Gaussian 09 GINC-KIMIK2063 CBGUSER 000189811 EM64L-G09RevD.01 24-Oct-2017 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 284.13759999999985 0 1 AuxInfo=1/0/N:19,14,11,17,13,12,15,10,20,18,16,21,9,8,5,3,4,1,2,6,7/CRV:10.3,11.3,12.3,17.1,19.1,21.1/rA:41OO1OO1OOO1NNCCCCCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s8s11;s8;s13;s9s14;s1s2s10;s9;s3s4s15;s17;s5s19;s6s7s20;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s9;s17;s17;s19;s19;s1;s20;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32387.inp" -scrdir="/scratch/" chk=000189811.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189811 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 17 17 17 19 19 19 20 20 16 37 16 18 39 18 20 40 21 41 21 10 12 13 15 17 32 11 16 22 12 23 24 25 26 14 27 28 15 29 30 18 31 19 33 34 20 35 36 21 38 1.3684 1.0197 1.209 1.3785 0.9927 1.2051 1.4264 0.9907 1.3711 0.9958 1.2053 1.5169 1.5174 1.486 1.4838 1.4941 1.0332 1.5487 1.5146 1.1107 1.5468 1.0946 1.1012 1.0986 1.1033 1.5348 1.1149 1.1131 1.5419 1.1148 1.1097 1.5353 1.125 1.5371 1.1144 1.1134 1.5293 1.1131 1.111 1.5343 1.1274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 16 18 20 21 10 10 12 15 15 17 8 8 8 11 11 16 10 10 10 12 12 23 8 8 8 11 11 25 8 8 8 14 14 27 13 13 13 15 15 29 9 9 9 14 14 18 1 1 2 9 9 9 19 19 33 3 3 4 17 17 17 20 20 35 5 5 5 19 19 21 6 6 7 1 3 5 6 8 8 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 37 39 40 41 12 13 13 17 32 32 11 16 22 16 22 22 12 23 24 23 24 24 11 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 14 18 31 18 31 31 2 10 10 19 33 34 33 34 34 4 15 15 20 35 36 35 36 36 19 21 38 21 38 38 7 20 20 113.1572 113.0168 111.442 113.0325 90.4959 115.8175 116.2648 114.095 110.5161 109.936 90.3046 108.0434 116.5966 115.2893 114.9623 110.3178 88.2307 114.9698 114.4084 115.7782 114.6322 108.0355 90.3572 116.4892 109.9434 115.0367 115.3746 108.7911 110.2004 107.1617 113.3596 110.3918 109.295 106.3371 112.8693 110.2766 108.7634 109.6493 110.3866 104.5683 115.6325 102.9412 110.7562 108.7596 110.0651 108.2278 120.8081 109.403 129.7885 108.4004 113.0105 109.0901 110.9215 108.8875 106.4424 119.9366 108.7407 131.3055 113.1615 109.1536 108.8423 110.3261 109.277 105.8069 113.1371 106.7789 103.0723 109.2706 113.2602 111.0419 120.95 109.5771 129.4688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 37 37 39 39 40 40 40 41 41 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 17 17 17 32 32 32 15 15 15 32 32 32 8 8 8 16 16 16 22 22 22 8 8 11 11 22 22 10 10 10 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 9 9 14 14 31 31 9 9 9 33 33 33 34 34 34 17 17 17 35 35 35 36 36 36 5 5 19 19 38 38 1 1 3 3 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 16 16 18 18 20 20 20 21 21 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 2 10 4 15 19 21 38 7 20 11 16 22 11 16 22 11 25 26 11 25 26 14 27 28 14 27 28 14 18 31 14 18 31 19 33 34 19 33 34 12 23 24 12 23 24 12 23 24 1 2 1 2 1 2 8 25 26 8 25 26 8 25 26 15 29 30 15 29 30 15 29 30 9 18 31 9 18 31 9 18 31 3 4 3 4 3 4 20 35 36 20 35 36 20 35 36 5 21 38 5 21 38 5 21 38 6 7 6 7 6 7 3.8718 -175.911 4.0416 -177.3013 -49.9437 70.301 -172.6337 1.4483 -179.2264 5.9692 122.7784 -112.3663 125.6913 -117.4994 7.3559 -5.9765 112.4449 -123.2439 -125.3128 -6.8914 117.4198 74.1039 -165.7503 -48.7458 178.5495 -61.3047 55.6998 103.3506 -138.2083 -22.721 -21.1323 97.3087 -147.2039 164.3867 -72.2366 45.9533 -70.821 52.5557 170.7456 -5.8577 -123.6051 110.4953 -116.0448 126.2079 0.3083 113.8991 -3.8483 -129.7479 92.9945 -86.7627 -167.7932 12.4496 -35.5205 144.7223 5.8558 -113.8275 118.219 122.8627 3.1794 -124.7741 -110.2902 130.0265 2.073 71.7171 -51.2998 -165.4235 -46.4604 -169.4772 76.399 -163.082 73.9011 -40.2226 -100.9039 143.9266 25.5185 22.4614 -92.7081 148.8837 137.1461 21.9766 -96.4315 109.0414 -72.5078 -127.8095 50.6412 -8.2498 170.201 77.2839 -45.9834 -161.021 -47.3419 -170.6092 74.3531 -164.1543 72.5784 -42.4592 -65.3224 175.8644 51.5111 57.2956 -61.5176 174.129 173.2269 54.4137 -69.9396 144.8702 -35.8793 -92.4338 86.8166 33.2095 -147.5401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12300 LenP2D= 39071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.96D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00274 0.00324 0.00373 0.00402 0.00456 0.00625 0.00677 0.00873 0.01181 0.01812 0.01933 0.01984 0.02094 0.02322 0.02470 0.02622 0.03004 0.03668 0.03778 0.03861 0.03908 0.04142 0.04463 0.04505 0.04522 0.04700 0.04823 0.04857 0.04999 0.05163 0.05287 0.05452 0.05548 0.05703 0.06058 0.06458 0.06530 0.07039 0.07260 0.07416 0.07734 0.07969 0.08234 0.08472 0.08761 0.08934 0.09260 0.09485 0.11693 0.12263 0.12454 0.12612 0.13172 0.14153 0.14858 0.15451 0.15930 0.15999 0.17470 0.18267 0.18811 0.19223 0.20128 0.22628 0.23421 0.23478 0.24516 0.25028 0.25158 0.25346 0.25901 0.26477 0.26949 0.27468 0.28415 0.28699 0.28963 0.29400 0.29606 0.29873 0.30140 0.30831 0.31177 0.31242 0.31905 0.32097 0.32230 0.32247 0.32271 0.32322 0.32375 0.32520 0.32560 0.32709 0.33317 0.33575 0.33673 0.33834 0.34298 0.34682 0.37712 0.40845 0.42504 0.47217 0.48259 0.48403 0.48919 0.49854 0.50012 0.57238 0.74921 0.81298 1.00136 1.01675 2.58739 3.31482 RFO step: Lambda=-2.02533407D-07. 1 2 0.00097890 0.00000078 0.00000067 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.60172 1.96064 2.38193 2.65820 1.88287 2.36390 2.79928 1.88765 2.60855 1.88130 2.37490 2.86827 2.84893 2.78676 2.80620 2.79062 1.93698 2.94703 2.87969 2.10040 2.95681 2.07729 2.08025 2.10468 2.08509 2.92275 2.09426 2.11407 2.92753 2.08821 2.08768 2.90539 2.10459 2.91456 2.11285 2.08995 2.92820 2.09144 2.08974 2.88133 2.09448 1.96246 1.89708 1.88735 1.92958 1.58101 2.09616 2.10618 2.01670 1.97346 1.98787 1.54262 1.97045 1.97250 2.06518 1.98065 1.90985 1.51813 2.03161 1.93864 2.04491 1.96767 1.93088 1.54566 1.97459 1.99769 1.95621 2.05818 1.91039 1.94378 1.86979 1.95549 1.92138 1.90341 1.86825 1.95378 1.89097 1.90593 1.91227 1.92266 1.87635 1.97549 1.87391 1.91458 1.93216 1.88246 1.88341 2.15074 1.95247 2.17865 1.96825 1.94654 1.89383 1.89872 1.89296 1.85968 2.11391 1.93526 2.23382 1.98701 1.92161 1.88702 1.91139 1.86958 1.88373 1.95388 1.85226 1.85591 1.95766 1.91872 1.92182 2.15944 1.97226 2.15140 0.19642 -2.89221 0.04891 -3.07285 -1.93952 0.20166 2.24792 0.01245 3.14039 0.31247 2.41078 -1.69302 2.52135 -1.66353 0.51585 -0.31138 1.66898 -2.40950 -2.51226 -0.53190 1.67281 1.27840 -2.90283 -0.85891 -3.06830 -0.96634 1.07758 2.52618 -1.61938 0.42292 0.19166 2.32928 -1.91160 -2.94928 -0.80673 1.23645 -0.62134 1.52121 -2.71880 -0.30112 -2.37743 1.67521 -2.31311 1.89377 -0.33678 1.69676 -0.37955 -2.61010 1.77411 -1.31352 -2.74412 0.45143 -0.43897 2.75658 0.30321 -1.69437 2.34686 2.36720 0.36962 -1.87233 -1.64483 2.64078 0.39883 1.01299 -1.09759 -3.13636 -1.05833 3.11428 1.07551 -3.10317 1.06943 -0.96934 -2.43404 1.74429 -0.31262 -0.33584 -2.44070 1.78558 1.72489 -0.37997 -2.43687 1.22237 -1.89767 -2.89655 0.26659 -0.84023 2.32291 1.31694 -0.83703 -2.89107 -0.85211 -3.00608 1.22306 -2.86829 1.26093 -0.79311 -1.27330 2.92981 0.78534 0.88621 -1.19386 2.94486 2.92479 0.84472 -1.29974 3.04432 -0.11085 -1.10007 2.02794 1.04264 -2.11254 0.00006 -0.00002 0.00009 -0.00002 -0.00002 -0.00002 0.00006 0.00003 0.00006 0.00001 -0.00005 -0.00002 -0.00001 -0.00004 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00008 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00014 0.00007 0.00002 0.00001 0.00007 -0.00002 -0.00003 -0.00002 0.00004 0.00003 -0.00002 0.00001 0.00000 0.00005 -0.00003 -0.00003 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 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0.00083 -0.00015 0.00019 0.00024 0.00072 0.00105 0.00111 0.00040 0.00051 0.00072 -0.00043 -0.00031 -0.00011 -0.00006 -0.00008 0.00002 -0.00005 -0.00006 0.00003 -0.00008 -0.00009 0.00000 -0.00075 -0.00102 -0.00076 -0.00102 -0.00067 -0.00094 0.00006 0.00016 0.00020 0.00009 0.00018 0.00023 0.00010 0.00020 0.00025 -0.00039 -0.00044 -0.00051 -0.00037 -0.00042 -0.00050 -0.00033 -0.00039 -0.00046 0.00005 -0.00053 -0.00029 -0.00002 -0.00060 -0.00036 0.00015 -0.00044 -0.00019 -0.00162 -0.00240 -0.00125 -0.00202 -0.00160 -0.00238 0.00000 -0.00006 -0.00019 -0.00010 -0.00016 -0.00028 -0.00030 -0.00036 -0.00048 -0.00010 -0.00006 -0.00026 0.00010 0.00014 -0.00005 0.00018 0.00023 0.00003 0.00002 0.00047 -0.00016 0.00029 0.00001 0.00046 0.00006 -0.00007 0.00005 -0.00009 -0.00003 -0.00003 0.00029 0.00001 0.00023 0.00002 -0.00015 -0.00017 -0.00011 -0.00012 -0.00013 -0.00009 0.00001 0.00001 0.00003 0.00005 0.00004 0.00001 0.00002 0.00006 0.00001 0.00009 -0.00004 0.00004 0.00000 0.00000 -0.00008 0.00000 0.00013 -0.00014 0.00007 0.00002 -0.00007 0.00001 0.00001 -0.00005 -0.00009 0.00005 0.00009 0.00009 -0.00007 0.00006 0.00051 0.00021 -0.00001 -0.00034 -0.00034 -0.00002 -0.00018 0.00007 0.00016 0.00006 -0.00007 -0.00005 0.00009 -0.00005 0.00007 0.00009 -0.00012 -0.00006 -0.00010 0.00017 -0.00003 0.00011 -0.00008 -0.00001 0.00002 0.00003 -0.00012 0.00009 -0.00002 0.00016 -0.00021 -0.00008 -0.00005 -0.00007 0.00025 -0.00004 0.00056 -0.00008 -0.00005 -0.00031 -0.00010 0.00004 0.00013 -0.00014 -0.00008 0.00002 -0.00006 0.00008 -0.00010 0.00014 0.00008 0.00006 -0.00012 0.00012 0.00021 -0.00030 -0.00015 -0.00004 0.00014 -0.00020 0.00005 -0.00014 -0.00003 0.00016 0.00016 0.00008 -0.00023 0.00016 -0.00031 -0.00089 -0.00003 -0.00089 0.00102 0.00090 0.00104 -0.00048 0.00023 0.00013 0.00026 0.00007 0.00066 0.00079 0.00060 -0.00013 -0.00020 -0.00026 -0.00090 -0.00097 -0.00103 0.00060 0.00045 0.00046 0.00130 0.00115 0.00116 0.00027 0.00058 0.00074 0.00115 0.00146 0.00162 0.00046 0.00052 0.00067 -0.00042 -0.00036 -0.00022 -0.00011 -0.00018 -0.00004 0.00007 0.00000 0.00014 -0.00004 -0.00011 0.00003 -0.00087 -0.00147 -0.00093 -0.00153 -0.00077 -0.00137 0.00011 0.00024 0.00029 0.00019 0.00033 0.00037 0.00017 0.00031 0.00035 -0.00044 -0.00034 -0.00048 -0.00038 -0.00028 -0.00042 -0.00034 -0.00024 -0.00037 0.00003 -0.00063 -0.00031 -0.00016 -0.00082 -0.00050 0.00007 -0.00059 -0.00027 -0.00189 -0.00283 -0.00160 -0.00253 -0.00205 -0.00298 -0.00033 -0.00039 -0.00051 -0.00037 -0.00043 -0.00054 -0.00052 -0.00058 -0.00069 -0.00010 0.00000 -0.00030 0.00015 0.00025 -0.00004 0.00022 0.00032 0.00003 -0.00024 0.00047 -0.00047 0.00024 -0.00017 0.00054 2.60178 1.96057 2.38198 2.65811 1.88284 2.36386 2.79956 1.88766 2.60878 1.88133 2.37475 2.86809 2.84882 2.78664 2.80606 2.79053 1.93699 2.94704 2.87972 2.10045 2.95685 2.07730 2.08027 2.10474 2.08510 2.92284 2.09422 2.11412 2.92753 2.08822 2.08761 2.90539 2.10472 2.91442 2.11292 2.08997 2.92813 2.09145 2.08975 2.88127 2.09439 1.96250 1.89717 1.88744 1.92951 1.58107 2.09667 2.10639 2.01669 1.97312 1.98753 1.54260 1.97028 1.97257 2.06534 1.98070 1.90978 1.51807 2.03169 1.93859 2.04498 1.96777 1.93076 1.54560 1.97449 1.99785 1.95618 2.05829 1.91031 1.94377 1.86981 1.95552 1.92125 1.90351 1.86823 1.95394 1.89077 1.90585 1.91221 1.92258 1.87660 1.97545 1.87447 1.91450 1.93212 1.88215 1.88332 2.15077 1.95260 2.17851 1.96818 1.94656 1.89377 1.89879 1.89287 1.85982 2.11399 1.93533 2.23369 1.98713 1.92182 1.88672 1.91124 1.86955 1.88387 1.95368 1.85231 1.85577 1.95763 1.91887 1.92198 2.15952 1.97203 2.15156 0.19612 -2.89310 0.04887 -3.07374 -1.93850 0.20256 2.24895 0.01197 3.14062 0.31261 2.41104 -1.69295 2.52201 -1.66275 0.51645 -0.31151 1.66878 -2.40976 -2.51316 -0.53288 1.67178 1.27900 -2.90238 -0.85845 -3.06700 -0.96519 1.07874 2.52645 -1.61880 0.42366 0.19281 2.33074 -1.90998 -2.94881 -0.80621 1.23712 -0.62176 1.52085 -2.71901 -0.30124 -2.37761 1.67517 -2.31304 1.89377 -0.33663 1.69672 -0.37966 -2.61006 1.77323 -1.31499 -2.74506 0.44990 -0.43975 2.75521 0.30331 -1.69413 2.34715 2.36739 0.36995 -1.87196 -1.64466 2.64108 0.39918 1.01255 -1.09792 -3.13683 -1.05871 3.11400 1.07509 -3.10351 1.06920 -0.96971 -2.43401 1.74365 -0.31293 -0.33600 -2.44152 1.78508 1.72496 -0.38056 -2.43714 1.22048 -1.90050 -2.89815 0.26406 -0.84229 2.31992 1.31661 -0.83742 -2.89158 -0.85248 -3.00651 1.22252 -2.86880 1.26036 -0.79380 -1.27340 2.92980 0.78505 0.88636 -1.19361 2.94481 2.92502 0.84504 -1.29972 3.04409 -0.11038 -1.10054 2.02818 1.04246 -2.11200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000025 0.006372 0.000979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.267856e-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 R38 R39 R40 R41 1 1 2 3 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 17 17 17 19 19 19 20 20 16 37 16 18 39 18 20 40 21 41 21 10 12 13 15 17 32 11 16 22 12 23 24 25 26 14 27 28 15 29 30 18 31 19 33 34 20 35 36 21 38 1.3768 1.0375 1.2605 1.4067 0.9964 1.2509 1.4813 0.9989 1.3804 0.9955 1.2567 1.5178 1.5076 1.4747 1.485 1.4767 1.025 1.5595 1.5239 1.1115 1.5647 1.0993 1.1008 1.1137 1.1034 1.5467 1.1082 1.1187 1.5492 1.105 1.1048 1.5375 1.1137 1.5423 1.1181 1.106 1.5495 1.1067 1.1058 1.5247 1.1084 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 16 18 20 21 10 10 12 15 15 17 8 8 8 11 11 16 10 10 10 12 12 23 8 8 8 11 11 25 8 8 8 14 14 27 13 13 13 15 15 29 9 9 9 14 14 18 1 1 2 9 9 9 19 19 33 3 3 4 17 17 17 20 20 35 5 5 5 19 19 21 6 6 7 1 3 5 6 8 8 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 37 39 40 41 12 13 13 17 32 32 11 16 22 16 22 22 12 23 24 23 24 24 11 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 14 18 31 18 31 31 2 10 10 19 33 34 33 34 34 4 15 15 20 35 36 35 36 36 19 21 38 21 38 38 7 20 20 112.4405 108.6947 108.1373 110.5568 90.5854 120.1011 120.6753 115.5483 113.0707 113.8965 88.3856 112.8987 113.0161 118.3262 113.4828 109.4265 86.9824 116.4024 111.0757 117.1649 112.7394 110.6315 88.5598 113.1356 114.4591 112.0826 117.9253 109.4575 111.3703 107.1311 112.0412 110.0868 109.0576 107.0428 111.9435 108.3449 109.2015 109.5648 110.1601 107.507 113.1872 107.367 109.6973 110.7048 107.8567 107.9116 123.228 111.8683 124.8277 112.7726 111.5283 108.5084 108.7886 108.4589 106.5518 121.118 110.8823 127.9882 113.8473 110.0999 108.1181 109.5144 107.1192 107.9299 111.9491 106.1266 106.3359 112.1659 109.9343 110.1121 123.7268 113.0024 123.2659 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 37 37 39 39 40 40 40 41 41 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 17 17 17 32 32 32 15 15 15 32 32 32 8 8 8 16 16 16 22 22 22 8 8 11 11 22 22 10 10 10 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 9 9 14 14 31 31 9 9 9 33 33 33 34 34 34 17 17 17 35 35 35 36 36 36 5 5 19 19 38 1 1 3 3 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 16 16 18 18 20 20 20 21 21 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 2 10 4 15 19 21 38 7 20 11 16 22 11 16 22 11 25 26 11 25 26 14 27 28 14 27 28 14 18 31 14 18 31 19 33 34 19 33 34 12 23 24 12 23 24 12 23 24 1 2 1 2 1 2 8 25 26 8 25 26 8 25 26 15 29 30 15 29 30 15 29 30 9 18 31 9 18 31 9 18 31 3 4 3 4 3 4 20 35 36 20 35 36 20 35 36 5 21 38 5 21 38 5 21 38 6 7 6 7 6 11.2543 -165.7116 2.8022 -176.0612 -111.1264 11.5543 128.7962 0.7135 179.9311 17.9035 138.1275 -97.0029 144.4626 -95.3134 29.5562 -17.8408 95.6254 -138.0539 -143.942 -30.4758 95.8449 73.2469 -166.3199 -49.212 -175.8005 -55.3673 61.7407 144.7396 -92.7838 24.2315 10.9812 133.4578 -109.5268 -168.9811 -46.2222 70.8432 -35.5999 87.159 -155.7756 -17.2532 -136.2169 95.9824 -132.5315 108.5047 -19.296 97.217 -21.7468 -149.5475 101.6489 -75.2593 -157.2267 25.8651 -25.1514 157.9405 17.3725 -97.0805 134.4652 135.6307 21.1777 -107.2766 -94.2417 151.3054 22.851 58.0401 -62.8871 -179.7 -60.6378 178.435 61.622 -177.7987 61.2741 -55.5389 -139.46 99.9402 -17.9117 -19.2421 -139.8418 102.3063 98.8291 -21.7706 -139.6225 70.0368 -108.7286 -165.9603 15.2743 -48.1419 133.0927 75.4552 -47.9581 -165.6462 -48.8224 -172.2357 70.0762 -164.3407 72.2461 -45.442 -72.955 167.8657 44.9969 50.776 -68.4034 168.7279 167.5783 48.399 -74.4698 174.4269 -6.3513 -63.0296 116.1922 59.7387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.13759999999985 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4.876031 5.673582 5.152905 2.107316 5.727013 6.568234 6.342485 5.260056 4.320696 2.839881 4.946239 1.105954 3.095560 2.163799 3.509625 4.674583 6.488802 7.631871 6.288242 7.240315 6.319467 5.427325 6.278561 4.568396 4.885939 2.862526 2.966794 1.782627 0.000000 4.765903 4.895307 4.682414 5.586223 2.697895 3.485622 3.516240 6.323185 2.694469 6.358160 7.501063 7.676076 6.392250 5.140487 4.153870 5.159383 2.185596 4.731041 1.106743 2.184416 2.867105 6.870460 8.419556 7.279855 8.519813 7.958910 6.918807 7.173931 4.844860 5.620166 4.576592 2.711475 3.097053 2.584868 0.000000 5.246359 4.535727 4.893570 6.380590 3.426304 2.578641 3.773719 6.407306 3.431082 6.449925 7.283494 7.548264 6.814757 5.854586 4.655940 5.210284 2.159263 5.301745 1.105845 2.152384 2.670815 7.188173 8.233600 6.812366 8.531367 7.645698 7.251368 7.727178 5.677939 6.542736 4.656276 3.697252 2.552012 2.378938 1.789225 0.000000 1.037526 2.473240 6.082906 6.178285 1.558956 4.810311 3.967315 4.124720 3.261842 3.320484 4.637534 5.319889 4.531508 3.832634 3.970912 2.015564 3.642972 5.406284 3.562526 2.587187 3.685909 3.501308 5.246405 4.709136 5.984884 6.039758 5.516489 4.904107 2.923445 4.645281 4.179272 2.432985 3.600385 4.740192 3.950659 4.491646 0.000000 3.230179 2.325520 5.800052 6.801389 2.084781 2.710006 3.170219 5.031375 3.478697 4.545818 5.354019 6.044555 5.772440 5.127025 4.463879 3.096403 2.739403 5.718721 2.191027 1.108352 2.171509 5.229594 6.142187 4.894695 7.002096 6.378742 6.487344 6.504459 4.631414 6.052842 4.299838 3.237212 2.427936 3.691531 3.095566 2.586240 2.532038 0.000000 7.037106 6.897625 0.996373 2.376411 6.840804 8.140262 8.693303 5.792413 3.783582 6.967826 7.724395 6.831298 5.239735 4.493171 3.290995 6.846598 4.024253 1.967210 5.287935 6.569385 7.831564 7.566036 8.777355 7.746094 7.412962 6.632307 4.814374 6.172267 5.325268 4.458627 3.527687 4.739739 4.482916 3.279203 5.322455 5.604097 6.992004 6.726905 0.000000 3.276160 4.203022 6.821202 7.094013 0.998899 3.662011 2.046428 6.224017 3.967213 5.564699 6.825327 7.488074 6.472716 5.423301 5.214104 4.180470 4.029373 6.356869 3.094185 2.028134 2.287297 5.742652 7.444625 6.743508 8.200765 8.108391 7.370580 6.901849 4.572116 6.018061 5.615130 3.167133 4.397454 4.985248 3.036283 3.900424 2.262059 2.779284 7.617361 0.000000 6.496856 5.804296 8.301120 9.571788 4.365206 0.995544 2.430405 8.648356 6.309822 8.123084 8.840225 9.625372 9.312587 8.455079 7.609475 6.628868 5.300164 8.536626 3.903914 3.296133 1.965110 8.723740 9.530870 8.239546 10.607867 9.869334 9.983427 10.043195 7.922033 9.222778 7.578795 6.105023 5.378972 5.796819 4.227027 3.447760 5.564534 3.624659 9.040297 4.176559 0.000000 0.3625151 0.2071769 0.1513628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 241 242 242 242 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12177 LenP2D= 38496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.64D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 239 240 240 240 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1103.47461322669 -1103.63355167779 -0.158938451104 -1103.78788321865 -0.154331540854 -1102.63890054970 1.148982668948 -1103.83193540068 -1.193034850980 -1103.95350366659 -0.121568265909 -1103.96021774335 -0.006714076760 -1103.96047527147 -0.000257528124 -1103.96048799427 -0.000012722793 -1103.96049765236 -0.000009658096 -1103.96040003588 0.000097616481 -1103.96040116740 -0.000001131518 -1103.96040064084 0.000000526562 -1103.96040137109 -0.000000730247 -1103.96040140140 -0.000000030314 -1103.96040140187 -0.000000000467 -1103.96040140192 -0.000000000055 -1103.96040140194 -0.000000000023 -1103.96040140 18 1.099940101047e+03 -6.339868320314e+03 2.259696291190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08134988e+00 -1.75717286e-01 1.07183091e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008277721 -0.002354665 -0.027373656 0.030029574 0.034165748 0.054796299 0.002878789 -0.022454893 0.023701677 0.009036794 0.018607653 -0.069888452 -0.012165767 -0.000722615 -0.033336917 -0.004438917 0.013734976 0.026700152 0.046444385 -0.016719371 -0.052225330 -0.015712926 -0.009640758 -0.004473457 -0.004479146 0.003705981 0.016044590 0.001849926 0.008098265 0.004465914 -0.001460644 0.009542702 0.003902418 0.009780833 -0.002488690 0.011482320 0.006040945 -0.002667571 0.003644344 -0.008471479 0.002520462 -0.006954169 0.002608924 -0.006600848 -0.009084219 -0.032126368 -0.017656082 -0.045064195 0.004479287 -0.002821264 -0.003509497 -0.014309138 -0.009210387 0.057197879 0.002278788 -0.007732213 0.013327851 0.006817981 0.013903105 0.016584488 -0.042191638 0.011758438 0.039059004 0.001774374 -0.003450663 0.002157587 -0.003879562 0.000469249 -0.001734785 0.002473603 -0.001021447 -0.000968356 -0.005039032 -0.003804629 -0.004016685 -0.002915186 0.000844084 0.002488120 0.001061549 0.002581180 -0.002924406 -0.002904292 0.004986347 0.000184510 -0.001726899 -0.004137214 0.003384201 0.000070992 -0.001299159 0.002645759 0.005734908 0.006353222 -0.011974950 -0.000147188 -0.004319029 0.001026407 0.000699462 -0.002634569 -0.000496152 0.000707969 0.002132426 -0.005756764 -0.002480932 0.002300532 -0.000301579 -0.000767321 0.003784648 -0.001498192 -0.002809394 -0.006902032 0.005956695 0.013290492 -0.011378708 0.000206716 0.000474543 0.001868288 -0.004323086 0.001397359 0.001684398 -0.000154594 -0.000183369 -0.003024895 -0.002897490 0.069888452 0.016420103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1103.99552897863 -1103.99555591011 -0.000026931488 -1103.99555472051 0.000001189602 -1103.99555630730 -0.000001586788 -1103.99555637220 -0.000000064903 -1103.99555639045 -0.000000018244 -1103.99555639128 -0.000000000834 -1103.99555639136 -0.000000000082 -1103.99555639140 -0.000000000038 -1103.99555639 9 1.099057441731e+03 -6.283634072036e+03 2.232136978789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.81420 0.73541 0.62644 0.89879 0.88500 0.84238 0.14195 0.15847 0.12903 1.17425 0.81415 0.71790 0.69377 0.85695 0.92870 0.89185 0.10542 0.19703 0.15919 1.17432 0.81406 0.73145 0.59316 0.81822 0.83172 0.95845 -0.04818 0.04683 0.12016 1.17470 0.81389 0.81260 0.23839 0.91840 0.70292 0.79710 0.09224 0.17475 0.07304 1.17432 0.81421 0.73098 0.64114 0.85025 0.94608 0.83581 0.06345 0.18090 0.10032 1.17476 0.81384 0.81670 0.24290 0.71318 0.91751 0.76622 0.16964 0.10532 0.10469 1.17428 0.81419 0.72524 0.63579 0.90264 0.82210 0.94415 0.15091 0.04277 0.20634 1.17443 0.81399 0.74614 0.58733 0.86498 0.90982 0.78105 0.06170 0.06810 0.08368 1.17466 0.81388 0.81159 0.23655 0.87155 0.77613 0.78218 0.13329 0.15503 0.09214 0.51141 0.25250 0.51579 0.24457 0.50914 0.23617 0.51263 0.29668 0.51785 0.25255 0.51383 0.26173 0.51242 0.29163 0.51157 0.24911 0.50825 0.23089 0.50658 0.23322 0.49677 0.21227 0.51082 0.28547 0.51409 0.24591 0.50809 0.26270 0.50865 0.26087 0.43298 0.14017 0.49855 0.19280 0.47404 0.15475 0.45799 0.14621 0.46864 0.13398 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.448847 -0.273151 -0.421388 -0.239219 -0.565382 -0.391523 -0.252907 -0.115891 -0.387921 -0.147962 -0.510579 -0.368682 -0.406001 -0.539202 -0.040189 0.201957 -0.337461 0.175230 -0.418400 -0.091218 0.153004 0.236094 0.239644 0.254692 0.190687 0.229599 0.224449 0.195948 0.239324 0.260858 0.260205 0.290959 0.203709 0.240001 0.229206 0.230473 0.426842 0.308647 0.371213 0.395798 0.397382 0.00000 7.72264407e-01 5.38426350e-01 7.21745492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9629 1.3685 1.8345 3.0152 -96.9607 -127.3649 -132.0565 -2.2472 3.3904 -6.4950 21.8334 -8.5709 -13.2625 -2.2472 3.3904 -6.4950 102.3848 -14.0613 27.9785 38.9503 46.7332 62.9336 23.5766 26.6480 57.1304 28.2990 -4331.9631 -2816.0299 -863.1709 -290.4850 290.4522 -547.4286 -397.6607 -5.6414 -311.7586 -1337.1001 -970.7424 -762.1381 38.0075 5.1513 -144.9114 0 -1103.9955564 7.586E-9 3.559E-5 16.2325622,-6.3722198,-9.8603425,-1.6707731,2.520692,-4.828876 C01 [X(C12H20N2O7)] 0.7722644 0.5384264 0.7217455 @ 0.000039665 0.000002652 -0.000021954 0.000029067 0.000032268 0.000078345 -0.000006711 -0.000003070 -0.000002788 -0.000022042 0.000030587 0.000028307 -0.000058168 -0.000000458 -0.000025156 -0.000015669 0.000003191 0.000063937 -0.000060604 0.000004717 0.000030528 -0.000011980 0.000049612 -0.000071712 0.000024051 -0.000012016 0.000038452 -0.000052017 0.000006146 0.000092918 -0.000019777 -0.000013000 -0.000016118 0.000054580 -0.000010796 0.000017194 -0.000017017 -0.000000638 0.000039895 0.000049458 -0.000032229 -0.000006306 0.000012728 -0.000066071 -0.000063460 -0.000017201 -0.000102330 -0.000109670 0.000000131 0.000036734 0.000016367 0.000056264 -0.000044465 0.000008144 -0.000016310 -0.000046950 -0.000053537 0.000023968 0.000049688 0.000117367 0.000059292 -0.000028384 -0.000131848 0.000005692 0.000001905 -0.000019113 0.000001160 0.000009251 0.000010055 0.000007645 0.000014382 -0.000002035 -0.000015923 -0.000012497 -0.000013513 -0.000018769 0.000001992 0.000003105 0.000012715 0.000003936 -0.000006263 -0.000013947 -0.000001555 -0.000002737 -0.000003264 0.000005242 0.000023122 0.000002449 -0.000017401 0.000040893 -0.000016061 0.000025725 0.000012688 -0.000015289 0.000016754 0.000013905 -0.000007990 0.000023122 0.000004129 0.000016717 -0.000003815 -0.000016371 0.000001487 0.000029872 -0.000007458 -0.000025726 0.000011581 0.000027224 -0.000021744 0.000024362 -0.000044312 0.000016175 -0.000017428 -0.000022526 0.000000374 0.000015019 0.000024172 0.000015843 0.000003268 -0.000040845 0.000006747 0.000011099 -0.000013024 284.13759999999985 AuxInfo=1/0/N:19,14,11,17,13,12,15,10,20,18,16,21,9,8,5,3,4,1,2,6,7/CRV:10.3,11.3,12.3,17.1,19.1,21.1/rA:41OO1OO1OOO1NNCCCCCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s8s11;s8;s13;s9s14;s1s2s10;s9;s3s4s15;s17;s5s19;s6s7s20;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s9;s17;s17;s19;s19;s1;s20;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000189811 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H20N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.13759999999985 0 1 AuxInfo=1/0/N:19,14,11,17,13,12,15,10,20,18,16,21,9,8,5,3,4,1,2,6,7/CRV:10.3,11.3,12.3,17.1,19.1,21.1/rA:41OO1OO1OOO1NNCCCCCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s8s11;s8;s13;s9s14;s1s2s10;s9;s3s4s15;s17;s5s19;s6s7s20;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s9;s17;s17;s19;s19;s1;s20;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1650.inp" -scrdir="/scratch/" chk=000189811-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 000189811 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000250 0.000075 0.091422 0.018602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.108500e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1848.4441114098 250 584 250 81 81 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.13759999999985 AuxInfo=1/0/N:19,14,11,17,13,12,15,10,20,18,16,21,9,8,5,3,4,1,2,6,7/CRV:10.3,11.3,12.3,17.1,19.1,21.1/rA:41OO1OO1OOO1NNCCCCCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s8s11;s8;s13;s9s14;s1s2s10;s9;s3s4s15;s17;s5s19;s6s7s20;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s9;s17;s17;s19;s19;s1;s20;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320806 0.000000 6.118550 5.901988 0.000000 6.024108 6.589513 2.315650 0.000000 2.577507 3.350372 5.995711 6.350646 0.000000 5.713040 4.937482 7.370758 8.660678 3.656125 0.000000 4.985386 5.179785 7.925157 8.626849 2.655250 2.326217 0.000000 3.348353 3.212894 4.935669 4.863436 5.293872 7.702304 7.760491 0.000000 3.507221 3.859145 2.936836 3.382914 3.127647 5.388838 5.359854 3.949486 0.000000 2.404284 2.470805 6.051234 5.987011 4.726395 7.247936 7.079890 1.517820 4.377659 0.000000 3.802803 3.049809 6.819405 6.996572 5.977926 7.975090 8.113693 2.145334 5.579194 1.559504 0.000000 4.479724 3.939331 6.022674 6.050336 6.568978 8.694256 8.908377 1.507588 5.385820 2.150198 1.564676 0.000000 3.794120 4.327826 4.519737 3.812395 5.593995 8.365467 8.204719 1.474691 3.775160 2.593000 3.492010 2.591523 0.000000 3.370132 4.291758 3.770007 2.909855 4.595044 7.530491 7.209309 2.495815 2.533118 3.247419 4.504167 3.919491 1.546653 0.000000 3.819995 4.086760 2.425752 2.509208 4.316675 6.652038 6.717536 2.992140 1.484976 3.867849 4.942539 4.381868 2.565708 1.549180 0.000000 1.376773 1.260463 5.876630 6.107781 3.340164 5.775420 5.577983 2.534936 3.683413 1.523865 2.647535 3.451858 3.471966 3.480131 3.712884 0.000000 4.072530 3.636865 3.147751 4.419989 3.190104 4.342060 4.893695 4.530950 1.476735 4.877334 5.825339 5.789102 4.749043 3.790029 2.505471 3.952295 0.000000 5.313963 5.561191 1.406657 1.250920 5.536644 7.598867 7.767601 4.184520 2.435556 5.280398 6.237990 5.414649 3.459986 2.539283 1.537467 5.245307 3.283081 0.000000 4.322188 4.004378 4.517506 5.672550 2.512225 3.005968 3.511039 5.689390 2.514496 5.693995 6.697001 6.943613 5.983218 4.926196 3.863199 4.458717 1.542317 4.648171 0.000000 3.490608 3.238147 5.712555 6.602959 1.481313 2.423879 2.450789 5.586141 3.225391 5.179087 6.183092 6.760283 6.084668 5.176538 4.480412 3.734855 2.590804 5.603176 1.549537 0.000000 4.665742 4.402532 7.033786 7.988614 2.402874 1.380385 1.256742 7.043578 4.651514 6.497730 7.428252 8.152756 7.582387 6.656535 5.975010 4.993839 3.928367 7.017647 2.551208 1.524731 0.000000 2.469245 3.318059 6.695860 6.269519 5.015362 7.892154 7.415233 2.204179 4.883234 1.111486 2.246965 2.750893 2.765944 3.399939 4.381726 2.164310 5.603216 5.745284 6.335179 5.736827 7.000564 0.000000 4.358945 3.824563 7.883841 7.924580 6.673637 8.716330 8.728834 3.074187 6.556340 2.272667 1.099255 2.286284 4.256609 5.336202 5.940237 3.359708 6.848217 7.238820 7.632251 6.980519 8.137258 2.519963 0.000000 4.054303 2.636150 6.811117 7.341186 5.885215 7.386377 7.791247 2.709234 5.615097 2.208743 1.100823 2.234190 4.173299 5.011902 5.134176 2.725339 5.575660 6.437194 6.369286 5.840817 7.005990 3.106666 1.809126 0.000000 5.055952 4.881248 6.678163 6.369488 7.319881 9.684971 9.741266 2.198340 6.116132 2.738895 2.235827 1.113748 2.774030 4.268740 5.011705 4.211954 6.693311 5.930132 7.861488 7.662997 9.062553 2.928449 2.513110 3.120397 0.000000 5.300113 4.387416 5.869274 6.180552 7.150215 8.921283 9.396540 2.206300 5.702762 3.082211 2.298416 1.103384 3.202780 4.475963 4.636606 4.167057 5.923142 5.484957 7.168185 7.138792 8.529546 3.817430 3.024334 2.538044 1.810138 0.000000 4.838026 5.091735 4.215415 3.511804 6.463681 9.011755 9.034698 2.089426 4.240512 3.480532 4.055277 2.801480 1.108235 2.190361 2.821774 4.397081 5.127082 3.269714 6.507675 6.808573 8.329170 3.757665 4.837817 4.662709 2.896169 3.073791 0.000000 4.050854 4.953366 5.516178 4.465151 6.104615 9.127444 8.743805 2.159740 4.621080 2.841396 3.733319 2.928884 1.118721 2.184857 3.524753 3.916205 5.705049 4.345519 6.831955 6.791825 8.244015 2.574976 4.246110 4.617396 2.710537 3.725629 1.790660 0.000000 2.452497 3.867954 4.554438 3.794970 3.809852 7.044985 6.460553 2.754430 2.556019 2.948533 4.418871 4.206643 2.165426 1.105035 2.183483 2.913465 3.817048 3.392172 4.662920 4.630137 6.041312 2.926195 5.157766 4.935167 4.571846 4.933160 3.089004 2.501704 0.000000 4.231768 5.373501 3.938296 2.409608 5.286085 8.322100 7.864775 3.439401 3.113946 4.224304 5.465926 4.749092 2.176362 1.104754 2.190920 4.520798 4.497021 2.547912 5.593296 5.964592 7.398492 4.196335 6.229531 6.050854 4.914595 5.284259 2.527147 2.476892 1.782152 0.000000 3.945618 3.608083 2.581196 3.247254 4.645840 6.590820 6.954895 2.472934 2.135492 3.492828 4.280876 3.683731 2.526254 2.167577 1.113702 3.440016 2.561804 2.158092 4.029367 4.570555 6.077054 4.236390 5.342501 4.334511 4.464506 3.763948 2.651392 3.622863 2.790927 3.005589 0.000000 2.762103 3.630619 3.924635 3.992455 2.363844 5.233926 4.805308 4.008107 1.025007 4.112306 5.472723 5.483156 3.848733 2.552179 2.109200 3.275160 2.111330 3.232299 2.632142 2.889715 4.279750 4.453112 6.353393 5.587148 6.154260 5.976128 4.538063 4.513149 2.133429 3.141300 2.786836 0.000000 3.878316 2.859885 3.530671 4.915484 3.474144 4.384631 5.183124 3.974244 2.154673 4.282317 5.010001 5.060949 4.513478 3.898106 2.708615 3.396755 1.118074 3.701708 2.177069 2.747539 4.113061 5.157813 6.046998 4.628662 6.052458 5.118159 4.884937 5.509274 3.950176 4.786066 2.306468 2.676504 0.000000 5.134817 4.590823 2.519851 4.229666 4.216243 4.876031 5.673582 5.152905 2.107316 5.727013 6.568234 6.342485 5.260056 4.320697 2.839882 4.946240 1.105954 3.095560 2.163799 3.509625 4.674583 6.488803 7.631870 6.288242 7.240315 6.319467 5.427326 6.278561 4.568396 4.885939 2.862526 2.966794 1.782627 0.000000 4.765903 4.895307 4.682414 5.586223 2.697895 3.485622 3.516240 6.323184 2.694469 6.358160 7.501062 7.676075 6.392250 5.140487 4.153869 5.159383 2.185596 4.731040 1.106742 2.184416 2.867104 6.870459 8.419555 7.279855 8.519813 7.958910 6.918807 7.173931 4.844860 5.620166 4.576591 2.711476 3.097053 2.584867 0.000000 5.246360 4.535727 4.893571 6.380590 3.426304 2.578641 3.773719 6.407306 3.431083 6.449925 7.283494 7.548264 6.814758 5.854586 4.655941 5.210285 2.159263 5.301745 1.105846 2.152384 2.670814 7.188173 8.233599 6.812366 8.531367 7.645698 7.251368 7.727179 5.677939 6.542737 4.656276 3.697253 2.552012 2.378938 1.789225 0.000000 1.037526 2.473240 6.082906 6.178285 1.558956 4.810310 3.967315 4.124719 3.261842 3.320484 4.637534 5.319889 4.531508 3.832634 3.970912 2.015564 3.642971 5.406283 3.562526 2.587187 3.685910 3.501308 5.246404 4.709135 5.984884 6.039758 5.516489 4.904106 2.923446 4.645282 4.179272 2.432984 3.600384 4.740191 3.950658 4.491646 0.000000 3.230180 2.325519 5.800053 6.801389 2.084781 2.710006 3.170219 5.031375 3.478698 4.545818 5.354019 6.044554 5.772440 5.127026 4.463879 3.096403 2.739404 5.718721 2.191027 1.108352 2.171509 5.229593 6.142186 4.894695 7.002096 6.378742 6.487344 6.504459 4.631415 6.052843 4.299838 3.237212 2.427936 3.691531 3.095566 2.586240 2.532038 0.000000 7.037106 6.897625 0.996373 2.376411 6.840803 8.140262 8.693303 5.792413 3.783582 6.967825 7.724395 6.831298 5.239735 4.493171 3.290994 6.846599 4.024253 1.967209 5.287935 6.569385 7.831563 7.566036 8.777355 7.746094 7.412962 6.632307 4.814374 6.172267 5.325267 4.458626 3.527687 4.739739 4.482916 3.279203 5.322455 5.604097 6.992003 6.726905 0.000000 3.276160 4.203023 6.821203 7.094013 0.998900 3.662011 2.046428 6.224017 3.967214 5.564700 6.825327 7.488074 6.472716 5.423302 5.214105 4.180471 4.029374 6.356869 3.094185 2.028134 2.287298 5.742652 7.444625 6.743509 8.200766 8.108392 7.370581 6.901849 4.572117 6.018062 5.615130 3.167133 4.397455 4.985248 3.036283 3.900425 2.262059 2.779285 7.617361 0.000000 6.496855 5.804296 8.301120 9.571788 4.365205 0.995543 2.430405 8.648356 6.309822 8.123083 8.840225 9.625371 9.312587 8.455079 7.609475 6.628867 5.300164 8.536626 3.903914 3.296132 1.965110 8.723740 9.530869 8.239545 10.607867 9.869333 9.983427 10.043195 7.922034 9.222779 7.578795 6.105023 5.378972 5.796818 4.227027 3.447760 5.564534 3.624659 9.040297 4.176559 0.000000 C12H20N2O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.13759999999985 AuxInfo=1/0/N:19,14,11,17,13,12,15,10,20,18,16,21,9,8,5,3,4,1,2,6,7/CRV:10.3,11.3,12.3,17.1,19.1,21.1/rA:41OO1OO1OOO1NNCCCCCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s8s11;s8;s13;s9s14;s1s2s10;s9;s3s4s15;s17;s5s19;s6s7s20;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s9;s17;s17;s19;s19;s1;s20;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3625151 0.2071769 0.1513628 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= 13861 NPrTT= 70626 LenC2= 12177 LenP2D= 38496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.64D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 238 238 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1103.51041642104 -1103.65891315578 -0.148496734741 -1103.76598032648 -0.107067170699 -1102.81952660031 0.946453726167 -1103.91146417638 -1.091937576066 -1103.98077761739 -0.069313441013 -1103.99507660732 -0.014298989933 -1103.99554943725 -0.000472829932 -1103.99557696403 -0.000027526780 -1103.99560109107 -0.000024127041 -1103.99557573761 0.000025353463 -1103.99557655012 -0.000000812505 -1103.99557611137 0.000000438744 -1103.99557714836 -0.000001036992 -1103.99557718304 -0.000000034679 -1103.99557718342 -0.000000000372 -1103.99557718347 -0.000000000050 -1103.99557718351 -0.000000000046 -1103.99557718 18 1.099057434756e+03 -6.283634057741e+03 2.232136934391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.11D+02 5.53D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.41D+02 3.23D+00. 123 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.69D-01 7.84D-02. 123 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.66D-04 7.37D-04. 80 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.84D-08 8.08D-06. 9 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.48D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 7.87D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 583 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.952 -1.758 156.282 -4.504 -1.190 145.157 283.370 -11.915 227.814 -14.694 -2.661 310.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5453.800S 2017-10-24T05:45:06.000+02:00 -18.84872 -18.80958 -18.80654 -18.80200 -18.78361 -18.75848 -18.75573 -13.99485 -13.97696 -10.07219 -10.02468 -10.02377 -9.99260 -9.93986 -9.93283 -9.92392 -9.92153 -9.91799 -9.91749 -9.90125 -9.88980 -1.05805 -1.00674 -0.99967 -0.98590 -0.96278 -0.92620 -0.91658 -0.86182 -0.82211 -0.74097 -0.72006 -0.68001 -0.65163 -0.64086 -0.61396 -0.59015 -0.56333 -0.56038 -0.54402 -0.52081 -0.51191 -0.48643 -0.47103 -0.46296 -0.45175 -0.44847 -0.43743 -0.43521 -0.42855 -0.41437 -0.41069 -0.40546 -0.40054 -0.39481 -0.37973 -0.37697 -0.37224 -0.36747 -0.35937 -0.35243 -0.34412 -0.34143 -0.33241 -0.32298 -0.32110 -0.31485 -0.31233 -0.31108 -0.29763 -0.29382 -0.28734 -0.28449 -0.27451 -0.26781 -0.26497 -0.26074 -0.22919 -0.22384 -0.17439 -0.16286 -0.08574 -0.05342 -0.04360 0.00477 0.02125 0.04454 0.06573 0.07291 0.08900 0.09210 0.09409 0.10161 0.10272 0.10692 0.11200 0.12107 0.12617 0.12891 0.13546 0.14148 0.14318 0.15265 0.15953 0.16491 0.16894 0.17282 0.18104 0.18611 0.18928 0.19290 0.19793 0.20598 0.21234 0.21614 0.22562 0.23081 0.24138 0.24397 0.24839 0.24963 0.25686 0.25943 0.26806 0.27030 0.28179 0.29109 0.29854 0.30590 0.30943 0.31434 0.33053 0.33314 0.35129 0.35704 0.36185 0.36962 0.37240 0.37930 0.38552 0.38728 0.40049 0.41546 0.41636 0.43118 0.43197 0.43560 0.44809 0.45447 0.46223 0.46838 0.48344 0.49458 0.49741 0.50364 0.52015 0.53263 0.53290 0.56252 0.57355 0.57949 0.58322 0.60070 0.60802 0.61758 0.63438 0.64872 0.65675 0.68768 0.70024 0.70716 0.72973 0.73462 0.74065 0.76289 0.77166 0.77818 0.79812 0.80334 0.80759 0.81645 0.82717 0.83531 0.83762 0.85249 0.86884 0.87923 0.88228 0.90111 0.92656 0.92807 0.93377 0.95172 0.97068 0.97181 0.99191 1.00951 1.01953 1.03507 1.05055 1.08980 1.09671 1.10475 1.11666 1.13246 1.13628 1.15590 1.16968 1.18050 1.19634 1.20830 1.21998 1.24306 1.28179 1.29809 1.31930 1.35561 1.37543 1.42431 1.44273 1.51905 1.56676 1.59876 1.60661 1.64345 1.66475 1.72957 1.74758 1.77605 22.34709 22.38397 22.41199 22.52086 22.54178 22.56140 22.59165 22.59863 22.63330 22.65097 22.67362 22.68987 31.53395 31.54747 41.41845 41.45894 41.46311 41.49443 41.53034 41.54258 41.57457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.448888 -0.273191 -0.421388 -0.239171 -0.565361 -0.391503 -0.252880 -0.116093 -0.387946 -0.147737 -0.510720 -0.368491 -0.406017 -0.539192 -0.040070 0.202059 -0.337397 0.175070 -0.418443 -0.091409 0.152975 0.236076 0.239644 0.254701 0.190684 0.229552 0.224465 0.195945 0.239301 0.260876 0.260152 0.290980 0.203696 0.239988 0.229225 0.230512 0.426827 0.308747 0.371226 0.395806 0.397387 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O N N C C C C C C C C C C C C -0.022061 -0.273191 -0.050161 -0.239171 -0.169555 0.005884 -0.252880 -0.116093 -0.096966 0.088339 -0.016375 0.051745 0.014394 -0.039015 0.220082 0.202059 0.106287 0.175070 0.041295 0.217339 0.152975 0.00000 9.40965217e-01 -3.58327409e-01 -6.27697470e-01 1.95952259e+02 -1.75817480e+00 1.56281782e+02 -4.50449888e+00 -1.19008112e+00 1.45157197e+02 -10.2821 -0.0004 -0.0004 0.0002 2.1120 5.9038 25.1369 33.7438 49.1725 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9826 33.6998 49.1647 50.0064 58.2483 71.7356 76.1444 99.2454 107.5178 125.0606 141.3427 149.7462 169.0895 188.9971 193.4376 236.5845 246.8587 277.3055 294.8936 315.7449 323.3945 336.3399 366.9726 372.9359 412.4942 449.9144 456.2802 483.6593 506.4423 512.6705 554.5828 566.7402 575.3745 612.0653 616.9551 619.2055 629.5152 685.0226 692.3361 709.4073 766.8152 797.7823 819.0569 828.1170 857.3940 908.6419 908.8827 932.8904 943.5383 954.7257 960.7674 996.5206 999.1952 1018.3284 1039.4722 1048.9905 1054.2821 1076.8306 1081.5083 1090.4660 1106.5969 1116.6214 1134.5403 1155.0537 1165.3305 1180.4753 1181.4393 1203.0713 1209.2461 1221.7435 1228.5234 1243.6428 1254.2953 1261.3797 1268.4172 1287.1142 1292.6846 1313.9868 1325.1587 1343.2352 1344.6695 1350.8230 1363.3496 1366.7951 1383.5374 1400.4530 1438.3908 1450.1189 1457.7726 1461.3338 1465.9917 1470.3711 1488.3225 1499.0885 1627.1174 1630.8422 1658.8371 2773.7465 2870.2651 2882.5455 2919.8703 2926.5784 2954.9111 2993.6318 3001.7335 3004.9105 3016.8766 3019.7011 3045.5382 3056.0565 3068.8352 3071.6384 3133.8913 3426.8586 3498.1890 3500.9631 3519.3448 6.5218 6.5236 8.1027 5.4955 7.4055 4.7643 7.7368 5.5442 5.6569 6.0785 3.5251 5.7518 3.8433 4.7848 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