Gaussian 09 GINC-KIMIK2104 CBGUSER 000124819 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.1488999999998 0 1 AuxInfo=1/0/N:17,18,19,20,13,15,12,16,21,9,11,10,14,7,8,4,2,1,3,5,6/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,19.1,20.1,21.1/rA:35OOO1OO1O1NNCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s1s9;s2;s11;s9s12;s3s10s11;s4s12;s7;s16;s16;s17;s18;s8s19s20;s9;s10;s11;s13;s7;s15;s15;s1;s2;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30269.inp" -scrdir="/scratch/" chk=000124819.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000124819 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 5 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 20 10 29 11 30 14 15 35 8 8 9 16 26 21 10 13 22 14 23 12 14 24 13 15 25 27 28 17 18 19 31 20 32 21 33 21 34 1.4129 0.9719 1.4177 0.9728 1.2299 1.4141 0.9725 1.2549 1.2549 1.4502 1.3814 1.0143 1.4199 1.5315 1.5027 1.0967 1.5192 1.0965 1.5093 1.5259 1.095 1.3467 1.5037 1.0871 1.0958 1.0948 1.4096 1.4095 1.3949 1.088 1.395 1.0852 1.3949 1.0871 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 15 9 9 16 5 5 6 7 7 7 10 10 13 1 1 1 9 9 14 2 2 2 12 12 14 11 11 13 9 9 12 3 3 10 4 4 4 12 12 27 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 8 8 19 1 2 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 30 35 16 26 26 6 21 21 10 13 22 13 22 22 9 14 23 14 23 23 12 14 24 14 24 24 13 15 15 12 25 25 10 11 11 12 27 28 27 28 28 17 18 18 19 31 31 20 32 32 21 33 33 21 34 34 19 20 20 108.2152 108.2389 107.9319 123.4416 118.6968 117.4401 122.0172 118.9914 118.9914 111.119 107.4751 110.4299 112.2127 105.3632 110.2738 110.5683 111.7715 107.4516 109.2931 110.6561 107.035 109.8508 108.0781 108.633 112.0751 110.2086 107.899 122.775 116.3497 120.8644 123.9908 117.5806 118.408 122.1652 122.2592 115.5174 109.599 108.4037 108.9956 111.6401 111.1463 106.9611 121.0222 121.0246 117.9532 121.0243 119.9449 119.0308 121.0258 122.6091 116.3609 119.9974 117.9766 122.0259 119.9952 118.0222 121.9825 120.0071 119.9888 120.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 30 30 30 35 35 35 16 16 16 26 26 26 9 9 26 26 5 5 6 6 7 7 7 13 13 13 22 22 22 7 7 10 10 22 22 1 1 9 9 23 23 2 2 14 14 24 24 2 2 12 12 24 24 11 11 15 15 11 11 11 13 13 13 7 7 18 18 7 7 17 17 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 34 1 1 1 2 2 2 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 11 11 11 15 15 15 9 9 9 9 9 9 16 16 16 16 21 21 21 21 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 14 23 12 14 24 12 27 28 10 13 22 10 13 22 17 18 17 18 19 20 19 20 1 14 23 1 14 23 1 14 23 12 25 12 25 12 25 3 11 3 11 3 11 13 15 13 15 13 15 3 10 3 10 3 10 9 25 9 25 4 27 28 4 27 28 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 8 20 8 20 8 19 8 19 -55.674 66.3229 -176.5326 54.4945 -68.064 175.1122 -62.0927 59.9821 176.0663 -158.9269 77.9477 -42.3786 28.7236 -94.4018 145.2719 179.9164 -0.0703 -7.6446 172.3687 -0.0055 -179.9617 179.9814 0.0252 49.4856 -73.9562 168.4188 169.8464 46.4046 -71.2204 -70.1305 166.4277 48.8028 102.6942 -78.9867 -19.7568 158.5623 -136.8808 41.4383 2.816 -179.9013 125.5426 -57.1747 -114.5793 62.7034 -126.9781 54.2162 -6.8172 174.377 113.361 -65.4447 -24.8028 157.9173 -145.9908 36.7294 92.4952 -84.7847 -1.0681 -179.3742 177.6852 -0.621 -90.8472 149.0336 29.6957 90.3226 -29.7966 -149.1345 -179.9806 0.0007 0.0066 179.9878 179.9776 0.7421 -0.0095 -179.245 0.0037 179.9996 -179.9777 0.0181 0.0022 -179.8486 179.2835 -0.5674 -179.9674 -0.0112 0.0369 179.9931 179.9645 0.0083 -0.1907 179.8531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 210 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= 11935 NPrTT= 61908 LenC2= 10161 LenP2D= 32830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00347 0.00507 0.00699 0.00847 0.01146 0.01247 0.01336 0.01430 0.01536 0.01688 0.01790 0.01934 0.02004 0.02045 0.02084 0.02097 0.02157 0.02157 0.02163 0.02180 0.02570 0.03011 0.04193 0.04854 0.05140 0.05707 0.06404 0.06795 0.06904 0.07161 0.07660 0.07864 0.08703 0.10361 0.11747 0.12134 0.13879 0.14640 0.15139 0.15534 0.15901 0.15995 0.16003 0.16098 0.16346 0.16889 0.17852 0.18482 0.18982 0.20548 0.22065 0.22608 0.22864 0.22959 0.23259 0.23901 0.24400 0.24999 0.25261 0.25384 0.26685 0.27898 0.28857 0.29814 0.31083 0.31649 0.32033 0.33699 0.34054 0.34194 0.34293 0.34684 0.35045 0.35136 0.35155 0.35161 0.35663 0.38985 0.40380 0.41216 0.41495 0.41955 0.42472 0.44207 0.45012 0.45198 0.45475 0.46427 0.46661 0.46804 0.51527 0.52441 0.52818 0.53755 0.55917 0.75793 0.81450 0.91004 RFO step: Lambda=-4.70426554D-07. 1 2 3 0.00166844 0.00000247 0.00000000 0.00000308 0.00000210 0.00000210 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 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 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 2.72132 1.88578 2.73503 1.89399 2.37067 2.82805 1.87227 2.45099 2.44987 2.77491 2.63834 1.93068 2.77073 2.98857 2.87743 2.08937 2.89438 2.09220 2.91315 2.90027 2.10662 2.57582 2.86467 2.07561 2.08953 2.08184 2.70383 2.69967 2.64485 2.07266 2.64929 2.06364 2.67598 2.06561 2.67425 2.06599 1.87872 1.91300 1.90769 2.20466 2.03152 2.04424 2.15676 2.06239 2.06403 1.96999 1.90069 1.87990 1.92608 1.87344 1.91256 1.94841 1.96026 1.88708 1.86681 1.87697 1.92282 1.98782 1.98766 1.85107 1.90144 1.87710 1.84967 2.14726 2.00686 2.12871 2.16723 2.02742 2.08767 2.10377 2.19769 1.97948 1.91044 1.92789 1.80731 1.94820 1.95455 1.91068 2.07103 2.13712 2.07501 2.10960 2.08587 2.08769 2.09899 2.09685 2.08531 2.08089 2.12179 2.08044 2.09083 2.11486 2.07727 2.08428 2.08825 2.11061 -1.78924 0.30748 2.43274 0.24006 -1.95501 2.30095 -1.31748 0.83444 2.87866 -1.66652 2.47127 0.39843 1.55768 -0.58771 -2.66055 -2.92298 0.21161 0.13547 -3.01313 -0.00323 3.12875 3.13514 -0.01606 0.87367 -1.27711 2.94093 3.00485 0.85408 -1.21107 -1.19505 2.93736 0.87221 1.80891 -1.28773 -0.36260 2.82395 -2.42201 0.76454 -0.23458 2.97484 1.90884 -1.16493 -2.33933 0.87009 -2.53175 0.58180 -0.29187 2.82169 1.70555 -1.46408 0.02492 3.09437 -2.21505 0.85440 2.05296 -1.16077 0.07183 -3.11618 -3.03980 0.05538 -1.18857 2.95474 0.80541 1.92531 -0.21456 -2.36389 3.11757 -0.01658 -0.01727 3.13177 -3.10589 0.10450 0.02868 -3.04412 -0.00787 -3.13782 3.12627 -0.00368 -0.01484 -3.13350 3.05841 -0.06025 -3.12905 0.02228 0.00118 -3.13068 3.14040 -0.01095 -0.02363 3.10821 0.00000 -0.00006 -0.00022 -0.00005 -0.00003 0.00004 0.00000 0.00004 0.00002 0.00017 0.00003 -0.00004 0.00007 -0.00010 -0.00001 0.00002 -0.00013 0.00004 0.00005 0.00008 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00003 -0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00003 0.00008 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00007 -0.00004 -0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00004 -0.00006 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00011 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-0.00344 -0.00414 0.00534 0.00465 0.00508 -0.00108 -0.00122 -0.00115 -0.00088 -0.00099 -0.00143 -0.00027 -0.00037 -0.00081 -0.00005 0.00041 -0.00068 -0.00021 0.00000 -0.00007 -0.00024 -0.00031 -0.00025 -0.00111 -0.00046 -0.00035 -0.00121 -0.00056 0.00026 -0.00060 0.00006 0.00093 0.00176 0.00101 0.00184 0.00089 0.00172 0.00123 0.00023 0.00188 0.00088 0.00139 0.00039 -0.00229 -0.00283 -0.00143 -0.00197 -0.00175 -0.00229 -0.00030 0.00079 -0.00073 0.00036 -0.00074 0.00036 0.00066 -0.00021 0.00124 0.00037 -0.00088 -0.00079 -0.00080 -0.00142 -0.00133 -0.00134 0.00015 0.00012 -0.00029 -0.00033 -0.00033 -0.00010 0.00014 0.00037 0.00015 0.00014 0.00018 0.00017 0.00015 -0.00021 -0.00008 -0.00045 0.00008 0.00015 0.00009 0.00017 -0.00023 -0.00031 0.00013 0.00005 2.72123 1.88564 2.73454 1.89389 2.37068 2.82822 1.87233 2.45112 2.44997 2.77553 2.63847 1.93060 2.77103 2.98821 2.87740 2.08931 2.89372 2.09242 2.91336 2.90061 2.10665 2.57584 2.86456 2.07566 2.08953 2.08182 2.70375 2.69982 2.64492 2.07264 2.64929 2.06363 2.67591 2.06562 2.67424 2.06598 1.87873 1.91280 1.90784 2.20454 2.03148 2.04435 2.15684 2.06235 2.06398 1.96989 1.90054 1.87968 1.92629 1.87316 1.91310 1.94827 1.96047 1.88726 1.86782 1.87642 1.92205 1.98765 1.98825 1.85067 1.90167 1.87719 1.84926 2.14704 2.00680 2.12897 2.16728 2.02718 2.08783 2.10431 2.19763 1.97907 1.91035 1.92791 1.80739 1.94811 1.95462 1.91070 2.07101 2.13698 2.07518 2.10953 2.08596 2.08767 2.09887 2.09671 2.08556 2.08078 2.12198 2.08037 2.09073 2.11498 2.07726 2.08411 2.08819 2.11084 -1.79402 0.30405 2.42859 0.24540 -1.95036 2.30603 -1.31855 0.83322 2.87751 -1.66740 2.47028 0.39700 1.55742 -0.58808 -2.66137 -2.92303 0.21202 0.13479 -3.01334 -0.00324 3.12867 3.13490 -0.01638 0.87341 -1.27822 2.94047 3.00450 0.85287 -1.21163 -1.19479 2.93676 0.87226 1.80983 -1.28597 -0.36160 2.82579 -2.42112 0.76626 -0.23334 2.97506 1.91073 -1.16405 -2.33793 0.87048 -2.53404 0.57898 -0.29330 2.81971 1.70380 -1.46637 0.02461 3.09516 -2.21578 0.85477 2.05222 -1.16041 0.07249 -3.11639 -3.03856 0.05575 -1.18945 2.95396 0.80461 1.92389 -0.21589 -2.36523 3.11773 -0.01646 -0.01756 3.13144 -3.10622 0.10440 0.02882 -3.04375 -0.00772 -3.13768 3.12645 -0.00351 -0.01469 -3.13371 3.05832 -0.06070 -3.12897 0.02244 0.00127 -3.13051 3.14017 -0.01125 -0.02350 3.10826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000033 0.008056 0.001668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.939213e-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 1 1 2 2 3 4 4 5 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 20 10 29 11 30 14 15 35 8 8 9 16 26 21 10 13 22 14 23 12 14 24 13 15 25 27 28 17 18 19 31 20 32 21 33 21 34 1.4401 0.9979 1.4473 1.0023 1.2545 1.4965 0.9908 1.297 1.2964 1.4684 1.3961 1.0217 1.4662 1.5815 1.5227 1.1056 1.5316 1.1071 1.5416 1.5348 1.1148 1.3631 1.5159 1.0984 1.1057 1.1017 1.4308 1.4286 1.3996 1.0968 1.4019 1.092 1.4161 1.0931 1.4152 1.0933 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 10 11 15 9 9 16 5 5 6 7 7 7 10 10 13 1 1 1 9 9 14 2 2 2 12 12 14 11 11 13 9 9 12 3 3 10 4 4 4 12 12 27 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 8 8 19 1 2 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 30 35 16 26 26 6 21 21 10 13 22 13 22 22 9 14 23 14 23 23 12 14 24 14 24 24 13 15 15 12 25 25 10 11 11 12 27 28 27 28 28 17 18 18 19 31 31 20 32 32 21 33 33 21 34 34 19 20 20 107.643 109.6068 109.3028 126.3176 116.3977 117.1261 123.5731 118.1662 118.2604 112.8719 108.9015 107.7105 110.3561 107.3403 109.5816 111.6358 112.3143 108.1219 106.9603 107.5423 110.1695 113.8935 113.8847 106.0584 108.9444 107.5497 105.9783 123.0288 114.9846 121.9664 124.1733 116.1624 119.6148 120.5374 125.9184 113.4156 109.4599 110.4597 103.5514 111.6234 111.9874 109.4738 118.6615 122.4477 118.8896 120.8711 119.5114 119.6161 120.2634 120.1409 119.4793 119.2262 121.5698 119.2007 119.7955 121.1728 119.0189 119.4204 119.6479 120.9293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 29 29 29 30 30 30 35 35 35 16 16 16 26 26 26 9 9 26 26 5 5 6 6 7 7 7 13 13 13 22 22 22 7 7 10 10 22 22 1 1 9 9 23 23 2 2 14 14 24 24 2 2 12 12 24 24 11 11 15 15 11 11 11 13 13 13 7 7 18 18 7 7 17 17 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 1 1 1 2 2 2 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 11 11 11 15 15 15 9 9 9 9 9 9 16 16 16 16 21 21 21 21 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 14 23 12 14 24 12 27 28 10 13 22 10 13 22 17 18 17 18 19 20 19 20 1 14 23 1 14 23 1 14 23 12 25 12 25 12 25 3 11 3 11 3 11 13 15 13 15 13 15 3 10 3 10 3 10 9 25 9 25 4 27 28 4 27 28 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 8 20 8 20 8 19 8 -102.5158 17.6176 139.3856 13.7544 -112.014 131.8346 -75.486 47.8102 164.9353 -95.4847 141.5934 22.8282 89.2488 -33.6732 -152.4384 -167.4742 12.1243 7.7619 -172.6397 -0.1853 179.2641 179.6303 -0.9204 50.0574 -73.1729 168.5027 172.1655 48.9351 -69.3892 -68.4714 168.2982 49.9738 103.6427 -73.7815 -20.7757 161.8001 -138.7708 43.805 -13.4403 170.4456 109.3687 -66.7454 -134.0335 49.8524 -145.0585 33.3349 -16.7227 161.6707 97.7209 -83.8857 1.4277 177.2944 -126.9131 48.9536 117.6259 -66.5073 4.1156 -178.5438 -174.1678 3.1728 -68.1002 169.2943 46.1468 110.312 -12.2934 -135.4409 178.6237 -0.9497 -0.9892 179.4373 -177.9545 5.9873 1.643 -174.4151 -0.451 -179.7838 179.122 -0.2108 -0.8504 -179.5365 175.2338 -3.4523 -179.2812 1.2766 0.0676 -179.3746 179.9319 -0.6272 -1.3537 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.1488999999998 AuxInfo=1/0/N:17,18,19,20,13,15,12,16,21,9,11,10,14,7,8,4,2,1,3,5,6/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,19.1,20.1,21.1/rA:35OOO1OO1O1NNCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s1s9;s2;s11;s9s12;s3s10s11;s4s12;s7;s16;s16;s17;s18;s8s19s20;s9;s10;s11;s13;s7;s15;s15;s1;s2;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.783897 0.000000 2.712215 2.688852 0.000000 6.439052 3.059718 5.298782 0.000000 8.677003 10.084268 9.798700 9.053245 0.000000 8.621911 10.103116 9.993388 8.728494 2.195335 0.000000 2.785541 4.447289 3.683577 4.884461 6.324363 6.324159 0.000000 7.984929 9.453085 9.230182 8.317388 1.254924 1.254912 5.620043 0.000000 2.421185 4.086428 3.479259 4.565061 7.396746 7.028201 1.450187 6.532255 0.000000 1.412919 3.739852 2.410424 5.168310 8.700504 8.460978 2.459440 7.908016 1.531464 0.000000 3.811207 1.417699 2.417578 3.266319 9.726391 9.522498 3.745787 8.969910 3.003964 2.575616 0.000000 4.243309 2.396039 3.606965 2.384831 8.798942 8.383432 3.328733 7.950949 2.516774 2.882976 1.509289 0.000000 3.747950 3.503325 3.965149 3.201766 7.710926 7.194281 2.381148 6.799024 1.502682 2.518617 2.508380 1.346654 0.000000 2.428301 2.383482 1.229922 4.511193 9.335203 9.289769 3.057227 8.640686 2.488133 1.519208 1.525942 2.517450 2.829860 0.000000 5.742155 2.925433 4.883533 1.414104 9.397996 8.858701 4.618155 8.534313 3.896521 4.366371 2.560039 1.503720 2.480389 3.895058 0.000000 3.958434 5.570054 5.031823 5.398266 4.969706 4.969528 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223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85947 0.94577 0.89784 1.24857 1.05365 1.16676 0.42198 0.31490 0.33997 1.13229 0.85948 0.94779 0.89520 1.14341 1.33374 0.98811 0.35182 0.50609 0.21886 1.13254 0.85910 0.98279 0.84661 1.06020 1.22398 1.08829 0.33465 0.31850 0.26704 1.13230 0.85952 0.94653 0.89070 1.04706 1.29642 1.12130 0.24334 0.51099 0.35297 1.13266 0.85891 0.98369 0.91935 1.21313 1.09344 1.01850 0.36282 0.37105 0.26140 1.13266 0.85891 0.98353 0.91890 1.29195 1.01979 1.01396 0.40686 0.33004 0.25829 1.15904 0.83117 0.81191 0.73747 0.96850 1.18001 0.99250 0.13047 0.46457 0.15795 1.15952 0.83051 0.89715 0.58154 1.02531 0.98298 0.96465 0.17869 0.26182 0.09110 1.17425 0.81404 0.73009 0.61748 0.87165 0.89696 0.87416 0.08254 0.02282 0.12191 1.17429 0.81395 0.73771 0.58230 0.90091 0.75407 0.95601 0.08149 0.04906 0.21659 1.17428 0.81396 0.74066 0.59538 0.93507 0.88533 0.79778 0.19496 0.03225 0.06979 1.17442 0.81390 0.75668 0.38532 0.89046 0.90988 0.78216 -0.06563 -0.12541 0.20322 1.17437 0.81392 0.74716 0.52619 0.92099 0.90340 0.79058 0.13855 0.07997 0.21524 1.17458 0.81372 0.79134 0.36360 0.75921 0.90392 0.81801 0.16815 0.11691 0.12332 1.17428 0.81417 0.74070 0.67081 0.97576 0.86574 0.79933 0.24822 0.09918 0.07873 1.17438 0.81404 0.77409 0.27158 0.84330 0.80831 0.93710 -0.07395 0.08634 -0.15153 1.17428 0.81411 0.74426 0.54965 0.91534 0.83508 0.90313 0.10665 0.24321 0.12957 1.17426 0.81410 0.74717 0.51513 0.92631 0.82984 0.90460 0.05535 0.22403 0.14262 1.17437 0.81403 0.75718 0.54416 0.93087 0.77505 0.91973 0.11608 0.18463 0.14692 1.17436 0.81397 0.75430 0.57017 0.92232 0.78379 0.91930 0.12891 0.20574 0.13960 1.17423 0.81401 0.76594 0.30131 0.80404 0.88792 0.94806 -0.04626 0.13468 -0.17838 0.51690 0.19469 0.51348 0.19350 0.51447 0.20665 0.51905 0.22649 0.50006 0.19121 0.52131 0.27119 0.51775 0.23930 0.49497 0.16467 0.49429 0.16050 0.51745 0.24465 0.52168 0.22820 0.50996 0.19952 0.51052 0.20058 0.49824 0.15905 3.4693 0.3803 -2.4442 4.2608 -185.9708 -134.7059 -116.5340 9.2802 -15.7934 -8.2007 -40.2339 11.0310 29.2029 9.2802 -15.7934 -8.2007 225.4118 1.1310 5.8053 -61.2398 -28.3571 -81.6447 -10.1235 -4.7058 -1.3673 -14.4866 -10309.3973 -1849.0542 -645.5118 242.0932 -305.5310 -39.6889 -97.7200 2.8616 5.9840 -1806.9221 -1544.8869 -405.2985 -4.8502 -71.4192 1.5325 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 0 280.1488999999998 AuxInfo=1/0/N:17,18,19,20,13,15,12,16,21,9,11,10,14,7,8,4,2,1,3,5,6/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,19.1,20.1,21.1/rA:35OOO1OO1O1NNCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s1s9;s2;s11;s9s12;s3s10s11;s4s12;s7;s16;s16;s17;s18;s8s19s20;s9;s10;s11;s13;s7;s15;s15;s1;s2;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.964882 0.000000 2.741887 2.873339 0.000000 6.448009 2.735966 4.869467 0.000000 7.648047 11.086689 9.014423 11.059184 0.000000 7.005886 11.154010 8.972682 11.394922 2.285309 0.000000 2.914843 4.878690 3.514301 5.068636 6.393199 6.411204 0.000000 6.682980 10.452869 8.336958 10.567684 1.297010 1.296417 5.686466 0.000000 2.500856 4.339680 3.385091 4.735774 7.542859 7.209006 1.468420 6.683844 0.000000 1.440062 3.859074 2.423281 5.157765 8.327848 7.832159 2.542158 7.410643 1.581486 0.000000 3.832211 1.447314 2.487611 3.094866 10.215081 10.073829 3.879656 9.469975 3.060145 2.563147 0.000000 4.297176 2.505705 3.552027 2.459514 9.756026 9.674094 3.403001 9.037063 2.551095 2.898303 1.541573 0.000000 3.820582 3.711801 3.871067 3.456506 8.619725 8.461394 2.433806 7.859560 1.522672 2.548520 2.554413 1.363065 0.000000 2.468731 2.499793 1.254505 4.276912 9.123080 8.923067 3.095820 8.350746 2.502044 1.531642 1.534755 2.503623 2.824817 0.000000 5.811842 2.874566 4.791236 1.496541 10.850232 10.904257 4.659378 10.211605 3.948450 4.408160 2.578476 1.515916 2.518696 3.868477 0.000000 3.333793 6.222893 4.496021 6.401456 5.035560 5.035908 1.396149 4.291368 2.556152 3.488568 5.222757 4.774604 3.695483 4.265811 6.006844 0.000000 4.562941 6.989570 5.286355 6.918496 4.174449 4.801210 2.431600 3.767354 3.819847 4.762651 6.194053 5.708588 4.712889 5.276582 6.779753 1.430804 0.000000 3.239837 7.089115 5.182970 7.480373 4.808881 4.183045 2.475964 3.775368 3.042880 3.730653 5.926502 5.552878 4.395039 4.873949 6.873129 1.428603 2.462349 0.000000 5.454728 8.357155 6.479587 8.302689 2.775495 3.653260 3.718993 2.488934 5.005174 5.884682 7.531140 7.057630 5.994644 6.529746 8.138630 2.461931 1.399593 2.839649 0.000000 4.411131 8.442745 6.400353 8.774846 3.654072 2.781526 3.744938 2.491028 4.437348 5.086522 7.313694 6.930340 5.744041 6.211515 8.213861 2.454606 2.826934 1.401942 2.463310 0.000000 5.388187 9.000038 6.962989 9.131963 2.372196 2.372859 4.220458 1.466209 5.244655 6.013126 8.012925 7.577759 6.419392 6.925435 8.766828 2.825187 2.428887 2.437168 1.416069 1.415154 0.000000 2.798591 5.321141 4.344552 5.595707 7.322739 6.722050 2.089619 6.352249 1.105646 2.183085 3.963037 3.345660 2.160892 3.442027 4.635514 2.667646 4.027973 2.675929 5.010092 3.998451 4.986843 0.000000 2.071560 4.129452 3.211716 5.467270 9.116167 8.411396 3.453108 8.117696 2.186860 1.107144 2.746476 3.078363 2.840548 2.177401 4.482864 4.350939 5.700661 4.366607 6.769988 5.692361 6.760252 2.415361 0.000000 4.061907 2.056707 3.135967 3.796329 10.928245 10.584864 4.636951 10.092964 3.558856 2.815498 1.114774 2.157670 3.103220 2.130757 3.007818 5.921095 7.023734 6.419403 8.314398 7.811580 8.653919 4.254054 2.554951 0.000000 4.706586 4.585147 4.920402 3.690248 8.571616 8.465801 2.881030 7.853889 2.236013 3.533581 3.548340 2.131672 1.098364 3.916541 2.729259 3.937528 4.820361 4.625554 6.028664 5.867524 6.465000 2.495456 3.748944 4.045100 0.000000 3.567098 4.472199 3.369671 4.460310 6.737756 7.058953 1.021671 6.198848 2.129339 3.060040 3.732611 3.252974 2.560293 3.115755 4.337488 2.072145 2.575716 3.370968 3.970490 4.525110 4.756041 2.959537 4.024465 4.663522 2.994122 0.000000 6.336069 3.969117 5.654383 2.149213 10.776552 10.831196 4.861792 10.151149 4.180947 4.945897 3.529845 2.180827 2.658407 4.677253 1.105729 6.107068 6.837540 6.936712 8.139081 8.217966 8.745119 4.676833 4.979926 3.898561 2.405246 4.603047 0.000000 6.285388 2.884865 5.190081 2.055708 11.836852 11.785995 5.552279 11.148511 4.675214 4.861825 2.769839 2.182245 3.329669 4.248491 1.101665 6.915685 7.771616 7.686802 9.130661 9.056491 9.697617 5.309691 4.736634 2.836708 3.618135 5.293792 1.802360 0.000000 0.997912 4.815226 2.188509 6.457399 7.605910 7.184815 3.063560 6.752805 3.013278 1.985121 3.914194 4.560892 4.238214 2.396827 6.041866 3.467848 4.475386 3.616519 5.380849 4.696070 5.472699 3.538561 2.808163 4.298604 5.172540 3.492383 6.663344 6.540323 0.000000 5.535114 1.002259 3.456036 1.867339 11.049451 11.280071 4.906011 10.498144 4.527884 4.380232 2.018109 2.468087 3.677646 3.104556 2.440675 6.265222 6.890837 7.270801 8.283236 8.603177 9.045079 5.531738 4.740593 2.786528 4.382189 4.343932 3.490710 2.627022 5.378029 0.000000 5.063063 6.664174 5.213506 6.388011 4.831349 5.772220 2.654614 4.649471 4.108569 5.071133 6.062595 5.553897 4.720310 5.286568 6.469817 2.190037 1.096806 3.456259 2.163118 3.923728 3.424276 4.536543 6.065884 7.003316 4.810506 2.355177 6.551175 7.499089 4.851644 6.437876 0.000000 2.663980 6.847016 4.994561 7.451378 5.770483 4.831382 2.738243 4.648052 2.751784 3.181932 5.572932 5.292953 4.179565 4.535854 6.676099 2.190928 3.454767 1.092034 3.929331 2.159811 3.423712 2.176130 3.605883 5.891973 4.512749 3.739944 6.779330 7.374119 3.295250 7.146123 4.363646 0.000000 6.446296 9.060547 7.235344 8.871933 2.430740 3.976796 4.609942 2.689036 5.966850 6.860672 8.346497 7.858052 6.847975 7.379363 8.847234 3.462007 2.180722 3.932371 1.093075 3.444593 2.170342 6.035558 7.784696 9.192720 6.831212 4.687102 8.828406 9.872931 6.282326 8.911831 2.513985 5.021712 0.000000 4.836425 9.198046 7.104055 9.642112 3.977513 2.436763 4.648541 2.689806 5.119725 5.626308 7.999446 7.660341 6.465252 6.876469 8.974429 3.454025 3.919687 2.178854 3.443467 1.093272 2.167705 4.523547 6.081848 8.381906 6.589059 5.501483 8.964241 9.757450 5.219356 9.430078 5.016483 2.505933 4.330128 0.000000 6.520089 3.383955 5.047447 0.990764 10.417102 10.900071 4.730211 10.008049 4.651333 5.309429 3.605450 2.769833 3.428701 4.535326 2.049758 5.976062 6.328478 7.151546 7.686380 8.374844 8.603289 5.503366 5.759565 4.448276 3.497874 4.019980 2.352234 2.879403 6.497676 2.490610 5.711891 7.258800 8.179124 9.296738 0.000000 0.7700358 0.1206636 0.1142321 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= 226 226 227 227 227 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= 11935 NPrTT= 61908 LenC2= 9951 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.70D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1062.67900868704 -1062.83961661369 -0.160607926648 -1063.07377634101 -0.234159727318 -1062.40426766116 0.669508679852 -1063.10322950249 -0.698961841336 -1063.15702431927 -0.053794816776 -1063.15593159448 0.001092724786 -1063.16458212709 -0.008650532608 -1063.16733937839 -0.002757251298 -1063.16736093559 -0.000021557195 -1063.16736512025 -0.000004184661 -1063.16729818254 0.000066937710 -1063.16729842385 -0.000000241311 -1063.16729848792 -0.000000064069 -1063.16729867172 -0.000000183808 -1063.16729871244 -0.000000040714 -1063.16729872162 -0.000000009180 -1063.16729872233 -0.000000000713 -1063.16729872239 -0.000000000056 -1063.16729872241 -0.000000000025 -1063.16729872 20 1.059971624129e+03 -5.819764100362e+03 2.030178306889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477185. IVT= 191884 IEndB= 191884 NGot= 2818572288 MDV= 2413920944 LenX= 2413920944 LenY= 2413863859 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36491678e+00 1.49637019e-01 -9.61636774e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004367807 -0.021711980 -0.018870247 0.030693807 0.013194959 0.012284734 0.003684604 -0.019469353 0.028422036 0.008348234 0.020886065 0.034660848 -0.024750442 -0.014774424 0.046155713 -0.014789153 0.024442164 -0.046563858 -0.008780404 -0.013884460 0.007042708 0.004713875 -0.001195671 0.000347164 0.000631519 0.014374407 -0.008515164 0.003750258 0.004998862 0.008267680 -0.016284941 -0.007715463 -0.004108021 0.009371617 -0.000703716 -0.016030608 0.003772306 0.002107809 -0.012970915 0.003825669 0.008370380 -0.025236421 0.003660179 -0.006688438 -0.020411302 0.005800168 -0.001369274 -0.003316367 -0.003178610 -0.001450436 0.008007335 -0.006765212 0.005571436 -0.010665245 0.008880921 -0.008937667 0.015971896 0.008855329 0.002207687 -0.012415979 0.013233589 -0.002400177 -0.001052300 -0.007602409 -0.001107556 -0.002871838 -0.001040076 0.001197436 -0.006523834 0.009137862 0.002609376 -0.000802734 -0.006264616 0.003605095 -0.002965594 0.003315571 0.000132250 0.007837812 -0.003465404 -0.000409833 -0.012523792 0.004895277 0.001555243 0.005637421 -0.007792625 -0.008404679 0.012945319 -0.009182955 0.004052902 0.012286596 0.002558373 -0.002891713 0.004408223 0.005414995 0.000053447 -0.002575532 -0.006640903 0.001149160 0.000587589 -0.006564557 0.001890572 -0.000720231 -0.015809651 0.000715591 0.004276908 0.046563858 0.012520705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1063.21043685522 -1063.21064406023 -0.000207205008 -1063.21064100424 0.000003055992 -1063.21064548074 -0.000004476496 -1063.21059142511 0.000054055626 -1063.21056913044 0.000022294667 -1063.21059097981 -0.000021849366 -1063.21059253393 -0.000001554125 -1063.21059261086 -0.000000076925 -1063.21059262221 -0.000000011353 -1063.21059262250 -0.000000000293 -1063.21059262258 -0.000000000073 -1063.21059262260 -0.000000000025 -1063.21059262 13 1.058447033284e+03 -5.754947255114e+03 1.999223365104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477185. IVT= 191884 IEndB= 191884 NGot= 2818572288 MDV= 2413920944 LenX= 2413920944 LenY= 2413863859 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818006 -18.800386 -18.784624 -18.781690 -18.781585 -18.771750 -14.193874 -14.057052 -10.020837 -9.999482 -9.997162 -9.994548 -9.992207 -9.985254 -9.972001 -9.961915 -9.961557 -9.935585 -9.933993 -9.932790 -9.927479 -1.089378 -1.002169 -0.980696 -0.957180 -0.945533 -0.933528 -0.899389 -0.813958 -0.796732 -0.742546 -0.719224 -0.706948 -0.697803 -0.659304 -0.636257 -0.610112 -0.578167 -0.558543 -0.548520 -0.534779 -0.515323 -0.510753 -0.486670 -0.483247 -0.475229 -0.468686 -0.457575 -0.451725 -0.444161 -0.436833 -0.428780 -0.418575 -0.418267 -0.414099 -0.404126 -0.402741 -0.390827 -0.379419 -0.374024 -0.365047 -0.349176 -0.340746 -0.329746 -0.315843 -0.310721 -0.299372 -0.284907 -0.270468 -0.259419 -0.256475 -0.251102 -0.247352 -0.241247 -0.229002 -0.221497 -0.207182 -0.121577 -0.104067 -0.092989 -0.061517 -0.031030 -0.002010 0.017439 0.038426 0.047821 0.056538 0.066609 0.078417 0.083632 0.088817 0.093017 0.093848 0.105924 0.108372 0.116328 0.120999 0.131059 0.136582 0.140445 0.144733 0.149664 0.158965 0.166099 0.171537 0.172340 0.182145 0.196018 0.203230 0.212680 0.216626 0.233042 0.239028 0.251658 0.257717 0.260982 0.265436 0.267626 0.283030 0.287692 0.300431 0.310822 0.314494 0.316019 0.320885 0.328960 0.331879 0.337181 0.346767 0.351581 0.363735 0.369639 0.373192 0.376090 0.381176 0.387589 0.398604 0.404171 0.406100 0.415023 0.422128 0.438539 0.446330 0.455675 0.465209 0.474931 0.484087 0.493115 0.498208 0.504763 0.521485 0.533950 0.543838 0.549368 0.551476 0.580217 0.597483 0.608245 0.609656 0.625570 0.634056 0.651839 0.665917 0.676094 0.683195 0.689256 0.695137 0.710308 0.723755 0.743869 0.750226 0.768544 0.791031 0.811823 0.817542 0.822170 0.831041 0.841842 0.852942 0.860491 0.870759 0.884256 0.891965 0.905264 0.909956 0.930773 0.948214 0.952197 0.967767 0.978888 0.989560 0.998765 1.013814 1.019454 1.040948 1.051946 1.056167 1.078077 1.090355 1.158423 1.177760 1.184528 1.203762 1.232390 1.259150 1.321094 1.335062 1.344502 1.389135 1.454921 1.527270 1.563281 1.588047 1.645673 1.712990 1.758079 1.761625 22.246881 22.313905 22.461708 22.525996 22.531903 22.549105 22.568401 22.580860 22.601054 22.607867 22.681260 22.695465 22.750518 31.360648 31.513697 41.420285 41.465381 41.487118 41.511737 41.533539 41.572284 29.119055 29.116916 29.117621 29.116998 29.117172 29.117659 22.046963 22.045697 15.953966 15.957564 15.958706 15.958188 15.957386 15.957117 15.955312 15.954543 15.954515 15.954561 15.954313 15.954704 15.954422 2.484678 2.518383 2.500991 2.584019 2.605694 2.812865 1.866236 1.571277 1.668114 1.769410 1.758296 1.624751 1.756585 1.708166 1.949342 1.566884 1.608131 1.613884 1.689520 1.475910 1.437255 1.450789 1.652274 1.302321 2.194460 1.688609 1.540125 1.683388 1.528039 1.811139 1.466511 1.539300 1.427491 1.836029 1.865118 1.282616 1.504148 1.752354 1.673638 1.369302 1.794258 1.970140 1.462299 2.207970 1.978172 1.475050 1.629682 2.284926 2.064329 1.799543 2.273645 2.049380 2.378563 2.210907 2.576561 1.706668 2.427456 2.068732 1.704312 1.406475 1.895558 1.426553 1.774459 1.394361 1.728103 1.413287 2.079917 1.723641 1.638892 1.697737 1.674869 1.795818 2.185949 1.652179 1.699610 1.468022 1.475472 2.017536 1.390936 1.721191 1.689492 1.724579 1.970576 2.118636 2.102873 2.371227 1.373279 1.985725 1.644821 2.102039 1.673004 1.552554 1.862780 1.455443 1.494399 2.381702 1.727773 1.585030 1.986388 1.993419 1.739341 1.722684 1.531004 1.719300 1.472267 1.561463 1.728125 1.870801 2.035381 1.693028 1.830530 1.897957 2.130681 2.077646 1.979329 2.028182 2.111677 2.205655 2.394621 2.110892 2.142593 1.868997 2.095602 2.180532 2.055065 1.909128 1.975276 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O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.446295 -0.428538 -0.160767 -0.450011 -0.230372 -0.227460 -0.411822 0.018022 -0.169985 -0.162555 -0.223738 0.294427 -0.401203 0.078975 -0.489604 0.468172 -0.406173 -0.305948 -0.346263 -0.377254 0.383755 0.256390 0.256725 0.253337 0.257290 0.304180 0.229425 0.261561 0.376418 0.376321 0.227386 0.268871 0.285009 0.284097 0.357627 0.00000 2.62416029e+00 2.70325839e+00 -5.50265673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6699 6.8710 -1.3986 9.6776 -190.0489 -120.2871 -117.3040 2.3648 -14.1575 2.6781 -47.5022 22.2596 25.2427 2.3648 -14.1575 2.6781 308.5505 78.6798 25.3378 25.4348 111.8466 -57.1790 11.0716 33.4242 12.3661 8.8011 -12493.5865 -1322.4440 -699.6877 -1231.7288 -448.6362 -738.9930 -150.3076 -95.0640 -90.9048 -1879.7448 -1740.6753 -370.6923 -78.0877 -75.4009 -256.9695 0 -1063.2105926 4.651E-9 6.684E-5 -35.3167509,16.5494553,18.7672955,1.7582074,-10.5257777,1.9911375 C01[X(C13H14N2O6)] 2.6241603 2.7032584 -0.5502657 @ -0.000038197 0.000006517 0.000065582 -0.000062227 0.000046818 -0.000192653 0.000050329 0.000026172 -0.000021678 -0.000039558 -0.000001846 0.000038848 -0.000010698 0.000000444 0.000044681 0.000000392 -0.000011216 -0.000017646 -0.000089057 0.000100141 0.000170582 -0.000064348 0.000004790 -0.000017671 0.000180198 -0.000086091 -0.000209247 0.000026693 0.000104858 0.000194923 0.000187147 0.000024713 0.000202254 -0.000015978 0.000084942 -0.000009446 0.000013923 -0.000027513 0.000013637 -0.000202712 -0.000145226 -0.000093459 0.000038210 -0.000027277 -0.000022595 -0.000052228 -0.000013530 0.000040336 0.000063461 -0.000015875 -0.000003352 -0.000010782 0.000006110 -0.000087966 -0.000059592 -0.000014479 0.000010069 -0.000013442 -0.000028796 0.000007439 0.000141425 0.000038253 0.000024165 -0.000024624 -0.000026826 -0.000012928 0.000034691 0.000043169 -0.000027815 -0.000016048 -0.000027238 -0.000022861 -0.000008174 0.000001072 0.000017690 -0.000006300 -0.000015587 -0.000031492 0.000008741 -0.000008426 0.000014179 -0.000013751 0.000009548 -0.000000837 0.000021297 0.000007201 -0.000081815 -0.000031640 -0.000058635 -0.000024698 -0.000001391 -0.000018763 0.000002183 0.000003062 0.000009605 0.000013523 -0.000007593 -0.000013061 -0.000002898 -0.000009797 0.000022309 0.000001300 0.000008569 0.000003723 0.000019668 280.1488999999998 AuxInfo=1/0/N:17,18,19,20,13,15,12,16,21,9,11,10,14,7,8,4,2,1,3,5,6/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,19.1,20.1,21.1/rA:35OOO1OO1O1NNCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s1s9;s2;s11;s9s12;s3s10s11;s4s12;s7;s16;s16;s17;s18;s8s19s20;s9;s10;s11;s13;s7;s15;s15;s1;s2;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000124819 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H14N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1488999999998 0 1 AuxInfo=1/0/N:17,18,19,20,13,15,12,16,21,9,11,10,14,7,8,4,2,1,3,5,6/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,19.1,20.1,21.1/rA:35OOO1OO1O1NNCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s1s9;s2;s11;s9s12;s3s10s11;s4s12;s7;s16;s16;s17;s18;s8s19s20;s9;s10;s11;s13;s7;s15;s15;s1;s2;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-520.inp" -scrdir="/scratch/" chk=000124819-Freq.chk nprocshared=8 mem=21GB #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 000124819 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000402 0.000101 0.104360 0.029084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.528715e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1634.0662474446 238 560 238 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 280.1488999999998 AuxInfo=1/0/N:17,18,19,20,13,15,12,16,21,9,11,10,14,7,8,4,2,1,3,5,6/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,19.1,20.1,21.1/rA:35OOO1OO1O1NNCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s1s9;s2;s11;s9s12;s3s10s11;s4s12;s7;s16;s16;s17;s18;s8s19s20;s9;s10;s11;s13;s7;s15;s15;s1;s2;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.964882 0.000000 2.741887 2.873339 0.000000 6.448010 2.735966 4.869468 0.000000 7.648047 11.086688 9.014423 11.059185 0.000000 7.005886 11.154010 8.972682 11.394923 2.285309 0.000000 2.914843 4.878690 3.514302 5.068636 6.393199 6.411204 0.000000 6.682980 10.452869 8.336958 10.567685 1.297010 1.296418 5.686466 0.000000 2.500856 4.339679 3.385091 4.735774 7.542860 7.209007 1.468420 6.683844 0.000000 1.440062 3.859074 2.423281 5.157765 8.327848 7.832159 2.542159 7.410644 1.581486 0.000000 3.832211 1.447313 2.487611 3.094866 10.215082 10.073830 3.879656 9.469975 3.060145 2.563146 0.000000 4.297176 2.505704 3.552027 2.459515 9.756026 9.674094 3.403000 9.037062 2.551095 2.898302 1.541573 0.000000 3.820583 3.711800 3.871067 3.456507 8.619725 8.461394 2.433805 7.859559 1.522671 2.548520 2.554414 1.363065 0.000000 2.468731 2.499793 1.254504 4.276913 9.123080 8.923068 3.095820 8.350746 2.502044 1.531642 1.534755 2.503623 2.824817 0.000000 5.811843 2.874566 4.791237 1.496542 10.850232 10.904258 4.659379 10.211605 3.948450 4.408160 2.578477 1.515917 2.518696 3.868478 0.000000 3.333793 6.222892 4.496020 6.401457 5.035560 5.035909 1.396148 4.291368 2.556152 3.488568 5.222757 4.774604 3.695483 4.265811 6.006844 0.000000 4.562941 6.989570 5.286355 6.918497 4.174448 4.801210 2.431601 3.767353 3.819848 4.762651 6.194054 5.708588 4.712890 5.276583 6.779755 1.430804 0.000000 3.239837 7.089115 5.182970 7.480373 4.808882 4.183046 2.475964 3.775369 3.042880 3.730654 5.926502 5.552878 4.395039 4.873949 6.873129 1.428603 2.462349 0.000000 5.454728 8.357154 6.479587 8.302690 2.775494 3.653259 3.718993 2.488933 5.005174 5.884682 7.531141 7.057630 5.994644 6.529746 8.138630 2.461931 1.399593 2.839649 0.000000 4.411130 8.442745 6.400352 8.774846 3.654073 2.781527 3.744938 2.491028 4.437348 5.086522 7.313694 6.930339 5.744040 6.211515 8.213861 2.454606 2.826933 1.401941 2.463311 0.000000 5.388187 9.000038 6.962989 9.131964 2.372196 2.372859 4.220459 1.466208 5.244656 6.013126 8.012926 7.577759 6.419393 6.925435 8.766828 2.825187 2.428887 2.437168 1.416069 1.415155 0.000000 2.798592 5.321141 4.344552 5.595707 7.322738 6.722050 2.089618 6.352249 1.105647 2.183086 3.963037 3.345660 2.160892 3.442027 4.635514 2.667645 4.027973 2.675928 5.010092 3.998450 4.986842 0.000000 2.071561 4.129452 3.211716 5.467270 9.116168 8.411396 3.453109 8.117696 2.186861 1.107144 2.746476 3.078363 2.840548 2.177402 4.482865 4.350939 5.700662 4.366607 6.769988 5.692361 6.760252 2.415362 0.000000 4.061907 2.056706 3.135967 3.796329 10.928244 10.584864 4.636951 10.092964 3.558855 2.815498 1.114773 2.157670 3.103219 2.130757 3.007818 5.921095 7.023734 6.419403 8.314398 7.811579 8.653920 4.254055 2.554951 0.000000 4.706587 4.585147 4.920403 3.690248 8.571616 8.465801 2.881029 7.853889 2.236013 3.533582 3.548340 2.131672 1.098364 3.916541 2.729259 3.937528 4.820362 4.625554 6.028664 5.867523 6.465000 2.495456 3.748944 4.045100 0.000000 3.567098 4.472198 3.369671 4.460310 6.737755 7.058953 1.021672 6.198847 2.129339 3.060040 3.732611 3.252973 2.560293 3.115755 4.337489 2.072145 2.575716 3.370969 3.970491 4.525110 4.756041 2.959537 4.024465 4.663522 2.994122 0.000000 6.336070 3.969117 5.654383 2.149214 10.776553 10.831197 4.861792 10.151149 4.180947 4.945898 3.529845 2.180828 2.658408 4.677254 1.105729 6.107068 6.837541 6.936712 8.139082 8.217966 8.745120 4.676833 4.979926 3.898561 2.405246 4.603048 0.000000 6.285387 2.884864 5.190081 2.055707 11.836851 11.785995 5.552278 11.148511 4.675213 4.861825 2.769839 2.182245 3.329669 4.248491 1.101664 6.915684 7.771616 7.686801 9.130660 9.056490 9.697617 5.309691 4.736634 2.836708 3.618135 5.293792 1.802360 0.000000 0.997912 4.815226 2.188509 6.457399 7.605910 7.184815 3.063561 6.752805 3.013279 1.985122 3.914194 4.560892 4.238214 2.396827 6.041867 3.467848 4.475386 3.616519 5.380849 4.696070 5.472699 3.538561 2.808164 4.298604 5.172541 3.492383 6.663344 6.540323 0.000000 5.535113 1.002258 3.456035 1.867339 11.049451 11.280071 4.906010 10.498143 4.527883 4.380231 2.018109 2.468087 3.677646 3.104555 2.440675 6.265221 6.890837 7.270801 8.283236 8.603176 9.045079 5.531738 4.740593 2.786527 4.382190 4.343931 3.490711 2.627021 5.378028 0.000000 5.063063 6.664173 5.213507 6.388012 4.831348 5.772220 2.654614 4.649470 4.108569 5.071133 6.062595 5.553897 4.720310 5.286568 6.469817 2.190037 1.096806 3.456259 2.163118 3.923728 3.424276 4.536543 6.065884 7.003316 4.810506 2.355177 6.551176 7.499089 4.851644 6.437876 0.000000 2.663980 6.847016 4.994561 7.451378 5.770483 4.831382 2.738243 4.648052 2.751785 3.181932 5.572932 5.292953 4.179565 4.535854 6.676099 2.190928 3.454767 1.092034 3.929331 2.159811 3.423712 2.176130 3.605884 5.891973 4.512749 3.739944 6.779331 7.374119 3.295250 7.146122 4.363646 0.000000 6.446296 9.060547 7.235344 8.871933 2.430740 3.976797 4.609942 2.689036 5.966850 6.860672 8.346497 7.858052 6.847975 7.379364 8.847234 3.462007 2.180722 3.932372 1.093075 3.444594 2.170343 6.035558 7.784697 9.192720 6.831212 4.687101 8.828407 9.872930 6.282326 8.911830 2.513984 5.021712 0.000000 4.836426 9.198045 7.104055 9.642113 3.977513 2.436763 4.648541 2.689806 5.119726 5.626309 7.999447 7.660342 6.465252 6.876470 8.974430 3.454025 3.919686 2.178854 3.443466 1.093272 2.167704 4.523547 6.081848 8.381906 6.589059 5.501483 8.964241 9.757450 5.219357 9.430078 5.016483 2.505933 4.330127 0.000000 6.520089 3.383955 5.047447 0.990765 10.417101 10.900071 4.730211 10.008048 4.651333 5.309429 3.605450 2.769833 3.428701 4.535326 2.049758 5.976062 6.328479 7.151546 7.686380 8.374843 8.603289 5.503365 5.759564 4.448275 3.497874 4.019980 2.352234 2.879403 6.497676 2.490611 5.711891 7.258800 8.179124 9.296737 0.000000 C13H14N2O6 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 0 280.1488999999998 AuxInfo=1/0/N:17,18,19,20,13,15,12,16,21,9,11,10,14,7,8,4,2,1,3,5,6/E:(1,2)(3,4)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,19.1,20.1,21.1/rA:35OOO1OO1O1NNCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s1s9;s2;s11;s9s12;s3s10s11;s4s12;s7;s16;s16;s17;s18;s8s19s20;s9;s10;s11;s13;s7;s15;s15;s1;s2;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7700357 0.1206636 0.1142321 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= 11935 NPrTT= 61908 LenC2= 9951 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.70D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1062.73468895793 -1062.88719611911 -0.152507161189 -1063.10950809020 -0.222311971084 -1061.10371062414 2.005797466057 -1062.96823728568 -1.864526661539 -1063.20079238676 -0.232555101083 -1063.20544280286 -0.004650416100 -1063.20943944109 -0.003996638222 -1063.21040131555 -0.000961874464 -1063.21048463101 -0.000083315460 -1063.21049531389 -0.000010682877 -1063.21058556275 -0.000090248867 -1063.21058586349 -0.000000300731 -1063.21058584518 0.000000018306 -1063.21058622894 -0.000000383759 -1063.21058625077 -0.000000021829 -1063.21058626047 -0.000000009701 -1063.21058626172 -0.000000001251 -1063.21058626188 -0.000000000156 -1063.21058626193 -0.000000000055 -1063.21058626 20 1.058446974157e+03 -5.754947557410e+03 1.999223749547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477577. IVT= 192276 IEndB= 192276 NGot= 2818572288 MDV= 2413920552 LenX= 2413920552 LenY= 2413863467 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= 28441 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= 2818571696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295789. 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= 28441 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= 1.24D-14 1.00D-09 XBig12= 1.19D+03 2.98D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 3.65D+02 4.90D+00. 105 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.96D+00 1.33D-01. 105 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.13D-03 5.94D-03. 91 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 4.32D-07 5.42D-05. 13 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 4.82D-11 8.68D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.52D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 527 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.144 3.136 140.529 -0.331 -18.852 135.093 636.100 4.979 277.208 -12.512 -84.536 302.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2214.500S 2017-08-26T20:51:43.000+02:00 -18.81801 -18.80038 -18.78461 -18.78170 -18.78159 -18.77175 -14.19388 -14.05704 -10.02083 -9.99949 -9.99716 -9.99454 -9.99220 -9.98525 -9.97199 -9.96191 -9.96155 -9.93558 -9.93399 -9.93279 -9.92748 -1.08938 -1.00216 -0.98070 -0.95717 -0.94553 -0.93353 -0.89938 -0.81396 -0.79673 -0.74254 -0.71922 -0.70694 -0.69780 -0.65930 -0.63625 -0.61011 -0.57816 -0.55854 -0.54852 -0.53478 -0.51532 -0.51075 -0.48667 -0.48324 -0.47523 -0.46868 -0.45757 -0.45173 -0.44416 -0.43683 -0.42878 -0.41857 -0.41827 -0.41409 -0.40412 -0.40273 -0.39082 -0.37941 -0.37402 -0.36504 -0.34917 -0.34075 -0.32974 -0.31584 -0.31072 -0.29937 -0.28490 -0.27047 -0.25941 -0.25647 -0.25110 -0.24735 -0.24125 -0.22900 -0.22150 -0.20718 -0.12158 -0.10407 -0.09298 -0.06152 -0.03103 -0.00201 0.01744 0.03842 0.04782 0.05653 0.06661 0.07842 0.08364 0.08882 0.09301 0.09386 0.10593 0.10838 0.11633 0.12101 0.13107 0.13659 0.14045 0.14474 0.14968 0.15897 0.16611 0.17154 0.17235 0.18215 0.19604 0.20323 0.21268 0.21663 0.23306 0.23907 0.25169 0.25771 0.26105 0.26544 0.26764 0.28306 0.28771 0.30042 0.31082 0.31449 0.31603 0.32089 0.32899 0.33189 0.33719 0.34676 0.35159 0.36374 0.36968 0.37321 0.37607 0.38117 0.38760 0.39864 0.40417 0.40608 0.41502 0.42212 0.43854 0.44635 0.45567 0.46520 0.47494 0.48410 0.49313 0.49821 0.50473 0.52149 0.53396 0.54383 0.54934 0.55148 0.58022 0.59749 0.60825 0.60965 0.62555 0.63413 0.65186 0.66592 0.67611 0.68318 0.68925 0.69514 0.71030 0.72375 0.74387 0.75023 0.76855 0.79103 0.81182 0.81755 0.82218 0.83104 0.84185 0.85294 0.86049 0.87076 0.88426 0.89197 0.90526 0.90996 0.93077 0.94823 0.95220 0.96778 0.97889 0.98957 0.99878 1.01384 1.01954 1.04097 1.05197 1.05618 1.07810 1.09036 1.15843 1.17778 1.18453 1.20378 1.23243 1.25918 1.32112 1.33510 1.34455 1.38914 1.45494 1.52725 1.56327 1.58805 1.64570 1.71300 1.75805 1.76160 22.24689 22.31391 22.46171 22.52600 22.53191 22.54911 22.56840 22.58087 22.60106 22.60787 22.68127 22.69547 22.75052 31.36064 31.51371 41.42028 41.46537 41.48712 41.51174 41.53355 41.57228 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.446246 -0.428528 -0.160799 -0.450026 -0.230368 -0.227449 -0.411833 0.017974 -0.170166 -0.162683 -0.223905 0.294623 -0.401113 0.079110 -0.489677 0.468294 -0.406183 -0.306049 -0.346321 -0.377188 0.383737 0.256454 0.256742 0.253384 0.257243 0.304167 0.229429 0.261567 0.376420 0.376312 0.227392 0.268944 0.285020 0.284092 0.357630 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 N N C C C C C C C C C C C C C -0.069826 -0.052217 -0.160799 -0.092395 -0.230368 -0.227449 -0.107665 0.017974 0.086289 0.094059 0.029479 0.294623 -0.143870 0.079110 0.001319 0.468294 -0.178791 -0.037105 -0.061301 -0.093096 0.383737 0.00000 -3.07690395e+00 -1.64674942e+00 -1.52237577e+00 3.30144304e+02 3.13641512e+00 1.40528867e+02 -3.31448697e-01 -1.88518197e+01 1.35092982e+02 -7.7347 -0.0008 -0.0007 -0.0006 3.0898 3.9323 24.8246 30.7969 33.8449 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 24.6063 30.7298 33.7667 38.5392 76.5081 82.8519 94.0615 120.1249 144.5818 189.8878 208.7611 230.9226 254.8236 272.4626 284.0821 297.8135 308.4856 337.0332 359.2349 393.0651 405.0275 407.8845 414.7897 454.0335 468.1924 482.9773 493.9523 511.7108 522.0653 583.5570 597.5685 622.7194 626.1615 641.0737 662.4995 703.6450 728.7076 740.1914 773.8702 810.3031 817.0941 838.0655 865.6775 869.1731 878.1926 899.7224 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