Gaussian 09 GINC-KIMIK2035 CBGUSER 000278402 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.1487999999998 0 1 AuxInfo=1/0/N:14,15,20,17,10,12,18,11,19,16,13,9,8,7,6,5,3,4,2,1/CRV:3.3,4.3,7.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s1s10;s1s5s11;s3s10;s4s12;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s14;s15;s15;s2;s17;s3;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18018.inp" -scrdir="/scratch/" chk=000278402.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278402 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 15 16 17 18 20 12 13 11 29 14 31 15 32 13 16 17 17 18 16 20 19 20 19 34 35 11 12 14 21 13 22 15 23 24 25 26 27 28 18 30 19 33 1.4621 1.4284 1.4156 0.9839 1.4278 0.9825 1.428 0.9843 1.473 1.4036 1.4401 1.334 1.406 1.3714 1.3617 1.3823 1.3697 1.3682 1.0082 1.0085 1.5478 1.5407 1.5343 1.1218 1.5628 1.1143 1.535 1.1125 1.1224 1.1045 1.1102 1.1064 1.1082 1.4392 1.0798 1.428 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 14 15 13 13 16 17 16 19 19 19 34 11 11 11 12 12 14 2 2 2 10 10 13 1 1 1 10 10 15 1 1 1 5 5 11 3 3 3 10 10 25 4 4 4 12 12 27 5 5 7 5 5 6 6 6 16 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 29 31 32 16 17 17 18 20 20 34 35 35 12 14 21 14 21 21 10 13 22 13 22 22 10 15 23 15 23 23 5 11 24 11 24 24 10 25 26 25 26 26 12 27 28 27 28 28 7 18 18 6 30 30 16 19 19 9 18 18 8 33 33 110.7095 112.0632 110.9108 110.1819 125.3047 128.6321 105.8217 105.9035 113.408 118.8305 120.7868 120.3535 118.8397 105.4869 113.1539 108.2497 112.5384 110.4509 106.9251 112.14 110.4223 102.1519 105.3331 114.0295 112.9312 105.9366 104.9611 106.5563 114.8846 113.1431 110.5525 108.7284 106.7964 105.4851 111.7912 109.4342 114.2523 110.3276 109.5282 102.5357 112.8365 111.7647 109.3493 109.6024 110.2616 103.0132 111.3624 112.1829 110.1131 129.5961 105.7572 124.6353 112.3389 121.3892 126.2719 110.1578 132.9796 116.8626 118.5552 118.7969 122.6475 127.4662 116.77 115.7638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 29 29 29 31 31 31 32 32 32 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 17 17 20 20 16 16 20 20 19 19 34 34 35 35 12 12 12 14 14 14 21 21 21 11 11 11 14 14 14 21 21 21 11 11 11 12 12 12 21 21 21 2 2 2 10 10 10 22 22 22 1 1 1 10 10 10 23 23 23 5 5 7 7 6 6 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 12 12 12 13 13 13 11 11 11 14 14 14 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 10 15 23 5 11 24 10 13 22 10 25 26 12 27 28 1 11 24 1 11 24 7 18 7 18 6 30 6 30 5 30 16 19 5 18 8 33 9 18 7 33 8 18 8 18 2 13 22 2 13 22 2 13 22 1 15 23 1 15 23 1 15 23 3 25 26 3 25 26 3 25 26 1 5 24 1 5 24 1 5 24 4 27 28 4 27 28 4 27 28 6 19 6 19 8 9 8 9 25.4023 147.3584 -95.3486 99.4511 -21.3317 -143.2594 -56.6227 60.5144 -179.1235 -59.4959 65.2913 -178.669 -70.5494 52.3829 169.8689 112.322 -130.0226 -2.4222 -61.2144 56.441 -175.9586 5.0631 -176.1411 179.819 -1.3852 175.9578 -4.0493 1.437 -178.57 -0.8174 179.19 -0.1056 179.9997 178.8511 0.2597 -0.0985 179.8612 -179.6513 0.1063 -0.0812 179.9587 -0.7612 179.4911 -179.1188 1.1336 126.3619 6.2177 -118.1561 -110.197 129.6588 5.285 8.1238 -112.0204 123.6059 -18.5351 -133.902 97.8455 -142.366 102.2672 -25.9854 98.2176 -17.1493 -145.4018 83.186 -39.6879 -163.4146 -157.3486 79.7775 -43.9492 -35.9016 -158.7755 77.4978 -112.7325 128.4593 3.4907 8.5382 -110.27 124.7614 133.6006 14.7924 -110.1762 95.11 -27.1681 -151.1025 -148.9617 88.7602 -35.1741 -19.4216 -141.6997 94.3659 0.976 -179.1104 179.8483 -0.2381 179.9279 -0.3251 0.0387 179.7858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9903 LenP2D= 32058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.60D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00307 0.00485 0.00515 0.00655 0.00776 0.01009 0.01648 0.01680 0.01707 0.01777 0.01862 0.01970 0.02110 0.02112 0.02134 0.02363 0.02719 0.03126 0.03644 0.03869 0.04178 0.04408 0.04790 0.04967 0.05101 0.05471 0.05576 0.05778 0.05947 0.06167 0.06347 0.06475 0.07148 0.08195 0.10610 0.11018 0.11564 0.11796 0.13644 0.14269 0.14560 0.15036 0.15926 0.15985 0.16009 0.16034 0.16239 0.17126 0.17542 0.19353 0.20807 0.21734 0.22781 0.23397 0.23984 0.24418 0.24998 0.25067 0.25770 0.26099 0.26816 0.27654 0.29366 0.29753 0.30512 0.31270 0.31417 0.32105 0.32263 0.32601 0.32824 0.32861 0.32936 0.33204 0.33218 0.34835 0.35301 0.36035 0.36885 0.39117 0.40227 0.40766 0.41543 0.42409 0.43925 0.45258 0.46221 0.46256 0.46888 0.49256 0.50164 0.50508 0.50882 0.51327 0.51722 0.54102 0.55344 0.87695 RFO step: Lambda=-5.22668994D-07. 1 2 3 0.00212209 0.00000226 0.00000000 0.00000141 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.88454 2.76217 2.73476 1.95337 2.76159 1.89262 2.76467 1.87434 2.79403 2.63907 2.65817 2.54494 2.65874 2.59184 2.58789 2.60632 2.57231 2.57818 1.92449 1.92436 2.91287 2.91030 2.91288 2.09605 2.93394 2.10619 2.89001 2.09341 2.09589 2.10563 2.08764 2.09924 2.08552 2.68220 2.05210 2.69554 2.06612 1.88996 1.84757 1.88203 1.87592 2.18069 2.24130 1.85805 1.81762 1.96235 2.07360 2.07857 2.09328 2.11133 1.78691 1.94302 1.87764 2.03798 1.92563 1.88608 1.94061 2.00714 1.93957 1.77898 1.91016 1.87938 1.83737 1.85893 1.85384 2.01996 1.96297 1.91822 1.90066 1.84679 1.92577 1.96404 1.90167 1.92438 1.92633 1.93985 1.85230 1.91014 1.94571 1.88888 1.94460 1.94479 1.83982 1.90889 1.92144 1.90302 2.24877 1.83976 2.19463 1.97143 2.11643 2.19509 1.93787 2.31109 2.03421 2.07188 2.07565 2.13566 2.22591 2.03013 2.02715 0.15657 2.31020 -1.92864 2.40193 0.28671 -1.79479 -3.10862 -1.09847 1.04214 -0.62502 1.49770 -2.73565 -0.99322 1.14410 -3.07713 -2.84460 -0.80270 1.33720 0.39380 2.43571 -1.70759 0.08271 -3.06655 -3.13793 -0.00401 3.06722 -0.09616 0.00834 3.12815 -0.00874 -3.12739 0.00597 3.14078 3.13737 0.00488 -0.00231 3.13959 -3.13679 0.00435 -0.00221 3.13907 0.00005 -3.14107 3.13872 -0.00240 2.84208 0.69470 -1.29172 -1.25070 2.88510 0.89869 0.81268 -1.33471 2.96206 -0.53411 -2.58136 1.47700 -2.66090 1.57504 -0.64978 1.46038 -0.58687 -2.81169 1.15231 -0.98791 -3.07692 -3.08796 1.05501 -1.03401 -0.90597 -3.04619 1.14798 -2.71738 1.49210 -0.63496 -0.61590 -2.68960 1.46652 1.39323 -0.68047 -2.80753 1.05130 -1.10654 3.08603 3.08647 0.92863 -1.16198 -0.94978 -3.10762 1.08496 -0.00114 -3.13714 3.13309 -0.00290 -3.13653 0.00459 -0.00202 3.13910 0.00005 -0.00002 -0.00021 0.00009 -0.00006 -0.00011 -0.00005 -0.00001 0.00005 0.00006 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00011 0.00004 0.00002 -0.00001 -0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00028 -0.00001 -0.00005 0.00009 -0.00008 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00007 0.00002 0.00004 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00011 0.00004 0.00003 0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00004 -0.00002 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00003 0.00005 0.00005 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00005 -0.00003 0.00001 -0.00004 -0.00001 0.00000 -0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00008 -0.00002 0.00004 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00007 0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00011 0.00009 -0.00005 -0.00009 0.00002 -0.00004 0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00023 -0.00012 -0.00007 -0.00019 0.00015 -0.00007 -0.00001 -0.00005 0.00001 0.00001 0.00002 -0.00004 -0.00006 -0.00013 -0.00003 0.00003 0.00006 0.00012 -0.00031 0.00031 0.00032 0.00008 -0.00013 -0.00031 0.00010 0.00010 -0.00018 -0.00023 0.00026 -0.00006 0.00006 -0.00025 0.00009 0.00005 0.00007 -0.00003 -0.00003 -0.00008 0.00000 -0.00003 0.00011 0.00002 0.00010 -0.00002 -0.00002 0.00010 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-0.00067 -0.00030 -0.00002 0.00035 0.00041 -0.00015 -0.00032 -0.00088 0.00014 0.00073 0.00009 -0.00005 0.00069 0.00025 -0.00062 0.00049 -0.00038 0.00002 0.00050 -0.00060 0.00011 -0.00031 0.00020 -0.00022 0.00082 0.00065 0.00090 0.00111 0.00093 0.00119 0.00117 0.00099 0.00125 -0.00008 0.00018 -0.00044 0.00004 0.00030 -0.00032 -0.00004 0.00022 -0.00040 0.00063 0.00056 0.00056 0.00072 0.00065 0.00065 0.00055 0.00048 0.00047 -0.00129 -0.00161 -0.00152 -0.00097 -0.00130 -0.00120 -0.00144 -0.00176 -0.00167 0.00037 0.00063 0.00060 0.00012 0.00037 0.00035 0.00061 0.00087 0.00084 -0.00028 -0.00017 0.00007 0.00019 -0.00018 0.00024 -0.00033 0.00009 0.00033 -0.00001 -0.00028 0.00022 -0.00008 -0.00014 -0.00012 -0.00001 0.00002 0.00003 0.00005 -0.00002 0.00010 -0.00006 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00004 -0.00027 0.00013 -0.00002 -0.00003 -0.00015 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00045 0.00001 -0.00026 0.00026 -0.00027 -0.00004 -0.00005 -0.00002 -0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00041 0.00011 0.00037 -0.00033 0.00022 0.00006 0.00047 0.00034 -0.00024 -0.00042 -0.00030 -0.00015 -0.00014 -0.00035 0.00017 0.00025 0.00014 0.00020 -0.00035 0.00005 0.00044 -0.00008 -0.00026 -0.00031 0.00004 0.00011 0.00014 0.00006 -0.00004 -0.00007 -0.00003 0.00013 -0.00007 0.00006 -0.00001 -0.00002 0.00002 0.00000 0.00007 0.00001 -0.00009 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00147 -0.00142 -0.00151 0.00232 0.00189 0.00237 0.00135 0.00139 0.00161 -0.00038 -0.00039 -0.00034 0.00104 0.00087 0.00093 0.00014 0.00010 0.00001 0.00099 0.00095 0.00086 0.00084 0.00112 0.00014 0.00041 -0.00097 -0.00151 -0.00026 -0.00081 -0.00002 0.00056 0.00029 0.00006 0.00087 0.00054 -0.00085 0.00077 -0.00034 0.00008 0.00058 -0.00104 0.00014 -0.00029 0.00023 -0.00020 0.00119 0.00075 0.00137 0.00141 0.00097 0.00159 0.00151 0.00107 0.00169 0.00042 0.00061 0.00004 0.00073 0.00091 0.00034 0.00041 0.00060 0.00003 0.00059 0.00065 0.00057 0.00053 0.00059 0.00051 0.00055 0.00062 0.00053 -0.00175 -0.00201 -0.00203 -0.00159 -0.00186 -0.00188 -0.00229 -0.00255 -0.00257 0.00032 0.00045 0.00047 0.00013 0.00027 0.00029 0.00074 0.00088 0.00090 -0.00045 -0.00026 -0.00018 0.00001 -0.00009 0.00034 -0.00033 0.00010 2.88486 2.76216 2.73448 1.95359 2.76151 1.89247 2.76455 1.87433 2.79404 2.63909 2.65822 2.54492 2.65885 2.59179 2.58790 2.60628 2.57233 2.57819 1.92450 1.92438 2.91285 2.91034 2.91261 2.09618 2.93392 2.10617 2.88986 2.09343 2.09589 2.10564 2.08761 2.09925 2.08550 2.68221 2.05211 2.69553 2.06608 1.88995 1.84712 1.88204 1.87566 2.18095 2.24103 1.85801 1.81757 1.96233 2.07357 2.07853 2.09327 2.11138 1.78691 1.94261 1.87774 2.03835 1.92531 1.88631 1.94067 2.00761 1.93991 1.77873 1.90974 1.87907 1.83722 1.85879 1.85349 2.02012 1.96322 1.91836 1.90086 1.84645 1.92581 1.96448 1.90159 1.92412 1.92602 1.93989 1.85242 1.91028 1.94576 1.88885 1.94453 1.94476 1.83996 1.90882 1.92150 1.90301 2.24875 1.83978 2.19463 1.97150 2.11644 2.19500 1.93787 2.31107 2.03422 2.07188 2.07566 2.13565 2.22594 2.03012 2.02712 0.15511 2.30878 -1.93015 2.40425 0.28860 -1.79241 -3.10727 -1.09708 1.04375 -0.62539 1.49732 -2.73600 -0.99218 1.14497 -3.07621 -2.84446 -0.80260 1.33721 0.39479 2.43666 -1.70672 0.08355 -3.06543 -3.13780 -0.00360 3.06625 -0.09767 0.00808 3.12734 -0.00876 -3.12683 0.00626 3.14084 3.13823 0.00542 -0.00316 3.14036 -3.13712 0.00443 -0.00163 3.13803 0.00019 -3.14136 3.13896 -0.00259 2.84327 0.69545 -1.29035 -1.24929 2.88607 0.90028 0.81419 -1.33364 2.96375 -0.53369 -2.58075 1.47704 -2.66017 1.57595 -0.64944 1.46079 -0.58627 -2.81166 1.15290 -0.98726 -3.07635 -3.08743 1.05560 -1.03350 -0.90541 -3.04557 1.14851 -2.71913 1.49009 -0.63699 -0.61749 -2.69146 1.46464 1.39095 -0.68302 -2.81011 1.05161 -1.10609 3.08651 3.08660 0.92890 -1.16169 -0.94904 -3.10674 1.08585 -0.00159 -3.13740 3.13291 -0.00290 -3.13663 0.00492 -0.00235 3.13920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000037 0.008359 0.002122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.059708e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 15 16 17 18 20 12 13 11 29 14 31 15 32 13 16 17 17 18 16 20 19 20 19 34 35 11 12 14 21 13 22 15 23 24 25 26 27 28 18 30 19 33 1.5264 1.4617 1.4472 1.0337 1.4614 1.0015 1.463 0.9919 1.4785 1.3965 1.4066 1.3467 1.4069 1.3715 1.3695 1.3792 1.3612 1.3643 1.0184 1.0183 1.5414 1.5401 1.5414 1.1092 1.5526 1.1145 1.5293 1.1078 1.1091 1.1143 1.1047 1.1109 1.1036 1.4194 1.0859 1.4264 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 12 11 14 15 13 13 16 17 16 19 19 19 34 11 11 11 12 12 14 2 2 2 10 10 13 1 1 1 10 10 15 1 1 1 5 5 11 3 3 3 10 10 25 4 4 4 12 12 27 5 5 7 5 5 6 6 6 16 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 29 31 32 16 17 17 18 20 20 34 35 35 12 14 21 14 21 21 10 13 22 13 22 22 10 15 23 15 23 23 5 11 24 11 24 24 10 25 26 25 26 26 12 27 28 27 28 28 7 18 18 6 30 30 16 19 19 9 18 18 8 33 33 108.2866 105.8579 107.8322 107.4822 124.9446 128.417 106.4586 104.1418 112.4343 118.8086 119.0931 119.9364 120.9703 102.3826 111.3267 107.5806 116.7679 110.3307 108.0646 111.189 115.0009 111.1293 101.9278 109.444 107.6804 105.2733 106.509 106.2173 115.7349 112.4699 109.9061 108.9001 105.8135 110.3383 112.5311 108.9575 110.2587 110.3706 111.1454 106.129 109.4431 111.4807 108.225 111.4172 111.4284 105.4142 109.3715 110.0905 109.0351 128.8449 105.4107 125.7428 112.9548 121.2624 125.7696 111.0316 132.4155 116.5518 118.7098 118.9262 122.364 127.5353 116.3177 116.1469 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 13 13 13 12 12 12 29 29 29 31 31 31 32 32 32 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 17 17 20 20 16 16 20 20 19 19 34 34 35 35 12 12 12 14 14 14 21 21 21 11 11 11 14 14 14 21 21 21 11 11 11 12 12 12 21 21 21 2 2 2 10 10 10 22 22 22 1 1 1 10 10 10 23 23 23 5 5 7 7 6 6 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 12 12 12 13 13 13 11 11 11 14 14 14 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 10 15 23 5 11 24 10 13 22 10 25 26 12 27 28 1 11 24 1 11 24 7 18 7 18 6 30 6 30 5 30 16 19 5 18 8 33 9 18 7 33 8 18 8 18 2 13 22 2 13 22 2 13 22 1 15 23 1 15 23 1 15 23 3 25 26 3 25 26 3 25 26 1 5 24 1 5 24 1 5 24 4 27 28 4 27 28 4 27 28 6 19 6 19 8 9 8 8.971 132.365 -110.5032 137.6205 16.4275 -102.8336 -178.1107 -62.9376 59.7102 -35.8108 85.8121 -156.7415 -56.9072 65.5518 -176.3068 -162.9836 -45.9911 76.6157 22.5632 139.5557 -97.8375 4.7389 -175.7003 -179.7904 -0.2297 175.7386 -5.5093 0.4776 179.2297 -0.5008 -179.1862 0.3421 179.9534 179.7578 0.2796 -0.1323 179.8855 -179.7248 0.2491 -0.1267 179.8556 0.003 -179.97 179.8356 -0.1373 162.8394 39.8033 -74.0099 -71.6597 165.3042 51.4911 46.5629 -76.4732 169.7136 -30.6024 -147.9011 84.6261 -152.4583 90.243 -37.2297 83.6735 -33.6251 -161.0979 66.0228 -56.6028 -176.2946 -176.9269 60.4476 -59.2442 -51.9081 -174.5337 65.7745 -155.6943 85.4912 -36.3806 -35.2884 -154.1029 84.0252 79.8265 -38.988 -160.8599 60.2348 -63.4001 176.8166 176.8416 53.2067 -66.5766 -54.4184 -178.0533 62.1635 -0.0655 -179.7448 179.513 -0.1663 -179.71 0.2629 -0.1155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.1487999999998 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1.540063 2.401227 0.000000 1.461680 2.530605 4.457907 4.268360 1.478534 3.724372 3.108418 5.227472 6.115205 2.403270 1.552573 2.422115 0.000000 3.821867 3.090995 1.461369 4.764309 4.934584 7.043901 5.363296 7.646990 9.022349 1.541427 2.545627 2.624136 3.802543 0.000000 2.448583 4.880568 4.701286 1.463000 4.795599 6.623831 6.544738 8.721884 9.424677 2.599227 3.755420 1.529327 3.559972 3.494046 0.000000 3.717967 3.294701 5.851888 6.573909 1.396534 2.329683 1.371545 2.728695 3.695543 4.518580 3.056487 4.738598 2.549856 5.532066 6.038707 0.000000 2.880758 4.679361 6.791046 5.332833 1.406645 1.346725 3.590781 4.523948 4.357088 4.783337 3.790084 4.258473 2.597956 6.013147 5.292537 2.245460 0.000000 4.575478 4.708445 7.197480 7.301764 2.240169 1.406946 2.483958 2.416608 2.445296 5.771311 4.370031 5.749404 3.676418 6.784140 7.003493 1.419357 2.172335 0.000000 5.943752 5.460918 7.997360 8.703973 3.573792 2.592579 2.862794 1.379207 1.364313 6.889328 5.400918 7.036548 4.930252 7.766517 8.344275 2.420589 3.583939 1.426416 0.000000 5.784955 3.855642 6.397922 8.640684 3.634874 4.111174 1.369454 1.361207 3.598307 5.888951 4.359889 6.541217 4.449839 6.553198 7.902756 2.278185 4.458142 2.725660 2.358912 0.000000 2.886168 2.595092 2.633985 4.097154 4.180433 6.450260 4.916857 7.341767 8.655447 1.109182 2.153858 2.188395 2.739061 2.160235 2.701638 4.965093 5.295166 6.272904 7.375365 6.241607 0.000000 2.796286 2.121171 3.317318 5.118239 2.603492 4.509277 3.031786 5.113112 6.317546 2.182200 1.114548 2.743347 2.168820 2.720844 4.250095 2.975239 3.712255 4.131024 5.094302 4.209859 3.075802 0.000000 2.121718 4.259969 4.185280 2.691870 3.913431 5.582534 5.535688 7.519686 8.177956 2.214291 2.878958 1.107785 3.058804 2.785994 2.172485 5.002178 4.404758 5.877393 7.136034 6.792647 3.108262 2.781292 0.000000 2.119789 2.664381 4.762791 4.615989 2.116983 4.213247 3.353526 5.488073 6.468731 2.848913 2.198424 3.043432 1.109097 4.316241 3.840312 2.969484 3.160709 4.100465 5.275820 4.656744 2.738720 3.077984 3.898960 0.000000 4.009089 3.470845 2.133529 5.032661 4.912403 6.817476 5.332020 7.427584 8.697449 2.181968 2.760467 2.891442 4.037013 1.114250 3.976807 5.437033 5.884785 6.571417 7.504945 6.433102 3.084254 2.464341 2.633112 4.773726 0.000000 4.327032 4.091692 2.062280 4.573757 5.805876 7.904018 6.427919 8.728080 10.037816 2.200808 3.513873 2.910179 4.581913 1.104729 3.314059 6.528689 6.793505 7.757352 8.798896 7.641996 2.553984 3.738202 3.036637 5.022979 1.797758 0.000000 2.702367 4.791705 4.840604 2.135862 4.895838 6.813949 6.536579 8.773991 9.567862 2.805047 3.891854 2.167924 3.557018 3.882622 1.110872 6.103955 5.480859 7.129161 8.452405 7.904119 2.466776 4.627432 3.088785 3.502631 4.579304 3.745296 0.000000 3.425048 5.345308 4.536084 2.053442 5.703128 7.577278 7.262433 9.497398 10.306102 2.915010 4.307796 2.171709 4.434586 3.324340 1.103611 6.874954 6.267551 7.894333 9.197499 8.611482 3.012490 4.726021 2.524862 4.745082 3.829796 2.807708 1.803244 0.000000 4.068187 1.033678 3.753003 6.681638 2.984604 4.864978 1.709673 4.091435 5.920355 3.337692 1.995072 4.373687 2.718003 3.992609 5.639610 2.591485 4.363996 3.967250 4.556813 2.829149 3.545441 2.359992 4.846850 2.864096 4.186784 5.038563 5.565649 6.201054 0.000000 2.629760 5.274773 7.106114 4.616081 2.177916 2.168544 4.581427 5.606287 5.275383 4.882440 4.198887 4.033888 2.899799 6.156733 4.837355 3.277029 1.085927 3.232378 4.621598 5.523959 5.379898 4.177109 4.143525 3.443251 6.054523 6.795576 5.079036 5.842356 5.133629 0.000000 4.660295 1.968434 1.001530 6.308900 4.950101 7.100791 4.457759 6.750484 8.534165 2.464526 2.518599 3.975578 3.973455 2.008746 4.961612 5.099071 6.276521 6.472765 7.196410 5.484384 2.590072 2.895474 4.375825 4.212066 2.559932 2.863541 5.000900 5.009119 2.827498 6.715212 0.000000 2.440929 5.944622 6.418152 0.991858 4.636562 5.885809 6.896486 8.732666 8.933950 4.050666 4.672746 2.613583 3.855036 5.160852 1.998997 6.025854 4.583760 6.638688 8.059678 8.184285 4.277990 5.011326 2.908790 4.171701 5.394511 5.160026 2.418597 2.873306 6.454804 3.787702 6.512394 0.000000 6.551236 4.041065 6.410303 9.369159 4.560664 5.203557 2.097245 2.088052 4.447194 6.302359 4.835073 7.154182 5.167642 6.799181 8.508469 3.271911 5.497324 3.818738 3.329289 1.093341 6.581954 4.728547 7.434311 5.294918 6.719256 7.890967 8.469005 9.138810 3.039314 6.546982 5.459924 8.982457 0.000000 7.926162 7.434232 9.927907 10.611344 5.585541 4.122831 4.780619 2.542210 1.018396 8.929382 7.436760 9.041442 6.977920 9.740651 10.346008 4.482020 5.353616 3.356833 2.061463 3.896555 9.432943 7.053682 9.063943 7.298208 9.399954 10.784258 10.475898 11.205380 6.482816 6.288658 9.113754 9.923593 4.554124 0.000000 6.959792 7.305334 9.754678 9.452702 4.788260 2.821382 4.839011 3.286842 1.018329 8.368975 6.991419 8.194060 6.261751 9.321836 9.393971 4.052051 4.160947 2.655694 2.070022 4.423503 8.912223 6.617690 8.175189 6.649523 8.977833 10.288489 9.573284 10.309703 6.482555 4.937380 9.028980 8.695838 5.349646 1.772416 0.000000 0.6113421 0.2008945 0.1565696 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9927 LenP2D= 32130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.47D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1001.25254458631 -1001.23042813964 0.022116446669 -1001.49200616934 -0.261578029696 -1001.49597588074 -0.003969711401 -1001.54131058947 -0.045334708735 -1001.54486734066 -0.003556751192 -1001.54529991481 -0.000432574146 -1001.54534041829 -0.000040503476 -1001.54534598496 -0.000005566669 -1001.54526842635 0.000077558603 -1001.54526858946 -0.000000163105 -1001.54526876779 -0.000000178328 -1001.54526895366 -0.000000185876 -1001.54526896130 -0.000000007641 -1001.54526896181 -0.000000000507 -1001.54526896196 -0.000000000150 -1001.54526896193 0.000000000026 -1001.54526896 17 9.975546572021e+02 -5.545558810293e+03 1.944325667506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.86856669e-02 8.34266082e-02 -1.94928086e-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 8 8 8 8 7 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 1 -0.000122507 0.008963545 0.019081462 -0.003495296 -0.033320531 0.010477298 -0.016839735 -0.018799927 -0.008698189 -0.004966403 0.028268096 -0.000898397 0.014231047 0.002178744 -0.006039375 0.005385451 0.004874298 -0.006993355 -0.013060616 -0.000904777 -0.000504810 0.000426429 0.001424953 -0.003269038 -0.004727320 -0.000494975 0.001002311 -0.001403629 0.006864151 -0.003414414 0.005604964 0.003544631 -0.002544295 -0.006041431 -0.003593509 0.004688287 0.012877730 0.002012944 -0.003864199 -0.008609977 0.010461738 0.001221495 -0.009555718 -0.002675473 -0.010527196 0.015102457 0.001307070 -0.004084774 0.003986428 -0.012767404 0.022108157 -0.011346109 -0.004672684 0.008247832 0.001365490 -0.002882908 0.005731989 0.002719228 0.001677745 -0.001898957 0.005895344 0.004351623 -0.004938535 -0.000772135 0.008931149 0.004140968 -0.008791860 -0.000620714 -0.001335039 0.003546550 -0.001839302 -0.015697606 0.006465841 0.006254180 0.000226509 0.006459392 0.001247579 0.002021244 0.001679747 -0.008400385 -0.000959302 0.003879232 -0.004174599 0.000656574 -0.002540514 0.002055041 0.004254139 -0.003444184 0.001456114 -0.004285452 0.003515201 -0.005973689 0.001631667 0.003697763 0.002141834 0.001632595 -0.003553048 0.002322722 -0.005535689 0.008001058 -0.001820320 0.005138843 -0.005568866 0.002603042 -0.006772749 0.033320531 0.008065601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1001.58393507083 -1001.58422273342 -0.000287662587 -1001.58421915320 0.000003580215 -1001.58422552769 -0.000006374491 -1001.58413268724 0.000092840454 -1001.58413239733 0.000000289911 -1001.58413297321 -0.000000575886 -1001.58413317538 -0.000000202168 -1001.58413319543 -0.000000020049 -1001.58413319634 -0.000000000910 -1001.58413319639 -0.000000000046 -1001.58413319637 0.000000000019 -1001.58413320 12 9.971909062598e+02 -5.568124526620e+03 1.955694609206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802368 -18.766246 -18.762517 -18.739428 -14.090643 -14.046346 -14.037809 -14.024671 -14.019809 -10.022069 -10.018846 -10.002397 -9.989600 -9.988895 -9.978139 -9.977435 -9.959802 -9.958794 -9.949980 -9.930388 -0.994187 -0.968060 -0.938575 -0.933824 -0.926249 -0.909751 -0.886112 -0.845187 -0.816994 -0.751553 -0.726497 -0.711455 -0.652443 -0.635562 -0.621319 -0.610317 -0.579650 -0.556858 -0.550299 -0.532345 -0.517379 -0.497423 -0.488096 -0.480196 -0.476472 -0.457680 -0.449675 -0.433011 -0.428734 -0.424465 -0.416876 -0.406250 -0.403411 -0.391573 -0.388045 -0.375082 -0.368627 -0.352521 -0.346239 -0.343990 -0.325856 -0.311187 -0.289034 -0.281455 -0.276557 -0.264630 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6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13240 0.85932 0.94308 0.93287 0.99861 1.11281 1.28959 0.25767 0.37341 0.41161 1.13229 0.85950 0.93566 0.92496 1.11678 1.10566 1.22987 0.32760 0.38457 0.45874 1.13233 0.85951 0.94396 0.90540 1.12740 1.06917 1.24673 0.34385 0.36489 0.45167 1.13236 0.85948 0.94839 0.90531 1.12463 1.01168 1.29853 0.35306 0.29401 0.50553 1.15922 0.83093 0.83269 0.70330 0.99085 0.99096 1.10396 0.11604 0.10158 0.36553 1.15984 0.83024 0.88867 0.78246 0.97828 1.00688 0.91363 0.05522 0.17150 0.29436 1.15963 0.83048 0.86621 0.77148 1.05554 0.95476 0.95527 0.22238 0.05316 0.33430 1.15971 0.83040 0.88431 0.72859 1.08327 0.96010 0.89806 0.20469 0.04533 0.26495 1.15906 0.83134 0.82217 0.74061 0.98361 1.01515 1.15642 0.20720 0.21616 0.47101 1.17427 0.81400 0.72189 0.60235 0.86230 0.86167 0.92325 0.04309 0.04224 0.17346 1.17441 0.81401 0.73710 0.57252 0.88854 0.78295 0.88726 0.07945 0.06059 0.14278 1.17451 0.81395 0.74581 0.58825 0.73839 0.85042 0.93901 0.02028 0.07787 0.16000 1.17448 0.81400 0.75057 0.57231 0.73560 0.84183 0.94512 0.01848 0.04967 0.14853 1.17441 0.81420 0.74113 0.62684 0.94920 0.74369 0.88928 0.19408 0.07892 0.12541 1.17440 0.81418 0.74580 0.60121 0.93502 0.73362 0.92402 0.16261 0.06553 0.17536 1.17426 0.81408 0.76584 0.25053 0.87011 0.87777 0.85256 0.00022 -0.04113 0.18492 1.17444 0.81416 0.78233 0.44226 0.88066 0.87379 0.80353 0.10840 0.12666 0.19017 1.17419 0.81399 0.75243 0.38495 0.91734 0.85457 0.87471 0.00687 0.08623 0.23543 1.17442 0.81407 0.77957 0.24659 0.88603 0.88185 0.77908 0.09170 0.02672 0.14587 1.17446 0.81421 0.78236 0.46394 0.83138 0.95390 0.77084 0.18444 0.15134 0.19787 0.50870 0.21806 0.51220 0.26131 0.51346 0.24003 0.51144 0.22920 0.51372 0.31045 0.51650 0.27055 0.51200 0.28837 0.51357 0.26275 0.43882 0.15558 0.50803 0.20230 0.46623 0.15463 0.48455 0.16378 0.51454 0.23093 0.48533 0.17452 0.48530 0.16366 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 O O O O N 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 H -0.311375 -0.475655 -0.444915 -0.432974 -0.195072 -0.081079 -0.203218 -0.059424 -0.602707 -0.218517 -0.139617 -0.108498 -0.050591 -0.337169 -0.331762 0.250829 -0.196392 -0.100720 0.174087 -0.324731 0.273236 0.226491 0.246506 0.259363 0.175834 0.212949 0.199633 0.223681 0.405600 0.289675 0.379146 0.351663 0.254536 0.340151 0.351040 0.00000 1.68251786e+00 8.74267698e-01 -1.69664356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2765 2.2222 -0.4312 4.8387 -116.0165 -135.6292 -116.5850 -1.0172 -5.0469 4.0390 6.7270 -12.8856 6.1586 -1.0172 -5.0469 4.0390 257.3158 17.4895 12.9391 104.6886 25.5942 -28.2782 20.3585 1.2079 13.2048 -21.3970 -5687.5061 -2030.2861 -313.7971 416.5751 -120.9156 3.7423 81.6817 159.9091 96.0823 -1848.5667 -1061.8342 -389.5391 46.0195 43.3294 41.7547 0 -1001.5841332 7.096E-9 5.327E-5 5.0013912,-9.580131,4.5787399,-0.7562303,-3.7522197,3.0029061 C01 [X(C11H15N5O4)] 1.6825179 0.8742677 -0.1696644 @ 0.000046283 -0.000033792 0.000037902 -0.000206435 0.000023245 -0.000041455 0.000115604 0.000053458 0.000046067 -0.000010815 -0.000020062 0.000019303 0.000041366 -0.000057015 0.000055496 0.000013607 0.000096015 -0.000002300 0.000001798 -0.000016381 -0.000032923 0.000013423 0.000022988 -0.000041834 0.000024720 0.000017797 0.000003429 -0.000021844 -0.000062362 -0.000050190 0.000087513 -0.000187274 0.000107601 -0.000169042 -0.000039907 0.000030851 -0.000018709 0.000114498 -0.000054425 0.000065781 0.000012338 0.000032526 0.000041149 0.000027768 -0.000040421 0.000013731 -0.000042070 -0.000025043 -0.000035992 -0.000037848 0.000027250 0.000012357 -0.000044479 0.000026889 -0.000023384 -0.000042868 -0.000036245 0.000030296 0.000049859 0.000136966 -0.000005840 0.000032099 0.000043461 -0.000033676 0.000042074 -0.000007693 0.000027294 0.000021994 -0.000014365 -0.000013956 -0.000009819 -0.000005994 0.000004875 -0.000008094 -0.000008996 0.000009654 -0.000010610 -0.000018971 0.000005289 -0.000003714 0.000005773 0.000007243 -0.000003909 0.000013240 0.000086622 0.000104979 -0.000100730 0.000008610 0.000005472 -0.000023821 -0.000098268 0.000012948 -0.000037753 -0.000000047 -0.000032662 0.000000627 -0.000007615 0.000003774 -0.000054389 -0.000001025 -0.000003523 0.000004753 -0.000010564 0.000015084 0.000005411 266.1487999999998 AuxInfo=1/0/N:14,15,20,17,10,12,18,11,19,16,13,9,8,7,6,5,3,4,2,1/CRV:3.3,4.3,7.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s1s10;s1s5s11;s3s10;s4s12;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s14;s15;s15;s2;s17;s3;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000278402 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H15N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.1487999999998 0 1 AuxInfo=1/0/N:14,15,20,17,10,12,18,11,19,16,13,9,8,7,6,5,3,4,2,1/CRV:3.3,4.3,7.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s1s10;s1s5s11;s3s10;s4s12;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s14;s15;s15;s2;s17;s3;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19365.inp" -scrdir="/scratch/" chk=000278402-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278402 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 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 (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| 0.000232 0.000071 0.052379 0.017262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.569133e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1613.6548850043 230 540 230 74 74 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 35 35 35 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 0 266.1487999999998 AuxInfo=1/0/N:14,15,20,17,10,12,18,11,19,16,13,9,8,7,6,5,3,4,2,1/CRV:3.3,4.3,7.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s1s10;s1s5s11;s3s10;s4s12;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s14;s15;s15;s2;s17;s3;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.691427 0.000000 4.860235 2.846026 0.000000 2.873028 6.047834 6.067212 0.000000 2.392204 3.280345 5.541409 5.220232 0.000000 4.201933 5.409905 7.704031 6.647480 2.295635 0.000000 4.475505 2.676118 5.338117 7.320234 2.496835 3.649062 0.000000 6.439288 5.094962 7.627251 9.285816 4.103429 3.781619 2.449431 0.000000 6.992315 6.816943 9.314106 9.638677 4.684994 3.107801 4.226185 2.360375 0.000000 2.437275 2.466343 2.465728 3.875313 3.713167 5.915327 4.569993 6.920712 8.138920 0.000000 2.404959 1.447170 3.025824 4.788496 2.521066 4.734967 3.041102 5.380318 6.683012 1.541424 0.000000 1.526433 3.700938 3.880420 2.472492 3.592599 5.522164 5.207579 7.360303 8.152485 1.540063 2.401227 0.000000 1.461680 2.530604 4.457907 4.268360 1.478535 3.724372 3.108419 5.227472 6.115205 2.403271 1.552573 2.422115 0.000000 3.821868 3.090995 1.461369 4.764309 4.934584 7.043901 5.363297 7.646990 9.022349 1.541427 2.545627 2.624136 3.802542 0.000000 2.448583 4.880567 4.701285 1.463001 4.795599 6.623831 6.544737 8.721883 9.424677 2.599227 3.755420 1.529327 3.559972 3.494045 0.000000 3.717967 3.294701 5.851887 6.573909 1.396533 2.329683 1.371545 2.728694 3.695543 4.518580 3.056487 4.738598 2.549857 5.532065 6.038707 0.000000 2.880758 4.679361 6.791046 5.332832 1.406645 1.346725 3.590781 4.523948 4.357088 4.783337 3.790084 4.258473 2.597956 6.013147 5.292538 2.245460 0.000000 4.575477 4.708446 7.197479 7.301763 2.240168 1.406947 2.483958 2.416608 2.445296 5.771312 4.370031 5.749404 3.676418 6.784139 7.003492 1.419357 2.172335 0.000000 5.943752 5.460919 7.997360 8.703973 3.573792 2.592579 2.862794 1.379206 1.364314 6.889329 5.400918 7.036548 4.930253 7.766517 8.344275 2.420589 3.583939 1.426416 0.000000 5.784955 3.855642 6.397921 8.640683 3.634873 4.111173 1.369454 1.361207 3.598307 5.888951 4.359889 6.541217 4.449839 6.553198 7.902755 2.278184 4.458141 2.725660 2.358912 0.000000 2.886168 2.595092 2.633985 4.097154 4.180434 6.450260 4.916857 7.341767 8.655448 1.109182 2.153858 2.188395 2.739060 2.160235 2.701638 4.965093 5.295167 6.272904 7.375366 6.241606 0.000000 2.796286 2.121171 3.317318 5.118239 2.603492 4.509277 3.031786 5.113112 6.317546 2.182200 1.114549 2.743346 2.168820 2.720844 4.250094 2.975239 3.712255 4.131023 5.094303 4.209859 3.075802 0.000000 2.121719 4.259969 4.185280 2.691870 3.913432 5.582534 5.535688 7.519686 8.177956 2.214291 2.878958 1.107786 3.058804 2.785994 2.172485 5.002178 4.404758 5.877393 7.136034 6.792646 3.108262 2.781291 0.000000 2.119789 2.664381 4.762791 4.615988 2.116984 4.213247 3.353526 5.488073 6.468731 2.848913 2.198423 3.043431 1.109097 4.316241 3.840312 2.969485 3.160709 4.100465 5.275820 4.656744 2.738720 3.077984 3.898960 0.000000 4.009089 3.470845 2.133530 5.032661 4.912402 6.817476 5.332020 7.427583 8.697449 2.181967 2.760467 2.891442 4.037013 1.114250 3.976806 5.437032 5.884784 6.571416 7.504945 6.433101 3.084254 2.464340 2.633111 4.773726 0.000000 4.327032 4.091692 2.062281 4.573757 5.805877 7.904018 6.427920 8.728080 10.037816 2.200808 3.513873 2.910179 4.581913 1.104729 3.314059 6.528688 6.793505 7.757351 8.798897 7.641996 2.553984 3.738202 3.036637 5.022979 1.797759 0.000000 2.702367 4.791704 4.840604 2.135863 4.895838 6.813949 6.536578 8.773990 9.567862 2.805047 3.891853 2.167924 3.557017 3.882622 1.110872 6.103955 5.480858 7.129160 8.452405 7.904118 2.466775 4.627431 3.088785 3.502630 4.579304 3.745296 0.000000 3.425048 5.345307 4.536084 2.053442 5.703128 7.577277 7.262433 9.497397 10.306101 2.915009 4.307796 2.171709 4.434585 3.324340 1.103611 6.874953 6.267550 7.894332 9.197499 8.611481 3.012489 4.726020 2.524862 4.745082 3.829795 2.807708 1.803245 0.000000 4.068186 1.033678 3.753002 6.681637 2.984604 4.864978 1.709674 4.091435 5.920355 3.337692 1.995071 4.373686 2.718003 3.992610 5.639609 2.591485 4.363996 3.967249 4.556813 2.829148 3.545441 2.359992 4.846850 2.864096 4.186783 5.038563 5.565648 6.201053 0.000000 2.629759 5.274773 7.106114 4.616081 2.177916 2.168544 4.581426 5.606286 5.275383 4.882440 4.198887 4.033888 2.899799 6.156733 4.837355 3.277030 1.085927 3.232378 4.621598 5.523959 5.379898 4.177109 4.143525 3.443252 6.054522 6.795576 5.079035 5.842356 5.133628 0.000000 4.660296 1.968434 1.001529 6.308900 4.950102 7.100791 4.457760 6.750484 8.534166 2.464526 2.518599 3.975578 3.973455 2.008746 4.961611 5.099071 6.276522 6.472765 7.196410 5.484384 2.590073 2.895475 4.375825 4.212067 2.559932 2.863541 5.000900 5.009119 2.827499 6.715212 0.000000 2.440928 5.944621 6.418152 0.991857 4.636562 5.885809 6.896486 8.732666 8.933950 4.050666 4.672746 2.613583 3.855036 5.160851 1.998997 6.025854 4.583760 6.638687 8.059678 8.184285 4.277990 5.011326 2.908790 4.171701 5.394510 5.160026 2.418597 2.873306 6.454803 3.787702 6.512394 0.000000 6.551235 4.041065 6.410302 9.369158 4.560663 5.203557 2.097245 2.088052 4.447195 6.302359 4.835072 7.154182 5.167642 6.799181 8.508469 3.271910 5.497324 3.818737 3.329289 1.093342 6.581954 4.728547 7.434310 5.294917 6.719255 7.890967 8.469004 9.138809 3.039314 6.546982 5.459923 8.982457 0.000000 7.926163 7.434232 9.927907 10.611344 5.585541 4.122832 4.780619 2.542210 1.018397 8.929383 7.436760 9.041442 6.977921 9.740652 10.346008 4.482021 5.353616 3.356834 2.061463 3.896555 9.432943 7.053683 9.063943 7.298209 9.399954 10.784258 10.475898 11.205380 6.482816 6.288658 9.113755 9.923594 4.554124 0.000000 6.959791 7.305334 9.754678 9.452701 4.788259 2.821383 4.839011 3.286842 1.018329 8.368975 6.991419 8.194060 6.261752 9.321836 9.393971 4.052051 4.160947 2.655695 2.070022 4.423503 8.912223 6.617691 8.175189 6.649523 8.977833 10.288489 9.573284 10.309702 6.482556 4.937380 9.028981 8.695838 5.349646 1.772417 0.000000 C11H15N5O4 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 0 266.1487999999998 AuxInfo=1/0/N:14,15,20,17,10,12,18,11,19,16,13,9,8,7,6,5,3,4,2,1/CRV:3.3,4.3,7.3,9.3,10.3,13.2,14.2,15.2/rA:35OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s1s10;s1s5s11;s3s10;s4s12;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s14;s15;s15;s2;s17;s3;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6113421 0.2008945 0.1565696 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= 11325 NPrTT= 58435 LenC2= 9927 LenP2D= 32130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.47D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1001.31719575884 -1001.28838843118 0.028807327653 -1001.52767498965 -0.239286558463 -1001.51400574211 0.013669247539 -1001.57786733943 -0.063861597319 -1001.58391624245 -0.006048903022 -1001.58413921578 -0.000222973335 -1001.58420485896 -0.000065643182 -1001.58421363428 -0.000008775318 -1001.58417852050 0.000035113785 -1001.58417864289 -0.000000122394 -1001.58417877444 -0.000000131553 -1001.58417888912 -0.000000114675 -1001.58417889715 -0.000000008026 -1001.58417889803 -0.000000000880 -1001.58417889810 -0.000000000078 -1001.58417889810 0.000000000002 -1001.58417890 17 9.971907480550e+02 -5.568124334545e+03 1.955694522587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036419. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.05D+02 1.42D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.82D+02 2.90D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 6.99D-01 7.56D-02. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 4.76D-04 1.62D-03. 85 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 8.26D-08 2.19D-05. 13 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 8.16D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.81D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 520 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.443 2.560 172.416 7.239 -9.090 96.128 393.660 0.585 339.705 28.287 -33.450 166.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2868.400S 2018-03-25T13:53:45.000+02:00 -18.80236 -18.76625 -18.76251 -18.73943 -14.09064 -14.04634 -14.03781 -14.02468 -14.01981 -10.02207 -10.01885 -10.00240 -9.98960 -9.98889 -9.97814 -9.97744 -9.95981 -9.95880 -9.94998 -9.93039 -0.99419 -0.96806 -0.93857 -0.93383 -0.92625 -0.90975 -0.88611 -0.84519 -0.81699 -0.75156 -0.72650 -0.71146 -0.65245 -0.63556 -0.62132 -0.61032 -0.57965 -0.55686 -0.55030 -0.53234 -0.51738 -0.49742 -0.48809 -0.48020 -0.47647 -0.45768 -0.44967 -0.43301 -0.42873 -0.42447 -0.41688 -0.40625 -0.40341 -0.39157 -0.38805 -0.37509 -0.36863 -0.35252 -0.34624 -0.34399 -0.32586 -0.31119 -0.28904 -0.28146 -0.27656 -0.26463 -0.26202 -0.25213 -0.25033 -0.23439 -0.22899 -0.22473 -0.22130 -0.20605 -0.08573 -0.06130 -0.03193 -0.00282 0.03166 0.04545 0.05763 0.07078 0.07328 0.07547 0.08695 0.08888 0.09282 0.09747 0.10052 0.11211 0.11824 0.12044 0.12627 0.13029 0.14451 0.14845 0.14980 0.16640 0.16670 0.17463 0.18252 0.19138 0.19427 0.20045 0.20831 0.21147 0.22087 0.22227 0.22554 0.23989 0.24357 0.25097 0.25441 0.26359 0.27420 0.28306 0.28736 0.29720 0.29922 0.30668 0.31658 0.32075 0.32611 0.32892 0.34731 0.35297 0.36244 0.36516 0.36867 0.38186 0.38636 0.38950 0.39986 0.40650 0.41216 0.42401 0.43058 0.44137 0.45287 0.46241 0.46845 0.47718 0.48065 0.50096 0.51303 0.52741 0.53921 0.56186 0.56355 0.57304 0.59150 0.60266 0.61880 0.62160 0.64499 0.65669 0.66548 0.67428 0.69538 0.72090 0.73685 0.74064 0.76245 0.78274 0.79069 0.80311 0.80695 0.83092 0.83638 0.84896 0.86942 0.88037 0.89652 0.91205 0.91628 0.93125 0.94755 0.95558 0.96714 0.97039 0.99119 1.01101 1.02056 1.03564 1.03842 1.06216 1.06496 1.09255 1.10102 1.12199 1.13693 1.14843 1.16124 1.18169 1.19917 1.20978 1.23206 1.24548 1.28983 1.32779 1.34325 1.37840 1.43119 1.45380 1.46956 1.54304 1.63790 1.69110 1.76513 1.81105 22.32273 22.42693 22.43732 22.48051 22.50026 22.53303 22.55438 22.58225 22.61720 22.66072 22.68870 31.42830 31.46214 31.49776 31.52349 31.54232 41.47686 41.51981 41.53677 41.56367 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 O O O O N 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 H -0.311405 -0.475629 -0.444906 -0.432973 -0.195198 -0.081094 -0.203175 -0.059462 -0.602758 -0.218286 -0.139764 -0.108584 -0.050471 -0.337202 -0.331851 0.250798 -0.196276 -0.100779 0.174170 -0.324617 0.273183 0.226485 0.246524 0.259393 0.175831 0.212930 0.199643 0.223704 0.405581 0.289663 0.379152 0.351675 0.254508 0.340151 0.351039 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 O O O O N N N N N C C C C C C C C C C C -0.311405 -0.070048 -0.065754 -0.081298 -0.195198 -0.081094 -0.203175 -0.059462 0.088432 0.054897 0.086721 0.137940 0.208921 0.051559 0.091497 0.250798 0.093387 -0.100779 0.174170 -0.070109 0.00000 1.64020066e+00 -9.65546618e-01 -2.72753439e-02 2.30443273e+02 2.55961382e+00 1.72415965e+02 7.23909743e+00 -9.09031676e+00 9.61283563e+01 -8.4031 -2.4246 -0.0008 -0.0007 0.0004 10.1732 31.1047 38.2832 61.4579 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0308 38.2692 61.4545 75.4314 89.2553 110.2470 113.1993 166.2974 175.1733 190.4701 224.7353 244.3952 258.3181 285.7565 312.6665 318.1001 324.9623 388.5744 420.7847 442.4062 473.7180 508.4244 521.3835 543.6030 553.1553 558.3296 563.0848 580.4921 590.8263 614.5291 638.3999 644.9893 664.2166 711.5938 775.5418 791.9349 809.2295 839.8500 869.9732 894.1579 925.1663 941.8135 952.8350 963.5748 973.7816 984.3621 1007.5991 1021.7613 1033.3266 1053.9696 1085.2148 1098.8116 1105.5589 1123.0278 1146.3288 1174.6077 1179.1953 1186.8889 1199.8976 1223.3396 1244.0770 1270.8717 1277.1464 1290.5300 1299.3181 1310.0669 1320.6009 1330.7023 1338.1607 1347.7711 1353.9055 1363.2428 1375.3104 1384.5258 1384.8442 1430.1240 1433.7948 1454.3789 1474.8832 1485.7122 1491.1009 1540.5318 1582.5639 1638.7225 2814.4816 2923.5576 2935.7812 2964.5637 2986.5052 2997.3227 3014.5703 3045.0588 3074.6701 3173.6754 3262.6400 3375.7462 3535.1618 3553.2699 3688.9304 6.4333 6.0774 6.3532 5.2181 6.3525 3.5601 5.3230 4.9548 5.0764 3.6500 4.9547 4.3184 4.6663 4.5020 5.3753 5.0797 5.0597 4.4998 2.8462 1.3831 3.3883 3.1610 8.6969 1.5601 2.3839 1.0978 3.5053 3.2143 1.2485 7.0217 3.9642 4.4645 9.1873 7.0693 4.1640 7.1836 4.4495 1.5416 8.1235 1.8802 1.3025 1.2148 2.7924 2.4407 4.7834 4.6193 4.1631 4.2558 3.7301 4.1812 3.6973 2.7200 2.3119 2.4686 3.6794 1.2084 1.5834 1.4117 1.2353 2.6003 1.5114 1.6920 1.5343 2.2394 1.7783 1.3723 1.5345 1.9834 1.5142 1.3913 1.3748 1.3965 1.9278 4.2444 1.6046 1.1738 3.0361 1.0874 3.8582 1.1374 1.2527 8.2645 1.7977 2.8762 1.0704 1.0707 1.0815 1.0673 1.0848 1.0838 1.0842 1.0942 1.0970 1.0928 1.0990 1.0673 1.0446 1.0656 1.1056 0.0036 0.0052 0.0141 0.0175 0.0298 0.0255 0.0402 0.0807 0.0918 0.0780 0.1474 0.1520 0.1835 0.2166 0.3096 0.3028 0.3148 0.4003 0.2969 0.1595 0.4480 0.4814 1.3929 0.2716 0.4298 0.2016 0.6548 0.6382 0.2568 1.5624 0.9519 1.0943 2.3881 2.1091 1.4756 2.6544 1.7168 0.6407 3.6225 0.8857 0.6568 0.6349 1.4937 1.3351 2.6725 2.6371 2.4903 2.6178 2.3466 2.7366 2.5655 1.9349 1.6649 1.8344 2.8487 0.9823 1.2972 1.1717 1.0479 2.2928 1.3783 1.6101 1.4744 2.1974 1.7689 1.3877 1.5767 2.0693 1.5976 1.4890 1.4848 1.5291 2.1484 4.7936 1.8131 1.4144 3.6774 1.3552 4.9448 1.4792 1.6410 11.5560 2.6526 4.5507 4.9956 5.3916 5.4920 5.5264 5.7007 5.7368 5.8051 5.9778 6.1100 6.4850 6.8924 7.1661 7.6913 7.9271 8.8646 0.0582 0.4802 1.0764 4.5269 3.3428 5.6105 4.8545 3.4134 6.2592 1.0279 7.6228 1.0265 5.1876 3.1311 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