Gaussian 09 GINC-KIMIK2076 CBGUSER 000190188 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.2032999999999 0 1 AuxInfo=1/0/N:8,19,18,5,2,17,16,6,11,9,13,12,1,15,14,10,3,4,7/CRV:2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37CCC3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4s5;s4;s1;s3;s7;s9s10;s7;s10;s12;s13s14;s14;s15;s16;s17s18;s1;s2;s2;s5;s5;s6;s6;s8;s8;s8;s9;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27858.inp" -scrdir="/scratch/" chk=000190188.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000190188 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 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 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 2 3 8 20 5 21 22 4 9 6 7 6 23 24 25 26 10 12 27 28 29 11 30 11 13 31 14 32 15 33 15 16 17 18 34 19 35 19 36 37 1.5413 1.5166 1.5356 1.1212 1.5305 1.1072 1.1051 1.3715 1.4438 1.5061 1.4578 1.5335 1.1056 1.108 1.1119 1.11 1.4341 1.4027 1.0944 1.0967 1.0954 1.3589 1.0899 1.4444 1.4017 1.0885 1.4037 1.0902 1.4025 1.0894 1.431 1.445 1.4447 1.3629 1.0887 1.3629 1.0888 1.4381 1.0886 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 8 1 1 1 5 5 21 1 1 4 3 3 6 2 2 2 6 6 23 4 4 4 5 5 25 4 4 10 1 1 1 27 27 28 3 3 11 7 7 11 9 9 10 7 7 14 10 10 15 12 12 15 13 13 14 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 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 3 8 20 8 20 20 5 21 22 21 22 22 4 9 9 6 7 7 6 23 24 23 24 24 5 25 26 25 26 26 10 12 12 27 28 29 28 29 29 11 30 30 11 13 13 10 31 31 14 32 32 15 33 33 15 16 16 14 17 17 18 34 34 19 35 35 19 36 36 18 37 37 111.7016 111.2941 107.515 109.7606 108.1788 108.2544 111.0188 109.341 110.143 109.8024 110.3404 106.0705 123.3709 116.3817 120.2466 121.8847 120.1431 117.946 110.7217 110.3796 109.7726 109.9213 109.789 106.1544 113.5787 108.1587 110.1847 109.5833 108.9803 106.0828 118.9053 122.6051 118.4896 111.4078 111.229 111.5193 107.6734 107.739 107.0593 121.193 118.0034 120.8036 118.9751 120.1923 120.8325 120.5369 121.3786 118.0844 121.5559 119.8942 118.5497 120.9778 119.516 119.5062 119.6015 121.6838 118.7147 119.1829 121.9471 118.87 120.7033 118.0445 121.2522 120.6517 118.0195 121.3289 120.5429 121.3101 118.147 120.5174 121.322 118.1606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3 3 3 8 8 8 20 20 20 2 2 8 8 20 20 2 2 2 3 3 3 20 20 20 1 1 1 21 21 21 22 22 22 1 1 9 9 1 1 4 4 3 3 3 7 7 7 3 3 6 6 2 2 2 23 23 23 24 24 24 4 4 12 12 4 4 10 10 3 3 30 30 7 7 13 13 7 7 11 11 7 7 32 32 10 10 33 33 12 12 16 16 12 12 15 15 13 13 14 14 14 14 34 34 15 15 35 35 16 16 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 4 4 4 4 9 9 9 9 6 6 6 6 6 6 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 21 22 5 21 22 5 21 22 4 9 4 9 4 9 27 28 29 27 28 29 27 28 29 6 23 24 6 23 24 6 23 24 6 7 6 7 11 30 11 30 5 25 26 5 25 26 10 12 10 12 4 25 26 4 25 26 4 25 26 11 13 11 13 14 32 14 32 10 31 10 31 9 31 9 31 15 33 15 33 15 16 15 16 14 17 14 17 13 17 13 17 18 34 18 34 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 46.2484 -75.0502 168.767 -76.8215 161.8798 45.697 164.7841 43.4854 -72.6974 -17.633 162.6852 106.3044 -73.3774 -135.7723 44.5459 -57.5081 62.6325 -177.9304 178.317 -61.5424 57.8947 60.4408 -179.4186 -59.9815 -60.8187 177.2327 60.5567 60.2087 -61.7399 -178.4159 176.7771 54.8286 -61.8475 2.2607 -179.64 -178.0693 0.03 179.6279 -0.4302 -0.0645 179.8774 -15.8554 106.0168 -138.4396 166.0053 -72.1226 43.4211 0.0548 -179.9149 178.2278 -1.7419 44.5588 -76.5178 167.805 166.7756 45.699 -69.9782 -76.8069 162.1165 46.4393 -0.106 -179.9881 179.8649 -0.0172 179.951 -0.1985 -0.0187 179.8317 0.0109 179.9237 -179.9294 -0.0165 0.0744 -179.8413 179.9557 0.04 0.0476 -179.9542 -179.8322 0.1659 0.0246 -179.9872 -179.8278 0.1603 -0.0415 179.9717 179.9603 -0.0265 0.0055 179.9928 -179.983 0.0042 -179.9935 0.0117 -0.0052 180.0 179.9866 -0.0163 -0.0002 179.9968 0.0021 -179.9983 179.9967 -0.0036 -0.003 179.9972 -180.0 0.0002 0.0021 -179.998 -179.9976 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 57744 LenC2= 10147 LenP2D= 33324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.21D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00493 0.00630 0.00960 0.01243 0.01493 0.01596 0.01649 0.01660 0.01714 0.01732 0.01835 0.01888 0.01924 0.01984 0.02000 0.02042 0.02047 0.02055 0.02061 0.02079 0.02181 0.02215 0.02325 0.02901 0.03142 0.04282 0.04407 0.04609 0.04948 0.05439 0.05456 0.05493 0.05773 0.06057 0.07416 0.07988 0.08033 0.09608 0.10041 0.11900 0.13398 0.15077 0.15835 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16019 0.16070 0.17203 0.19378 0.21999 0.22265 0.22490 0.23008 0.23794 0.23991 0.24352 0.24692 0.24852 0.25218 0.27719 0.28289 0.28459 0.28732 0.29968 0.31348 0.31676 0.32394 0.32566 0.32848 0.32901 0.33070 0.33179 0.34102 0.34226 0.34303 0.34567 0.34842 0.34850 0.34949 0.34956 0.34971 0.34980 0.34997 0.35367 0.35473 0.37107 0.37194 0.37734 0.38667 0.39201 0.40832 0.41536 0.44446 0.45196 0.45764 0.46924 0.50127 0.51680 0.51718 RFO step: Lambda=-1.53894194D-07. 1 2 0.00110797 0.00000070 0.00000047 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.92572 2.89596 2.94078 2.09856 2.91419 2.09530 2.09207 2.64922 2.72878 2.88499 2.75472 2.91794 2.09072 2.09257 2.09974 2.09283 2.76153 2.68074 2.09027 2.08782 2.08802 2.61740 2.07402 2.72091 2.67498 2.07190 2.68101 2.06967 2.67597 2.07436 2.75497 2.72331 2.72282 2.63056 2.07275 2.63017 2.07272 2.71920 2.07043 2.07047 1.94947 1.95249 1.88761 1.93642 1.87017 1.86294 1.93430 1.91129 1.91376 1.90138 1.93148 1.87042 2.14752 2.04457 2.09109 2.11756 2.08812 2.07730 1.93309 1.92937 1.91254 1.91178 1.91434 1.86137 1.98635 1.89730 1.91556 1.90892 1.90334 1.84723 2.08803 2.13712 2.05801 1.92848 1.94142 1.94177 1.88983 1.88610 1.87404 2.12832 2.06281 2.09201 2.07204 2.09326 2.11785 2.09855 2.10855 2.07602 2.13450 2.09249 2.05618 2.12683 2.07524 2.08111 2.08364 2.12937 2.07018 2.07009 2.13757 2.07553 2.11114 2.07156 2.10048 2.10919 2.07219 2.10181 2.10066 2.09880 2.08373 2.09967 2.09963 2.08389 0.83035 -1.26776 2.96775 -1.35223 2.83285 0.78517 2.88420 0.78609 -1.26159 -0.30185 2.83673 1.88963 -1.25498 -2.36615 0.77243 -1.05483 1.04474 3.13326 3.03857 -1.14505 0.94348 1.00670 3.10627 -1.08840 -1.08301 3.07787 1.03128 1.02100 -1.10130 3.13529 3.07313 0.95082 -1.09577 -0.00010 3.11932 -3.13860 -0.01918 -3.13479 -0.00352 0.00389 3.13516 -0.23550 1.89651 -2.37386 2.92813 -1.22304 0.78977 0.02289 -3.11070 -3.14037 0.00924 0.76601 -1.35958 2.91106 2.89862 0.77303 -1.23951 -1.34722 2.81037 0.79783 -0.01129 3.13881 3.12265 -0.01044 3.14140 0.00555 0.00769 -3.12816 0.00789 3.13729 -3.12322 0.00619 -0.00390 -3.13353 3.12907 -0.00056 0.00540 -3.13905 -3.12746 0.01127 0.00019 3.14100 3.13615 -0.00622 0.00263 3.14143 -3.13610 0.00271 -0.00548 3.13881 3.13687 -0.00203 -3.13919 0.00166 0.00163 -3.14072 -3.13760 0.00340 0.00119 -3.14099 -0.00034 3.14106 -3.14117 0.00023 0.00011 3.14152 -3.14088 0.00053 -0.00055 3.14121 3.14123 -0.00019 0.00007 -0.00005 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00008 0.00008 -0.00002 0.00007 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00005 -0.00003 0.00000 -0.00002 0.00001 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00005 0.00001 -0.00006 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 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0.00071 0.00049 0.00057 0.00091 0.00069 0.00011 0.00031 -0.00009 0.00011 -0.00013 -0.00051 -0.00043 0.00001 -0.00036 -0.00029 -0.00017 -0.00054 -0.00047 0.00035 0.00029 0.00015 0.00010 -0.00024 -0.00038 -0.00005 -0.00019 0.00010 -0.00015 0.00021 -0.00004 -0.00045 -0.00020 -0.00040 -0.00015 -0.00004 -0.00010 -0.00010 -0.00015 -0.00007 -0.00001 0.00007 0.00013 -0.00008 -0.00011 -0.00002 -0.00005 0.00013 0.00016 0.00007 0.00010 -0.00014 -0.00006 -0.00008 0.00000 -0.00005 -0.00006 -0.00008 -0.00009 0.00003 0.00008 -0.00005 0.00000 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00006 -0.00003 0.00020 -0.00023 -0.00020 0.00007 0.00005 0.00003 0.00005 -0.00024 0.00027 -0.00018 0.00021 -0.00010 -0.00001 0.00006 0.00000 0.00010 -0.00008 -0.00010 -0.00007 0.00002 -0.00003 -0.00010 -0.00002 0.00019 -0.00007 0.00002 -0.00007 0.00006 -0.00001 -0.00001 0.00001 0.00013 0.00016 -0.00007 0.00000 -0.00007 0.00000 0.00014 0.00000 0.00000 0.00006 -0.00008 -0.00018 0.00034 -0.00019 0.00003 0.00026 0.00006 0.00009 -0.00006 0.00007 -0.00044 0.00007 0.00001 -0.00009 0.00025 0.00010 -0.00036 0.00012 0.00007 -0.00006 0.00010 0.00002 -0.00027 -0.00010 0.00034 -0.00021 0.00017 0.00005 -0.00026 0.00000 -0.00010 0.00010 0.00008 -0.00014 0.00027 -0.00016 -0.00001 -0.00005 0.00000 0.00017 -0.00017 -0.00009 0.00002 0.00006 0.00006 -0.00010 0.00003 -0.00007 -0.00008 0.00015 -0.00011 0.00011 0.00000 -0.00001 0.00001 0.00000 0.00008 -0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00012 0.00012 -0.00001 -0.00012 0.00012 -0.00099 -0.00111 -0.00067 -0.00142 -0.00155 -0.00110 -0.00129 -0.00142 -0.00097 0.00131 0.00063 0.00151 0.00082 0.00162 0.00093 0.00000 -0.00024 -0.00022 -0.00027 -0.00052 -0.00049 -0.00025 -0.00049 -0.00047 0.00048 0.00022 0.00055 0.00068 0.00042 0.00075 0.00014 -0.00012 0.00021 -0.00109 -0.00119 -0.00039 -0.00049 0.00112 0.00104 0.00046 0.00038 0.00052 0.00092 0.00069 0.00061 0.00101 0.00078 0.00004 0.00023 -0.00005 0.00014 -0.00027 -0.00076 -0.00058 -0.00004 -0.00053 -0.00034 -0.00029 -0.00079 -0.00060 0.00047 0.00035 0.00028 0.00017 -0.00031 -0.00047 -0.00012 -0.00029 0.00006 -0.00006 0.00013 0.00002 -0.00051 -0.00040 -0.00039 -0.00028 -0.00006 -0.00010 -0.00018 -0.00022 -0.00004 0.00003 0.00013 0.00020 -0.00010 -0.00011 -0.00006 -0.00007 0.00015 0.00016 0.00008 0.00009 -0.00014 -0.00005 -0.00007 0.00002 -0.00006 -0.00007 -0.00007 -0.00008 0.00004 0.00009 -0.00006 0.00000 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00007 -0.00004 2.92592 2.89572 2.94058 2.09863 2.91424 2.09533 2.09211 2.64898 2.72905 2.88481 2.75493 2.91784 2.09071 2.09263 2.09974 2.09292 2.76145 2.68064 2.09020 2.08784 2.08799 2.61730 2.07400 2.72110 2.67492 2.07192 2.68094 2.06973 2.67596 2.07434 2.75498 2.72344 2.72298 2.63049 2.07274 2.63010 2.07272 2.71934 2.07043 2.07047 1.94952 1.95241 1.88743 1.93677 1.86999 1.86297 1.93456 1.91135 1.91385 1.90132 1.93155 1.86998 2.14760 2.04458 2.09100 2.11781 2.08822 2.07694 1.93321 1.92944 1.91248 1.91189 1.91436 1.86109 1.98625 1.89764 1.91534 1.90909 1.90339 1.84697 2.08803 2.13702 2.05811 1.92855 1.94128 1.94204 1.88968 1.88609 1.87399 2.12832 2.06298 2.09183 2.07196 2.09328 2.11792 2.09862 2.10845 2.07605 2.13443 2.09241 2.05633 2.12672 2.07535 2.08111 2.08363 2.12938 2.07018 2.07016 2.13753 2.07549 2.11116 2.07157 2.10046 2.10921 2.07219 2.10178 2.10065 2.09868 2.08385 2.09967 2.09951 2.08401 0.82937 -1.26887 2.96708 -1.35365 2.83130 0.78407 2.88291 0.78467 -1.26256 -0.30054 2.83736 1.89114 -1.25416 -2.36453 0.77337 -1.05483 1.04449 3.13304 3.03830 -1.14556 0.94298 1.00645 3.10577 -1.08886 -1.08253 3.07809 1.03183 1.02168 -1.10088 3.13604 3.07327 0.95071 -1.09556 -0.00119 3.11813 -3.13899 -0.01967 -3.13368 -0.00248 0.00434 3.13554 -0.23498 1.89743 -2.37317 2.92874 -1.22203 0.79055 0.02292 -3.11047 -3.14042 0.00937 0.76573 -1.36035 2.91048 2.89858 0.77250 -1.23985 -1.34752 2.80959 0.79723 -0.01082 3.13916 3.12294 -0.01027 3.14110 0.00508 0.00757 -3.12845 0.00795 3.13724 -3.12308 0.00621 -0.00441 -3.13392 3.12868 -0.00084 0.00534 -3.13915 -3.12764 0.01105 0.00015 3.14103 3.13628 -0.00603 0.00253 3.14132 -3.13615 0.00264 -0.00533 3.13897 3.13695 -0.00194 -3.13933 0.00160 0.00155 -3.14070 -3.13766 0.00333 0.00112 -3.14107 -0.00030 3.14116 -3.14123 0.00023 0.00014 3.14153 -3.14084 0.00055 -0.00057 3.14122 3.14116 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.005787 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.846105e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 2 3 8 20 5 21 22 4 9 6 7 6 23 24 25 26 10 12 27 28 29 11 30 11 13 31 14 32 15 33 15 16 17 18 34 19 35 19 36 37 1.5482 1.5325 1.5562 1.1105 1.5421 1.1088 1.1071 1.4019 1.444 1.5267 1.4577 1.5441 1.1064 1.1073 1.1111 1.1075 1.4613 1.4186 1.1061 1.1048 1.1049 1.3851 1.0975 1.4398 1.4155 1.0964 1.4187 1.0952 1.4161 1.0977 1.4579 1.4411 1.4409 1.392 1.0968 1.3918 1.0968 1.4389 1.0956 1.0956 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 8 1 1 1 5 5 21 1 1 4 3 3 6 2 2 2 6 6 23 4 4 4 5 5 25 4 4 10 1 1 1 27 27 28 3 3 11 7 7 11 9 9 10 7 7 14 10 10 15 12 12 15 13 13 14 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 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 3 8 20 8 20 20 5 21 22 21 22 22 4 9 9 6 7 7 6 23 24 23 24 24 5 25 26 25 26 26 10 12 12 27 28 29 28 29 29 11 30 30 11 13 13 10 31 31 14 32 32 15 33 33 15 16 16 14 17 17 18 34 34 19 35 35 19 36 36 18 37 37 111.6961 111.8696 108.1523 110.9488 107.1531 106.7387 110.8273 109.5089 109.6501 108.941 110.6654 107.1674 123.0441 117.1453 119.8104 121.3271 119.6404 119.0205 110.7577 110.5447 109.5804 109.5372 109.6834 106.6484 113.8095 108.7073 109.7533 109.3731 109.0533 105.8384 119.6351 122.4479 117.9154 110.4935 111.2351 111.2553 108.2795 108.0656 107.3746 121.9439 118.1902 119.8632 118.7194 119.9348 121.3439 120.2383 120.811 118.9471 122.2979 119.8909 117.8104 121.8581 118.9028 119.2389 119.3836 122.0038 118.6125 118.6072 122.4735 118.9191 120.9597 118.6918 120.3485 120.8475 118.7275 120.425 120.3587 120.2523 119.389 120.3025 120.2997 119.3979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3 3 3 8 8 8 20 20 20 2 2 8 8 20 20 2 2 2 3 3 3 20 20 20 1 1 1 21 21 21 22 22 22 1 1 9 9 1 1 4 4 3 3 3 7 7 7 3 3 6 6 2 2 2 23 23 23 24 24 24 4 4 12 12 4 4 10 10 3 3 30 30 7 7 13 13 7 7 11 11 7 7 32 32 10 10 33 33 12 12 16 16 12 12 15 15 13 13 14 14 14 14 34 34 15 15 35 35 16 16 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 4 4 4 4 9 9 9 9 6 6 6 6 6 6 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 21 22 5 21 22 5 21 22 4 9 4 9 4 9 27 28 29 27 28 29 27 28 29 6 23 24 6 23 24 6 23 24 6 7 6 7 11 30 11 30 5 25 26 5 25 26 10 12 10 12 4 25 26 4 25 26 4 25 26 11 13 11 13 14 32 14 32 10 31 10 31 9 31 9 31 15 33 15 33 15 16 15 16 14 17 14 17 13 17 13 17 18 34 18 34 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 47.5758 -72.6372 170.0394 -77.4769 162.3101 44.9867 165.2526 45.0396 -72.2839 -17.2949 162.5325 108.2676 -71.9051 -135.5703 44.2571 -60.4372 59.859 179.5225 174.0974 -65.6064 54.0572 57.6797 177.9759 -62.3605 -62.0517 176.3492 59.0883 58.4991 -63.1 179.6391 176.0773 54.4782 -62.7827 -0.0056 178.7239 -179.8285 -1.099 -179.6105 -0.2018 0.2227 179.6314 -13.4933 108.6621 -136.0122 167.7695 -70.0751 45.2506 1.3113 -178.2298 -179.9298 0.5292 43.8889 -77.8985 166.7917 166.0785 44.2912 -71.0187 -77.1902 161.0224 45.7126 -0.6469 179.8404 178.9149 -0.5979 179.989 0.3181 0.4404 -179.2305 0.4519 179.7535 -178.9471 0.3545 -0.2233 -179.5378 179.2824 -0.0322 0.3095 -179.8544 -179.1902 0.6459 0.0109 179.966 179.6884 -0.3566 0.1505 179.9905 -179.685 0.155 -0.3138 179.8404 179.7296 -0.1162 -179.8623 0.0948 0.0931 -179.9498 -179.7712 0.1948 0.0684 -179.9656 -0.0194 179.9697 -179.9758 0.0133 0.0061 179.9961 -179.9594 0.0306 -0.0318 179.9781 179.9791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 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-6066.8751 -1327.6418 -253.3491 42.4958 36.4754 28.6017 5.0886 8.3593 -0.1522 -1245.7281 -1212.1809 -299.8886 9.6807 9.5796 -6.4597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:8,19,18,5,2,17,16,6,11,9,13,12,1,15,14,10,3,4,7/CRV:2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37CCC3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4s5;s4;s1;s3;s7;s9s10;s7;s10;s12;s13s14;s14;s15;s16;s17s18;s1;s2;s2;s5;s5;s6;s6;s8;s8;s8;s9;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.548223 0.000000 1.532475 2.549452 0.000000 2.580073 2.907735 1.401905 0.000000 2.544195 1.542122 2.903068 2.572607 0.000000 3.031354 2.539742 2.553742 1.526672 1.544108 0.000000 3.906701 4.351900 2.472182 1.457735 3.912035 2.571961 0.000000 1.556192 2.571703 2.544705 3.564429 3.228396 3.969437 4.788409 0.000000 2.540258 3.858076 1.444009 2.462367 4.340541 3.876468 2.840836 3.186384 0.000000 4.403700 5.235497 2.874255 2.523331 5.086456 3.913936 1.461337 5.155679 2.449528 0.000000 3.836398 5.004081 2.473861 2.874063 5.228779 4.400652 2.496151 4.457734 1.385069 1.439841 0.000000 5.099926 5.238798 3.783434 2.521190 4.479946 2.962710 1.418586 5.979412 4.258352 2.467579 3.777343 0.000000 5.819073 6.612595 4.289692 3.816066 6.360328 5.062662 2.490736 6.527218 3.747615 1.415541 2.489435 2.832005 0.000000 6.372317 6.624219 4.957051 3.828340 5.896098 4.380508 2.485141 7.205706 5.128383 2.862293 4.301892 1.418731 2.471339 0.000000 6.686706 7.233760 5.170065 4.350274 6.731222 5.282873 2.892899 7.450382 4.924275 2.474872 3.794189 2.483514 1.416060 1.457868 0.000000 7.601095 7.665237 6.259098 5.022428 6.770333 5.256997 3.809001 8.437899 6.543192 4.303052 5.742739 2.501345 3.778613 1.441113 2.492872 0.000000 8.108472 8.671838 6.584508 5.790824 8.147489 6.680608 4.333235 8.839801 6.227357 3.804069 4.993801 3.789945 2.504443 2.496598 1.440854 2.844756 0.000000 8.828691 8.988814 7.422482 6.267563 8.138001 6.620609 4.950607 9.637176 7.524349 5.141140 6.551767 3.769305 4.272294 2.465474 2.856673 1.392035 2.455354 0.000000 9.054464 9.440497 7.563885 6.594663 8.753495 7.241069 5.164431 9.817985 7.387876 4.938511 6.234001 4.279191 3.769110 2.860656 2.463698 2.456226 1.391825 1.438940 0.000000 1.110509 2.168297 2.141386 3.342979 3.478302 3.919378 4.534451 2.156482 2.677391 4.809371 4.018653 5.791120 6.192778 6.991964 7.172061 8.265945 8.559318 9.444561 9.576175 0.000000 2.184708 1.108783 2.899485 3.129637 2.171997 2.757028 4.449371 3.506408 4.116693 5.333420 5.166808 5.257234 6.656073 6.603456 7.228827 7.603195 8.640460 8.911069 9.377440 2.403139 0.000000 2.185259 1.107074 3.496324 3.974710 2.192888 3.506106 5.428926 2.700687 4.701527 6.277851 5.939876 6.305280 7.669682 7.700454 8.317697 8.715767 9.757616 10.052378 10.525778 2.582226 1.783156 0.000000 3.509149 2.190817 3.958289 3.502585 1.106361 2.179658 4.736619 4.166659 5.402051 6.012185 6.258057 5.069562 7.223763 6.468659 7.451841 7.167890 8.834781 8.558002 9.313277 4.327792 2.536818 2.507326 0.000000 2.775090 2.179200 3.176022 2.968219 1.107339 2.182270 4.235975 2.891787 4.510662 5.323216 5.405649 4.830908 6.583550 6.202135 6.986487 7.083501 8.385762 8.424819 9.009532 3.827426 3.089295 2.545773 1.775450 0.000000 3.646351 2.931263 3.189115 2.157197 2.181091 1.111136 2.920178 4.817375 4.435258 4.273723 4.867178 3.048169 5.309604 4.393907 5.393025 5.131461 6.737920 6.493881 7.198627 4.335049 2.719057 3.886434 2.414930 3.078499 0.000000 3.934025 3.482476 3.351523 2.167968 2.174228 1.107477 2.764594 4.606639 4.557062 4.173183 4.883777 2.736018 5.140977 4.073928 5.136410 4.763055 6.462436 6.134969 6.876819 4.905533 3.809178 4.336011 2.579033 2.418839 1.769980 0.000000 2.202391 2.831984 3.504096 4.519329 3.695874 4.721679 5.816549 1.106122 4.141504 6.216732 5.466795 6.979201 7.600086 8.244746 8.526584 9.451168 9.924052 10.678601 10.893705 2.479656 3.738896 2.512964 4.445784 3.368949 5.485150 5.392610 0.000000 2.210846 2.838199 2.857049 3.506847 2.939858 3.699537 4.685335 1.104826 3.657429 5.213153 4.751320 5.722513 6.530926 6.954685 7.315509 8.097974 8.693164 9.313882 9.581647 3.092158 3.896202 2.995021 3.848730 2.262959 4.686711 4.096428 1.791859 0.000000 2.211183 3.535862 2.766208 3.941189 4.184021 4.672186 4.937508 1.104935 2.875177 4.992568 4.074404 6.226791 6.292482 7.320790 7.353555 8.630024 8.681024 9.735607 9.758776 2.521543 4.357024 3.746345 5.185237 3.827312 5.537410 5.265014 1.789527 1.780619 0.000000 2.691018 4.175322 2.187938 3.441095 4.933752 4.739782 3.938063 3.072709 1.097524 3.446542 2.153330 5.355661 4.639118 6.201496 5.901865 7.624494 7.142788 8.571237 8.359038 2.484162 4.464270 4.830196 5.989031 5.043950 5.303538 5.481890 3.858334 3.781882 2.514251 0.000000 4.702679 5.974050 3.470381 3.970451 6.291530 5.497048 3.487883 5.188922 2.162448 2.191661 1.096402 4.655077 2.718307 4.936893 4.131104 6.352177 5.106066 6.981604 6.443989 4.728456 6.120641 6.857491 7.332161 6.430254 5.941734 5.960087 6.148363 5.552062 4.618286 2.493173 0.000000 5.248975 5.071216 4.151803 2.760819 4.087542 2.588533 2.181845 6.143668 4.920910 3.469275 4.671678 1.095225 3.926963 2.159209 3.465454 2.705358 4.653498 4.091628 4.898576 6.022908 5.072761 6.083404 4.469440 4.488977 2.527266 2.138237 7.064364 5.791523 6.565242 6.000372 5.623705 0.000000 6.412688 7.365721 4.922307 4.691388 7.252332 6.035633 3.481154 7.033563 4.087046 2.170420 2.708448 3.929676 1.097702 3.468624 2.174554 4.663402 2.738000 4.919684 4.122879 6.664695 7.414702 8.391293 8.166271 7.439143 6.307566 6.168965 8.090799 7.121625 6.642715 4.792879 2.474044 5.024655 0.000000 7.682886 7.532508 6.472108 5.132687 6.499189 5.040515 4.145607 8.534854 6.977954 4.939569 6.356316 2.730253 4.657038 2.190354 3.483300 1.096850 3.941606 2.164198 3.454799 8.411077 7.458948 8.536227 6.739215 6.836053 4.827380 4.433344 9.492886 8.126904 8.857752 8.074589 7.083696 2.472803 5.618299 0.000000 8.550500 9.264551 7.018808 6.406161 8.865589 7.448804 4.972909 9.225396 6.443717 4.149507 5.112680 4.669255 2.738254 3.486160 2.190503 3.941590 1.096835 3.454640 2.164809 8.913607 9.243623 10.340131 9.624657 9.076573 7.553397 7.309152 10.310356 9.149634 8.943663 7.250464 4.986836 5.612053 2.512878 5.038439 0.000000 9.757895 9.812816 8.393257 7.180980 8.878387 7.380223 5.926735 10.570718 8.570611 6.212680 7.631931 4.660187 5.367893 3.460249 3.952173 2.162158 3.438886 1.095626 2.195057 10.401933 9.715489 10.857285 9.200194 9.168296 7.191798 6.817702 11.595283 10.199789 10.718825 9.628571 8.076714 4.797805 5.997160 2.498214 4.349212 0.000000 10.112907 10.527892 8.610983 7.675786 9.848457 8.336423 6.237402 10.857504 8.360533 5.918449 7.151663 5.374772 4.662990 3.956162 3.459216 3.439650 2.162488 2.195171 1.095646 10.610089 10.454403 11.614755 10.403314 10.093050 8.281540 7.959130 11.939744 10.624272 10.755504 9.296820 7.253985 5.974576 4.834803 4.348935 2.500051 2.514425 0.000000 0.9952850 0.2081441 0.1765146 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= 219 219 220 220 220 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 57744 LenC2= 10121 LenP2D= 33142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.34D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -733.520875915972 -733.637192777070 -0.116316861097 -733.825385048779 -0.188192271710 -733.824179498596 0.001205550183 -733.832932157346 -0.008752658750 -733.834026781926 -0.001094624579 -733.834043927053 -0.000017145127 -733.834055394171 -0.000011467118 -733.833913512204 0.000141881967 -733.833913539524 -0.000000027320 -733.833913732492 -0.000000192967 -733.833913932653 -0.000000200162 -733.833913972732 -0.000000040078 -733.833913974138 -0.000000001407 -733.833913974286 -0.000000000148 -733.833913974244 0.000000000043 -733.833913974 16 7.306220465407e+02 -4.332519789053e+03 1.553234589713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.58264839e-01 -1.32937656e-01 1.53128282e-02 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 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 1 1 1 1 1 1 0.006385804 -0.000875443 0.009376973 0.004768421 -0.000354963 0.004361867 0.011838583 0.017070973 0.003591035 -0.018274302 -0.010772026 -0.001226910 0.001767101 -0.005451607 -0.002703258 -0.000882034 -0.009785544 -0.000730020 0.013380307 -0.004033053 0.000051524 0.001886993 0.002502266 -0.004005532 0.015521406 -0.007201364 -0.000677630 0.006048332 0.015261487 0.000556575 -0.020989395 0.003151377 -0.000829489 0.002001751 -0.007153009 0.000074801 -0.001298652 0.003430562 0.000077421 -0.006552481 -0.014592171 -0.000525926 -0.013852594 0.009864851 -0.000149226 0.022268149 -0.001883267 0.000670807 0.018088742 0.012877704 0.000944265 -0.020811127 0.005120837 -0.000596496 -0.015440550 -0.014647654 -0.000933761 -0.002700411 -0.002342056 -0.005600595 -0.001932579 -0.001013234 0.000882968 0.001640950 0.000792789 -0.000908446 -0.000209546 -0.000743134 0.000262837 -0.000126378 0.000345749 0.000276539 -0.000020072 -0.001236572 -0.000775617 0.001283725 0.000478468 0.001581535 0.007695144 -0.000857115 0.001075492 -0.002443604 -0.003009998 -0.003644832 -0.001251787 0.006075654 -0.001723003 0.003164121 0.003661020 0.000650285 -0.001178985 0.005388821 0.000383255 -0.000458114 -0.002936451 0.000435352 -0.001108059 0.005081185 0.000087686 0.000887584 -0.005368337 -0.000105582 -0.002053819 0.005051912 0.000078726 -0.002579909 -0.004399161 -0.000201767 -0.004462719 0.002500505 -0.000081854 0.022268149 0.006946004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -733.840175469674 -733.840182484468 -0.000007014794 -733.840182407036 0.000000077433 -733.840182543567 -0.000000136531 -733.840182546481 -0.000000002914 -733.840182548330 -0.000000001849 -733.840182548517 -0.000000000186 -733.840182548526 -0.000000000009 -733.840182548515 0.000000000011 -733.840182549 9 7.298696926727e+02 -4.306212217371e+03 1.540523485273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 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 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 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.17431 0.81406 0.71947 0.63384 0.85958 0.88646 0.87649 0.07520 0.08428 0.08467 1.17429 0.81422 0.72136 0.64810 0.90422 0.85506 0.89850 0.18494 0.05720 0.17272 1.17439 0.81379 0.75000 0.46705 0.90682 0.91350 0.76141 -0.16843 -0.17498 0.22140 1.17436 0.81371 0.74665 0.46567 0.90927 0.90306 0.76909 -0.08848 -0.01480 0.22403 1.17428 0.81422 0.71991 0.64104 0.85280 0.90162 0.90534 0.07171 0.19015 0.18305 1.17424 0.81416 0.72008 0.65228 0.88599 0.87588 0.91836 0.11848 0.15171 0.20457 1.17433 0.81369 0.74647 0.50691 0.92205 0.91061 0.77529 -0.06133 -0.22491 0.21865 1.17427 0.81429 0.72567 0.69683 0.90450 0.91972 0.87414 0.22389 0.24643 0.15407 1.17437 0.81397 0.74962 0.55785 0.93753 0.91945 0.76033 0.16574 0.09800 0.25968 1.17434 0.81377 0.75279 0.45224 0.92909 0.91147 0.76933 -0.11777 -0.36688 0.20497 1.17436 0.81396 0.74887 0.57325 0.92659 0.92949 0.76391 0.16181 0.16972 0.25141 1.17432 0.81385 0.74425 0.61390 0.91949 0.93933 0.76674 0.16904 0.23699 0.26833 1.17434 0.81386 0.74618 0.61030 0.92308 0.93444 0.76342 0.25319 0.22499 0.26261 1.17435 0.81377 0.75287 0.45463 0.92945 0.90925 0.76808 -0.10483 -0.31759 0.20649 1.17434 0.81379 0.75298 0.45623 0.92568 0.91322 0.77091 -0.08914 -0.32550 0.20670 1.17438 0.81400 0.75253 0.55075 0.92319 0.93041 0.75848 0.08773 0.19286 0.25328 1.17438 0.81400 0.75268 0.55043 0.91262 0.94100 0.75802 0.07504 0.19375 0.25248 1.17441 0.81413 0.75345 0.53442 0.93234 0.91674 0.75498 0.06915 0.04670 0.25079 1.17441 0.81414 0.75349 0.53567 0.94037 0.90837 0.75561 0.14135 -0.02916 0.25080 0.51613 0.26481 0.51390 0.27838 0.51459 0.28583 0.51497 0.27573 0.51478 0.27706 0.51098 0.26572 0.51389 0.26591 0.51185 0.27191 0.51152 0.26277 0.51212 0.26119 0.51710 0.24848 0.51656 0.24412 0.51838 0.23224 0.51579 0.23924 0.51662 0.24279 0.51621 0.24384 0.51626 0.25728 0.51619 0.25716 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H H H H H -0.208336 -0.430622 0.335048 0.097423 -0.454111 -0.515759 0.218236 -0.733804 -0.436560 0.476648 -0.513374 -0.646222 -0.706423 0.413522 0.400798 -0.437612 -0.424387 -0.247110 -0.245056 0.219057 0.207727 0.199580 0.209293 0.208161 0.223301 0.220193 0.216243 0.225709 0.226693 0.234419 0.239317 0.249384 0.244965 0.240583 0.239957 0.226464 0.226652 0.00000 3.89783951e-01 -1.44313591e-01 3.04825948e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9907 -0.3668 0.0775 1.0593 -98.9755 -100.5146 -118.7042 -0.6944 0.8306 0.2658 7.0892 5.5502 -12.6394 -0.6944 0.8306 0.2658 -62.4843 16.3504 4.7569 -24.4729 5.2403 2.1256 2.6926 -1.4868 2.7792 0.2063 -6199.4958 -1346.9738 -250.4850 42.2522 49.9996 30.1434 7.0227 22.7010 4.9378 -1270.4325 -1246.4800 -304.8463 8.9519 13.5815 -6.8851 0 -733.8401825 3.9E-9 3.854E-5 5.2706692,4.1264266,-9.3970958,-0.5162444,0.6175362,0.1976025 C01 [X(C19H18)] 0.389784 -0.1443136 0.0304826 @ -0.000059339 0.000072127 -0.000071091 -0.000009995 -0.000014881 -0.000054788 0.000007538 -0.000156565 -0.000011681 0.000185920 0.000049651 -0.000015061 -0.000054724 -0.000004794 0.000056206 0.000000752 0.000036502 0.000027667 -0.000110021 0.000015442 -0.000004033 0.000008461 0.000022919 0.000086957 -0.000046658 0.000080849 0.000004292 -0.000058574 -0.000064652 0.000013474 0.000087604 0.000007784 -0.000004079 -0.000006931 0.000009417 0.000017235 0.000016184 0.000030818 0.000003045 0.000038763 0.000039224 0.000002598 0.000066973 -0.000024859 0.000000578 -0.000062207 -0.000015161 -0.000005192 -0.000064581 -0.000008120 0.000005597 0.000034866 -0.000037981 0.000002743 0.000006367 0.000060959 0.000002213 -0.000009102 -0.000009646 0.000007486 0.000024931 -0.000021367 0.000005965 0.000018587 -0.000014907 0.000022984 0.000001932 -0.000007529 -0.000025768 0.000008026 -0.000022076 -0.000011389 -0.000017539 -0.000032367 -0.000019746 -0.000021906 -0.000003912 -0.000009539 -0.000005877 -0.000006641 -0.000014124 -0.000001205 -0.000005469 -0.000003053 0.000009001 -0.000005958 -0.000018056 -0.000006811 0.000007081 -0.000007060 0.000003040 0.000009985 0.000002784 0.000013051 -0.000010512 -0.000008857 -0.000003824 0.000000696 0.000006489 0.000002516 0.000000264 0.000000027 0.000003591 0.000010837 0.000007411 0.000001661 -0.000002677 0.000003534 -0.000000470 0.000015519 0.000004233 228.2032999999999 AuxInfo=1/0/N:8,19,18,5,2,17,16,6,11,9,13,12,1,15,14,10,3,4,7/CRV:2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37CCC3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4s5;s4;s1;s3;s7;s9s10;s7;s10;s12;s13s14;s14;s15;s16;s17s18;s1;s2;s2;s5;s5;s6;s6;s8;s8;s8;s9;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000190188 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:8,19,18,5,2,17,16,6,11,9,13,12,1,15,14,10,3,4,7/CRV:2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37CCC3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4s5;s4;s1;s3;s7;s9s10;s7;s10;s12;s13s14;s14;s15;s16;s17s18;s1;s2;s2;s5;s5;s6;s6;s8;s8;s8;s9;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28374.inp" -scrdir="/scratch/" chk=000190188-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 000190188 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 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 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000169 0.000039 0.005431 0.001193 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.951034e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1301.9788587051 226 528 226 66 66 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:8,19,18,5,2,17,16,6,11,9,13,12,1,15,14,10,3,4,7/CRV:2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37CCC3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4s5;s4;s1;s3;s7;s9s10;s7;s10;s12;s13s14;s14;s15;s16;s17s18;s1;s2;s2;s5;s5;s6;s6;s8;s8;s8;s9;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.548223 0.000000 1.532474 2.549453 0.000000 2.580073 2.907735 1.401906 0.000000 2.544194 1.542121 2.903068 2.572607 0.000000 3.031354 2.539742 2.553742 1.526672 1.544108 0.000000 3.906701 4.351901 2.472182 1.457735 3.912035 2.571961 0.000000 1.556192 2.571703 2.544704 3.564429 3.228396 3.969437 4.788409 0.000000 2.540258 3.858077 1.444009 2.462368 4.340542 3.876469 2.840837 3.186384 0.000000 4.403700 5.235497 2.874255 2.523331 5.086456 3.913936 1.461337 5.155678 2.449528 0.000000 3.836398 5.004081 2.473861 2.874063 5.228779 4.400652 2.496152 4.457733 1.385069 1.439842 0.000000 5.099925 5.238798 3.783433 2.521189 4.479946 2.962710 1.418586 5.979411 4.258353 2.467579 3.777343 0.000000 5.819072 6.612595 4.289691 3.816065 6.360327 5.062662 2.490736 6.527217 3.747615 1.415540 2.489435 2.832005 0.000000 6.372316 6.624220 4.957051 3.828340 5.896098 4.380508 2.485141 7.205706 5.128383 2.862293 4.301892 1.418731 2.471338 0.000000 6.686705 7.233760 5.170065 4.350274 6.731221 5.282872 2.892898 7.450381 4.924275 2.474872 3.794189 2.483513 1.416060 1.457867 0.000000 7.601094 7.665237 6.259097 5.022427 6.770333 5.256997 3.809001 8.437899 6.543192 4.303052 5.742739 2.501345 3.778613 1.441113 2.492872 0.000000 8.108472 8.671839 6.584508 5.790824 8.147490 6.680608 4.333235 8.839801 6.227358 3.804069 4.993801 3.789945 2.504444 2.496598 1.440854 2.844757 0.000000 8.828691 8.988814 7.422481 6.267563 8.138001 6.620609 4.950607 9.637176 7.524349 5.141140 6.551767 3.769306 4.272294 2.465474 2.856673 1.392035 2.455353 0.000000 9.054464 9.440498 7.563885 6.594662 8.753495 7.241069 5.164431 9.817984 7.387876 4.938511 6.234001 4.279191 3.769110 2.860656 2.463698 2.456226 1.391824 1.438940 0.000000 1.110510 2.168297 2.141387 3.342980 3.478302 3.919379 4.534451 2.156481 2.677392 4.809371 4.018653 5.791120 6.192778 6.991964 7.172061 8.265946 8.559319 9.444561 9.576175 0.000000 2.184708 1.108782 2.899485 3.129638 2.171997 2.757028 4.449371 3.506408 4.116693 5.333420 5.166808 5.257234 6.656073 6.603456 7.228827 7.603195 8.640461 8.911069 9.377440 2.403140 0.000000 2.185259 1.107074 3.496324 3.974710 2.192888 3.506106 5.428926 2.700687 4.701527 6.277850 5.939876 6.305280 7.669682 7.700453 8.317696 8.715767 9.757616 10.052377 10.525778 2.582226 1.783154 0.000000 3.509148 2.190816 3.958289 3.502585 1.106361 2.179657 4.736618 4.166658 5.402051 6.012185 6.258057 5.069561 7.223762 6.468659 7.451840 7.167889 8.834781 8.558001 9.313276 4.327792 2.536818 2.507326 0.000000 2.775090 2.179199 3.176022 2.968219 1.107338 2.182270 4.235975 2.891787 4.510662 5.323217 5.405649 4.830908 6.583550 6.202135 6.986487 7.083501 8.385762 8.424819 9.009532 3.827426 3.089294 2.545772 1.775449 0.000000 3.646351 2.931263 3.189115 2.157197 2.181092 1.111136 2.920178 4.817374 4.435258 4.273723 4.867178 3.048169 5.309604 4.393907 5.393024 5.131460 6.737920 6.493880 7.198627 4.335049 2.719057 3.886433 2.414929 3.078499 0.000000 3.934024 3.482476 3.351523 2.167968 2.174228 1.107477 2.764594 4.606639 4.557062 4.173183 4.883777 2.736018 5.140977 4.073928 5.136409 4.763054 6.462436 6.134969 6.876819 4.905533 3.809178 4.336011 2.579032 2.418838 1.769980 0.000000 2.202392 2.831984 3.504096 4.519329 3.695873 4.721678 5.816549 1.106123 4.141504 6.216732 5.466795 6.979200 7.600086 8.244746 8.526584 9.451168 9.924052 10.678601 10.893705 2.479656 3.738896 2.512964 4.445783 3.368949 5.485150 5.392609 0.000000 2.210845 2.838198 2.857049 3.506846 2.939856 3.699536 4.685335 1.104827 3.657429 5.213153 4.751320 5.722512 6.530925 6.954685 7.315509 8.097974 8.693164 9.313881 9.581647 3.092157 3.896201 2.995021 3.848729 2.262958 4.686710 4.096428 1.791860 0.000000 2.211183 3.535863 2.766208 3.941189 4.184020 4.672186 4.937508 1.104935 2.875177 4.992567 4.074404 6.226790 6.292482 7.320789 7.353554 8.630023 8.681024 9.735606 9.758775 2.521543 4.357024 3.746345 5.185237 3.827313 5.537410 5.265014 1.789528 1.780620 0.000000 2.691017 4.175322 2.187937 3.441095 4.933752 4.739781 3.938063 3.072708 1.097523 3.446542 2.153330 5.355661 4.639117 6.201496 5.901865 7.624494 7.142789 8.571236 8.359038 2.484162 4.464270 4.830196 5.989030 5.043949 5.303538 5.481890 3.858334 3.781882 2.514250 0.000000 4.702679 5.974051 3.470380 3.970451 6.291530 5.497048 3.487883 5.188921 2.162448 2.191661 1.096402 4.655077 2.718307 4.936893 4.131104 6.352177 5.106067 6.981604 6.443990 4.728456 6.120641 6.857491 7.332160 6.430254 5.941734 5.960086 6.148363 5.552062 4.618285 2.493173 0.000000 5.248975 5.071217 4.151804 2.760820 4.087543 2.588533 2.181845 6.143669 4.920911 3.469276 4.671679 1.095225 3.926963 2.159209 3.465454 2.705357 4.653498 4.091628 4.898576 6.022909 5.072761 6.083404 4.469440 4.488977 2.527266 2.138238 7.064364 5.791523 6.565243 6.000372 5.623705 0.000000 6.412688 7.365723 4.922307 4.691388 7.252333 6.035634 3.481154 7.033563 4.087046 2.170421 2.708448 3.929676 1.097702 3.468624 2.174555 4.663403 2.738000 4.919684 4.122879 6.664695 7.414702 8.391293 8.166271 7.439143 6.307566 6.168965 8.090799 7.121626 6.642715 4.792880 2.474045 5.024656 0.000000 7.682887 7.532509 6.472109 5.132687 6.499190 5.040516 4.145607 8.534854 6.977955 4.939570 6.356317 2.730254 4.657039 2.190355 3.483300 1.096850 3.941606 2.164198 3.454799 8.411078 7.458949 8.536227 6.739215 6.836053 4.827380 4.433345 9.492887 8.126904 8.857752 8.074590 7.083696 2.472803 5.618300 0.000000 8.550499 9.264552 7.018808 6.406161 8.865590 7.448804 4.972909 9.225395 6.443717 4.149507 5.112680 4.669255 2.738254 3.486160 2.190504 3.941590 1.096835 3.454640 2.164809 8.913607 9.243623 10.340130 9.624656 9.076573 7.553397 7.309152 10.310356 9.149634 8.943662 7.250464 4.986836 5.612053 2.512877 5.038440 0.000000 9.757894 9.812816 8.393256 7.180980 8.878387 7.380223 5.926735 10.570717 8.570611 6.212680 7.631931 4.660187 5.367893 3.460249 3.952173 2.162158 3.438886 1.095626 2.195057 10.401933 9.715489 10.857284 9.200193 9.168295 7.191798 6.817702 11.595283 10.199788 10.718825 9.628571 8.076714 4.797804 5.997160 2.498213 4.349212 0.000000 10.112906 10.527892 8.610983 7.675786 9.848457 8.336423 6.237402 10.857504 8.360533 5.918449 7.151664 5.374772 4.662991 3.956162 3.459216 3.439651 2.162488 2.195171 1.095646 10.610090 10.454403 11.614755 10.403313 10.093050 8.281540 7.959130 11.939744 10.624272 10.755504 9.296820 7.253985 5.974575 4.834803 4.348935 2.500052 2.514425 0.000000 C19H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:8,19,18,5,2,17,16,6,11,9,13,12,1,15,14,10,3,4,7/CRV:2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37CCC3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4s5;s4;s1;s3;s7;s9s10;s7;s10;s12;s13s14;s14;s15;s16;s17s18;s1;s2;s2;s5;s5;s6;s6;s8;s8;s8;s9;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9952849 0.2081441 0.1765146 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= 57744 LenC2= 10121 LenP2D= 33142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.34D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -733.547412794652 -733.656346464155 -0.108933669503 -733.832425921026 -0.176079456871 -733.829734749020 0.002691172006 -733.839066083646 -0.009331334626 -733.840180369504 -0.001114285858 -733.840229645724 -0.000049276221 -733.840253810678 -0.000024164954 -733.840171029946 0.000082780732 -733.840171063818 -0.000000033872 -733.840171273646 -0.000000209828 -733.840171373284 -0.000000099637 -733.840171395898 -0.000000022614 -733.840171397991 -0.000000002093 -733.840171398114 -0.000000000124 -733.840171398145 -0.000000000030 -733.840171398138 0.000000000007 -733.840171398 17 7.298697578188e+02 -4.306212356543e+03 1.540523568621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859060. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 1.06D+03 2.16D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 2.02D+02 2.87D+00. 111 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.08D+00 1.17D-01. 111 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.77D-04 1.19D-03. 65 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 3.98D-08 1.74D-05. 8 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.40D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 2.08D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 519 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.703 -19.905 209.366 4.871 -1.910 101.215 699.397 -61.272 476.978 18.828 -9.407 166.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3344.100S 2017-10-23T16:34:22.000+02:00 -9.91314 -9.91263 -9.91146 -9.91119 -9.90815 -9.90553 -9.90513 -9.90453 -9.90425 -9.90344 -9.90327 -9.90175 -9.89975 -9.89963 -9.89896 -9.89608 -9.89156 -9.88964 -9.88278 -0.79846 -0.77604 -0.74580 -0.71858 -0.70555 -0.69223 -0.67062 -0.65665 -0.63208 -0.60925 -0.57810 -0.55893 -0.54935 -0.53365 -0.52326 -0.49462 -0.46561 -0.45536 -0.45047 -0.41834 -0.41207 -0.40584 -0.40306 -0.38944 -0.37690 -0.37324 -0.36976 -0.36596 -0.35675 -0.35315 -0.34605 -0.33794 -0.33379 -0.32517 -0.31585 -0.30709 -0.30485 -0.29717 -0.28641 -0.28024 -0.26852 -0.26241 -0.25985 -0.25616 -0.21933 -0.21140 -0.17044 -0.08488 -0.03955 -0.02593 0.00473 0.02320 0.08289 0.09429 0.09818 0.10112 0.10575 0.11220 0.11618 0.11992 0.12542 0.13276 0.13441 0.13632 0.13990 0.14306 0.14618 0.15578 0.16273 0.17426 0.18023 0.18807 0.19166 0.19905 0.20669 0.21086 0.21370 0.21755 0.22527 0.22832 0.23672 0.24178 0.24639 0.25461 0.25573 0.26398 0.26856 0.27530 0.28139 0.29128 0.29974 0.30339 0.31281 0.32127 0.32417 0.32486 0.32836 0.33911 0.34600 0.35485 0.35841 0.36088 0.36593 0.36864 0.37358 0.37668 0.38520 0.38912 0.39114 0.39774 0.40562 0.40910 0.41498 0.41806 0.42543 0.43011 0.43845 0.43990 0.44469 0.44911 0.46575 0.47920 0.48427 0.49305 0.49497 0.49808 0.51246 0.52514 0.53579 0.54657 0.55501 0.56230 0.57581 0.58145 0.58666 0.59496 0.61960 0.62655 0.63269 0.64537 0.65912 0.67598 0.69901 0.72321 0.73955 0.77651 0.79157 0.82711 0.84153 0.85611 0.88208 0.89652 0.91507 0.92732 0.94552 0.95248 0.96910 0.97395 0.99524 1.00472 1.00773 1.01453 1.03895 1.05394 1.06612 1.08793 1.09788 1.11530 1.13481 1.14531 1.15506 1.16179 1.17844 1.19329 1.20474 1.21455 1.22343 1.24911 1.27375 1.29582 1.31493 1.33355 1.39399 1.40966 1.42631 1.45647 1.46892 1.50001 22.28382 22.44773 22.51902 22.54950 22.57137 22.60025 22.60136 22.63899 22.65189 22.65924 22.68821 22.69024 22.70698 22.73055 22.76596 22.77128 22.79835 22.80374 22.83776 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H H H H H -0.208335 -0.430669 0.335066 0.097408 -0.454054 -0.515779 0.218286 -0.733807 -0.436571 0.476649 -0.513376 -0.646246 -0.706425 0.413535 0.400811 -0.437615 -0.424395 -0.247112 -0.245055 0.219055 0.207732 0.199592 0.209288 0.208149 0.223302 0.220193 0.216246 0.225709 0.226692 0.234417 0.239313 0.249382 0.244963 0.240581 0.239957 0.226464 0.226652 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 C C C C C C C C C C C C C C C C C C C 0.010720 -0.023345 0.335066 0.097408 -0.036618 -0.072284 0.218286 -0.065160 -0.202153 0.476649 -0.274063 -0.396865 -0.461462 0.413535 0.400811 -0.197034 -0.184439 -0.020648 -0.018404 0.00000 -3.90630907e-01 -1.41607726e-01 -3.17194670e-02 3.61702568e+02 -1.99051717e+01 2.09366466e+02 4.87132735e+00 -1.90970177e+00 1.01215389e+02 -0.0008 -0.0005 0.0003 4.3702 9.0746 15.5464 52.7167 67.2141 107.9429 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.6761 67.1865 107.9287 120.7196 152.8534 189.5229 216.5253 237.7823 266.3541 267.6540 286.7402 320.5274 379.8720 390.5387 409.3906 427.6248 457.9386 471.6897 497.2455 527.6219 539.7364 553.8854 600.7557 611.0765 620.7646 655.9938 702.5496 748.2670 753.3445 768.2991 782.0713 793.3399 818.7354 834.6230 850.7780 863.6783 866.3527 894.3408 903.1841 916.3895 929.9587 955.4232 965.1427 971.1854 980.3234 988.4016 1012.5688 1014.9071 1040.6917 1100.1907 1105.9930 1117.9979 1133.3340 1161.2901 1169.7501 1176.3887 1190.3254 1200.4792 1206.3874 1224.1555 1261.2180 1274.7470 1284.9422 1293.9829 1300.1651 1319.8063 1332.6794 1344.2098 1358.3367 1364.8575 1387.1457 1402.4909 1416.6400 1432.2307 1438.6322 1451.8015 1462.2990 1465.7141 1473.6226 1474.7606 1480.9987 1487.5637 1553.8134 1566.2996 1589.3715 1628.4538 1636.4417 2949.1806 2956.5052 2976.4918 2980.9102 2986.3761 3010.1650 3034.9139 3046.7637 3072.0224 3080.8609 3108.1996 3114.2334 3116.8854 3122.0394 3136.6072 3139.1363 3140.8601 3160.2138 3.7726 3.2677 3.1008 3.8417 3.9400 2.0316 1.3073 3.2733 2.8363 3.3271 4.3021 3.0376 3.2782 3.2931 3.4723 2.9792 4.0057 2.4700 4.3018 3.5677 3.4623 4.5410 3.4896 3.2911 5.7786 3.1177 5.5736 3.4885 1.2658 3.5184 4.0493 2.2495 1.4108 2.8078 1.4310 1.7157 2.5098 2.3868 1.8335 3.0567 2.0010 2.2313 1.3900 1.4970 1.5891 1.3469 1.7699 2.1927 2.1434 1.8954 1.7969 1.7491 1.6351 1.5537 1.1080 1.4277 1.3713 1.5588 1.7871 1.5057 1.2597 2.0533 1.6815 2.2041 1.3931 2.3501 1.4845 1.4828 1.5575 2.0577 1.2145 4.6528 2.1258 4.2477 6.9112 1.4335 1.1395 1.7094 1.1110 1.1004 1.8163 1.3217 5.4324 7.9571 5.5780 6.9046 6.6437 1.0643 1.0790 1.0401 1.0599 1.0660 1.0913 1.0990 1.1033 1.0994 1.0992 1.0860 1.0910 1.0859 1.0886 1.0974 1.0906 1.0943 1.1003 0.0062 0.0087 0.0213 0.0330 0.0542 0.0430 0.0361 0.1090 0.1186 0.1404 0.2084 0.1839 0.2787 0.2959 0.3429 0.3210 0.4949 0.3238 0.6267 0.5852 0.5943 0.8208 0.7420 0.7241 1.3120 0.7905 1.6208 1.1508 0.4232 1.2236 1.4592 0.8342 0.5572 1.1524 0.6103 0.7540 1.1099 1.1248 0.8812 1.5124 1.0196 1.2000 0.7629 0.8319 0.8998 0.7753 1.0692 1.3307 1.3677 1.3517 1.2950 1.2881 1.2374 1.2345 0.8933 1.1641 1.1447 1.3236 1.5324 1.3294 1.1806 1.9658 1.6358 2.1744 1.3874 2.4119 1.5534 1.5786 1.6931 2.2584 1.3768 5.3922 2.5135 5.1337 8.4276 1.7802 1.4356 2.1637 1.4215 1.4101 2.3472 1.7232 7.7275 11.5015 8.3020 10.7880 10.4824 5.4539 5.5571 5.4291 5.5491 5.6011 5.8259 5.9640 6.0344 6.1132 6.1472 6.1816 6.2342 6.2156 6.2516 6.3614 6.3319 6.3603 6.4741 0.4198 0.0802 0.0437 0.8786 0.3233 1.5756 0.4658 0.1917 0.2016 0.2319 2.0610 0.9595 1.9948 0.4127 0.1552 0.2526 1.3346 20.2475 0.0753 0.4828 1.3714 0.8739 1.8186 0.8121 3.2465 7.3139 2.6949 1.7323 67.6684 0.6928 2.0698 0.4337 4.9346 0.2067 3.8811 3.7658 3.3921 24.7942 44.1114 3.5562 3.2192 2.8309 4.6417 7.7625 1.6026 0.0775 17.1253 1.6748 10.3397 0.2108 0.4396 7.4721 6.8525 4.1675 1.0052 2.2347 2.9354 7.1889 2.2788 1.0395 1.8961 3.8940 1.3873 3.3067 2.2103 3.3333 0.4088 2.9490 2.5957 1.1536 14.8404 7.9195 3.5038 3.3102 1.9047 1.4656 4.0519 18.0092 12.0781 10.4371 6.3907 7.1436 5.6856 1.5338 1.8135 15.4895 1.6227 21.8581 14.9958 40.3926 61.4910 37.9270 29.0590 68.0011 60.0858 58.5147 31.4779 8.4343 8.0624 6.0013 0.7498 35.0883 0.6975 42.8857 48.1909 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 1 1 1 1 1 1 -0.01 0.01 0.12 -0.06 0.04 0.08 -0.01 0.01 -0.03 -0.01 0.00 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