Gaussian 09 GINC-KIMIK2073 CBGUSER 000108184 EM64L-G09RevD.01 31-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 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,15,12,13,9,10,7,8,6,5,4,3,2,1/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/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s10;s11s12;s13;s12;s15s16;s13;s15;s18;s19s20;s4;s5;s6;s8;s11;s2;s14;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20476.inp" -scrdir="/scratch/" chk=000108184.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108184 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 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 4 5 6 27 8 29 5 6 22 7 23 8 24 9 10 9 25 11 12 13 14 26 14 16 15 18 28 17 19 17 30 31 20 32 21 33 21 34 35 1.428 1.4372 1.4266 0.9725 1.4259 0.9723 1.5107 1.4938 1.0808 1.5142 1.0867 1.5343 1.0964 1.4266 1.4551 1.5186 1.097 1.391 1.428 1.4712 1.3822 1.0866 1.3983 1.3946 1.4255 1.4216 1.0892 1.3895 1.4064 1.3841 1.0893 1.0885 1.401 1.081 1.387 1.0891 1.3812 1.0863 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 9 3 3 3 6 6 9 7 7 8 7 7 12 9 9 14 10 10 14 10 10 15 11 11 12 13 13 17 12 12 17 15 15 16 13 13 20 15 15 21 18 18 21 19 19 20 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 27 29 6 22 6 22 22 7 23 7 23 23 4 8 24 8 24 24 9 10 10 6 9 25 9 25 25 8 11 11 12 13 13 14 26 26 14 16 16 15 18 18 12 28 28 17 19 19 17 30 30 16 31 31 20 32 32 21 33 33 21 34 34 20 35 35 107.3708 108.7653 116.8966 118.5681 118.3791 119.0138 114.3602 116.9706 118.7445 119.735 113.6311 116.8487 111.0428 109.1702 107.3752 111.1212 108.8694 109.1705 116.1686 123.4646 120.3423 109.9129 107.7938 107.6363 113.6556 108.3482 109.331 121.212 120.7065 118.0644 115.7555 127.7557 116.4881 119.7821 120.8462 119.3694 122.0782 121.4994 116.4219 119.6758 126.0926 114.2246 121.2275 117.9237 120.8483 120.4238 121.9212 117.653 121.2472 120.8911 117.861 120.5981 121.0726 118.3234 123.5808 121.8849 114.5229 121.2199 120.6264 118.1525 120.0599 119.8167 120.1226 118.9655 120.4614 120.5693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 27 27 27 29 29 29 6 6 22 22 1 1 1 5 5 5 22 22 22 1 1 4 4 23 23 2 2 2 4 4 4 24 24 24 5 5 10 10 5 5 9 9 3 3 6 6 25 25 7 7 8 8 7 7 13 13 7 7 12 12 9 9 26 26 10 10 16 16 10 10 14 14 10 10 18 18 10 10 15 15 13 13 19 19 13 13 17 17 12 12 30 30 13 13 32 32 15 15 33 33 18 18 34 34 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 4 8 24 6 9 25 7 23 7 23 2 8 24 2 8 24 2 8 24 9 10 9 10 9 10 3 9 25 3 9 25 3 9 25 8 11 8 11 12 13 12 13 7 11 7 11 7 11 14 26 14 26 14 16 14 16 15 18 15 18 12 28 12 28 11 28 11 28 17 30 17 30 17 19 17 19 20 32 20 32 16 31 16 31 21 33 21 33 15 31 15 31 21 34 21 34 20 35 20 35 19 35 19 35 -58.1062 179.0394 60.806 -74.0796 50.2849 168.1139 0.8133 -144.0368 147.5033 2.6533 -20.6192 101.1024 -138.6293 -87.5209 34.2007 154.469 124.2945 -113.984 6.2844 -87.482 94.3193 -20.827 160.9742 122.9331 -55.2657 -166.4997 72.6016 -49.1357 70.6928 -50.2059 -171.9432 -49.397 -170.2957 67.9669 3.3858 -175.0828 -178.3553 3.1761 174.1996 -5.4896 -3.9272 176.3836 -89.4796 89.0283 32.6005 -148.8916 153.7899 -27.7022 -0.6478 178.8042 -179.1636 0.2885 2.4126 -177.3209 -177.862 2.4045 176.7409 -4.2795 -2.9463 176.0333 -0.9498 179.2971 179.59 -0.1631 -0.0167 179.7292 179.7296 -0.5245 -0.3447 179.3624 179.9074 -0.3854 1.4928 -179.0449 -177.603 1.8593 179.2693 -2.0257 -1.7029 177.0022 0.6675 179.7596 -178.8172 0.2749 -0.8544 179.5458 178.6222 -0.9776 -1.2838 179.5996 179.0005 -0.1161 0.4923 -179.8535 -178.2992 1.3551 -0.4883 -179.7901 179.1211 -0.1807 0.6673 179.9683 -178.9859 0.3152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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= 10741 LenP2D= 35454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.51D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00734 0.01074 0.01110 0.01320 0.01401 0.01543 0.01656 0.01729 0.01863 0.01907 0.01966 0.01994 0.02056 0.02129 0.02179 0.02198 0.02208 0.02215 0.02225 0.02243 0.02251 0.02273 0.02298 0.02518 0.02634 0.03342 0.04334 0.04907 0.05605 0.06558 0.06992 0.07793 0.10579 0.12554 0.14776 0.15074 0.15527 0.15965 0.15985 0.15992 0.15996 0.16000 0.16002 0.16110 0.16238 0.16822 0.17306 0.18620 0.19413 0.21915 0.22375 0.22543 0.22720 0.23331 0.23859 0.24266 0.24473 0.24654 0.24819 0.26348 0.27206 0.28652 0.29229 0.30154 0.31605 0.33300 0.34034 0.34357 0.34892 0.34903 0.34910 0.34985 0.35178 0.35217 0.35249 0.35409 0.35502 0.35860 0.36033 0.36773 0.38294 0.39528 0.40211 0.41274 0.42964 0.43474 0.44836 0.44999 0.45414 0.45916 0.46147 0.46975 0.47589 0.47973 0.48663 0.51125 0.52771 0.66225 RFO step: Lambda=-5.13898656D-07. 1 2 3 0.00146084 0.00000110 0.00000000 0.00000127 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.86269 2.93828 2.76200 1.88684 2.81799 1.87307 2.82857 2.90643 2.06942 2.82201 2.07252 2.92120 2.08350 2.68542 2.73227 2.87590 2.08274 2.68501 2.73499 2.78482 2.63550 2.06969 2.69747 2.73092 2.73780 2.71063 2.07120 2.72986 2.69975 2.60384 2.07107 2.07134 2.65168 2.06039 2.64376 2.07211 2.68640 2.07011 2.06963 1.86350 1.89981 1.98271 1.98145 2.05116 2.07919 2.05839 2.06214 1.93606 2.10561 2.06191 2.03053 1.94523 1.92222 1.87726 1.90414 1.92529 1.88883 2.03727 2.13177 2.10911 1.90352 1.94197 1.82428 1.98058 1.88614 1.92004 2.11668 2.09784 2.06746 2.04531 2.17980 2.05793 2.09417 2.07997 2.10818 2.10046 2.10539 2.07703 2.07423 2.16767 2.04018 2.11164 2.10206 2.06948 2.09985 2.09895 2.08333 2.11083 2.06245 2.10961 2.10509 2.06742 2.10989 2.12249 2.10521 2.05355 2.11410 2.06801 2.10083 2.10833 2.08219 2.09249 2.07813 2.10482 2.09967 0.29778 -1.81815 2.41021 -1.66115 0.53679 2.60841 -0.05393 -2.74835 2.62563 -0.06879 -0.24541 1.88102 -2.32955 -1.46189 0.66455 2.73716 2.13614 -2.02061 0.05200 -1.56386 1.68459 -0.35308 2.89538 2.34902 -0.68571 -2.86595 1.24175 -0.89253 1.27695 -0.89854 -3.03282 -0.81828 -2.99377 1.15514 0.09119 -2.99671 3.12740 0.03950 2.90769 -0.21532 -0.12271 3.03746 -1.60097 1.48784 0.55361 -2.64076 2.66898 -0.52539 0.05391 -3.13207 -3.03550 0.06171 0.11745 -2.99775 -3.04139 0.12660 2.95083 -0.24271 -0.17206 2.91758 -0.05906 3.07959 3.12765 -0.01689 -0.02895 3.11553 3.08667 -0.05203 0.00173 3.11742 -3.11382 0.00187 0.09547 -3.09585 -2.99795 0.09392 3.11323 -0.09683 -0.07938 2.99374 0.03466 3.13425 -3.05765 0.04194 -0.04067 3.12441 3.05166 -0.06644 -0.08456 3.10006 3.08364 -0.01493 0.01010 3.13163 -3.06497 0.05657 -0.03128 -3.13695 3.08638 -0.01928 0.04708 -3.13033 -3.07434 0.03144 0.00016 0.00000 0.00017 0.00027 0.00004 -0.00001 0.00000 -0.00005 -0.00003 -0.00004 0.00001 -0.00004 0.00003 -0.00004 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00005 0.00002 -0.00001 0.00000 -0.00004 -0.00002 0.00005 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00003 -0.00003 0.00002 0.00003 -0.00001 0.00001 0.00004 -0.00002 -0.00003 -0.00006 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00003 0.00004 0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00006 -0.00001 -0.00001 0.00003 -0.00005 -0.00004 -0.00004 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00006 0.00005 0.00003 0.00001 -0.00001 -0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00002 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0.00012 0.00011 0.00010 -0.00002 -0.00002 0.00003 0.00004 0.00098 -0.00030 0.00039 0.00063 0.00031 0.00000 0.00010 -0.00025 -0.00009 0.00001 0.00002 -0.00010 0.00011 -0.00011 -0.00001 0.00005 -0.00007 0.00000 -0.00004 0.00000 0.00007 0.00001 0.00002 -0.00008 -0.00002 -0.00004 -0.00001 -0.00005 -0.00005 0.00011 0.00000 0.00000 0.00001 0.00006 0.00006 -0.00002 0.00001 -0.00003 0.00002 -0.00029 -0.00018 -0.00078 -0.00025 -0.00008 0.00025 0.00048 0.00035 0.00008 0.00012 0.00001 -0.00044 -0.00060 0.00004 0.00044 0.00022 -0.00019 0.00011 0.00029 -0.00018 -0.00005 0.00022 -0.00039 -0.00001 0.00030 -0.00026 0.00013 -0.00007 -0.00006 0.00011 0.00014 -0.00009 -0.00004 0.00008 0.00001 -0.00008 -0.00012 -0.00011 0.00024 0.00004 -0.00025 0.00018 -0.00003 -0.00020 0.00023 -0.00012 -0.00016 0.00027 0.00005 0.00018 -0.00023 -0.00001 0.00024 -0.00025 -0.00004 -0.00013 0.00018 -0.00003 0.00020 -0.00017 -0.00015 0.00013 0.00002 0.00016 -0.00013 -0.00002 -0.00193 -0.00183 -0.00224 -0.00104 -0.00078 -0.00084 -0.00163 -0.00076 -0.00002 0.00085 -0.00016 -0.00035 -0.00020 0.00058 0.00039 0.00054 -0.00095 -0.00115 -0.00099 0.00100 0.00028 0.00172 0.00101 0.00098 0.00026 -0.00010 0.00004 -0.00014 0.00048 0.00061 0.00043 0.00052 0.00066 0.00048 -0.00056 -0.00026 0.00014 0.00044 0.00031 -0.00083 -0.00046 -0.00160 -0.00082 -0.00111 -0.00062 -0.00091 -0.00065 -0.00094 -0.00010 0.00017 0.00019 0.00046 0.00015 0.00008 0.00120 0.00113 0.00003 -0.00052 -0.00112 -0.00166 -0.00021 0.00019 -0.00048 -0.00008 0.00019 -0.00021 0.00025 -0.00015 -0.00033 -0.00002 -0.00039 -0.00008 0.00031 0.00004 0.00083 0.00056 0.00018 0.00047 -0.00035 -0.00006 0.00052 0.00007 0.00080 0.00035 -0.00044 -0.00026 -0.00071 -0.00054 -0.00053 -0.00007 -0.00085 -0.00040 0.00001 -0.00014 -0.00027 -0.00041 0.00009 0.00012 -0.00009 -0.00005 0.00013 0.00009 0.00028 0.00024 2.86367 2.93798 2.76239 1.88746 2.81829 1.87307 2.82866 2.90618 2.06933 2.82202 2.07254 2.92110 2.08361 2.68532 2.73226 2.87596 2.08267 2.68501 2.73495 2.78483 2.63557 2.06970 2.69749 2.73084 2.73778 2.71058 2.07119 2.72981 2.69970 2.60395 2.07108 2.07134 2.65169 2.06045 2.64382 2.07209 2.68641 2.07008 2.06965 1.86322 1.89962 1.98193 1.98121 2.05108 2.07944 2.05887 2.06250 1.93614 2.10573 2.06192 2.03009 1.94464 1.92226 1.87770 1.90436 1.92509 1.88894 2.03756 2.13160 2.10906 1.90374 1.94158 1.82427 1.98088 1.88589 1.92017 2.11661 2.09778 2.06757 2.04545 2.17972 2.05789 2.09425 2.07998 2.10810 2.10034 2.10528 2.07727 2.07428 2.16742 2.04036 2.11161 2.10186 2.06971 2.09973 2.09879 2.08360 2.11089 2.06263 2.10938 2.10508 2.06766 2.10964 2.12245 2.10508 2.05373 2.11407 2.06821 2.10067 2.10818 2.08232 2.09251 2.07829 2.10468 2.09965 0.29586 -1.81998 2.40797 -1.66219 0.53601 2.60757 -0.05556 -2.74911 2.62561 -0.06794 -0.24557 1.88067 -2.32975 -1.46131 0.66493 2.73770 2.13519 -2.02175 0.05101 -1.56286 1.68487 -0.35135 2.89639 2.35000 -0.68545 -2.86605 1.24179 -0.89267 1.27742 -0.89793 -3.03238 -0.81776 -2.99311 1.15562 0.09064 -2.99698 3.12755 0.03993 2.90800 -0.21615 -0.12317 3.03586 -1.60179 1.48673 0.55299 -2.64167 2.66833 -0.52633 0.05381 -3.13191 -3.03531 0.06217 0.11759 -2.99767 -3.04019 0.12773 2.95086 -0.24323 -0.17318 2.91592 -0.05927 3.07978 3.12717 -0.01697 -0.02877 3.11532 3.08692 -0.05218 0.00140 3.11740 -3.11421 0.00179 0.09578 -3.09581 -2.99712 0.09448 3.11342 -0.09636 -0.07974 2.99368 0.03518 3.13432 -3.05685 0.04229 -0.04111 3.12415 3.05095 -0.06698 -0.08509 3.09999 3.08279 -0.01532 0.01011 3.13149 -3.06523 0.05615 -0.03120 -3.13683 3.08629 -0.01934 0.04721 -3.13024 -3.07406 0.03168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000033 0.008117 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.267050e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 4 5 6 27 8 29 5 6 22 7 23 8 24 9 10 9 25 11 12 13 14 26 14 16 15 18 28 17 19 17 30 31 20 32 21 33 21 34 35 1.5149 1.5549 1.4616 0.9985 1.4912 0.9912 1.4968 1.538 1.0951 1.4933 1.0967 1.5458 1.1025 1.4211 1.4459 1.5219 1.1021 1.4208 1.4473 1.4737 1.3946 1.0952 1.4274 1.4451 1.4488 1.4344 1.096 1.4446 1.4286 1.3779 1.096 1.0961 1.4032 1.0903 1.399 1.0965 1.4216 1.0955 1.0952 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 9 3 3 3 6 6 9 7 7 8 7 7 12 9 9 14 10 10 14 10 10 15 11 11 12 13 13 17 12 12 17 15 15 16 13 13 20 15 15 21 18 18 21 19 19 20 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 27 29 6 22 6 22 22 7 23 7 23 23 4 8 24 8 24 24 9 10 10 6 9 25 9 25 25 8 11 11 12 13 13 14 26 26 14 16 16 15 18 18 12 28 28 17 19 19 17 30 30 16 31 31 20 32 32 21 33 33 21 34 34 20 35 35 106.7709 108.8508 113.601 113.5289 117.523 119.129 117.9369 118.1522 110.9283 120.6427 118.1385 116.3408 111.4536 110.1354 107.5592 109.0992 110.3108 108.2221 116.7271 122.1417 120.8429 109.0637 111.2668 104.5238 113.4789 108.0681 110.0103 121.2767 120.1973 118.4566 117.1876 124.8935 117.9107 119.987 119.1736 120.7897 120.3475 120.6302 119.0053 118.8448 124.1986 116.8938 120.9879 120.4391 118.5727 120.3125 120.2609 119.366 120.9419 118.1697 120.8715 120.6128 118.4547 120.8879 121.6096 120.6195 117.6597 121.129 118.4882 120.3689 120.7982 119.301 119.8909 119.0682 120.5972 120.3023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 27 27 27 29 29 29 6 6 22 22 1 1 1 5 5 5 22 22 22 1 1 4 4 23 23 2 2 2 4 4 4 24 24 24 5 5 10 10 5 5 9 9 3 3 6 6 25 25 7 7 8 8 7 7 13 13 7 7 12 12 9 9 26 26 10 10 16 16 10 10 14 14 10 10 18 18 10 10 15 15 13 13 19 19 13 13 17 17 12 12 30 30 13 13 32 32 15 15 33 33 18 18 34 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 4 8 24 6 9 25 7 23 7 23 2 8 24 2 8 24 2 8 24 9 10 9 10 9 10 3 9 25 3 9 25 3 9 25 8 11 8 11 12 13 12 13 7 11 7 11 7 11 14 26 14 26 14 16 14 16 15 18 15 18 12 28 12 28 11 28 11 28 17 30 17 30 17 19 17 19 20 32 20 32 16 31 16 31 21 33 21 33 15 31 15 31 21 34 21 34 20 35 20 35 19 35 19 17.0617 -104.1721 138.0947 -95.1767 30.756 149.4509 -3.0899 -157.469 150.4376 -3.9415 -14.0611 107.7746 -133.4734 -83.76 38.0757 156.8277 122.392 -115.7723 2.9797 -89.6027 96.5201 -20.2297 165.8931 134.5889 -39.2883 -164.2067 71.1473 -51.138 73.1637 -51.4824 -173.7677 -46.8841 -171.5301 66.1846 5.225 -171.6989 179.187 2.263 166.5986 -12.337 -7.031 174.0335 -91.7291 85.247 31.7195 -151.3044 152.9214 -30.1025 3.0886 -179.4545 -173.9212 3.5357 6.7292 -171.7583 -174.2588 7.2537 169.0703 -13.9064 -9.8582 167.1651 -3.3837 176.4474 179.2012 -0.9678 -1.659 178.5069 176.853 -2.9812 0.099 178.6148 -178.4086 0.1072 5.4699 -177.3792 -171.7697 5.3812 178.3752 -5.548 -4.5483 171.5284 1.9856 179.5792 -175.1907 2.4029 -2.3303 179.0154 174.8474 -3.8068 -4.845 177.6204 176.6793 -0.8553 0.5786 179.4294 -175.6097 3.241 -1.7925 -179.7339 176.8366 -1.1048 2.6975 -179.3548 -176.1465 -DE/DX = 0.0|-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 = -0.0001|-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 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,15,12,13,9,10,7,8,6,5,4,3,2,1/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/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s10;s11s12;s13;s12;s15s16;s13;s15;s18;s19s20;s4;s5;s6;s8;s11;s2;s14;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.693298 0.000000 4.193818 3.649434 0.000000 1.428023 2.407695 3.007969 0.000000 1.437199 3.287361 3.365013 1.510666 0.000000 2.490088 1.426640 2.424318 1.493760 2.580415 0.000000 2.516407 3.458665 3.249149 2.616106 1.514199 2.971739 0.000000 3.409186 2.413890 1.425863 2.497407 2.882987 1.534283 2.566391 0.000000 3.308896 3.074496 2.379594 2.930476 2.496642 2.555331 1.426579 1.518556 0.000000 3.487110 4.663282 4.533789 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1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13260 0.85899 0.97179 0.94982 1.00858 1.24620 1.11105 0.24625 0.38269 0.31966 1.13229 0.85949 0.94375 0.90538 1.36101 1.10239 1.00145 0.51731 0.30925 0.26675 1.13229 0.85948 0.94440 0.89829 1.19450 1.29077 0.97965 0.40853 0.48610 0.22227 1.17425 0.81399 0.75497 0.53553 0.83592 0.92552 0.86543 -0.01668 0.16650 0.12692 1.17426 0.81392 0.74739 0.62311 0.90686 0.86447 0.84372 0.13326 0.10269 0.12756 1.17433 0.81401 0.74191 0.58377 0.94501 0.91689 0.73557 0.15489 0.14058 0.00021 1.17433 0.81375 0.74516 0.46832 0.91143 0.88337 0.79646 -0.18412 -0.02655 0.19979 1.17434 0.81391 0.73724 0.64951 0.91170 0.92590 0.74986 0.16264 0.14964 0.05446 1.17434 0.81375 0.75471 0.40862 0.90227 0.92901 0.77341 -0.20866 -0.11418 0.23559 1.17432 0.81369 0.74562 0.51844 0.90693 0.91369 0.78429 -0.08979 -0.07623 0.22059 1.17432 0.81393 0.75084 0.56789 0.95170 0.93372 0.76280 0.18220 0.11422 0.22948 1.17426 0.81374 0.75883 0.38450 0.94770 0.92835 0.78133 -0.07411 -0.39136 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-105.6843 -126.9708 8.9661 0.3806 -5.6499 3.2648 9.0108 -12.2757 8.9661 0.3806 -5.6499 -81.1850 -20.0854 -5.4506 2.4360 41.0003 26.0764 2.0202 12.8955 6.7445 -1.6780 -5002.9415 -1882.5171 -371.7170 143.2911 122.9410 -1.1922 -22.9679 -4.9905 25.3303 -1030.8970 -1048.9315 -420.4850 -11.3654 31.7247 53.4074 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,15,12,13,9,10,7,8,6,5,4,3,2,1/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/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s10;s11s12;s13;s12;s15s16;s13;s15;s18;s19s20;s4;s5;s6;s8;s11;s2;s14;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.700267 0.000000 4.376224 3.744756 0.000000 1.514870 2.479129 3.056816 0.000000 1.554873 3.295624 3.466071 1.496812 0.000000 2.554591 1.461587 2.473689 1.538014 2.594913 0.000000 2.615107 3.453102 3.369130 2.597899 1.493346 2.970581 0.000000 3.510409 2.466041 1.491214 2.512161 2.885481 1.545831 2.565362 0.000000 3.417693 3.105509 2.487182 2.930033 2.481599 2.565193 1.421065 1.521863 0.000000 3.568819 4.669699 4.632786 3.920301 2.572545 4.388077 1.445854 3.895984 2.493332 0.000000 4.741360 4.150445 3.272652 4.349606 3.796027 3.821107 2.463611 2.528942 1.420847 2.877436 0.000000 4.879850 5.446553 5.040010 5.066549 3.852624 5.218896 2.469289 4.359863 2.840653 1.447297 2.456127 0.000000 3.821596 5.548396 5.848126 4.547574 3.095278 5.348738 2.588423 5.152493 3.871440 1.473665 4.346550 2.502617 0.000000 5.334159 5.210953 4.472065 5.220649 4.313513 4.973599 2.833496 3.814003 2.438164 2.493964 1.394646 1.427442 3.817790 0.000000 5.257998 6.912030 7.024849 5.979080 4.508339 6.740648 3.869167 6.397514 5.005281 2.516084 5.166817 2.858499 1.448779 4.285321 0.000000 6.053612 6.820913 6.402054 6.382363 5.059466 6.641860 3.802033 5.798925 4.282703 2.512843 3.761048 1.445143 2.878512 2.475187 2.452068 0.000000 6.210210 7.444885 7.235372 6.749877 5.309931 7.273950 4.326694 6.645348 5.149358 2.891703 4.909842 2.456564 2.509660 3.742080 1.444581 1.377893 0.000000 3.226535 5.458491 6.248993 4.256750 2.956594 5.321904 3.120239 5.530408 4.522290 2.570099 5.315080 3.840315 1.434402 5.043153 2.456930 4.300314 3.786808 0.000000 5.997707 7.945979 8.239268 6.878501 5.432846 7.809532 5.071747 7.635219 6.312398 3.829343 6.574215 4.286254 2.495211 5.712421 1.428644 3.742122 2.480312 2.820394 0.000000 4.334443 6.711929 7.580612 5.451585 4.236421 6.618925 4.515449 6.913706 5.921501 3.848977 6.669843 4.971707 2.477176 6.276132 2.828587 5.121124 4.268876 1.403209 2.431189 0.000000 5.634013 7.875614 8.486142 6.668124 5.333496 7.769383 5.340984 7.864969 6.704232 4.355409 7.223486 5.164545 2.882918 6.570616 2.462681 4.908924 3.768767 2.456135 1.399017 1.421581 0.000000 2.195123 3.298791 3.433086 1.095087 2.243982 2.267785 3.534634 3.291845 3.885286 4.795445 5.293319 5.982227 5.277284 6.170862 6.682881 7.253569 7.536108 4.827299 7.466669 5.874100 7.129892 0.000000 2.199704 4.344596 4.088384 2.234198 1.096731 3.557637 2.210501 3.810403 3.344860 2.856621 4.548316 4.189250 2.977608 4.867106 4.280658 5.199990 5.224534 2.662711 5.023444 3.752505 4.816690 2.547980 0.000000 3.370171 2.079462 2.592068 2.181352 3.489901 1.102541 4.002819 2.161271 3.488774 5.439780 4.651693 6.238548 6.391313 5.894560 7.788481 7.669926 8.324540 6.301178 8.836033 7.554933 8.745563 2.435231 4.321759 0.000000 4.356596 2.625361 2.064647 3.457476 3.916183 2.158962 3.426371 1.102140 2.163028 4.628675 2.651504 4.852422 5.960240 4.035958 7.141723 6.268183 7.248625 6.415974 8.430771 7.810862 8.730705 4.217507 4.884633 2.508417 0.000000 5.511794 4.428775 3.311339 4.950131 4.654186 4.127453 3.449380 2.707827 2.176111 3.972340 1.095232 3.452882 5.440680 2.169874 6.232267 4.643545 5.877037 6.385872 7.647432 7.750598 8.316428 5.845448 5.457090 4.775290 2.410169 0.000000 2.030436 0.998472 4.287811 2.385969 2.909105 1.993831 3.146884 2.984380 3.199364 4.205456 4.292857 5.127642 4.883118 5.140643 6.248617 6.423347 6.899810 4.659273 7.189540 5.854658 7.039849 3.278237 3.915346 2.801923 3.346413 4.778720 0.000000 6.417981 6.128516 5.257143 6.287311 5.406476 5.942134 3.929079 4.690719 3.435808 3.476767 2.166829 2.176102 4.675523 1.096032 4.885487 2.670062 4.045063 5.979997 6.281709 7.138619 7.280589 7.230868 5.931305 6.812987 4.741408 2.510612 6.109047 0.000000 4.286074 4.259279 0.991188 3.034406 3.105683 2.937251 3.049156 2.039931 2.488130 4.190656 3.305616 4.652642 5.316231 4.281012 6.433794 5.936474 6.672760 5.748820 7.606779 7.030924 7.868777 3.345880 3.509427 3.223194 2.846254 3.576556 4.614192 5.103836 0.000000 7.013162 7.513937 6.911305 7.248319 5.995675 7.353574 4.651783 6.358188 4.876579 3.489937 4.061024 2.187459 3.973699 2.669648 3.453399 1.095965 2.156260 5.393276 4.631784 6.186743 5.881142 8.139529 6.189386 8.348839 6.689083 4.754167 7.201366 2.395018 6.495002 0.000000 7.258566 8.524583 8.267560 7.828728 6.375550 8.369694 5.420144 7.716468 6.214569 3.987140 5.880619 3.457291 3.490416 4.629628 2.190236 2.156549 1.096104 4.642584 2.682616 4.873606 4.077439 8.591121 6.223791 9.418641 8.295433 6.794857 7.964888 4.744331 7.679702 2.502984 0.000000 2.212317 4.612548 5.750090 3.390335 2.311858 4.512260 2.861036 4.971590 4.206999 2.833853 5.219956 4.237069 2.199872 5.232023 3.456088 4.978710 4.685952 1.090313 3.906746 2.139680 3.424938 3.940253 2.187678 5.444663 5.867358 6.229616 3.788998 6.252639 5.354634 6.054340 5.615128 0.000000 7.082784 8.956370 9.129493 7.933866 6.471556 8.825358 6.012958 8.558437 7.180042 4.690940 7.290204 4.892219 3.478241 6.287494 2.176641 4.050709 2.677391 3.916499 1.096514 3.431811 2.170418 8.527237 6.053695 9.859437 9.317679 8.332652 8.214094 6.705064 8.474114 4.753334 2.411317 5.002062 0.000000 4.425462 6.933836 8.062431 5.629773 4.621201 6.885272 5.173307 7.397201 6.571730 4.729221 7.455760 5.946955 3.461350 7.193382 3.923222 6.188731 5.361804 2.161843 3.423797 1.095453 2.184730 5.912388 4.105246 7.742199 8.311098 8.513673 6.041760 8.102039 7.550299 7.260123 5.947908 2.446090 4.338939 0.000000 6.522606 8.843964 9.520297 7.599972 6.316419 8.758354 6.414305 8.920235 7.788387 5.450404 8.318031 6.230076 3.978013 7.643923 3.457339 5.875288 4.649424 3.446233 2.171750 2.188945 1.095201 7.986853 5.736624 9.709674 9.798221 9.410738 7.978776 8.322084 8.885416 6.794616 4.768947 4.320424 2.510903 2.520277 0.000000 0.5680756 0.2440983 0.1848648 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= 232 232 232 232 232 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 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= 10755 LenP2D= 35493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.79D-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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.453579554876 -918.523367539153 -0.069787984277 -918.693653842615 -0.170286303462 -918.716600708901 -0.022946866286 -918.729167759038 -0.012567050137 -918.731909441111 -0.002741682073 -918.731954496202 -0.000045055092 -918.731973392128 -0.000018895926 -918.732001439913 -0.000028047785 -918.732010265552 -0.000008825639 -918.732008550730 0.000001714822 -918.732010618326 -0.000002067596 -918.732010662559 -0.000000044234 -918.732010663140 -0.000000000581 -918.732010663261 -0.000000000121 -918.732010663253 0.000000000008 -918.732010663272 -0.000000000020 -918.732010663 17 9.156441144273e+02 -5.368786306240e+03 1.921437117089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.95235282e-01 3.74373185e-01 -6.24039701e-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 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 1 1 -0.026673628 0.045637973 0.041079947 -0.000053608 -0.020302438 0.021876347 0.028187503 -0.007434135 -0.021044056 0.010977473 -0.017047117 -0.027369091 0.003680473 -0.035322378 -0.020970115 0.013437742 -0.005451412 0.000676554 -0.002389469 0.002416896 -0.001823400 -0.013505080 0.002299302 0.020989517 -0.004256437 0.025258555 0.004631274 0.011393029 0.013180309 -0.003792723 -0.000200436 -0.015080431 0.003831010 0.010324231 0.002375576 0.000131829 0.010407464 0.013019596 -0.002416856 0.018849031 -0.012732357 -0.000083344 -0.005754837 0.011402677 -0.001902431 -0.045376828 -0.007698246 0.002532721 0.008824725 -0.046676432 0.004689443 0.008967275 0.012249901 -0.001884007 -0.014155627 0.009001663 -0.000307473 0.023795978 0.008497829 -0.001342195 -0.024333524 -0.007114797 0.000773149 -0.001516304 0.013641941 -0.006229153 -0.012160889 0.006556742 -0.001800506 0.008177670 -0.001331398 -0.011187800 0.003650270 -0.001987527 -0.001078778 0.006362570 -0.001612344 0.000481000 -0.001001855 0.012693363 0.010382868 -0.005412015 -0.003619901 0.000512072 -0.011282815 0.005764144 -0.011340228 0.004166858 -0.004553931 0.000565484 -0.006051149 0.000827439 -0.000125166 0.009170778 0.000483450 0.001088933 -0.001640268 -0.006432657 0.000751373 0.001896834 0.006003186 -0.000122265 -0.006505136 0.003086959 -0.000173934 0.046676432 0.013964722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.769940905073 -918.770060162180 -0.000119257107 -918.770054778120 0.000005384060 -918.770064680735 -0.000009902615 -918.770155258299 -0.000090577564 -918.770158081964 -0.000002823665 -918.770156009560 0.000002072404 -918.770159346424 -0.000003336864 -918.770159377795 -0.000000031371 -918.770159378097 -0.000000000303 -918.770159378213 -0.000000000116 -918.770159378247 -0.000000000034 -918.770159378 12 9.143055376366e+02 -5.342479117888e+03 1.908854642063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796292 -18.769066 -18.752708 -9.976571 -9.973325 -9.960526 -9.958477 -9.939804 -9.939267 -9.933105 -9.932995 -9.932575 -9.928597 -9.922163 -9.919909 -9.918646 -9.918020 -9.916485 -9.915851 -9.914604 -9.911364 -0.980601 -0.935324 -0.919853 -0.817681 -0.788201 -0.754391 -0.724174 -0.718586 -0.687681 -0.678578 -0.662871 -0.640937 -0.600712 -0.580986 -0.574682 -0.561577 -0.543781 -0.517825 -0.494950 -0.490267 -0.474288 -0.464783 -0.450063 -0.444694 -0.435755 -0.418147 -0.409577 -0.401150 -0.396281 -0.392442 -0.387510 -0.376447 -0.371797 -0.367104 -0.360598 -0.351258 -0.335681 -0.334672 -0.329819 -0.311593 -0.305184 -0.301644 -0.289539 -0.285197 -0.273224 -0.266796 -0.251273 -0.243158 -0.240121 -0.218375 -0.208242 -0.204622 -0.090747 -0.080244 -0.046564 -0.027864 -0.007782 0.005496 0.028475 0.054812 0.076617 0.085569 0.093348 0.095998 0.100437 0.102766 0.109887 0.116806 0.123293 0.126327 0.127827 0.133828 0.139690 0.152266 0.160216 0.164464 0.173294 0.181798 0.188959 0.198915 0.202247 0.206572 0.209043 0.215066 0.223387 0.233452 0.241605 0.246696 0.254327 0.255703 0.271342 0.276104 0.285664 0.295755 0.299252 0.306164 0.310626 0.312904 0.318129 0.324523 0.328207 0.332424 0.335710 0.339245 0.351725 0.356050 0.359306 0.362728 0.364967 0.368823 0.374659 0.380056 0.384840 0.386027 0.391161 0.396372 0.403016 0.405499 0.414003 0.423257 0.430925 0.437267 0.446150 0.453476 0.462043 0.466249 0.482850 0.487927 0.503538 0.506219 0.518657 0.533586 0.547820 0.550450 0.563360 0.573531 0.592290 0.601664 0.605017 0.613362 0.617721 0.635546 0.646853 0.650715 0.673837 0.679503 0.694355 0.706945 0.717620 0.737924 0.745584 0.775916 0.795038 0.808209 0.829104 0.850920 0.857530 0.869913 0.895489 0.900904 0.908704 0.924882 0.933456 0.936624 0.970650 0.971654 0.972941 0.986464 0.995783 0.997950 1.016017 1.022897 1.042919 1.058392 1.067903 1.074830 1.121216 1.130772 1.144197 1.163972 1.185147 1.206595 1.218169 1.244298 1.257074 1.260414 1.271740 1.329399 1.394375 1.399772 1.424620 1.454729 1.492728 1.635894 1.717864 1.787336 22.251379 22.453494 22.484115 22.504442 22.558181 22.570354 22.578551 22.588882 22.632548 22.636612 22.652637 22.681354 22.687263 22.731293 22.758952 22.769194 22.783639 22.802820 41.472922 41.509527 41.543252 29.118129 29.118422 29.117998 15.955284 15.956076 15.957818 15.958368 15.953677 15.953058 15.953888 15.953183 15.953353 15.953428 15.953472 15.953562 15.953192 15.953924 15.954940 15.954438 15.955274 15.953376 2.238390 2.487011 2.591931 1.491118 1.524744 1.580510 1.606444 1.666843 1.701386 1.696542 1.667028 1.850098 1.535614 1.597546 1.488649 1.551966 1.458089 1.629439 1.295138 1.392700 1.272735 1.457785 1.400683 1.417971 1.430806 1.487153 1.403236 1.431947 1.429780 1.344478 1.259040 1.448357 1.458526 1.227181 1.386288 1.540354 1.347676 1.402953 1.482369 1.608010 1.618278 1.557385 1.626127 1.644334 1.939292 1.210415 1.640767 2.209517 1.992580 1.338652 2.209519 1.342531 1.539944 1.451748 1.550454 1.528141 2.039566 1.778151 1.745520 1.715864 1.700250 1.593497 1.340287 1.583707 1.337595 1.283178 1.339465 1.280612 1.510690 1.325507 1.270254 1.699312 1.489148 1.750657 1.320289 1.526030 1.688812 1.700610 1.738239 1.649116 1.731520 1.373810 1.628386 1.117618 1.450400 1.182401 1.546144 1.225487 1.258490 1.508046 1.549966 1.482631 1.826657 1.552890 1.862036 1.622142 1.695602 1.698797 1.756283 1.752512 2.010322 1.758163 1.733028 1.878734 1.713376 1.762839 1.922307 2.051583 1.782604 1.624325 1.840498 1.567067 1.812312 1.896799 2.021432 2.109582 1.832428 1.821124 2.227318 1.999465 2.129050 1.852972 2.116106 1.905213 1.993551 1.778594 1.979533 1.813739 1.851606 1.824506 1.899673 1.998788 2.217842 2.496205 2.062554 2.245333 2.236858 2.604223 2.207764 2.129854 2.386188 2.433136 3.414133 2.501782 2.450249 2.580294 3.055941 2.352318 2.494361 2.000978 1.993138 2.125553 2.188829 2.544492 2.445204 2.371939 2.585070 2.738435 2.851151 2.866893 2.813736 2.660806 2.885198 2.852785 2.915011 2.807595 2.868634 2.845027 2.876436 2.906378 3.013198 2.952722 3.009056 3.015228 2.843855 2.696788 2.689337 2.903384 2.745987 2.643180 3.027261 3.086046 2.836443 2.930946 3.043339 2.986303 3.031378 2.978025 2.869677 2.986807 2.993768 2.979539 3.084688 4.979090 4.863161 4.997627 57.414239 57.407097 57.417297 57.406833 57.404609 57.405444 57.405847 57.404171 57.406471 57.401002 57.387729 57.402131 57.398516 57.403739 57.396477 57.395924 57.379756 57.386992 105.847854 105.846955 105.846387 9.143055376366D+02 PT6550.500S 2017-07-31T17:23:15.000+02:00 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 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 H H -0.227626 -0.399073 -0.416286 -0.182345 -0.337223 -0.207156 0.218060 -0.329212 0.331142 0.088452 -0.481108 0.487124 0.181550 -0.482153 0.457364 -0.508284 -0.530068 -0.360125 -0.458307 -0.291854 -0.245713 0.241066 0.264566 0.237977 0.271820 0.252427 0.350357 0.246241 0.347895 0.243938 0.243423 0.273324 0.245680 0.236117 0.238009 0.00000 -9.96053 -9.95848 -9.93980 -9.93927 -9.93311 -9.93299 -9.93257 -9.92860 -9.92216 -9.91991 -9.91865 -9.91802 -9.91649 -9.91585 -9.91460 -9.91136 -0.98060 -0.93532 -0.91985 -0.81768 -0.78820 -0.75439 -0.72417 -0.71859 -0.68768 -0.67858 -0.66287 -0.64094 -0.60071 -0.58099 -0.57468 -0.56158 -0.54378 -0.51783 -0.49495 -0.49027 -0.47429 -0.46478 -0.45006 -0.44469 -0.43576 -0.41815 -0.40958 -0.40115 -0.39628 -0.39244 -0.38751 -0.37645 -0.37180 -0.36710 -0.36060 -0.35126 -0.33568 -0.33467 -0.32982 -0.31159 -0.30518 -0.30164 -0.28954 -0.28520 -0.27322 -0.26680 -0.25127 -0.24316 -0.24012 -0.21837 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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 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 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 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|34 H 1S|2S|35 H 1S|2S 1.13275 0.85893 0.97492 0.97342 1.03325 1.15937 1.10452 0.31066 0.39415 0.36947 1.13235 0.85945 0.94533 0.91425 1.14075 1.30823 0.98961 0.35394 0.50568 0.29655 1.13239 0.85941 0.94924 0.91346 1.12566 1.34236 0.95459 0.38083 0.54665 0.23677 1.17443 0.81395 0.75745 0.57599 0.84020 0.88682 0.83138 0.00937 0.15298 0.15444 1.17439 0.81384 0.74838 0.65353 0.92628 0.83259 0.81492 0.13797 0.07358 0.15466 1.17442 0.81403 0.74252 0.58010 0.94180 0.89119 0.72544 0.18073 0.06601 0.03776 1.17431 0.81374 0.74648 0.43849 0.91889 0.88562 0.80295 -0.16178 -0.03026 0.18380 1.17445 0.81388 0.73844 0.65377 0.90071 0.92050 0.72927 0.16283 0.11850 0.07897 1.17437 0.81378 0.75138 0.44747 0.90141 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0.01952 0.23948 0.51563 0.23808 0.51424 0.19059 0.51610 0.22620 0.51595 0.21723 0.51464 0.23453 0.47086 0.16117 0.51564 0.23870 0.48761 0.16642 0.51569 0.24212 0.51545 0.24362 0.51554 0.18096 0.51611 0.24161 0.51570 0.25019 0.51574 0.25129 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 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 H H -0.311446 -0.446125 -0.441374 -0.197010 -0.330140 -0.154016 0.227772 -0.291310 0.261657 0.097296 -0.440494 0.447630 0.164652 -0.472258 0.411435 -0.469796 -0.488010 -0.375105 -0.446850 -0.271242 -0.247657 0.246284 0.295165 0.257704 0.266823 0.250826 0.367971 0.245659 0.345965 0.242188 0.240934 0.303506 0.242279 0.234113 0.232973 0.00000 -1.43833162e+00 -4.27058482e-01 -8.75070612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6559 -1.0855 -2.2242 4.4148 -124.0388 -109.6393 -127.0376 -0.1551 -4.2424 -6.9254 -3.8003 10.5992 -6.7990 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-0.000049227 0.000103130 -0.000012552 0.000000354 -0.000040998 0.000030542 0.000026127 -0.000046574 0.000000501 -0.000009689 0.000041209 -0.000008143 0.000029991 0.000011302 0.000005903 -0.000009730 -0.000001925 0.000031819 -0.000008676 -0.000013852 -0.000013340 0.000013317 0.000032208 -0.000041387 -0.000014399 0.000024754 -0.000004208 -0.000000296 -0.000006324 0.000012361 -0.000233814 0.000133769 0.000045573 0.000033441 0.000001144 0.000005288 0.000003462 -0.000015639 0.000012041 -0.000029651 -0.000000011 0.000007147 0.000019404 -0.000039769 0.000002229 0.000012261 0.000005182 -0.000003865 -0.000006689 0.000018998 -0.000004768 -0.000005966 -0.000012464 0.000004920 -0.000013918 -0.000012157 0.000002758 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,15,12,13,9,10,7,8,6,5,4,3,2,1/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/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s10;s11s12;s13;s12;s15s16;s13;s15;s18;s19s20;s4;s5;s6;s8;s11;s2;s14;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000108184 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,15,12,13,9,10,7,8,6,5,4,3,2,1/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/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s10;s11s12;s13;s12;s15s16;s13;s15;s18;s19s20;s4;s5;s6;s8;s11;s2;s14;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24275.inp" -scrdir="/scratch/" chk=000108184-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000108184 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 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 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| 0.000273 0.000069 0.011197 0.002371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.368865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.5487520968 238 560 238 73 73 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,15,12,13,9,10,7,8,6,5,4,3,2,1/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/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s10;s11s12;s13;s12;s15s16;s13;s15;s18;s19s20;s4;s5;s6;s8;s11;s2;s14;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.700267 0.000000 4.376225 3.744756 0.000000 1.514870 2.479129 3.056817 0.000000 1.554873 3.295624 3.466071 1.496813 0.000000 2.554592 1.461587 2.473689 1.538014 2.594913 0.000000 2.615108 3.453103 3.369131 2.597900 1.493346 2.970582 0.000000 3.510409 2.466041 1.491215 2.512160 2.885480 1.545831 2.565362 0.000000 3.417694 3.105509 2.487182 2.930034 2.481599 2.565194 1.421065 1.521863 0.000000 3.568819 4.669699 4.632787 3.920301 2.572546 4.388078 1.445854 3.895984 2.493332 0.000000 4.741361 4.150445 3.272652 4.349606 3.796027 3.821107 2.463611 2.528942 1.420847 2.877436 0.000000 4.879850 5.446552 5.040010 5.066549 3.852624 5.218896 2.469288 4.359863 2.840652 1.447296 2.456127 0.000000 3.821596 5.548395 5.848126 4.547574 3.095278 5.348738 2.588423 5.152492 3.871440 1.473665 4.346550 2.502617 0.000000 5.334160 5.210953 4.472065 5.220650 4.313514 4.973599 2.833496 3.814003 2.438164 2.493963 1.394647 1.427442 3.817790 0.000000 5.257998 6.912029 7.024849 5.979080 4.508339 6.740649 3.869166 6.397514 5.005281 2.516084 5.166818 2.858499 1.448779 4.285322 0.000000 6.053612 6.820913 6.402054 6.382363 5.059466 6.641861 3.802032 5.798925 4.282703 2.512842 3.761048 1.445143 2.878512 2.475187 2.452069 0.000000 6.210209 7.444885 7.235371 6.749877 5.309931 7.273950 4.326693 6.645348 5.149357 2.891702 4.909842 2.456564 2.509659 3.742079 1.444581 1.377892 0.000000 3.226535 5.458491 6.248994 4.256750 2.956595 5.321905 3.120239 5.530408 4.522290 2.570100 5.315081 3.840316 1.434402 5.043153 2.456929 4.300314 3.786808 0.000000 5.997707 7.945979 8.239268 6.878501 5.432846 7.809532 5.071747 7.635218 6.312398 3.829343 6.574215 4.286255 2.495211 5.712421 1.428644 3.742122 2.480312 2.820394 0.000000 4.334443 6.711929 7.580613 5.451586 4.236422 6.618925 4.515449 6.913705 5.921501 3.848978 6.669844 4.971708 2.477176 6.276132 2.828587 5.121124 4.268876 1.403209 2.431189 0.000000 5.634012 7.875614 8.486142 6.668124 5.333496 7.769383 5.340984 7.864969 6.704232 4.355409 7.223486 5.164545 2.882918 6.570616 2.462680 4.908924 3.768768 2.456135 1.399018 1.421580 0.000000 2.195123 3.298791 3.433086 1.095087 2.243982 2.267785 3.534635 3.291844 3.885286 4.795446 5.293319 5.982227 5.277284 6.170862 6.682881 7.253569 7.536108 4.827300 7.466669 5.874101 7.129892 0.000000 2.199703 4.344596 4.088384 2.234198 1.096730 3.557637 2.210501 3.810402 3.344860 2.856621 4.548316 4.189250 2.977608 4.867105 4.280658 5.199989 5.224534 2.662712 5.023444 3.752505 4.816690 2.547981 0.000000 3.370171 2.079462 2.592068 2.181352 3.489900 1.102540 4.002819 2.161270 3.488774 5.439779 4.651693 6.238547 6.391313 5.894560 7.788481 7.669925 8.324539 6.301178 8.836033 7.554933 8.745562 2.435230 4.321758 0.000000 4.356596 2.625361 2.064647 3.457476 3.916183 2.158962 3.426371 1.102140 2.163027 4.628674 2.651503 4.852421 5.960239 4.035958 7.141723 6.268182 7.248625 6.415974 8.430771 7.810862 8.730704 4.217506 4.884633 2.508416 0.000000 5.511795 4.428775 3.311339 4.950131 4.654186 4.127453 3.449380 2.707828 2.176111 3.972340 1.095232 3.452882 5.440680 2.169874 6.232267 4.643545 5.877037 6.385873 7.647433 7.750599 8.316429 5.845448 5.457089 4.775290 2.410169 0.000000 2.030437 0.998472 4.287812 2.385970 2.909106 1.993832 3.146886 2.984380 3.199365 4.205457 4.292857 5.127643 4.883118 5.140644 6.248618 6.423347 6.899811 4.659273 7.189540 5.854659 7.039849 3.278238 3.915346 2.801923 3.346413 4.778721 0.000000 6.417981 6.128516 5.257143 6.287311 5.406476 5.942134 3.929078 4.690719 3.435807 3.476766 2.166829 2.176101 4.675522 1.096032 4.885487 2.670062 4.045062 5.979996 6.281709 7.138619 7.280588 7.230867 5.931304 6.812986 4.741408 2.510612 6.109047 0.000000 4.286074 4.259279 0.991187 3.034407 3.105683 2.937251 3.049156 2.039932 2.488130 4.190656 3.305616 4.652641 5.316231 4.281011 6.433793 5.936474 6.672759 5.748820 7.606778 7.030924 7.868776 3.345879 3.509427 3.223194 2.846253 3.576555 4.614192 5.103835 0.000000 7.013162 7.513937 6.911305 7.248320 5.995675 7.353575 4.651783 6.358188 4.876579 3.489937 4.061025 2.187459 3.973699 2.669648 3.453400 1.095965 2.156260 5.393277 4.631784 6.186743 5.881142 8.139529 6.189386 8.348839 6.689083 4.754168 7.201367 2.395018 6.495002 0.000000 7.258567 8.524583 8.267560 7.828728 6.375550 8.369694 5.420143 7.716468 6.214569 3.987140 5.880619 3.457291 3.490416 4.629627 2.190236 2.156548 1.096104 4.642585 2.682616 4.873606 4.077440 8.591121 6.223791 9.418640 8.295432 6.794857 7.964888 4.744331 7.679702 2.502983 0.000000 2.212317 4.612547 5.750090 3.390334 2.311858 4.512260 2.861036 4.971589 4.206999 2.833854 5.219956 4.237069 2.199872 5.232023 3.456088 4.978710 4.685952 1.090313 3.906746 2.139680 3.424938 3.940254 2.187678 5.444662 5.867357 6.229616 3.788998 6.252638 5.354633 6.054340 5.615129 0.000000 7.082784 8.956370 9.129494 7.933866 6.471556 8.825358 6.012957 8.558437 7.180042 4.690940 7.290205 4.892220 3.478241 6.287494 2.176641 4.050709 2.677392 3.916499 1.096514 3.431810 2.170418 8.527237 6.053695 9.859437 9.317678 8.332653 8.214095 6.705064 8.474113 4.753334 2.411318 5.002062 0.000000 4.425462 6.933836 8.062431 5.629773 4.621201 6.885273 5.173308 7.397201 6.571730 4.729222 7.455761 5.946956 3.461351 7.193383 3.923222 6.188731 5.361804 2.161843 3.423797 1.095454 2.184730 5.912389 4.105246 7.742198 8.311098 8.513674 6.041761 8.102039 7.550299 7.260123 5.947908 2.446091 4.338939 0.000000 6.522605 8.843964 9.520297 7.599972 6.316419 8.758354 6.414304 8.920234 7.788387 5.450404 8.318031 6.230076 3.978013 7.643923 3.457338 5.875288 4.649424 3.446233 2.171750 2.188945 1.095201 7.986853 5.736624 9.709673 9.798220 9.410738 7.978776 8.322084 8.885416 6.794615 4.768947 4.320425 2.510903 2.520276 0.000000 C18H14O3 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,15,12,13,9,10,7,8,6,5,4,3,2,1/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/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s10;s11s12;s13;s12;s15s16;s13;s15;s18;s19s20;s4;s5;s6;s8;s11;s2;s14;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5680755 0.2440983 0.1848648 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= 10755 LenP2D= 35493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.79D-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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.526103310004 -918.580289854240 -0.054186544236 -918.730172458853 -0.149882604614 -918.756775355641 -0.026602896788 -918.767366318308 -0.010590962667 -918.770012026538 -0.002645708230 -918.770028196771 -0.000016170233 -918.770043211375 -0.000015014604 -918.770139904488 -0.000096693113 -918.770145859819 -0.000005955331 -918.770141787202 0.000004072617 -918.770146933568 -0.000005146366 -918.770147040237 -0.000000106668 -918.770147040799 -0.000000000563 -918.770147040923 -0.000000000124 -918.770147040963 -0.000000000040 -918.770147040981 -0.000000000018 -918.770147041 17 9.143056143879e+02 -5.342479089520e+03 1.908854575995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 8.32D+02 1.46D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.55D+02 1.60D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.15D+00 7.53D-02. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 5.21D-04 1.20D-03. 84 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.39D-07 2.81D-05. 11 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.54D-11 6.14D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 5.16D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 518 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.030 22.558 232.187 -2.227 -8.554 103.678 597.587 71.786 517.164 -9.803 -18.457 182.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4698.600S 2017-07-31T17:43:13.000+02:00 -18.79629 -18.76907 -18.75271 -9.97657 -9.97332 -9.96052 -9.95848 -9.93980 -9.93926 -9.93311 -9.93299 -9.93257 -9.92860 -9.92216 -9.91991 -9.91865 -9.91802 -9.91648 -9.91585 -9.91460 -9.91136 -0.98060 -0.93532 -0.91985 -0.81768 -0.78820 -0.75439 -0.72417 -0.71859 -0.68768 -0.67858 -0.66287 -0.64094 -0.60071 -0.58099 -0.57468 -0.56158 -0.54378 -0.51783 -0.49495 -0.49027 -0.47429 -0.46478 -0.45006 -0.44470 -0.43576 -0.41815 -0.40958 -0.40115 -0.39628 -0.39244 -0.38751 -0.37645 -0.37180 -0.36710 -0.36060 -0.35126 -0.33568 -0.33467 -0.32982 -0.31159 -0.30518 -0.30164 -0.28954 -0.28520 -0.27322 -0.26680 -0.25127 -0.24316 -0.24012 -0.21837 -0.20824 -0.20462 -0.09075 -0.08024 -0.04656 -0.02787 -0.00778 0.00549 0.02847 0.05481 0.07662 0.08557 0.09335 0.09600 0.10044 0.10276 0.10988 0.11681 0.12329 0.12633 0.12783 0.13383 0.13969 0.15227 0.16022 0.16446 0.17329 0.18180 0.18896 0.19892 0.20225 0.20657 0.20904 0.21507 0.22338 0.23345 0.24160 0.24670 0.25433 0.25570 0.27134 0.27611 0.28566 0.29575 0.29925 0.30616 0.31062 0.31291 0.31812 0.32452 0.32821 0.33242 0.33571 0.33925 0.35173 0.35605 0.35930 0.36273 0.36497 0.36882 0.37466 0.38006 0.38485 0.38603 0.39117 0.39637 0.40303 0.40551 0.41400 0.42326 0.43093 0.43727 0.44616 0.45348 0.46205 0.46625 0.48285 0.48793 0.50353 0.50621 0.51865 0.53359 0.54783 0.55046 0.56336 0.57354 0.59229 0.60167 0.60502 0.61337 0.61772 0.63555 0.64685 0.65071 0.67384 0.67951 0.69436 0.70695 0.71762 0.73792 0.74558 0.77592 0.79503 0.80821 0.82911 0.85092 0.85753 0.86991 0.89548 0.90090 0.90870 0.92488 0.93346 0.93662 0.97064 0.97165 0.97294 0.98647 0.99579 0.99794 1.01602 1.02290 1.04292 1.05839 1.06790 1.07483 1.12121 1.13077 1.14419 1.16397 1.18514 1.20658 1.21817 1.24430 1.25707 1.26042 1.27174 1.32940 1.39438 1.39977 1.42462 1.45473 1.49273 1.63590 1.71787 1.78733 22.25138 22.45349 22.48411 22.50444 22.55818 22.57035 22.57855 22.58888 22.63255 22.63661 22.65264 22.68135 22.68726 22.73129 22.75895 22.76919 22.78364 22.80282 41.47292 41.50953 41.54325 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 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 H H -0.311449 -0.446127 -0.441378 -0.197017 -0.330067 -0.153993 0.227643 -0.291294 0.261700 0.097264 -0.440516 0.447697 0.164666 -0.472250 0.411413 -0.469785 -0.487984 -0.375186 -0.446829 -0.271244 -0.247648 0.246292 0.295151 0.257694 0.266812 0.250837 0.367969 0.245657 0.345960 0.242185 0.240936 0.303524 0.242278 0.234114 0.232973 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 C C C C C C C C C C C C C C C C C C -0.311449 -0.078158 -0.095418 0.049275 -0.034916 0.103700 0.227643 -0.024482 0.261700 0.097264 -0.189679 0.447697 0.164666 -0.226593 0.411413 -0.227600 -0.247048 -0.071662 -0.204551 -0.037129 -0.014675 0.00000 -1.43555130e+00 4.10951671e-01 8.87263553e-01 2.98029830e+02 2.25580968e+01 2.32186886e+02 -2.22693313e+00 -8.55449273e+00 1.03677576e+02 -9.3243 -4.0323 -1.4035 -0.0005 -0.0002 0.0003 49.4860 52.3249 86.0486 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 49.4526 52.3205 86.0457 109.9890 134.7380 147.3402 165.2917 196.0049 223.9815 250.9641 258.4411 289.4650 317.8892 369.9253 397.0400 415.1358 419.5798 455.7032 464.7840 476.9451 479.4266 520.5049 533.1259 544.2477 571.9812 589.3932 624.5968 632.9520 655.7499 678.8559 694.7128 729.5518 756.3165 763.7473 786.8847 815.1688 819.4260 832.0913 833.7398 850.8961 863.9257 890.9368 898.6507 941.8766 962.7567 971.2112 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