Gaussian 09 GINC-KIMIK2027 CBGUSER 000148349 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.21339999999987 0 1 AuxInfo=1/0/N:21,20,19,18,17,13,10,9,6,14,16,15,8,5,11,4,7,3,12,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:33OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s5s6;s4;s8;s11;s8s10;s7;s12s14;s12;s11;s16s17;s15;s16;s19s20;s2;s3;s6;s9;s10;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28011.inp" -scrdir="/scratch/" chk=000148349.chk nprocshared=4 mem=7GB #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 000148349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 20 21 2 3 3 4 22 6 23 5 10 7 9 9 24 8 14 11 13 25 13 26 12 17 15 16 27 15 28 19 18 20 18 29 30 21 31 21 32 33 1.391 1.41 1.6868 1.5097 1.0884 1.4805 1.0885 1.4355 1.3902 1.4179 1.501 1.3524 1.0841 1.4328 1.4308 1.3978 1.4089 1.0825 1.3927 1.0865 1.3706 1.4644 1.3883 1.3706 1.0881 1.4086 1.0879 1.4093 1.4537 1.3822 1.3445 1.0774 1.0771 1.4103 1.0869 1.4048 1.0848 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 1 1 2 2 6 2 2 5 4 4 7 3 3 9 5 5 8 7 7 11 5 5 6 4 4 13 8 8 12 11 11 15 8 8 10 7 7 15 12 12 14 12 12 18 11 11 18 16 16 17 15 15 21 16 16 21 19 19 20 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 22 4 22 22 6 23 6 23 23 5 10 10 7 9 9 9 24 24 8 14 14 11 13 13 6 25 25 13 26 26 12 17 17 15 16 16 10 27 27 15 28 28 14 19 19 18 20 20 18 29 29 17 30 30 21 31 31 21 32 32 20 33 33 133.3333 112.8442 101.978 119.1223 113.8225 140.8379 109.5199 98.494 121.1229 108.3047 116.521 123.6058 119.8233 120.9246 115.4015 123.6731 120.2296 118.8742 120.8416 117.6928 123.3438 118.96 118.4691 120.1629 121.3679 118.8899 119.8556 121.2095 119.9597 120.3461 119.6901 119.9059 133.6445 106.4495 125.1559 110.0837 124.7602 121.4334 120.7125 117.8533 121.8215 120.4938 117.6843 115.6857 115.9839 128.3304 107.4573 119.6296 132.913 108.4121 125.0838 126.5041 107.5973 125.0941 127.3086 120.125 120.4318 119.4432 118.2666 121.3966 120.3368 121.2348 119.319 119.4463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 22 22 1 1 3 3 22 22 1 1 2 2 23 23 2 2 10 10 2 2 5 5 4 4 9 9 4 4 7 7 3 3 24 24 5 5 14 14 5 5 8 8 7 7 13 13 7 7 11 11 4 4 26 26 8 8 17 17 8 8 12 12 11 11 16 16 11 11 15 15 7 7 28 28 12 12 14 14 12 12 20 20 12 12 18 18 11 11 29 29 15 15 31 31 16 16 32 32 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 10 10 10 10 7 7 7 7 9 9 9 9 9 9 9 9 8 8 8 8 14 14 14 14 11 11 11 11 13 13 13 13 13 13 13 13 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 6 23 6 23 5 10 5 10 5 10 9 24 9 24 9 24 7 9 7 9 13 26 13 26 8 14 8 14 6 25 6 25 5 25 5 25 11 13 11 13 15 28 15 28 12 17 12 17 10 27 10 27 8 27 8 27 15 16 15 16 18 29 18 29 14 19 14 19 18 20 18 20 12 19 12 19 21 31 21 31 17 30 17 30 21 32 21 32 16 30 16 30 20 33 20 33 19 33 19 33 73.3723 -44.087 -52.8441 -170.3034 -101.8724 80.7075 -51.368 131.2119 78.2386 -99.1815 -90.1076 92.5536 -52.5049 130.1564 74.3554 -102.9833 -176.8449 2.8502 0.6784 -179.6264 176.9888 -2.274 -0.3503 -179.6131 -0.487 -179.8123 179.8438 0.5185 26.5548 -151.0363 -153.7595 28.6495 4.2665 -178.1764 -178.4478 -0.8907 -179.867 -0.0107 -0.5111 179.3451 179.8175 0.0703 0.5003 -179.2469 0.2457 -179.8467 -179.6087 0.2989 0.3354 179.9916 -179.8127 -0.1565 -0.1507 -179.8163 179.117 -0.5487 0.06 179.9259 -179.8702 -0.0044 -179.9446 0.0808 -0.0282 179.9972 -0.0851 179.8377 -179.9316 -0.0089 0.0328 -179.9043 179.8993 -0.0378 -0.2014 179.887 179.5525 -0.359 0.0432 -179.9653 179.9545 -0.054 -0.0505 -179.9999 179.8749 -0.0745 0.048 179.9897 -179.8701 0.0716 0.0474 179.9954 -179.9785 -0.0305 -0.0328 179.9885 179.9755 -0.0031 -0.0139 179.9647 -179.9563 0.0223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 10051 LenP2D= 33455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.09D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00717 0.01235 0.01497 0.01532 0.01711 0.01763 0.01787 0.01837 0.01847 0.01881 0.01928 0.01954 0.01959 0.01978 0.01992 0.01999 0.02025 0.02075 0.02090 0.02100 0.02153 0.02184 0.02188 0.02226 0.02338 0.02340 0.02529 0.03286 0.05476 0.07119 0.07637 0.11458 0.12372 0.15269 0.15873 0.15939 0.15996 0.16000 0.16000 0.16000 0.16001 0.16004 0.16073 0.20552 0.22139 0.22393 0.22536 0.22776 0.23385 0.23608 0.24115 0.24754 0.24872 0.24935 0.25037 0.25633 0.28311 0.30279 0.32040 0.33178 0.34344 0.34995 0.35027 0.35060 0.35098 0.35129 0.35154 0.35202 0.35273 0.35430 0.35645 0.35793 0.36324 0.36393 0.36696 0.37139 0.38918 0.39143 0.40153 0.41300 0.41703 0.42745 0.43302 0.43875 0.44970 0.45419 0.45853 0.46518 0.47240 0.48177 0.50695 0.52458 0.59562 RFO step: Lambda=-3.32584724D-07. 1 2 0.00099448 0.00000070 0.00000075 0.00000046 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.87815 2.89121 2.81470 2.83183 2.08520 2.83683 2.08397 2.71546 2.68991 2.76409 2.83020 2.62237 2.06934 2.79499 2.69821 2.68949 2.71256 2.06799 2.63145 2.06818 2.67038 2.79891 2.67606 2.71592 2.06893 2.68878 2.06747 2.73216 2.79568 2.63933 2.63060 2.06347 2.06294 2.64711 2.07181 2.73432 2.07142 2.07101 2.48643 1.84552 1.90049 1.98988 1.93606 2.47226 1.84478 1.86649 2.01304 1.95515 1.86886 2.26658 2.13252 2.06838 2.09829 2.11610 1.87629 2.23440 2.14931 2.06238 2.12620 2.09444 2.06212 2.09374 2.12732 2.16909 2.05134 2.06143 2.09551 2.07600 2.11160 2.07568 2.35230 1.85520 2.17688 1.92649 2.17979 2.11337 2.07105 2.09874 2.11871 2.09708 2.06731 2.03846 2.02539 2.21933 1.84942 2.05636 2.37740 1.90069 2.19193 2.19057 1.89298 2.18880 2.20141 2.09095 2.09651 2.09572 2.07338 2.12886 2.08094 2.14050 2.07839 2.06429 1.38714 -0.79987 -0.78498 -2.97199 -2.07245 1.25639 -0.90752 2.42131 1.29598 -1.65837 -2.01057 1.35798 -0.89859 2.46996 1.32299 -1.59165 -2.98993 0.12087 -0.01797 3.09283 2.96435 -0.18993 0.03460 -3.11969 -0.00224 -3.12464 -3.11271 0.04808 0.29426 -2.90388 -2.87898 0.20606 0.12476 -2.95997 3.05303 -0.03170 -3.13402 0.00624 -0.01126 3.12900 3.13398 0.00754 0.01193 -3.11451 0.00219 -3.14077 -3.13804 0.00218 0.00997 -3.13897 -3.13301 0.00123 -0.03007 3.11899 3.12448 -0.00964 0.00689 3.14013 -3.13369 -0.00044 -3.14129 0.00156 -0.00095 -3.14128 -0.00647 3.13411 -3.13852 0.00205 0.00157 -3.13638 3.13481 -0.00315 -0.00322 3.13952 3.12347 -0.01698 0.00065 -3.14155 3.14111 -0.00110 -0.00215 3.14065 3.13479 -0.00560 0.00146 3.14136 -3.13507 0.00482 0.00192 -3.14089 -3.14093 -0.00055 -0.00222 3.14071 3.13998 -0.00027 0.00111 3.14138 -3.13883 0.00143 -0.00015 0.00010 0.00006 0.00006 -0.00002 0.00004 -0.00008 0.00005 -0.00004 0.00005 -0.00001 0.00006 -0.00002 -0.00001 -0.00003 -0.00005 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00005 -0.00010 0.00009 0.00000 0.00000 -0.00001 0.00003 -0.00006 -0.00006 -0.00005 -0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00004 0.00003 0.00004 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00006 0.00006 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00002 0.00007 0.00001 -0.00005 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00007 0.00005 -0.00003 -0.00004 0.00004 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00030 0.00007 -0.00004 0.00001 0.00002 -0.00002 -0.00009 0.00015 0.00003 0.00002 0.00008 0.00005 0.00013 -0.00002 0.00003 0.00007 0.00003 -0.00001 0.00002 0.00012 0.00008 0.00013 0.00006 0.00001 0.00001 0.00001 0.00004 0.00012 0.00005 0.00011 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00010 -0.00007 -0.00014 -0.00028 0.00021 -0.00036 -0.00016 -0.00023 -0.00014 0.00055 -0.00003 0.00005 0.00002 0.00000 -0.00009 0.00010 0.00001 -0.00011 0.00002 0.00002 -0.00009 0.00007 -0.00004 -0.00003 0.00008 -0.00003 0.00008 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00007 0.00000 -0.00004 0.00004 -0.00001 0.00004 -0.00003 0.00001 -0.00007 0.00005 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0.00030 -0.00002 -0.00001 -0.00064 -0.00074 -0.00087 -0.00097 0.00018 -0.00051 0.00041 -0.00028 -0.00064 0.00004 -0.00048 0.00021 0.00009 0.00031 0.00019 0.00040 0.00002 -0.00015 -0.00008 -0.00025 -0.00014 0.00023 -0.00036 0.00001 0.00019 0.00013 0.00042 0.00035 -0.00034 -0.00027 -0.00035 -0.00029 -0.00001 0.00004 -0.00029 -0.00023 0.00031 -0.00020 0.00065 0.00013 0.00012 0.00012 0.00006 0.00006 -0.00024 -0.00009 -0.00018 -0.00003 -0.00007 -0.00007 0.00010 0.00010 -0.00006 -0.00001 -0.00006 -0.00001 0.00065 0.00018 0.00045 -0.00002 0.00001 -0.00007 0.00022 0.00015 -0.00080 -0.00033 -0.00029 0.00019 0.00005 0.00007 0.00000 0.00001 -0.00002 -0.00004 0.00005 0.00004 -0.00052 0.00116 0.00028 -0.00005 -0.00002 0.00006 -0.00021 -0.00005 0.00001 0.00011 0.00001 0.00020 0.00001 0.00010 -0.00006 -0.00007 0.00005 0.00000 -0.00008 -0.00001 0.00007 -0.00005 -0.00004 0.00014 0.00002 0.00000 -0.00002 0.00005 -0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00005 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00010 0.00010 -0.00043 -0.00016 -0.00059 -0.00026 -0.00037 0.00037 0.00088 -0.00039 0.00038 0.00009 0.00003 -0.00011 0.00010 0.00002 0.00004 -0.00011 -0.00012 0.00008 0.00004 -0.00004 0.00002 0.00003 0.00018 0.00002 -0.00024 -0.00010 -0.00011 0.00021 -0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00002 0.00007 -0.00017 0.00010 0.00000 -0.00007 0.00007 -0.00002 -0.00004 0.00006 0.00000 -0.00002 0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00049 -0.00064 0.00094 -0.00019 -0.00205 -0.00256 -0.00105 -0.00156 -0.00163 -0.00215 0.00188 0.00215 0.00074 0.00101 0.00155 0.00183 0.00002 0.00049 0.00053 0.00100 0.00060 0.00059 0.00005 0.00004 -0.00069 -0.00079 -0.00117 -0.00127 0.00046 -0.00041 0.00095 0.00007 -0.00087 0.00000 -0.00111 -0.00024 0.00009 0.00032 0.00019 0.00042 -0.00001 -0.00017 -0.00011 -0.00027 -0.00012 0.00023 -0.00036 0.00000 0.00025 0.00011 0.00050 0.00036 -0.00045 -0.00030 -0.00044 -0.00029 -0.00003 0.00002 -0.00029 -0.00025 0.00034 -0.00017 0.00067 0.00016 0.00011 0.00011 0.00006 0.00005 -0.00023 -0.00007 -0.00018 -0.00003 -0.00004 -0.00004 0.00012 0.00012 -0.00006 -0.00001 -0.00007 -0.00002 0.00065 0.00017 0.00045 -0.00004 0.00001 -0.00007 0.00022 0.00015 -0.00081 -0.00032 -0.00031 0.00019 0.00005 0.00007 0.00000 0.00002 -0.00002 -0.00004 0.00006 0.00004 2.87763 2.89237 2.81498 2.83178 2.08518 2.83689 2.08376 2.71541 2.68992 2.76420 2.83021 2.62257 2.06935 2.79510 2.69815 2.68942 2.71261 2.06799 2.63138 2.06817 2.67045 2.79886 2.67602 2.71606 2.06895 2.68878 2.06746 2.73221 2.79567 2.63930 2.63058 2.06347 2.06294 2.64706 2.07181 2.73436 2.07141 2.07101 2.48644 1.84562 1.90060 1.98946 1.93589 2.47168 1.84451 1.86612 2.01341 1.95604 1.86847 2.26696 2.13261 2.06841 2.09817 2.11619 1.87631 2.23444 2.14919 2.06226 2.12628 2.09448 2.06208 2.09376 2.12735 2.16926 2.05136 2.06119 2.09542 2.07589 2.11181 2.07567 2.35229 1.85522 2.17692 1.92643 2.17981 2.11344 2.07088 2.09884 2.11870 2.09701 2.06738 2.03844 2.02535 2.21939 1.84942 2.05634 2.37742 1.90072 2.19190 2.19056 1.89299 2.18880 2.20140 2.09098 2.09649 2.09572 2.07336 2.12887 2.08095 2.14052 2.07839 2.06428 1.38763 -0.80051 -0.78404 -2.97218 -2.07450 1.25383 -0.90857 2.41976 1.29434 -1.66052 -2.00869 1.36013 -0.89785 2.47097 1.32454 -1.58982 -2.98991 0.12136 -0.01745 3.09383 2.96495 -0.18935 0.03465 -3.11965 -0.00293 -3.12543 -3.11388 0.04681 0.29473 -2.90430 -2.87803 0.20613 0.12389 -2.95997 3.05192 -0.03194 -3.13392 0.00657 -0.01107 3.12943 3.13397 0.00737 0.01182 -3.11478 0.00206 -3.14054 -3.13841 0.00217 0.01022 -3.13886 -3.13251 0.00159 -0.03051 3.11869 3.12405 -0.00993 0.00686 3.14015 -3.13399 -0.00069 -3.14095 0.00139 -0.00028 -3.14113 -0.00635 3.13422 -3.13846 0.00211 0.00134 -3.13645 3.13462 -0.00317 -0.00326 3.13949 3.12359 -0.01685 0.00059 -3.14157 3.14104 -0.00112 -0.00150 3.14081 3.13524 -0.00564 0.00147 3.14129 -3.13485 0.00497 0.00111 -3.14121 -3.14123 -0.00036 -0.00217 3.14078 3.13998 -0.00025 0.00110 3.14134 -3.13877 0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000028 0.006259 0.000995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.562817e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 20 21 2 3 3 4 22 6 23 5 10 7 9 9 24 8 14 11 13 25 13 26 12 17 15 16 27 15 28 19 18 20 18 29 30 21 31 21 32 33 1.523 1.53 1.4895 1.4985 1.1034 1.5012 1.1028 1.437 1.4234 1.4627 1.4977 1.3877 1.095 1.479 1.4278 1.4232 1.4354 1.0943 1.3925 1.0944 1.4131 1.4811 1.4161 1.4372 1.0948 1.4228 1.0941 1.4458 1.4794 1.3967 1.3921 1.0919 1.0917 1.4008 1.0964 1.4469 1.0961 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 1 1 3 3 4 1 1 2 2 6 2 2 5 4 4 7 3 3 9 5 5 8 7 7 11 5 5 6 4 4 13 8 8 12 11 11 15 8 8 10 7 7 15 12 12 14 12 12 18 11 11 18 16 16 17 15 15 21 16 16 21 19 19 20 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 22 4 22 22 6 23 6 23 23 5 10 10 7 9 9 9 24 24 8 14 14 11 13 13 6 25 25 13 26 26 12 17 17 15 16 16 10 27 27 15 28 28 14 19 19 18 20 20 18 29 29 17 30 30 21 31 31 21 32 32 20 33 33 142.4619 105.7405 108.8903 114.0119 110.9279 141.6503 105.6979 106.9422 115.3387 112.022 107.0777 129.8655 122.1844 118.5096 120.2229 121.2433 107.5037 128.0215 123.1462 118.1658 121.8224 120.0027 118.151 119.9626 121.8864 124.2795 117.5331 118.1112 120.0639 118.946 120.986 118.9277 134.7769 106.2954 124.7259 110.3797 124.8925 121.0871 118.6624 120.2492 121.3929 120.1536 118.4479 116.7954 116.0464 127.1582 105.9639 117.8208 136.2148 108.9014 125.5883 125.5103 108.4595 125.4091 126.1314 119.8028 120.121 120.0762 118.7958 121.975 119.2292 122.6415 119.0832 118.2753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 22 22 1 1 3 3 22 22 1 1 2 2 23 23 2 2 10 10 2 2 5 5 4 4 9 9 4 4 7 7 3 3 24 24 5 5 14 14 5 5 8 8 7 7 13 13 7 7 11 11 4 4 26 26 8 8 17 17 8 8 12 12 11 11 16 16 11 11 15 15 7 7 28 28 12 12 14 14 12 12 20 20 12 12 18 18 11 11 29 29 15 15 31 31 16 16 32 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 10 10 10 10 7 7 7 7 9 9 9 9 9 9 9 9 8 8 8 8 14 14 14 14 11 11 11 11 13 13 13 13 13 13 13 13 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 6 23 6 23 5 10 5 10 5 10 9 24 9 24 9 24 7 9 7 9 13 26 13 26 8 14 8 14 6 25 6 25 5 25 5 25 11 13 11 13 15 28 15 28 12 17 12 17 10 27 10 27 8 27 8 27 15 16 15 16 18 29 18 29 14 19 14 19 18 20 18 20 12 19 12 19 21 31 21 31 17 30 17 30 21 32 21 32 16 30 16 30 20 33 20 33 19 33 19 79.4771 -45.8293 -44.976 -170.2823 -118.7425 71.9859 -51.9973 138.7311 74.254 -95.0176 -115.1971 77.8065 -51.4853 141.5183 75.8018 -91.1946 -171.3102 6.9254 -1.0297 177.2059 169.8449 -10.8824 1.9822 -178.7452 -0.1284 -179.0285 -178.3452 2.7547 16.8601 -166.3803 -164.9534 11.8063 7.1485 -169.5938 174.9259 -1.8164 -179.5658 0.3578 -0.645 179.2786 179.5637 0.4322 0.6834 -178.448 0.1254 -179.9531 -179.7966 0.1248 0.5712 -179.85 -179.5081 0.0707 -1.7227 178.7051 179.0197 -0.5525 0.3945 179.9165 -179.5474 -0.0254 -179.9828 0.0893 -0.0544 -179.9823 -0.3705 179.5713 -179.8242 0.1176 0.0901 -179.7013 179.6111 -0.1803 -0.1842 179.8814 178.9616 -0.9728 0.0373 -179.9978 179.9721 -0.063 -0.1234 179.9458 179.61 -0.3208 0.0837 179.9866 -179.6265 0.2764 0.1103 -179.9595 -179.9618 -0.0316 -0.1272 179.9496 179.9078 -0.0153 0.0639 179.9876 -179.8417 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 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0.41082 0.94322 0.92661 0.78334 -0.06330 -0.04789 0.21399 1.17408 0.81348 0.74908 0.40535 0.94954 0.94985 0.82885 0.11714 0.17134 0.21863 1.17432 0.81394 0.75137 0.54454 0.93194 0.94336 0.76015 0.13879 0.16274 0.24014 1.17433 0.81384 0.74754 0.60519 0.92513 0.94018 0.75195 0.24674 0.27059 0.25092 1.17424 0.81371 0.75921 0.35104 0.93884 0.94815 0.77548 -0.24211 -0.38039 0.19043 1.17427 0.81368 0.76098 0.35341 0.94873 0.92800 0.77852 -0.21677 -0.18996 0.20063 1.17433 0.81398 0.75138 0.52547 0.91894 0.93927 0.77961 0.03764 0.18297 0.24650 1.17433 0.81398 0.75045 0.53079 0.95391 0.90588 0.78142 0.17744 0.10882 0.25150 1.17436 0.81397 0.75383 0.55736 0.92245 0.94722 0.74921 0.12626 0.19788 0.24627 1.17436 0.81395 0.75607 0.56182 0.96097 0.93158 0.73537 0.18391 0.09017 0.23345 1.17438 0.81411 0.75561 0.51023 0.92945 0.92993 0.75874 0.06497 0.04767 0.24706 0.51417 0.22983 0.51480 0.25152 0.51971 0.24405 0.51975 0.24428 0.51901 0.22146 0.52018 0.23256 0.52029 0.23556 0.52178 0.22991 0.52022 0.22019 0.51984 0.22912 0.52046 0.22383 0.51927 0.24879 -2.1421 1.3696 0.6901 2.6345 -121.5858 -104.9983 -124.2684 1.6438 4.4754 0.6590 -4.6350 11.9525 -7.3175 1.6438 4.4754 0.6590 -177.0230 -4.1588 -1.5706 -7.7314 28.0744 15.2615 16.9935 -0.0777 3.8192 -3.6864 -6992.5288 -1505.3638 -199.4529 65.7157 140.0237 -27.9879 14.4836 -15.0499 -5.6699 -1301.0602 -1211.9318 -349.0833 -17.2152 10.5077 0.8546 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 0 256.21339999999987 AuxInfo=1/0/N:21,20,19,18,17,13,10,9,6,14,16,15,8,5,11,4,7,3,12,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:33OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s5s6;s4;s8;s11;s8s10;s7;s12s14;s12;s11;s16s17;s15;s16;s19s20;s2;s3;s6;s9;s10;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.523049 0.000000 1.529962 1.489475 0.000000 2.860923 1.498541 2.430934 0.000000 3.709401 2.361189 2.694873 1.436960 0.000000 2.862995 2.403173 1.501184 3.024390 2.551449 0.000000 5.115425 3.738408 4.117354 2.492141 1.462693 3.857117 0.000000 5.690283 4.319314 4.990883 2.847010 2.523767 5.068028 1.479047 0.000000 3.666995 2.639675 2.330745 2.544498 1.497675 1.387699 2.579721 3.912464 0.000000 3.810819 2.646951 3.723530 1.423437 2.503997 4.445444 2.894511 2.462455 3.864855 0.000000 7.109021 5.738326 6.357373 4.270109 3.813736 6.317752 2.489859 1.423217 5.068869 3.769709 0.000000 7.858919 6.475656 6.890415 5.095484 4.267756 6.562475 2.805361 2.442954 5.220959 4.905106 1.413105 0.000000 5.128352 3.873048 4.804865 2.439511 2.886751 5.272192 2.523627 1.435427 4.383346 1.392505 2.498858 3.773349 0.000000 6.195952 4.879580 4.993041 3.814197 2.525991 4.354141 1.427831 2.517595 2.993732 4.321890 2.864583 2.417953 3.823381 0.000000 7.526561 6.179519 6.369092 4.977513 3.831941 5.774508 2.485898 2.909373 4.416376 5.186305 2.506413 1.416110 4.344517 1.422840 0.000000 9.245415 7.863272 8.309198 6.449720 5.695405 7.995368 4.235119 3.673353 6.651098 6.098040 2.340280 1.437203 4.837169 3.780153 2.529702 0.000000 8.241496 6.911177 7.636221 5.424450 5.192157 7.725014 3.944705 2.681180 6.513019 4.619397 1.481119 2.316272 3.229030 4.306479 3.691875 2.330369 0.000000 9.419678 8.060913 8.681444 6.583556 6.133854 8.601585 4.750045 3.745326 7.312699 5.917946 2.338230 2.328895 4.543750 4.710336 3.704179 1.479408 1.392053 0.000000 8.755018 7.447344 7.499442 6.335733 5.093816 6.722018 3.855249 4.347816 5.404345 6.624153 3.769578 2.427700 5.783054 2.569028 1.445798 2.875605 4.703720 4.314418 0.000000 10.224056 8.849386 9.160880 7.504340 6.570977 8.664373 5.123932 4.856879 7.306534 7.317235 3.635281 2.426912 6.123007 4.316482 2.900052 1.396674 3.715612 2.668850 2.498469 0.000000 9.978990 8.640326 8.776735 7.428589 6.290081 8.076777 4.941774 5.101829 6.742988 7.517804 4.169480 2.764407 6.496903 3.811651 2.462867 2.447699 4.690865 3.904886 1.400790 1.446941 0.000000 2.109286 1.103441 2.184885 2.155107 2.745607 2.583684 4.063004 4.710850 2.798740 3.212696 6.085850 6.755708 4.348440 5.099392 6.399893 8.138224 7.271474 8.382035 7.614393 9.079732 8.822284 0.000000 2.114223 2.200142 1.102790 2.649553 2.891258 2.170527 4.133105 4.910911 2.751629 3.758649 6.218020 6.759146 4.730943 4.994242 6.293970 8.137250 7.449407 8.480101 7.420823 8.994700 8.652098 3.130505 0.000000 3.562818 3.392546 2.340469 4.118611 3.555463 1.095050 4.750307 6.050537 2.187832 5.540262 7.235407 7.339222 6.343887 5.012636 6.406788 8.754622 8.673694 9.471744 7.185684 9.301485 8.574512 3.429550 2.920621 0.000000 4.719170 3.704581 3.353359 3.501584 2.226174 2.134096 2.785609 4.247490 1.094334 4.714679 5.183256 5.040997 5.001796 2.649570 4.002731 6.420622 6.661679 7.276346 4.760106 6.885026 6.143770 3.716803 3.716468 2.502727 0.000000 3.776261 2.926801 4.105846 2.175297 3.480730 5.073305 3.988570 3.460100 4.718860 1.094434 4.664749 5.890526 2.169345 5.416137 6.258822 7.004656 5.304189 6.662715 7.700827 8.274557 8.554910 3.483257 4.149544 6.151321 5.647318 0.000000 5.955134 4.792832 5.785462 3.435424 3.981554 6.343701 3.508946 2.183274 5.478152 2.161887 2.723649 4.127276 1.094832 4.697202 4.976664 4.925139 2.910808 4.301362 6.369447 6.293058 6.890504 5.256397 5.662916 7.422051 6.080758 2.507512 0.000000 6.179277 4.976230 4.838322 4.188555 2.764652 3.917922 2.192043 3.512844 2.637610 4.978800 3.958475 3.409321 4.711163 1.094061 2.168989 4.683899 5.395522 5.732916 2.823771 4.995959 4.206601 5.125279 4.903948 4.372962 1.953679 6.053896 5.659911 0.000000 8.295238 7.032685 7.877561 5.570379 5.615339 8.151858 4.546203 3.121418 7.033124 4.530432 2.295308 3.369359 3.174875 5.151679 4.703187 3.387863 1.091940 2.212683 5.779575 4.751511 5.777575 7.422017 7.680730 9.158318 7.321170 5.010665 2.504023 6.244779 0.000000 10.424329 9.078989 9.731638 7.595424 7.207103 9.686298 5.836167 4.779507 8.402547 6.837778 3.397022 3.383174 5.447448 5.785828 4.717526 2.291697 2.218471 1.091659 5.159556 3.121186 4.514916 9.400980 9.509134 10.562002 8.363941 7.502181 5.051335 6.792249 2.669999 0.000000 8.843117 7.607100 7.496112 6.658798 5.305998 6.543100 4.276217 5.054953 5.307689 7.153684 4.694832 3.432767 6.475777 2.861431 2.209803 3.971618 5.740816 5.408724 1.096355 3.486140 2.168756 7.724837 7.458673 6.846736 4.496682 8.246659 7.172415 2.678600 6.802059 6.253145 0.000000 11.283305 9.906313 10.240213 8.538572 7.647354 9.759919 6.193689 5.826837 8.402539 8.270675 4.524057 3.443163 7.021869 5.412593 3.995316 2.184874 4.312849 3.046629 3.472511 1.096147 2.200939 10.136857 10.053569 10.393490 7.973524 9.188802 7.076808 6.075235 5.252657 3.115751 4.364373 0.000000 10.904215 9.588432 9.647583 8.429443 7.233311 8.852028 5.937442 6.182936 7.549978 8.581936 5.264227 3.860313 7.585774 4.716279 3.453686 3.428681 5.727324 4.830453 2.157708 2.190221 1.095932 9.742212 9.526141 9.255736 6.852197 9.628500 7.985999 4.938889 6.804854 5.300904 2.482955 2.501361 0.000000 0.8232861 0.1893488 0.1551867 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 10006 LenP2D= 33191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.22D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -843.017926772603 -843.083608515862 -0.065681743259 -843.104468016444 -0.020859500582 -842.980252113954 0.124215902490 -843.234683370265 -0.254431256310 -843.241601091544 -0.006917721279 -843.245622006065 -0.004020914521 -843.246185593052 -0.000563586987 -843.246227617245 -0.000042024193 -843.246230680904 -0.000003063659 -843.246377368047 -0.000146687143 -843.246377227834 0.000000140213 -843.246377541101 -0.000000313267 -843.246377757605 -0.000000216503 -843.246377857525 -0.000000099920 -843.246377860822 -0.000000003297 -843.246377860899 -0.000000000077 -843.246377860978 -0.000000000079 -843.246377860998 -0.000000000020 -843.246377861 19 8.406337062389e+02 -4.910311427285e+03 1.751687309769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.42751488e-01 5.38853156e-01 2.71500772e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.065344883 -0.023102782 -0.008308036 -0.051328155 0.001644596 0.006258037 -0.038265606 0.010940184 -0.009202844 0.010904188 0.015075724 -0.009275827 0.038452819 0.012313085 0.008482829 0.043036844 0.030222608 0.016064648 -0.013584673 0.019763681 0.002367060 -0.003594762 -0.015540644 -0.000510501 -0.019033630 -0.027349904 -0.002150338 -0.016341512 -0.022377728 0.000786133 0.013331660 -0.026202748 -0.000317240 0.017316760 0.016436286 0.002006927 0.014474419 -0.016140172 -0.000069749 0.011797788 0.008017871 0.001715521 0.017265247 0.003153398 0.000660703 -0.052940673 -0.008968243 -0.003416139 0.034528750 -0.019552770 0.001289722 -0.034901991 0.001831656 -0.002014804 -0.021249528 0.017493602 -0.000680548 -0.011091623 -0.013341777 -0.001153933 0.015763364 0.024139862 0.001850655 0.002551550 0.006988059 0.007469309 -0.008648747 -0.009251210 -0.008934657 0.001598394 0.013032050 0.001436071 -0.005127553 0.008576802 -0.002220337 0.004359710 -0.003615452 -0.000178163 -0.005250996 -0.002704925 -0.000768709 0.005152381 0.004278596 -0.000042591 0.002820843 -0.009672747 -0.000189666 -0.008116894 -0.005770149 -0.000685184 0.001477376 0.006433508 0.000271020 -0.007481706 -0.001444455 -0.000511735 -0.003218925 0.004694140 -0.000027635 0.065344883 0.016873935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.299749300185 -843.299759452348 -0.000010152163 -843.299756182762 0.000003269587 -843.299759916913 -0.000003734151 -843.299759999852 -0.000000082939 -843.299760018618 -0.000000018767 -843.299760020563 -0.000000001944 -843.299760020645 -0.000000000082 -843.299760020672 -0.000000000027 -843.299760020680 -0.000000000008 -843.299760021 10 8.390820432712e+02 -4.861453181840e+03 1.728168144525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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-0.15031 0.75291 -0.05699 -0.02528 -0.03167 -0.05613 0.02297 0.06653 0.01229 0.01545 0.00491 -0.01529 0.02159 0.02662 -0.01748 0.01585 -0.07257 -0.05144 -0.01338 0.00786 0.07161 0.05684 0.02737 -0.00259 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 1.13281 0.85882 0.98996 0.94517 0.97367 1.02260 1.27819 0.29849 0.34076 0.38461 1.17428 0.81399 0.73778 0.61103 0.78146 0.90259 0.90845 0.08947 0.17096 0.11987 1.17432 0.81408 0.74308 0.58494 0.77635 0.87511 0.93012 0.12178 0.07063 0.10775 1.17439 0.81377 0.75363 0.44526 0.88145 0.92328 0.77366 -0.14108 -0.13943 0.20747 1.17437 0.81377 0.74443 0.52928 0.90508 0.89492 0.78246 -0.08525 -0.06488 0.22993 1.17449 0.81406 0.75559 0.56171 0.89284 0.91134 0.75597 0.06655 0.10569 0.21142 1.17435 0.81370 0.74620 0.50849 0.91046 0.90812 0.77468 -0.10344 -0.25367 0.22085 1.17435 0.81373 0.75132 0.49925 0.93113 0.90651 0.76351 -0.16588 -0.31081 0.20809 1.17441 0.81400 0.75271 0.53667 0.92246 0.90342 0.76834 0.01928 0.13865 0.24422 1.17437 0.81399 0.75011 0.56966 0.93536 0.93029 0.75410 0.13718 0.15879 0.23910 1.17432 0.81368 0.75090 0.46212 0.92621 0.91251 0.77550 -0.06409 -0.04248 0.22271 1.17421 0.81360 0.74247 0.51056 0.91887 0.92787 0.81047 0.10685 0.13727 0.23016 1.17436 0.81397 0.75202 0.56152 0.92800 0.93515 0.75312 0.14840 0.15196 0.24248 1.17435 0.81385 0.74706 0.60841 0.92090 0.93663 0.75406 0.26121 0.24365 0.25480 1.17432 0.81376 0.75539 0.41437 0.92647 0.92956 0.76746 -0.24549 -0.37843 0.19919 1.17436 0.81378 0.75835 0.40678 0.92374 0.91395 0.76826 -0.20196 -0.18982 0.20996 1.17441 0.81404 0.75102 0.55497 0.89722 0.92964 0.76886 0.04244 0.17929 0.25724 1.17441 0.81406 0.75039 0.55625 0.93622 0.88793 0.77125 0.17436 0.09837 0.26039 1.17440 0.81400 0.75408 0.56210 0.91875 0.93554 0.74686 0.12748 0.18534 0.24905 1.17442 0.81401 0.75464 0.58843 0.95123 0.91282 0.72984 0.18082 0.07568 0.23988 1.17442 0.81414 0.75526 0.51903 0.92778 0.91509 0.75582 0.05101 0.05602 0.25017 0.50779 0.23906 0.50787 0.24074 0.51100 0.24413 0.51821 0.26202 0.51425 0.22745 0.51616 0.23615 0.51772 0.24997 0.51471 0.24343 0.51341 0.23362 0.51514 0.23950 0.51508 0.23486 0.51543 0.26047 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.225079 -0.309876 -0.198157 0.307605 0.075876 -0.249654 0.300252 0.428808 -0.274175 -0.462933 0.068616 -0.372337 -0.460990 -0.714923 0.643399 0.422601 -0.369119 -0.423629 -0.467590 -0.421783 -0.218744 0.253147 0.251385 0.244866 0.219777 0.258299 0.247689 0.232313 0.241866 0.252971 0.245355 0.250061 0.224104 0.00000 -1.22634379e+00 6.03080500e-01 9.43491121e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1171 1.5329 0.2398 3.4818 -128.7713 -102.1621 -125.7402 3.0788 1.7674 -0.0228 -9.8801 16.7291 -6.8490 3.0788 1.7674 -0.0228 -241.3186 0.6878 -2.6904 -3.8230 37.1774 3.1973 16.9909 0.3074 0.7048 -5.2432 -7543.3607 -1563.8732 -175.3269 77.1591 46.6060 -39.8517 2.6920 -19.8398 -13.2092 -1308.4385 -1252.1824 -367.9396 -23.1147 0.6966 -12.1289 0 -843.29976 4.976E-9 6.868E-5 -7.3456075,12.4376975,-5.09209,2.2890065,1.314019,-0.0169293 C01 [X(C20H12O1)] -1.2263438 0.6030805 0.0943491 @ -0.000097521 -0.000156008 0.000161926 0.000267633 0.000093693 -0.000030357 -0.000180697 0.000058298 -0.000253598 -0.000029658 -0.000184854 0.000032668 0.000061436 0.000019025 0.000018151 0.000120775 0.000112971 0.000001399 -0.000077197 0.000058608 -0.000006775 -0.000035758 -0.000018355 -0.000014904 -0.000062749 -0.000058898 0.000037919 -0.000065027 0.000001287 -0.000017953 -0.000025289 -0.000030393 -0.000026649 0.000147029 0.000133328 0.000007796 0.000071649 0.000028663 0.000009090 0.000002480 -0.000021712 0.000006696 -0.000009135 -0.000103014 -0.000001659 -0.000151430 -0.000072325 0.000011949 0.000000704 0.000057266 0.000042837 0.000052011 0.000043621 -0.000033069 -0.000075123 0.000018253 0.000001247 0.000045220 -0.000061830 0.000005020 0.000059405 0.000052166 -0.000000572 -0.000050988 -0.000016697 -0.000014895 0.000051137 0.000036402 0.000063903 -0.000028696 -0.000012542 0.000014682 0.000013793 -0.000006730 -0.000011329 0.000015714 0.000023332 0.000013971 -0.000026526 0.000009273 -0.000015052 0.000000278 -0.000010847 0.000004396 -0.000018572 0.000007795 0.000000119 0.000013875 -0.000000120 -0.000004811 0.000013748 -0.000008420 0.000000214 0.000004422 0.000021639 -0.000000138 -0.000006944 -0.000012879 -0.000002223 256.21339999999987 AuxInfo=1/0/N:21,20,19,18,17,13,10,9,6,14,16,15,8,5,11,4,7,3,12,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:33OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s5s6;s4;s8;s11;s8s10;s7;s12s14;s12;s11;s16s17;s15;s16;s19s20;s2;s3;s6;s9;s10;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000148349 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C20H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:21,20,19,18,17,13,10,9,6,14,16,15,8,5,11,4,7,3,12,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:33OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s5s6;s4;s8;s11;s8s10;s7;s12s14;s12;s11;s16s17;s15;s16;s19s20;s2;s3;s6;s9;s10;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11287.inp" -scrdir="/scratch/" chk=000148349-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000302 0.000070 0.013327 0.003068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.330982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1450.9032034322 234 552 234 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:21,20,19,18,17,13,10,9,6,14,16,15,8,5,11,4,7,3,12,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:33OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s5s6;s4;s8;s11;s8s10;s7;s12s14;s12;s11;s16s17;s15;s16;s19s20;s2;s3;s6;s9;s10;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.523050 0.000000 1.529962 1.489474 0.000000 2.860924 1.498542 2.430934 0.000000 3.709401 2.361189 2.694874 1.436960 0.000000 2.862996 2.403173 1.501184 3.024391 2.551449 0.000000 5.115425 3.738408 4.117354 2.492140 1.462693 3.857116 0.000000 5.690284 4.319315 4.990884 2.847010 2.523767 5.068029 1.479048 0.000000 3.666995 2.639675 2.330745 2.544498 1.497676 1.387699 2.579721 3.912464 0.000000 3.810819 2.646951 3.723530 1.423436 2.503996 4.445444 2.894511 2.462456 3.864855 0.000000 7.109021 5.738326 6.357373 4.270108 3.813735 6.317751 2.489859 1.423216 5.068869 3.769709 0.000000 7.858920 6.475656 6.890415 5.095484 4.267756 6.562475 2.805362 2.442954 5.220959 4.905106 1.413105 0.000000 5.128352 3.873047 4.804865 2.439511 2.886750 5.272192 2.523627 1.435427 4.383345 1.392505 2.498858 3.773349 0.000000 6.195952 4.879580 4.993041 3.814197 2.525991 4.354140 1.427832 2.517596 2.993732 4.321890 2.864584 2.417954 3.823382 0.000000 7.526562 6.179520 6.369092 4.977513 3.831942 5.774508 2.485899 2.909373 4.416376 5.186305 2.506414 1.416111 4.344518 1.422841 0.000000 9.245416 7.863272 8.309199 6.449720 5.695405 7.995368 4.235120 3.673353 6.651099 6.098041 2.340281 1.437203 4.837170 3.780154 2.529702 0.000000 8.241497 6.911178 7.636222 5.424450 5.192157 7.725014 3.944706 2.681180 6.513019 4.619398 1.481120 2.316272 3.229031 4.306480 3.691876 2.330369 0.000000 9.419678 8.060913 8.681445 6.583556 6.133854 8.601585 4.750046 3.745325 7.312699 5.917947 2.338231 2.328895 4.543750 4.710336 3.704179 1.479407 1.392053 0.000000 8.755018 7.447344 7.499442 6.335733 5.093816 6.722018 3.855249 4.347816 5.404345 6.624153 3.769578 2.427700 5.783054 2.569029 1.445798 2.875605 4.703721 4.314417 0.000000 10.224057 8.849386 9.160881 7.504339 6.570977 8.664373 5.123933 4.856879 7.306534 7.317235 3.635282 2.426912 6.123007 4.316483 2.900052 1.396674 3.715612 2.668850 2.498468 0.000000 9.978991 8.640327 8.776736 7.428589 6.290082 8.076777 4.941775 5.101829 6.742989 7.517804 4.169481 2.764407 6.496904 3.811652 2.462867 2.447699 4.690865 3.904885 1.400790 1.446940 0.000000 2.109287 1.103441 2.184885 2.155107 2.745607 2.583684 4.063004 4.710850 2.798740 3.212695 6.085849 6.755708 4.348440 5.099392 6.399893 8.138224 7.271475 8.382035 7.614393 9.079732 8.822284 0.000000 2.114223 2.200142 1.102790 2.649554 2.891259 2.170528 4.133105 4.910912 2.751630 3.758649 6.218020 6.759146 4.730943 4.994242 6.293971 8.137250 7.449407 8.480101 7.420824 8.994700 8.652099 3.130505 0.000000 3.562817 3.392546 2.340468 4.118611 3.555463 1.095050 4.750306 6.050537 2.187832 5.540262 7.235407 7.339222 6.343886 5.012636 6.406788 8.754622 8.673694 9.471744 7.185685 9.301485 8.574512 3.429550 2.920621 0.000000 4.719170 3.704581 3.353359 3.501584 2.226175 2.134096 2.785608 4.247490 1.094334 4.714678 5.183256 5.040997 5.001796 2.649569 4.002731 6.420622 6.661680 7.276346 4.760106 6.885026 6.143770 3.716803 3.716468 2.502728 0.000000 3.776261 2.926801 4.105846 2.175297 3.480730 5.073305 3.988570 3.460100 4.718860 1.094434 4.664748 5.890526 2.169345 5.416137 6.258822 7.004656 5.304189 6.662715 7.700827 8.274557 8.554909 3.483257 4.149544 6.151320 5.647317 0.000000 5.955134 4.792831 5.785462 3.435423 3.981554 6.343700 3.508946 2.183274 5.478152 2.161887 2.723649 4.127276 1.094832 4.697202 4.976664 4.925140 2.910808 4.301363 6.369448 6.293058 6.890504 5.256397 5.662916 7.422051 6.080758 2.507512 0.000000 6.179277 4.976230 4.838321 4.188555 2.764652 3.917921 2.192043 3.512844 2.637610 4.978800 3.958475 3.409321 4.711163 1.094060 2.168989 4.683899 5.395522 5.732916 2.823772 4.995959 4.206602 5.125279 4.903948 4.372962 1.953679 6.053895 5.659910 0.000000 8.295239 7.032685 7.877562 5.570379 5.615340 8.151858 4.546204 3.121418 7.033125 4.530432 2.295308 3.369359 3.174875 5.151680 4.703188 3.387863 1.091940 2.212684 5.779575 4.751511 5.777575 7.422017 7.680731 9.158318 7.321170 5.010665 2.504024 6.244779 0.000000 10.424330 9.078989 9.731638 7.595424 7.207103 9.686298 5.836167 4.779507 8.402548 6.837779 3.397022 3.383174 5.447448 5.785828 4.717526 2.291696 2.218471 1.091659 5.159556 3.121187 4.514916 9.400980 9.509135 10.562002 8.363942 7.502180 5.051336 6.792249 2.669999 0.000000 8.843117 7.607100 7.496112 6.658797 5.305998 6.543100 4.276217 5.054953 5.307689 7.153684 4.694832 3.432767 6.475777 2.861431 2.209802 3.971618 5.740816 5.408723 1.096355 3.486140 2.168757 7.724837 7.458673 6.846736 4.496682 8.246659 7.172415 2.678600 6.802059 6.253145 0.000000 11.283305 9.906313 10.240213 8.538571 7.647354 9.759918 6.193689 5.826836 8.402538 8.270675 4.524057 3.443163 7.021869 5.412593 3.995316 2.184873 4.312849 3.046628 3.472510 1.096147 2.200939 10.136857 10.053569 10.393490 7.973524 9.188802 7.076808 6.075235 5.252657 3.115751 4.364373 0.000000 10.904216 9.588432 9.647584 8.429443 7.233311 8.852028 5.937442 6.182936 7.549978 8.581937 5.264227 3.860314 7.585774 4.716280 3.453686 3.428682 5.727325 4.830453 2.157708 2.190221 1.095932 9.742213 9.526142 9.255737 6.852197 9.628500 7.985999 4.938889 6.804855 5.300905 2.482955 2.501361 0.000000 C20H12O 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 0 256.21339999999987 AuxInfo=1/0/N:21,20,19,18,17,13,10,9,6,14,16,15,8,5,11,4,7,3,12,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:33OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s5s6;s4;s8;s11;s8s10;s7;s12s14;s12;s11;s16s17;s15;s16;s19s20;s2;s3;s6;s9;s10;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8232861 0.1893488 0.1551867 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 10006 LenP2D= 33191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.22D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -843.107506059494 -843.174981036317 -0.067474976824 -843.210065665381 -0.035084629063 -842.787620670915 0.422444994466 -843.254340708724 -0.466720037809 -843.297508717228 -0.043168008505 -843.299407608266 -0.001898891038 -843.299561832502 -0.000154224235 -843.299606293440 -0.000044460939 -843.299612785027 -0.000006491587 -843.299768432700 -0.000155647673 -843.299768728579 -0.000000295879 -843.299768626911 0.000000101668 -843.299768820185 -0.000000193274 -843.299768834204 -0.000000014019 -843.299768834859 -0.000000000655 -843.299768834967 -0.000000000108 -843.299768834994 -0.000000000027 -843.299768835004 -0.000000000010 -843.299768835 19 8.390820197412e+02 -4.861453075567e+03 1.728168083559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500006. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 1.73D+03 2.06D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 3.35D+02 3.16D+00. 99 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 2.43D+00 1.14D-01. 99 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.19D-03 2.77D-03. 87 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 2.86D-07 4.03D-05. 19 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 3.56D-11 3.54D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 5.71D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 504 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.970 1.496 248.003 -0.912 0.044 91.119 904.775 -3.462 663.283 -2.361 -1.280 150.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2973.300S 2017-07-23T03:53:11.000+02:00 -18.78860 -9.95589 -9.95487 -9.93852 -9.93755 -9.93738 -9.93470 -9.93270 -9.92812 -9.92647 -9.92637 -9.92341 -9.92260 -9.92106 -9.92105 -9.91994 -9.91742 -9.91601 -9.91044 -9.90899 -9.89774 -0.96189 -0.82515 -0.80182 -0.76220 -0.75761 -0.73859 -0.69723 -0.69137 -0.65824 -0.65608 -0.63053 -0.59786 -0.58282 -0.55787 -0.55341 -0.52985 -0.51981 -0.50756 -0.48570 -0.46941 -0.45213 -0.44781 -0.43299 -0.42222 -0.41523 -0.40730 -0.40183 -0.39080 -0.38145 -0.37630 -0.37495 -0.36839 -0.35842 -0.35009 -0.34154 -0.33725 -0.32867 -0.32090 -0.30527 -0.30156 -0.29662 -0.28483 -0.27924 -0.24866 -0.23470 -0.22524 -0.21778 -0.20352 -0.18649 -0.12307 -0.08251 -0.05473 -0.02881 -0.01467 -0.00332 0.00986 0.01063 0.04520 0.07955 0.08983 0.09427 0.09916 0.10940 0.11256 0.11571 0.12124 0.12694 0.13392 0.13857 0.14356 0.15542 0.16041 0.16631 0.17860 0.18141 0.18581 0.19421 0.20772 0.21399 0.21746 0.22528 0.23176 0.24183 0.24638 0.24962 0.25201 0.26586 0.27136 0.27570 0.28121 0.29089 0.29355 0.30543 0.30811 0.31169 0.31397 0.31757 0.31915 0.32327 0.32981 0.33325 0.34074 0.34373 0.34393 0.35062 0.35494 0.35797 0.36178 0.36701 0.37291 0.37691 0.38158 0.38583 0.38773 0.39810 0.40116 0.40865 0.41505 0.41981 0.42192 0.42549 0.43371 0.43735 0.45066 0.46110 0.46629 0.47950 0.48639 0.50377 0.51272 0.52163 0.53595 0.54257 0.55472 0.56497 0.57332 0.58303 0.58954 0.60093 0.61044 0.61411 0.61577 0.62398 0.62767 0.63858 0.64657 0.66282 0.69926 0.70506 0.72280 0.74262 0.77304 0.79796 0.80583 0.83297 0.85490 0.87682 0.89440 0.90390 0.91197 0.92635 0.93710 0.94527 0.95913 0.96181 0.97732 0.99267 0.99704 1.00302 1.00891 1.02153 1.07030 1.10556 1.12652 1.14207 1.15353 1.16641 1.17333 1.17789 1.20996 1.23436 1.24349 1.26407 1.27948 1.30548 1.30990 1.35446 1.37620 1.43212 1.44214 1.45661 1.63759 22.24094 22.43652 22.47774 22.50423 22.52979 22.55223 22.58260 22.58731 22.61480 22.61854 22.65080 22.67768 22.69497 22.70995 22.71789 22.74835 22.75603 22.77871 22.79767 22.84768 41.49223 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.225084 -0.309868 -0.198152 0.307597 0.075881 -0.249653 0.300234 0.428777 -0.274172 -0.462921 0.068616 -0.372306 -0.460965 -0.714932 0.643415 0.422577 -0.369113 -0.423639 -0.467597 -0.421780 -0.218745 0.253148 0.251383 0.244861 0.219779 0.258300 0.247688 0.232307 0.241870 0.252975 0.245356 0.250058 0.224102 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 C C C C C C C C C C C C C C C C C C C C -0.225084 -0.056719 0.053231 0.307597 0.075881 -0.004791 0.300234 0.428777 -0.054393 -0.204620 0.068616 -0.372306 -0.213277 -0.482626 0.643415 0.422577 -0.127242 -0.170664 -0.222241 -0.171722 0.005357 0.00000 -1.21895065e+00 -6.18546358e-01 -9.03704272e-02 4.04970260e+02 1.49616784e+00 2.48003029e+02 -9.12245538e-01 4.44864623e-02 9.11194852e+01 -5.4354 -0.0007 -0.0002 0.0006 2.9861 5.1890 54.5929 58.1472 120.8643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.5861 58.1429 120.8638 145.0708 168.9143 214.3600 248.5759 256.2840 282.2217 285.3035 330.4934 377.4312 390.8258 419.9393 457.2287 472.5559 481.3378 496.3263 512.9301 548.5926 562.6226 584.6938 608.0036 611.1573 643.9789 653.7321 681.6808 692.9378 720.9745 745.5256 764.9591 769.2069 790.8083 797.1655 818.6169 824.8820 841.1186 858.8909 861.5564 907.6199 916.5486 934.6871 939.6744 941.3686 975.9083 983.6727 984.1002 1016.2775 1020.9506 1026.5331 1047.6433 1078.6146 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