125.5284 122.3667 121.8433 115.7899 112.3346 109.8582 109.577 108.1669 107.899 108.9259 111.5574 108.9656 108.9614 108.8077 108.8177 109.7143 112.8702 108.5948 108.5883 109.2602 109.2626 108.1551 123.4005 112.6173 123.9813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 10 10 14 14 9 9 9 14 14 14 9 9 10 10 15 15 17 17 11 11 17 17 11 11 11 15 15 15 15 15 18 18 13 13 18 18 13 13 13 15 15 15 14 14 11 11 5 5 13 13 5 5 11 11 5 5 5 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 12 12 25 25 26 26 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 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 19 19 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 11 11 14 14 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 4 16 11 13 11 13 12 20 21 12 20 21 8 24 8 24 8 9 8 9 2 7 2 7 27 28 29 27 28 29 1 9 1 9 2 6 2 6 30 31 32 30 31 32 6 9 5 24 6 8 6 8 1 7 1 7 16 22 23 16 22 23 16 22 23 19 25 26 19 25 26 19 25 26 3 4 3 4 3 4 0.1272 179.7902 -179.9655 -0.0347 0.0111 179.9419 89.972 -149.1424 -34.0936 -90.0004 30.8851 145.9339 0.0014 -179.9042 179.9785 0.073 179.9974 0.0278 -0.0384 179.992 -179.9901 -0.0556 0.046 179.9804 179.9822 59.8295 -59.8555 -0.054 -120.2067 120.1083 179.9851 -0.0056 -0.0262 179.9831 179.9812 0.0464 -0.0075 -179.9423 -0.0258 -121.3333 121.2801 179.964 58.6566 -58.7301 -179.9516 0.0206 -0.0131 179.8889 179.9537 -0.02 0.0177 -179.956 0.0625 -179.9467 179.9813 -0.0278 -179.6899 58.1547 -57.745 61.0228 -61.1326 -177.0323 -57.2389 -179.3943 64.706 177.2696 -62.2819 57.3517 -60.4876 59.9609 179.5945 55.3514 175.7999 -64.5665 -176.8075 2.8532 61.7715 -118.5679 -55.9196 123.7411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8778 LenP2D= 28542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.35D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00216 0.00286 0.00378 0.00910 0.00927 0.01171 0.01268 0.01280 0.01395 0.01629 0.02021 0.02083 0.02220 0.02251 0.02343 0.03631 0.03666 0.03762 0.04198 0.04468 0.04648 0.04946 0.05111 0.05267 0.05390 0.07597 0.07656 0.07787 0.07796 0.08018 0.09655 0.09765 0.11918 0.12861 0.13141 0.14254 0.15997 0.16000 0.16009 0.16046 0.16070 0.16240 0.16655 0.20925 0.21934 0.22216 0.22364 0.23830 0.24976 0.24989 0.25000 0.25004 0.25038 0.25063 0.25263 0.25482 0.26911 0.27885 0.29485 0.30069 0.31264 0.33946 0.33967 0.34075 0.34148 0.34186 0.34284 0.34304 0.34316 0.34403 0.34493 0.34666 0.34919 0.35821 0.36630 0.37196 0.37722 0.39437 0.40393 0.41497 0.42795 0.43959 0.46281 0.48037 0.50476 0.51376 0.51587 0.52698 0.60859 0.87620 0.90730 0.96614 RFO step: Lambda=-2.18724399D-08. 1 2 0.00044981 0.00000023 0.00000020 0.00000004 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 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 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 2.40512 2.38718 2.65168 1.88184 2.36102 2.65481 2.79363 2.61691 2.61925 2.67423 2.78979 2.71640 2.69825 2.79955 2.62436 2.57095 2.65589 2.72142 2.91666 2.08979 2.08595 2.90950 2.08822 2.08576 2.05514 2.86718 2.09578 2.09040 2.07770 2.08393 2.08384 2.07795 2.08278 2.08268 1.90706 2.19981 1.85375 2.22834 2.08982 2.10278 2.09058 2.21800 2.05527 2.00992 1.80956 1.83726 2.28980 2.15581 1.95807 1.87549 1.88115 1.93600 1.91532 1.89580 2.20761 2.12538 1.95018 1.93081 1.92678 1.90186 1.92181 1.90734 1.87416 2.13198 2.20902 1.94218 1.97399 2.13916 2.17003 2.13459 2.11349 2.03511 1.95999 1.94666 1.94158 1.87212 1.88814 1.85027 1.87797 1.92026 1.91989 1.92458 1.92547 1.89583 1.87328 1.92076 1.92045 1.92992 1.93063 1.88909 2.13116 1.93295 2.21902 -0.00100 -3.13172 -3.09890 0.06932 -0.00846 -3.12342 1.32624 -2.82449 -0.78426 -1.75329 0.37917 2.41940 0.00813 -3.13729 3.09746 -0.04795 -3.13107 0.00429 0.00951 -3.13832 3.14155 0.00171 0.00097 -3.13887 -3.13674 1.04923 -1.03865 0.00384 -2.09338 2.10192 3.13680 -0.00609 -0.00179 3.13850 -3.14033 -0.00048 -0.00167 3.13818 0.00369 -2.09744 2.10551 -3.13525 1.04679 -1.03344 3.13420 -0.00169 -0.00405 3.14145 -3.12971 0.00648 -0.01215 3.12404 -0.02001 3.12295 -3.13079 0.01217 -3.07543 1.07607 -0.97816 1.11010 -1.02158 -3.07581 -0.98475 -3.11644 1.11252 -3.04555 -0.94342 1.11848 -0.91095 1.19118 -3.03011 1.14365 -3.03741 -0.97551 -3.00996 0.14318 1.12852 -2.00153 -0.86049 2.29265 0.00004 0.00003 -0.00003 0.00001 0.00007 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00005 0.00000 0.00002 0.00001 -0.00004 0.00007 0.00001 -0.00001 -0.00004 0.00003 0.00006 -0.00003 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00006 -0.00002 -0.00006 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00006 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00004 0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00004 0.00003 -0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00009 0.00029 0.00023 -0.00008 -0.00015 -0.00012 -0.00009 -0.00015 0.00033 0.00036 0.00031 0.00019 -0.00003 -0.00019 -0.00041 0.00003 -0.00001 0.00001 -0.00004 0.00007 -0.00004 0.00009 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00011 -0.00003 0.00009 -0.00005 -0.00004 0.00007 -0.00003 0.00008 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00011 0.00015 -0.00021 0.00002 0.00000 -0.00004 0.00006 0.00002 -0.00011 0.00004 -0.00018 -0.00003 0.00039 0.00037 0.00037 0.00035 0.00032 0.00033 0.00042 0.00039 0.00040 0.00037 0.00042 0.00043 0.00039 0.00043 0.00045 0.00036 0.00040 0.00042 -0.00045 -0.00052 -0.00052 -0.00059 -0.00052 -0.00060 0.00004 0.00004 -0.00003 0.00002 0.00005 0.00000 0.00001 0.00003 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00004 0.00006 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00005 -0.00006 0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00004 0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00004 0.00005 -0.00002 0.00005 0.00008 -0.00006 0.00010 -0.00016 0.00000 -0.00004 -0.00003 -0.00002 0.00008 0.00009 0.00010 0.00004 0.00006 -0.00006 -0.00004 -0.00020 -0.00002 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0.00007 0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00005 -0.00004 0.00000 -0.00008 0.00008 0.00004 -0.00003 -0.00001 0.00001 0.00005 0.00001 -0.00005 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00000 0.00023 0.00033 -0.00025 -0.00014 -0.00016 -0.00013 -0.00016 0.00041 0.00045 0.00041 0.00023 0.00003 -0.00025 -0.00045 -0.00017 -0.00003 -0.00014 -0.00001 0.00007 -0.00001 0.00004 -0.00003 -0.00015 -0.00018 -0.00014 -0.00013 -0.00015 -0.00012 0.00020 -0.00013 0.00020 -0.00013 0.00002 0.00010 0.00002 0.00010 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00006 -0.00006 -0.00010 0.00010 0.00008 0.00020 -0.00001 0.00011 -0.00038 -0.00003 -0.00026 0.00008 0.00063 0.00063 0.00056 0.00060 0.00060 0.00053 0.00066 0.00065 0.00058 0.00067 0.00065 0.00065 0.00072 0.00070 0.00069 0.00072 0.00070 0.00069 0.00025 0.00021 0.00021 0.00017 0.00027 0.00024 2.40513 2.38719 2.65160 1.88186 2.36110 2.65482 2.79360 2.61701 2.61925 2.67418 2.78977 2.71645 2.69830 2.79953 2.62440 2.57094 2.65588 2.72143 2.91666 2.08980 2.08598 2.90953 2.08821 2.08576 2.05514 2.86723 2.09580 2.09040 2.07771 2.08393 2.08385 2.07797 2.08278 2.08268 1.90709 2.19991 1.85373 2.22825 2.08982 2.10279 2.09058 2.21801 2.05529 2.00988 1.80955 1.83728 2.28978 2.15582 1.95813 1.87548 1.88116 1.93600 1.91529 1.89577 2.20756 2.12541 1.95019 1.93075 1.92685 1.90187 1.92180 1.90730 1.87418 2.13197 2.20907 1.94215 1.97399 2.13908 2.17011 2.13463 2.11345 2.03511 1.96000 1.94671 1.94159 1.87207 1.88815 1.85024 1.87796 1.92027 1.91992 1.92460 1.92547 1.89578 1.87326 1.92078 1.92046 1.92992 1.93063 1.88910 2.13114 1.93298 2.21901 -0.00097 -3.13173 -3.09867 0.06965 -0.00870 -3.12356 1.32607 -2.82462 -0.78442 -1.75288 0.37961 2.41981 0.00835 -3.13726 3.09721 -0.04840 -3.13123 0.00426 0.00937 -3.13833 -3.14157 0.00171 0.00101 -3.13890 -3.13689 1.04905 -1.03880 0.00371 -2.09353 2.10180 3.13700 -0.00622 -0.00159 3.13837 -3.14031 -0.00038 -0.00165 3.13828 0.00370 -2.09742 2.10551 -3.13525 1.04682 -1.03344 3.13426 -0.00175 -0.00415 3.14155 -3.12963 0.00668 -0.01216 3.12415 -0.02039 3.12292 -3.13106 0.01225 -3.07479 1.07670 -0.97760 1.11071 -1.02098 -3.07528 -0.98410 -3.11578 1.11310 -3.04488 -0.94276 1.11913 -0.91023 1.19188 -3.02941 1.14437 -3.03671 -0.97482 -3.00971 0.14339 1.12873 -2.00136 -0.86021 2.29289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.003146 0.000450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.446740e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 14 16 16 16 17 17 17 18 18 18 13 15 19 33 19 9 10 14 11 15 17 13 15 18 11 14 11 13 12 20 21 16 22 23 24 19 25 26 27 28 29 30 31 32 1.2727 1.2632 1.4032 0.9958 1.2494 1.4049 1.4783 1.3848 1.386 1.4151 1.4763 1.4375 1.4279 1.4815 1.3888 1.3605 1.4054 1.4401 1.5434 1.1059 1.1038 1.5396 1.105 1.1037 1.0875 1.5172 1.109 1.1062 1.0995 1.1028 1.1027 1.0996 1.1022 1.1021 -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 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 19 9 9 10 11 11 15 13 13 15 11 5 5 11 5 5 5 12 12 20 6 6 8 10 10 10 16 16 22 1 1 7 5 5 8 2 2 6 12 12 12 19 19 25 6 6 6 27 27 28 7 7 7 30 30 31 3 3 4 3 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 33 10 14 14 15 17 17 15 18 18 14 11 13 13 12 20 21 20 21 21 8 9 9 16 22 23 22 23 23 7 9 9 8 24 24 6 7 7 19 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 16 16 109.2668 126.0401 106.212 127.6743 119.7378 120.4806 119.7815 127.0818 117.7581 115.1599 103.6799 105.2674 131.1959 123.519 112.1893 107.4574 107.7821 110.9244 109.7397 108.6213 126.4866 121.7755 111.7371 110.6272 110.3964 108.9685 110.1116 109.2827 107.3816 122.1536 126.5675 111.2788 113.1011 122.565 124.3334 122.3027 121.0938 116.6033 112.299 111.5355 111.2444 107.2644 108.1823 106.0129 107.5999 110.0229 110.0018 110.2702 110.3211 108.6228 107.3311 110.0514 110.0336 110.5765 110.6171 108.2371 122.1062 110.7497 127.1408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 10 10 14 14 9 9 9 14 14 14 9 9 10 10 15 15 17 17 11 11 17 17 11 11 11 15 15 15 15 15 18 18 13 13 18 18 13 13 13 15 15 15 14 14 11 11 5 5 13 13 5 5 11 11 5 5 5 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 12 12 25 25 26 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 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 19 19 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 11 11 14 14 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 19 4 16 11 13 11 13 12 20 21 12 20 21 8 24 8 24 8 9 8 9 2 7 2 7 27 28 29 27 28 29 1 9 1 9 2 6 2 6 30 31 32 30 31 32 6 9 5 24 6 8 6 8 1 7 1 7 16 22 23 16 22 23 16 22 23 19 25 26 19 25 26 19 25 26 3 4 3 4 3 -0.0571 -179.4346 -177.5539 3.9719 -0.4845 -178.9588 75.9877 -161.8315 -44.9347 -100.4561 21.7247 138.6215 0.4657 -179.7534 177.4716 -2.7474 -179.3968 0.2459 0.5449 -179.8124 -180.0026 0.0983 0.0553 -179.8439 -179.7218 60.1163 -59.5105 0.2199 -119.942 120.4312 179.7255 -0.349 -0.1027 179.8228 -179.9279 -0.0274 -0.0959 179.8046 0.2117 -120.1745 120.6369 -179.6369 59.9769 -59.2116 179.5764 -0.0966 -0.232 179.9916 -179.3193 0.3714 -0.6963 178.9944 -1.1466 178.9319 -179.3811 0.6974 -176.2091 61.6542 -56.0443 63.6043 -58.5324 -176.2309 -56.4222 -178.5588 63.7427 -174.4971 -54.0539 64.0841 -52.1936 68.2495 -173.6125 65.5263 -174.0305 -55.8925 -172.4578 8.2037 64.6594 -114.6791 -49.3022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.14209999999986 AuxInfo=1/0/N:17,18,12,16,10,14,19,9,11,13,15,8,6,7,5,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1/rA:33O1O1OO1NNNN2C3CC3CC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s8s9;s10;s1s7s9;s5s8;s2s6s7;s12;s6;s7;s3s4s16;s10;s10;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.692108 0.000000 6.266100 10.479562 0.000000 5.552031 9.084618 2.272761 0.000000 2.991218 5.377292 6.154467 5.144027 0.000000 4.139203 2.326775 9.215605 7.784625 3.502738 0.000000 2.349754 2.342632 8.318702 7.165165 3.687210 2.421987 0.000000 4.603137 4.778360 8.110468 6.764663 2.229403 2.461067 4.088523 0.000000 2.341723 4.046589 6.963602 5.819725 1.365414 2.409618 2.353160 2.265167 0.000000 3.044367 6.531602 4.919131 4.319981 1.443333 4.864032 4.541986 3.612620 2.519427 0.000000 3.595889 3.564791 8.080725 6.740507 2.169521 1.388121 2.730149 1.369066 1.368176 3.583300 0.000000 3.543754 7.160585 3.727132 2.800505 2.465320 5.598307 5.155671 4.407462 3.360584 1.529797 4.385636 0.000000 1.227857 3.668042 7.025172 6.015235 2.534739 2.911451 1.420327 3.632033 1.426966 3.169155 2.474591 3.826551 0.000000 4.281800 5.680796 6.985558 5.826344 1.371043 3.473542 4.474828 1.317016 2.198979 2.502728 2.120503 3.342419 3.603658 0.000000 3.686309 1.236312 9.367095 8.016727 4.142896 1.417449 1.441745 3.722649 2.810527 5.302524 2.423831 5.968607 2.558545 4.510594 0.000000 4.376146 8.487770 2.384702 2.415832 3.818002 7.046442 6.345186 5.854424 4.723561 2.537221 5.840963 1.525029 4.972550 4.703081 7.311149 0.000000 5.596028 2.828905 10.422343 8.876352 4.614771 1.457725 3.779207 2.931592 3.732910 6.042840 2.463503 6.761508 4.368537 4.198870 2.497386 8.251386 0.000000 2.792979 2.759667 8.820443 7.803821 4.957123 3.743870 1.459106 5.547056 3.697486 5.576455 4.189093 6.069623 2.450311 5.874946 2.468439 7.068197 4.964953 0.000000 5.322595 9.294499 1.356222 1.224074 4.984027 7.960550 7.212530 6.855092 5.776653 3.881939 6.831670 2.519527 5.937697 5.781999 8.173817 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AuxInfo=1/0/N:17,18,12,16,10,14,19,9,11,13,15,8,6,7,5,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1/rA:33O1O1OO1NNNN2C3CC3CC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s8s9;s10;s1s7s9;s5s8;s2s6s7;s12;s6;s7;s3s4s16;s10;s10;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717732 0.000000 6.049147 10.348147 0.000000 5.520483 9.093799 2.322407 0.000000 3.123925 5.458959 6.225504 5.293817 0.000000 4.202493 2.347133 9.209462 7.879116 3.563022 0.000000 2.373482 2.344689 8.146721 7.142550 3.752091 2.418903 0.000000 4.736197 4.817250 8.306240 7.008923 2.290638 2.477693 4.122145 0.000000 2.424401 4.091077 6.927686 5.887570 1.404863 2.438850 2.375439 2.312914 0.000000 3.164663 6.623374 4.939034 4.410252 1.478324 4.945755 4.614682 3.718206 2.569612 0.000000 3.696024 3.588088 8.141230 6.883865 2.233546 1.386049 2.743051 1.388752 1.405436 3.674275 0.000000 3.411515 7.078694 3.769588 2.892800 2.508198 5.581244 5.025365 4.548349 3.299386 1.543429 4.415667 0.000000 1.272733 3.694705 6.864648 6.000356 2.590871 2.930688 1.437457 3.684292 1.440112 3.226047 2.506893 3.682273 0.000000 4.413310 5.744309 7.191256 6.073409 1.384808 3.515682 4.520960 1.360486 2.231065 2.570120 2.161764 3.502339 3.651230 0.000000 3.710574 1.263241 9.246108 8.027112 4.197389 1.415142 1.427851 3.740408 2.828306 5.368972 2.422736 5.873456 2.565179 4.547111 0.000000 4.206997 8.392416 2.404077 2.480346 3.857163 7.032401 6.205570 6.004442 4.671664 2.535146 5.878794 1.539643 4.825506 4.862350 7.209950 0.000000 5.678777 2.831539 10.495337 9.032950 4.701141 1.476291 3.783546 2.964808 3.788388 6.156919 2.485244 6.811170 4.406866 4.269822 2.501481 8.306367 0.000000 2.814465 2.722440 8.593336 7.753324 5.057049 3.746467 1.481456 5.603579 3.749758 5.684810 4.223211 5.938023 2.498921 5.952645 2.456031 6.911668 4.957458 0.000000 5.156527 9.191650 1.403209 1.249398 5.045152 7.955028 7.071260 7.024813 5.741034 3.894174 6.882944 2.538757 5.801224 5.961200 8.072659 1.517245 9.196296 7.658014 0.000000 4.220328 7.492942 5.132098 4.788539 2.095062 5.641173 5.593487 4.003472 3.410638 1.105871 4.294343 2.196421 4.241507 2.687493 6.231475 2.823844 6.716413 6.716172 4.196788 0.000000 2.653243 6.579852 5.036355 4.895624 2.097765 5.171704 4.425421 4.331839 2.772152 1.103839 4.036601 2.179787 3.012780 3.334708 5.367292 2.746761 6.483585 5.311074 4.193829 1.794709 0.000000 4.282945 7.394384 4.078698 2.709014 2.790110 5.725001 5.552273 4.422638 3.684887 2.189086 4.532170 1.105039 4.321212 3.389117 6.200205 2.182119 6.799853 6.576525 2.736438 2.534050 3.098407 0.000000 2.728490 6.387043 4.059012 2.967285 2.724196 5.170734 4.305815 4.632778 3.022468 2.169761 4.197285 1.103734 3.062786 3.846859 5.248587 2.170503 6.473663 5.084751 2.827331 3.095972 2.526879 1.779903 0.000000 5.296758 6.805333 7.218289 6.171572 2.172941 4.535480 5.598097 2.168555 3.273172 2.885281 3.217362 3.769893 4.659479 1.087532 5.623103 4.963119 5.129205 7.016446 6.036428 2.580587 3.760939 3.476797 4.361359 0.000000 5.012628 9.125851 2.673202 3.123824 4.166110 7.587969 6.972300 6.255946 5.208826 2.757484 6.336636 2.203193 5.553837 4.990143 7.904323 1.109040 8.795127 7.771514 2.128563 2.593282 3.027967 2.600234 3.103105 4.867479 0.000000 3.822301 8.339918 2.568151 3.213608 4.176961 7.197169 6.049239 6.436171 4.802444 2.831778 6.129080 2.197365 4.679648 5.354241 7.197726 1.106190 8.558335 6.574903 2.138487 3.251190 2.590091 3.106535 2.501311 5.579631 1.769313 0.000000 6.102759 2.316920 11.218571 9.749950 5.598720 2.090417 3.938576 4.033480 4.529264 7.016354 3.367189 7.615079 4.863266 5.304709 2.518090 9.088973 1.099471 4.848509 9.937392 7.653968 7.249186 7.661382 7.162437 6.201987 9.650779 9.268539 0.000000 6.146052 3.585494 10.456513 8.814876 4.861133 2.123764 4.410022 2.950925 4.123314 6.309605 2.793749 6.802848 4.891870 4.259316 3.223275 8.335661 1.102766 5.621134 9.106170 6.821614 6.802301 6.616772 6.498261 5.007811 8.812489 8.717807 1.806941 0.000000 6.141410 3.590848 10.918465 9.574720 4.850747 2.123464 4.410278 2.936230 4.121825 6.314233 2.789348 7.170406 4.889074 4.245216 3.225923 8.635599 1.102721 5.621646 9.644065 6.730158 6.620155 7.172070 6.974201 4.990774 9.007248 8.882771 1.807464 1.791296 0.000000 2.266964 3.800994 7.848427 7.234106 5.049267 4.508667 2.091502 6.025686 3.909874 5.389880 4.701946 5.543937 2.488457 6.135701 3.364903 6.316075 5.835691 1.099603 7.034298 6.443005 4.881077 6.307751 4.671878 7.147331 7.205056 5.850063 5.843335 6.456788 6.454425 0.000000 3.571127 2.691463 8.958388 7.929418 5.696046 4.065734 2.128172 6.072498 4.373774 6.363996 4.701488 6.415621 3.226288 6.516239 2.736107 7.420843 5.124518 1.102159 7.991105 7.423925 6.108651 6.946267 5.467868 7.583612 8.349513 7.156613 4.878604 5.662662 5.940575 1.809908 0.000000 3.574811 2.682040 9.506231 8.775420 5.693960 4.059620 2.127909 6.065641 4.377014 6.378775 4.698459 6.813853 3.228898 6.511086 2.730171 7.768317 5.115269 1.102106 8.610221 7.350307 5.917502 7.484970 6.034722 7.577120 8.567309 7.370381 4.866002 5.930273 5.656393 1.810310 1.785964 0.000000 6.769287 10.932309 0.995829 2.398760 6.998989 9.852597 8.787065 8.994037 7.653868 5.786210 8.826127 4.498682 7.567024 7.921010 9.867749 3.273242 11.112369 9.183008 1.970490 6.001058 5.946269 4.661549 4.688682 7.941292 3.569512 3.502459 11.813210 11.010345 11.593815 8.443294 9.451925 10.137638 0.000000 0.6997103 0.1812871 0.1566164 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8771 LenP2D= 28427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.43D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -945.894753394721 -945.507902521764 0.386850872957 -946.208769731731 -0.700867209966 -946.302840815400 -0.094071083669 -946.335967354262 -0.033126538861 -946.344522711236 -0.008555356975 -946.345904339626 -0.001381628390 -946.345966151323 -0.000061811696 -946.345983757740 -0.000017606417 -946.346009734091 -0.000025976351 -946.346007991984 0.000001742107 -946.346010362588 -0.000002370603 -946.346010312308 0.000000050280 -946.346010391074 -0.000000078766 -946.346010394989 -0.000000003914 -946.346010395208 -0.000000000219 -946.346010395282 -0.000000000074 -946.346010395265 0.000000000017 -946.346010395 18 9.433425421426e+02 -5.101067440706e+03 1.766957373005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36293663e+00 6.37758739e-01 -7.67433762e-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 8 8 8 8 7 7 7 7 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 -0.039837760 -0.046514085 -0.018470986 0.028299183 -0.015557416 0.008092524 -0.020132780 -0.006823641 -0.022467799 0.005492083 0.002104343 0.044153125 -0.019533276 0.009230411 -0.009561261 -0.002844267 -0.012508902 -0.002419196 -0.002845560 0.005610095 -0.000435391 0.035109631 0.019762191 0.014389864 0.001259549 -0.018200859 0.000110554 -0.014633156 -0.000411039 -0.007871163 0.033157637 0.003673972 0.011973551 0.001419568 -0.002351112 0.006803549 0.029665220 0.035699996 0.013642994 -0.028044432 0.008780831 -0.008212741 -0.029499828 0.013422233 -0.008620630 0.002382612 -0.000994134 -0.002284543 0.003083163 0.004893105 0.001628761 0.014489902 -0.007095164 0.004268221 0.018716571 0.006758173 -0.020507217 -0.003486837 0.005506381 -0.003559088 0.000016683 -0.006752400 -0.000371249 0.000081717 0.004494851 0.003033776 0.001937548 -0.003698436 0.001763911 -0.002302373 0.003321800 -0.000842549 -0.005027918 0.002320771 -0.007457793 -0.002452893 -0.003647278 -0.007237236 0.000745000 -0.007361326 -0.000489463 -0.000736774 0.005740157 0.003560248 0.001260017 0.006394453 -0.002155414 -0.007298923 0.005344047 -0.001964257 0.002678564 -0.004692131 0.004292818 0.005095188 -0.004018009 -0.002517856 -0.006213055 -0.002431879 0.009731936 0.046514085 0.013851073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.363405898781 -946.363418896871 -0.000012998089 -946.363418931870 -0.000000034999 -946.363418939350 -0.000000007480 -946.363419014325 -0.000000074975 -946.363419016773 -0.000000002448 -946.363419016861 -0.000000000087 -946.363419016910 -0.000000000049 -946.363419017 8 9.421740277795e+02 -5.070770790509e+03 1.752546945271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1.17439 0.81420 0.77938 0.42980 0.87669 0.87321 0.82328 0.13192 0.10660 0.20451 1.17443 0.81441 0.78653 0.15712 0.85425 0.84231 0.80823 0.07814 0.11710 0.15632 1.17422 0.81422 0.72591 0.64202 0.87226 0.93321 0.88826 0.08639 0.19986 0.14074 1.17423 0.81436 0.73599 0.70965 0.84736 0.90105 0.94676 0.14331 0.13412 0.20344 1.17424 0.81434 0.73557 0.70408 0.98582 0.73794 0.96900 0.18821 0.07397 0.21843 1.17471 0.81395 0.81089 0.24108 0.80210 0.72124 0.88860 0.10211 0.16800 0.09831 0.51352 0.27702 0.50860 0.23569 0.51041 0.25460 0.50961 0.22347 0.51094 0.22126 0.50580 0.24812 0.50489 0.22398 0.50327 0.22604 0.50899 0.24245 0.50899 0.24303 0.50418 0.22869 0.50835 0.23970 0.50837 0.24031 0.47245 0.14766 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 O O O O N N N N 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 -0.285341 -0.266895 -0.414788 -0.225874 -0.150102 -0.149092 -0.224887 -0.090534 0.143379 -0.374576 0.068605 -0.376914 0.190137 -0.213980 0.211166 -0.477083 -0.610263 -0.601585 0.178997 0.209462 0.255707 0.234992 0.266920 0.267802 0.246082 0.271133 0.270690 0.248559 0.247983 0.267138 0.251952 0.251318 0.379891 0.00000 -1.23651229e+00 8.16616963e-01 -8.02459722e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1429 2.0756 -2.0396 4.2833 -108.4187 -109.7473 -114.7364 1.3381 2.5447 -3.8119 2.5488 1.2202 -3.7689 1.3381 2.5447 -3.8119 -142.7685 -19.5365 -10.0252 -16.2236 18.7439 -3.4613 19.2264 4.0825 1.0532 28.8784 -5900.8926 -1572.0554 -481.4206 382.6850 -301.6210 -170.3251 -7.8484 28.1287 29.1948 -1279.7626 -1227.8406 -339.7561 -25.0492 -31.2143 -13.4013 0 -946.363419 7.63E-9 1.98E-5 1.8949568,0.9071517,-2.8021085,0.9948358,1.8919371,-2.8340575 C01 [X(C11H14N4O4)] -1.2365123 0.816617 -0.8024597 @ -0.000029311 -0.000028212 0.000001969 0.000023905 -0.000021425 0.000013441 0.000030810 0.000015566 0.000002448 0.000008214 0.000008354 0.000068310 -0.000008285 -0.000052970 -0.000043902 -0.000003270 -0.000017530 0.000001987 -0.000000076 -0.000014510 0.000009427 0.000004529 0.000019591 0.000002066 0.000008089 0.000000768 0.000035631 -0.000010440 0.000023144 0.000010853 0.000002938 -0.000036564 -0.000008933 0.000011956 0.000004784 0.000011827 0.000012895 0.000041410 -0.000026394 0.000015106 0.000043229 0.000024353 -0.000017997 0.000047211 -0.000005457 0.000025534 0.000005369 0.000000902 0.000006282 -0.000002935 0.000005414 0.000014431 -0.000006555 0.000009049 -0.000046832 -0.000011427 -0.000089532 0.000004303 0.000002781 -0.000002494 0.000000632 -0.000009616 -0.000005484 -0.000005888 -0.000002412 -0.000004017 -0.000001739 -0.000000733 -0.000003495 -0.000006624 -0.000004058 -0.000006969 -0.000008104 -0.000003461 -0.000011326 -0.000004475 -0.000001041 -0.000008200 -0.000001004 -0.000007359 0.000003056 -0.000003263 0.000004761 0.000000070 -0.000000383 0.000002921 0.000002085 -0.000008754 0.000000451 -0.000000209 -0.000002821 0.000000337 0.000004567 -0.000001193 0.000000747 0.000003022 -0.000009163 -0.000000615 0.000005936 252.14209999999986 AuxInfo=1/0/N:17,18,12,16,10,14,19,9,11,13,15,8,6,7,5,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1/rA:33O1O1OO1NNNN2C3CC3CC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s8s9;s10;s1s7s9;s5s8;s2s6s7;s12;s6;s7;s3s4s16;s10;s10;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000104071 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.14209999999986 0 1 AuxInfo=1/0/N:17,18,12,16,10,14,19,9,11,13,15,8,6,7,5,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1/rA:33O1O1OO1NNNN2C3CC3CC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s8s9;s10;s1s7s9;s5s8;s2s6s7;s12;s6;s7;s3s4s16;s10;s10;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22294.inp" -scrdir="/scratch/" chk=000104071-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 000104071 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000084 0.000023 0.019011 0.003405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.586822e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1429.6863923486 218 512 218 70 70 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 33 33 33 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 0 252.14209999999986 AuxInfo=1/0/N:17,18,12,16,10,14,19,9,11,13,15,8,6,7,5,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1/rA:33O1O1OO1NNNN2C3CC3CC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s8s9;s10;s1s7s9;s5s8;s2s6s7;s12;s6;s7;s3s4s16;s10;s10;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717732 0.000000 6.049146 10.348147 0.000000 5.520483 9.093799 2.322407 0.000000 3.123924 5.458959 6.225504 5.293818 0.000000 4.202493 2.347134 9.209462 7.879117 3.563022 0.000000 2.373482 2.344690 8.146720 7.142550 3.752091 2.418903 0.000000 4.736197 4.817250 8.306240 7.008924 2.290638 2.477692 4.122145 0.000000 2.424401 4.091077 6.927686 5.887571 1.404862 2.438849 2.375439 2.312914 0.000000 3.164663 6.623374 4.939034 4.410252 1.478324 4.945754 4.614682 3.718206 2.569612 0.000000 3.696024 3.588089 8.141229 6.883865 2.233545 1.386049 2.743052 1.388752 1.405435 3.674275 0.000000 3.411515 7.078694 3.769588 2.892800 2.508198 5.581244 5.025364 4.548349 3.299386 1.543429 4.415667 0.000000 1.272733 3.694705 6.864648 6.000357 2.590870 2.930688 1.437457 3.684292 1.440112 3.226047 2.506893 3.682272 0.000000 4.413310 5.744310 7.191256 6.073409 1.384808 3.515682 4.520960 1.360487 2.231065 2.570119 2.161764 3.502339 3.651230 0.000000 3.710574 1.263241 9.246108 8.027113 4.197389 1.415142 1.427852 3.740408 2.828306 5.368972 2.422736 5.873456 2.565179 4.547111 0.000000 4.206996 8.392416 2.404077 2.480346 3.857163 7.032401 6.205569 6.004442 4.671664 2.535146 5.878793 1.539643 4.825506 4.862349 7.209950 0.000000 5.678777 2.831539 10.495337 9.032951 4.701141 1.476291 3.783547 2.964808 3.788388 6.156919 2.485245 6.811170 4.406867 4.269822 2.501481 8.306367 0.000000 2.814465 2.722440 8.593336 7.753324 5.057049 3.746467 1.481456 5.603579 3.749759 5.684810 4.223211 5.938022 2.498921 5.952645 2.456032 6.911667 4.957458 0.000000 5.156527 9.191650 1.403209 1.249399 5.045153 7.955028 7.071260 7.024813 5.741034 3.894174 6.882944 2.538757 5.801224 5.961199 8.072659 1.517245 9.196296 7.658014 0.000000 4.220328 7.492942 5.132098 4.788539 2.095062 5.641172 5.593486 4.003472 3.410638 1.105870 4.294343 2.196421 4.241506 2.687492 6.231475 2.823844 6.716413 6.716171 4.196787 0.000000 2.653242 6.579852 5.036355 4.895624 2.097765 5.171704 4.425420 4.331840 2.772152 1.103839 4.036600 2.179787 3.012780 3.334708 5.367292 2.746761 6.483585 5.311074 4.193829 1.794709 0.000000 4.282945 7.394384 4.078698 2.709015 2.790110 5.725001 5.552273 4.422637 3.684887 2.189086 4.532169 1.105039 4.321212 3.389116 6.200206 2.182119 6.799853 6.576525 2.736439 2.534049 3.098407 0.000000 2.728490 6.387043 4.059012 2.967286 2.724196 5.170734 4.305815 4.632778 3.022468 2.169761 4.197285 1.103734 3.062786 3.846858 5.248587 2.170503 6.473663 5.084751 2.827331 3.095972 2.526879 1.779904 0.000000 5.296758 6.805333 7.218288 6.171572 2.172941 4.535480 5.598097 2.168555 3.273172 2.885280 3.217362 3.769892 4.659479 1.087532 5.623103 4.963119 5.129206 7.016446 6.036428 2.580587 3.760939 3.476796 4.361358 0.000000 5.012627 9.125851 2.673202 3.123824 4.166110 7.587969 6.972300 6.255947 5.208826 2.757484 6.336636 2.203193 5.553836 4.990143 7.904323 1.109040 8.795127 7.771513 2.128563 2.593282 3.027967 2.600234 3.103105 4.867478 0.000000 3.822301 8.339919 2.568150 3.213608 4.176961 7.197170 6.049239 6.436172 4.802445 2.831779 6.129080 2.197365 4.679648 5.354241 7.197727 1.106190 8.558335 6.574903 2.138487 3.251190 2.590091 3.106536 2.501311 5.579631 1.769312 0.000000 6.102759 2.316920 11.218571 9.749950 5.598720 2.090417 3.938576 4.033480 4.529264 7.016354 3.367189 7.615078 4.863266 5.304709 2.518090 9.088972 1.099470 4.848510 9.937392 7.653968 7.249186 7.661382 7.162437 6.201988 9.650778 9.268539 0.000000 6.146053 3.585494 10.456514 8.814877 4.861133 2.123764 4.410023 2.950925 4.123314 6.309605 2.793750 6.802848 4.891871 4.259316 3.223275 8.335661 1.102766 5.621135 9.106170 6.821614 6.802301 6.616772 6.498261 5.007811 8.812489 8.717807 1.806941 0.000000 6.141410 3.590848 10.918464 9.574720 4.850747 2.123464 4.410279 2.936229 4.121824 6.314232 2.789348 7.170405 4.889074 4.245216 3.225923 8.635598 1.102722 5.621647 9.644064 6.730158 6.620154 7.172069 6.974201 4.990774 9.007247 8.882771 1.807464 1.791295 0.000000 2.266964 3.800995 7.848427 7.234106 5.049266 4.508668 2.091502 6.025685 3.909874 5.389880 4.701946 5.543936 2.488457 6.135701 3.364904 6.316074 5.835691 1.099603 7.034298 6.443004 4.881076 6.307751 4.671877 7.147330 7.205056 5.850063 5.843335 6.456788 6.454425 0.000000 3.571127 2.691463 8.958387 7.929418 5.696045 4.065734 2.128171 6.072497 4.373774 6.363995 4.701488 6.415620 3.226288 6.516238 2.736107 7.420842 5.124517 1.102158 7.991105 7.423924 6.108651 6.946266 5.467867 7.583612 8.349512 7.156613 4.878604 5.662662 5.940575 1.809908 0.000000 3.574811 2.682040 9.506230 8.775419 5.693959 4.059620 2.127908 6.065641 4.377014 6.378775 4.698459 6.813852 3.228898 6.511086 2.730170 7.768317 5.115269 1.102106 8.610220 7.350306 5.917502 7.484969 6.034722 7.577120 8.567309 7.370381 4.866002 5.930273 5.656393 1.810310 1.785963 0.000000 6.769287 10.932309 0.995829 2.398760 6.998990 9.852598 8.787065 8.994037 7.653869 5.786211 8.826127 4.498683 7.567025 7.921010 9.867750 3.273243 11.112370 9.183007 1.970491 6.001059 5.946269 4.661550 4.688683 7.941292 3.569513 3.502460 11.813211 11.010346 11.593815 8.443294 9.451925 10.137638 0.000000 C11H14N4O4 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 0 252.14209999999986 AuxInfo=1/0/N:17,18,12,16,10,14,19,9,11,13,15,8,6,7,5,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1/rA:33O1O1OO1NNNN2C3CC3CC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s8s9;s10;s1s7s9;s5s8;s2s6s7;s12;s6;s7;s3s4s16;s10;s10;s12;s12;s14;s16;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6997103 0.1812871 0.1566164 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8771 LenP2D= 28427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.43D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -945.911273151933 -945.394979865278 0.516293286655 -946.038227783945 -0.643247918668 -946.344069221340 -0.305841437395 -946.353996574127 -0.009927352787 -946.361926650945 -0.007930076818 -946.363296465850 -0.001369814905 -946.363414791262 -0.000118325412 -946.363472832706 -0.000058041444 -946.363479550811 -0.000006718104 -946.363423584222 0.000055966588 -946.363421844458 0.000001739765 -946.363424165748 -0.000002321290 -946.363424143690 0.000000022058 -946.363424194566 -0.000000050876 -946.363424199269 -0.000000004703 -946.363424199544 -0.000000000275 -946.363424199569 -0.000000000025 -946.363424199590 -0.000000000021 -946.363424200 19 9.421740234407e+02 -5.070770684836e+03 1.752546844847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185749. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.46D+02 1.11D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.95D+02 3.03D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 5.01D-01 7.00D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.25D-04 2.04D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 5.90D-08 3.23D-05. 15 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.34D-12 2.37D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.15D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.325 -1.426 168.204 -21.832 -3.210 106.551 349.383 13.202 336.451 -72.021 -22.985 200.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2169.200S 2017-07-29T01:52:15.000+02:00 -18.81979 -18.77813 -18.75279 -18.74754 -14.08882 -14.07068 -14.06384 -14.01675 -10.04979 -10.04440 -10.02694 -9.98946 -9.98409 -9.96586 -9.95996 -9.93396 -9.93378 -9.92588 -9.91887 -1.02652 -0.99046 -0.96995 -0.95723 -0.94693 -0.89934 -0.86314 -0.83975 -0.75244 -0.73174 -0.68546 -0.67418 -0.65493 -0.61327 -0.60590 -0.58828 -0.55336 -0.54289 -0.53360 -0.49260 -0.47116 -0.45811 -0.45544 -0.44803 -0.43950 -0.42200 -0.41988 -0.41143 -0.40901 -0.40577 -0.40418 -0.38195 -0.37452 -0.36670 -0.36021 -0.35562 -0.35037 -0.34928 -0.34817 -0.34611 -0.33728 -0.31603 -0.28922 -0.28613 -0.25561 -0.25255 -0.24427 -0.24143 -0.23665 -0.21926 -0.20325 -0.07931 -0.06131 -0.03234 -0.01929 0.02896 0.05972 0.06275 0.06932 0.07001 0.07726 0.08648 0.09064 0.09813 0.10600 0.10973 0.12107 0.12957 0.14084 0.14377 0.15060 0.15589 0.16073 0.16856 0.17390 0.17555 0.17838 0.18388 0.18734 0.19838 0.20088 0.21167 0.21629 0.22282 0.23199 0.23844 0.24266 0.24764 0.25566 0.26147 0.26715 0.27764 0.27937 0.28307 0.29151 0.30068 0.31208 0.32383 0.33050 0.33765 0.34294 0.34755 0.36032 0.37052 0.37273 0.37865 0.39258 0.40111 0.40581 0.41517 0.42102 0.42305 0.44399 0.45263 0.45875 0.47779 0.48278 0.49684 0.50587 0.51287 0.52956 0.54563 0.56210 0.57999 0.59442 0.60549 0.61297 0.62323 0.64018 0.65191 0.66849 0.67934 0.72248 0.73297 0.75058 0.75966 0.77071 0.78488 0.79406 0.80190 0.81947 0.82097 0.84232 0.84555 0.85598 0.87468 0.87746 0.89080 0.89519 0.92156 0.94367 0.94843 0.96441 0.98287 1.02382 1.02725 1.04326 1.05891 1.06906 1.08468 1.09982 1.11071 1.11678 1.13326 1.14760 1.15849 1.18354 1.24140 1.25142 1.26783 1.29090 1.40613 1.41599 1.44070 1.47313 1.54440 1.55830 1.66701 1.67572 1.73027 22.30649 22.37608 22.39135 22.46841 22.50722 22.55235 22.56072 22.57934 22.60428 22.64413 22.70207 31.46222 31.48513 31.49579 31.55199 41.44180 41.51194 41.54739 41.56342 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 O O O O N N N N 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 -0.285351 -0.266864 -0.414793 -0.225882 -0.150134 -0.148989 -0.224882 -0.090552 0.143412 -0.374544 0.068547 -0.376900 0.190170 -0.213992 0.211057 -0.477082 -0.610247 -0.601587 0.179011 0.209454 0.255692 0.234990 0.266906 0.267810 0.246080 0.271130 0.270696 0.248553 0.247982 0.267146 0.251954 0.251317 0.379891 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 O O O O N N N N C C C C C C C C C C C -0.285351 -0.266864 -0.034902 -0.225882 -0.150134 -0.148989 -0.224882 -0.090552 0.143412 0.090602 0.068547 0.124996 0.190170 0.053819 0.211057 0.040128 0.156985 0.168830 0.179011 0.00000 1.22117127e+00 -8.82880961e-01 -7.54362977e-01 2.01324949e+02 -1.42595989e+00 1.68203783e+02 -2.18317297e+01 -3.20988563e+00 1.06551259e+02 -5.8988 -2.6131 0.0003 0.0005 0.0007 4.5095 21.0934 25.2240 33.0831 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0683 25.2144 33.0813 69.1150 74.7881 88.3343 96.5828 104.9864 114.3195 128.1754 157.5474 182.0639 205.4851 240.9314 291.7189 294.0384 315.5196 346.9662 375.1017 385.7474 401.0948 431.0313 460.2664 493.0554 506.2176 539.1773 583.1401 615.7031 639.8391 642.4850 669.2922 704.3882 739.3723 747.1706 748.1359 780.4052 806.4530 855.3470 870.4278 911.2656 958.3320 1008.7620 1023.5843 1048.7127 1064.0686 1073.5415 1091.5719 1130.0000 1131.9193 1144.3357 1166.2822 1197.3841 1221.0986 1229.6529 1242.2909 1256.9377 1266.9220 1282.2450 1300.8508 1305.3845 1348.2889 1361.0538 1375.1256 1383.2573 1411.4682 1424.9944 1428.3509 1441.1606 1459.2196 1473.2112 1474.2176 1477.7262 1478.1450 1480.0294 1505.8190 1571.3202 1613.7253 1645.8441 1670.6489 2987.1434 3008.6714 3010.2036 3013.3706 3021.1808 3045.3491 3070.8206 3095.1035 3098.4926 3105.2290 3140.0033 3140.5894 3238.6753 3514.8001 10.5001 6.4353 7.0893 1.0694 2.0974 3.9151 3.0628 3.3043 1.1678 3.6855 6.1695 5.6952 3.0657 5.8567 4.4186 3.3384 5.3776 3.4091 6.9089 7.3147 6.3713 7.4727 5.1264 3.6555 2.1815 5.6276 4.6676 4.4135 1.9444 2.5095 8.7053 10.7666 5.0191 6.6923 1.2507 5.6081 1.4990 1.5285 4.4619 3.8141 6.1621 2.9550 3.2594 3.1651 2.8908 2.0917 2.6291 1.3007 1.3026 1.5347 2.0512 3.0888 2.8234 2.1476 1.4150 2.0809 3.1464 1.3761 6.6479 1.3377 3.0494 1.4473 2.8404 1.7559 1.5951 1.4149 1.5636 1.0861 1.4290 1.0473 1.1496 1.0761 1.0461 1.1274 2.7109 8.2522 10.8195 9.9469 8.3436 1.0631 1.0336 1.0601 1.0328 1.0613 1.0953 1.1021 1.1056 1.1026 1.1022 1.1024 1.1013 1.0988 1.0640 0.0027 0.0024 0.0046 0.0030 0.0069 0.0180 0.0168 0.0215 0.0090 0.0357 0.0902 0.1112 0.0763 0.2003 0.2215 0.1701 0.3154 0.2418 0.5727 0.6413 0.6039 0.8180 0.6399 0.5236 0.3294 0.9639 0.9352 0.9858 0.4690 0.6103 2.2975 3.1474 1.6166 2.2012 0.4124 2.0123 0.5744 0.6589 1.9918 1.8661 3.3344 1.7717 2.0120 2.0509 1.9285 1.4203 1.8457 0.9786 0.9833 1.1841 1.6438 2.6092 2.4804 1.9133 1.2866 1.9370 2.9756 1.3330 6.6281 1.3430 3.2662 1.5797 3.1645 1.9795 1.8723 1.6928 1.8795 1.3291 1.7927 1.3392 1.4721 1.3846 1.3467 1.4550 3.6216 12.0046 16.6004 15.8751 13.7207 5.5889 5.5128 5.6594 5.5257 5.7076 5.9848 6.1230 6.2400 6.2367 6.2616 6.4038 6.4002 6.7906 7.7445 1.1379 0.4685 0.2415 0.0048 0.7329 0.0810 0.3597 1.7723 0.1370 7.7057 0.3872 7.0891 7.8934 4.8704 1.2766 1.4745 2.0035 12.5548 15.3848 8.3184 4.3793 13.3326 41.4794 24.1464 18.6017 4.7022 20.6179 8.5709 91.2014 48.1616 0.0163 10.4319 10.3349 5.4117 13.2680 0.5541 23.0390 1.4811 0.8422 5.5651 30.5808 79.2640 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