Gaussian 09 GINC-KIMIK2019 CBGUSER 000100207 EM64L-G09RevD.01 26-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 244.15809999999988 0 1 AuxInfo=1/0/N:18,17,15,14,16,10,8,19,13,9,12,7,6,5,11,4,2,3,1/CRV:2.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.1,18.1/rA:37OOO1O1CCCCC3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s6;s5;s7;s1s3s9;s8;s10;s13;s14;s12s15;s9;s13;s4s12;s5;s6;s7;s8;s8;s10;s14;s14;s15;s15;s16;s17;s17;s2;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26795.inp" -scrdir="/scratch/" chk=000100207.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100207 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 16 16 16 16 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 15.9949146 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 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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 18 19 6 11 7 33 11 19 6 7 9 20 8 21 10 22 12 23 24 11 17 13 25 16 19 14 18 15 26 27 16 28 29 30 31 32 34 35 36 37 1.4446 1.3585 1.4296 0.9718 1.2181 1.2217 1.5452 1.5575 1.4903 1.0964 1.5502 1.0952 1.5067 1.0948 1.5099 1.0987 1.0968 1.4702 1.3358 1.349 1.0905 1.3464 1.4706 1.5225 1.5007 1.5511 1.0985 1.0966 1.5116 1.092 1.0967 1.0903 1.085 1.0847 1.095 1.0938 1.0927 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 6 6 6 7 7 9 1 1 1 5 5 8 2 2 2 5 5 10 6 6 6 12 12 23 5 5 11 7 7 13 1 1 3 8 8 16 10 10 14 13 13 13 15 15 26 14 14 14 16 16 28 12 12 15 9 9 31 13 13 13 34 34 35 4 4 12 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 11 33 7 9 20 9 20 20 5 8 21 8 21 21 5 10 22 10 22 22 12 23 24 23 24 24 11 17 17 13 25 25 3 9 9 16 19 19 14 18 18 15 26 27 26 27 27 16 28 29 28 29 29 15 30 30 31 32 32 34 35 36 35 36 36 12 37 37 112.5201 108.6525 115.241 101.8789 110.0872 113.5966 107.671 108.1288 107.1087 107.5632 105.9588 115.2764 111.929 108.5021 111.1611 108.5154 105.7923 110.8749 110.0539 110.3155 113.8311 108.6387 108.8728 109.1158 112.0282 103.8339 110.5293 127.8752 121.5917 127.337 114.4347 117.2869 125.5309 107.5766 126.8919 122.0832 116.149 121.459 118.4688 125.169 115.928 112.1869 109.9994 110.1105 108.7958 109.8547 105.6793 111.0436 109.1259 109.0474 113.0817 108.6566 105.6856 127.9954 117.3454 113.724 120.6876 121.9761 117.3361 109.7534 110.8476 113.1155 108.1344 107.3668 107.4363 122.3455 120.116 117.5098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 33 33 33 7 7 7 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 7 7 20 20 1 1 1 5 5 5 21 21 21 2 2 5 5 22 22 6 6 23 23 24 24 5 5 17 17 5 5 11 11 7 7 25 25 8 8 19 19 8 8 16 16 10 10 10 18 18 18 10 10 10 14 14 14 13 13 13 26 26 26 27 27 27 14 14 28 28 29 29 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 11 11 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 17 17 17 17 13 13 13 13 16 16 16 16 19 19 19 19 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 5 8 21 3 9 5 10 22 1 8 21 1 8 21 1 8 21 2 10 22 2 10 22 2 10 22 11 17 11 17 11 17 12 23 24 12 23 24 12 23 24 13 25 13 25 13 25 16 19 16 19 16 19 1 3 1 3 31 32 31 32 14 18 14 18 15 30 15 30 4 37 4 37 15 26 27 15 26 27 34 35 36 34 35 36 16 28 29 16 28 29 16 28 29 12 30 12 30 12 30 -5.3628 119.1106 -124.9952 -178.1885 2.0626 -57.4435 64.7369 -176.8894 -117.3412 123.0218 -1.6175 6.1219 -113.5151 121.8456 120.6715 1.0345 -123.6048 64.806 -55.9955 -178.324 -52.212 -173.0135 64.658 -171.9162 67.2823 -55.0462 -5.1193 174.1774 119.45 -61.2533 -121.1064 58.1903 -174.9345 63.2762 -49.1802 -55.5482 -177.3376 70.206 70.8591 -50.9302 -163.3866 158.8404 -32.6635 -78.8051 89.6911 43.371 -148.1329 -63.3438 110.3592 58.181 -128.116 172.5883 -13.7087 2.2388 -177.5057 -177.1095 3.146 0.1902 -179.6245 179.417 -0.3977 161.2653 -10.8443 -6.9458 -179.0554 160.7603 -7.4008 -12.6117 179.2272 6.1921 -175.7552 179.9376 -2.0096 -90.7326 30.5139 146.588 82.0994 -156.6541 -40.58 -121.8734 118.7448 -1.9977 65.8381 -53.5437 -174.2862 47.2938 -78.0177 166.9925 -74.6418 160.0467 45.0569 170.1178 44.8063 -70.1835 -102.8374 65.6808 20.2259 -171.2559 137.2311 -54.2507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 222 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= 10500 LenP2D= 34796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.23D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00289 0.00423 0.00439 0.00716 0.00788 0.00958 0.01165 0.01265 0.01429 0.01579 0.01651 0.01700 0.01767 0.02098 0.02839 0.02941 0.03238 0.03649 0.04068 0.04106 0.04131 0.04527 0.04698 0.04783 0.05140 0.05392 0.05508 0.05981 0.06222 0.06628 0.06918 0.06966 0.07015 0.07233 0.07624 0.08331 0.08465 0.08789 0.08991 0.09151 0.09578 0.10742 0.12874 0.13792 0.15241 0.15759 0.15911 0.15940 0.15985 0.16001 0.16035 0.16071 0.16269 0.16937 0.17262 0.18127 0.21457 0.21691 0.22318 0.22500 0.22916 0.23708 0.24502 0.24703 0.25224 0.25931 0.26415 0.26625 0.27278 0.27796 0.29433 0.30525 0.31035 0.31742 0.31837 0.32361 0.33590 0.33851 0.33901 0.34013 0.34052 0.34078 0.34128 0.34178 0.34238 0.34252 0.34355 0.34515 0.34596 0.34662 0.34792 0.34863 0.35364 0.35452 0.35458 0.38378 0.43343 0.45968 0.53394 0.54047 0.55789 0.58968 0.93631 0.96625 RFO step: Lambda=-2.22878686D-07. 1 2 3 0.00141742 0.00000160 0.00000000 0.00000158 0.00000075 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.82599 2.69186 2.77725 1.87511 2.34715 2.39165 2.96300 2.98190 2.86802 2.08621 2.93021 2.08899 2.87158 2.08598 2.88541 2.08857 2.08756 2.83094 2.56034 2.57663 2.08160 2.60092 2.80065 2.88452 2.86495 2.99325 2.09083 2.09159 2.86001 2.08421 2.09140 2.08378 2.07012 2.07110 2.09046 2.09671 2.08441 2.10809 1.93102 1.91552 1.96728 1.80706 1.91607 1.98096 1.86113 1.93219 1.85818 1.90025 1.83135 2.01023 1.94916 1.90499 1.95717 1.94955 1.80248 1.91532 1.87965 1.95663 1.93610 1.88924 1.90538 1.94651 1.90326 1.88222 1.90960 2.25202 2.12156 2.22121 1.99754 2.05699 2.12412 1.89042 2.26864 2.12448 2.04034 2.11627 2.07919 2.16057 2.03363 1.92854 1.92019 1.95469 1.89409 1.88617 1.87835 1.89539 1.90934 1.88646 1.96388 1.93282 1.87443 2.24456 2.04255 1.98434 2.13695 2.09092 2.05531 1.92870 1.94866 1.96630 1.85979 1.88289 1.87279 2.16125 2.09170 2.02960 -0.18248 1.99468 -2.25104 -3.08235 0.06273 -1.10967 1.04869 -3.12845 -1.92565 2.24956 0.06385 0.22206 -1.88591 2.21156 2.28564 0.17767 -2.00805 1.21794 -0.95948 -3.09381 -0.82944 -3.00686 1.14199 -2.96156 1.14421 -0.99013 -0.19066 2.94772 1.94799 -1.19681 -2.24302 0.89536 -3.12161 1.02065 -1.02385 -1.03675 3.10551 1.06101 1.17170 -0.96923 -3.01373 2.77368 -0.50266 -1.32769 1.67915 0.76017 -2.51618 -1.08377 1.98918 1.02362 -2.18662 3.10040 -0.10984 0.08804 -3.04968 -3.05062 0.09485 -0.00956 3.13032 3.12848 -0.01483 2.83399 -0.15224 -0.16883 3.12812 2.83377 -0.13212 -0.23621 3.08109 -0.05055 3.05289 3.02274 -0.15700 -1.67254 0.41860 2.50684 1.32484 -2.86721 -0.77897 -2.44510 1.77139 -0.33749 0.84813 -1.21856 2.95574 0.85874 -1.29076 2.95660 -1.24805 2.88564 0.84981 3.00300 0.85351 -1.18232 -1.84651 1.12421 0.26981 -3.04265 2.36785 -0.94462 0.00004 0.00004 -0.00004 -0.00005 -0.00017 -0.00018 -0.00005 -0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00041 -0.00021 0.00015 -0.00012 -0.00010 -0.00001 -0.00030 -0.00023 -0.00025 0.00005 -0.00014 -0.00006 -0.00011 -0.00008 0.00001 0.00002 -0.00008 -0.00020 0.00004 0.00000 -0.00005 -0.00008 -0.00008 -0.00012 -0.00007 0.00016 -0.00001 -0.00006 -0.00013 -0.00007 -0.00007 -0.00008 -0.00003 -0.00006 -0.00008 -0.00005 -0.00001 -0.00014 -0.00009 -0.00030 0.00034 0.00011 -0.00028 0.00016 -0.00009 -0.00026 0.00009 -0.00041 -0.00018 0.00000 0.00030 0.00016 0.00001 -0.00036 -0.00013 0.00026 0.00012 0.00010 0.00043 0.00014 -0.00018 -0.00032 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0.00094 0.00093 0.00115 0.00122 0.00121 0.00147 0.00136 0.00144 0.00120 0.00109 0.00117 0.00032 0.00037 0.00040 0.00013 0.00018 0.00021 0.00036 0.00041 0.00044 0.00058 0.00052 0.00041 0.00034 0.00069 0.00063 0.00005 0.00015 -0.00003 0.00002 -0.00005 -0.00010 0.00003 -0.00004 0.00005 0.00000 0.00005 0.00000 0.00000 0.00004 0.00000 0.00002 0.00003 0.00009 0.00001 0.00000 -0.00001 0.00001 0.00008 0.00001 0.00002 0.00009 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 0.00006 -0.00009 0.00010 -0.00004 -0.00003 0.00006 0.00007 0.00000 -0.00006 -0.00002 0.00011 -0.00019 -0.00007 0.00014 0.00002 0.00002 0.00009 0.00008 -0.00015 0.00003 -0.00005 -0.00013 0.00015 0.00005 -0.00004 0.00001 -0.00004 -0.00003 -0.00007 0.00009 -0.00013 0.00004 0.00008 -0.00004 -0.00001 0.00005 -0.00012 -0.00004 0.00014 -0.00001 -0.00017 0.00012 0.00010 -0.00001 -0.00002 0.00001 -0.00006 -0.00002 0.00008 0.00004 -0.00002 -0.00004 -0.00006 0.00000 -0.00004 0.00000 0.00003 -0.00005 0.00006 -0.00001 0.00007 0.00015 -0.00014 0.00002 0.00000 -0.00010 -0.00003 0.00018 -0.00014 -0.00081 -0.00085 -0.00087 0.00045 0.00059 0.00166 0.00154 0.00157 0.00065 0.00057 0.00048 0.00069 0.00061 0.00052 0.00064 0.00056 0.00047 -0.00007 -0.00008 0.00006 -0.00005 -0.00007 0.00008 -0.00002 -0.00004 0.00010 -0.00035 -0.00037 -0.00038 -0.00040 -0.00038 -0.00040 -0.00012 -0.00010 -0.00016 -0.00012 -0.00009 -0.00015 0.00003 0.00006 -0.00001 -0.00002 -0.00010 -0.00005 -0.00012 -0.00015 -0.00022 0.00019 -0.00009 0.00027 -0.00001 0.00021 -0.00007 -0.00013 0.00003 -0.00011 0.00005 0.00007 0.00008 0.00005 0.00006 -0.00026 0.00014 -0.00018 0.00022 -0.00020 -0.00012 0.00010 0.00019 0.00009 0.00025 -0.00020 -0.00004 0.00011 0.00017 0.00013 -0.00028 -0.00022 -0.00026 -0.00422 -0.00439 -0.00427 -0.00383 -0.00400 -0.00387 0.00018 0.00015 0.00014 0.00013 0.00010 0.00009 0.00018 0.00015 0.00014 -0.00019 -0.00028 -0.00012 -0.00021 -0.00018 -0.00027 0.00047 -0.00005 0.00012 -0.00010 -0.00015 -0.00011 -0.00027 -0.00027 -0.00020 0.00005 -0.00009 -0.00006 -0.00012 -0.00005 0.00000 0.00004 -0.00005 -0.00011 0.00005 0.00000 -0.00005 -0.00008 0.00000 -0.00011 -0.00004 0.00024 -0.00001 -0.00004 -0.00013 -0.00005 -0.00006 -0.00007 -0.00001 -0.00006 -0.00007 -0.00004 0.00002 -0.00008 -0.00018 -0.00020 0.00030 0.00008 -0.00022 0.00023 -0.00010 -0.00031 0.00007 -0.00030 -0.00036 -0.00007 0.00043 0.00018 0.00003 -0.00028 -0.00004 0.00010 0.00015 0.00004 0.00030 0.00029 -0.00013 -0.00036 0.00014 -0.00025 0.00023 -0.00004 -0.00018 0.00015 -0.00007 -0.00008 0.00011 0.00003 -0.00014 -0.00004 -0.00017 0.00018 -0.00009 -0.00003 0.00011 0.00019 0.00013 0.00003 -0.00006 -0.00018 -0.00013 0.00011 -0.00013 -0.00020 0.00000 0.00008 0.00014 -0.00034 0.00018 0.00014 -0.00006 0.00002 0.00004 0.00009 0.00013 -0.00012 0.00011 -0.00004 -0.00016 -0.00007 0.00004 0.00003 -0.00015 -0.00037 -0.00050 0.00103 0.00107 0.00444 0.00439 0.00428 -0.00131 -0.00093 -0.00149 -0.00080 -0.00042 -0.00098 -0.00123 -0.00085 -0.00141 0.00054 0.00080 0.00059 0.00006 0.00032 0.00011 0.00038 0.00064 0.00043 0.00144 0.00195 0.00199 0.00250 0.00180 0.00231 0.00024 0.00031 0.00051 0.00005 0.00012 0.00033 0.00074 0.00080 0.00101 -0.00173 -0.00168 -0.00182 -0.00176 -0.00153 -0.00148 -0.00051 -0.00105 -0.00018 -0.00073 -0.00062 -0.00117 -0.00162 -0.00157 -0.00208 -0.00204 -0.00001 -0.00001 0.00055 0.00055 0.00003 0.00014 -0.00002 0.00009 -0.00020 -0.00004 0.00038 0.00055 -0.00129 -0.00121 -0.00184 -0.00176 0.00098 0.00111 0.00106 0.00086 0.00100 0.00094 -0.00275 -0.00303 -0.00283 -0.00263 -0.00291 -0.00270 0.00050 0.00052 0.00054 0.00026 0.00028 0.00030 0.00054 0.00056 0.00058 0.00039 0.00023 0.00029 0.00014 0.00052 0.00036 2.82645 2.69181 2.77737 1.87501 2.34700 2.39154 2.96272 2.98163 2.86782 2.08626 2.93012 2.08894 2.87146 2.08593 2.88542 2.08861 2.08751 2.83083 2.56040 2.57663 2.08154 2.60084 2.80065 2.88441 2.86491 2.99349 2.09083 2.09155 2.85988 2.08416 2.09134 2.08371 2.07011 2.07104 2.09038 2.09667 2.08443 2.10801 1.93084 1.91532 1.96758 1.80714 1.91585 1.98119 1.86103 1.93187 1.85824 1.89994 1.83099 2.01016 1.94960 1.90517 1.95720 1.94927 1.80244 1.91542 1.87980 1.95668 1.93640 1.88952 1.90525 1.94615 1.90340 1.88197 1.90982 2.25198 2.12138 2.22136 1.99747 2.05692 2.12423 1.89045 2.26850 2.12444 2.04016 2.11645 2.07910 2.16054 2.03374 1.92873 1.92033 1.95471 1.89403 1.88598 1.87822 1.89550 1.90920 1.88627 1.96387 1.93289 1.87457 2.24421 2.04273 1.98448 2.13689 2.09094 2.05536 1.92879 1.94879 1.96618 1.85990 1.88284 1.87263 2.16119 2.09174 2.02964 -0.18263 1.99431 -2.25154 -3.08133 0.06379 -1.10523 1.05309 -3.12417 -1.92696 2.24863 0.06236 0.22125 -1.88634 2.21057 2.28441 0.17682 -2.00946 1.21847 -0.95868 -3.09323 -0.82939 -3.00654 1.14210 -2.96119 1.14484 -0.98970 -0.18922 2.94967 1.94998 -1.19431 -2.24122 0.89767 -3.12137 1.02095 -1.02334 -1.03670 3.10563 1.06134 1.17243 -0.96843 -3.01271 2.77195 -0.50434 -1.32950 1.67739 0.75864 -2.51766 -1.08427 1.98813 1.02344 -2.18734 3.09978 -0.11100 0.08642 -3.05125 -3.05271 0.09280 -0.00958 3.13031 3.12903 -0.01428 2.83402 -0.15210 -0.16886 3.12821 2.83357 -0.13215 -0.23583 3.08163 -0.05184 3.05168 3.02090 -0.15876 -1.67156 0.41971 2.50790 1.32570 -2.86621 -0.77802 -2.44786 1.76836 -0.34032 0.84550 -1.22147 2.95304 0.85924 -1.29024 2.95714 -1.24779 2.88591 0.85011 3.00354 0.85406 -1.18175 -1.84613 1.12444 0.27011 -3.04251 2.36836 -0.94425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000024 0.006687 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.469899e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 18 19 6 11 7 33 11 19 6 7 9 20 8 21 10 22 12 23 24 11 17 13 25 16 19 14 18 15 26 27 16 28 29 30 31 32 34 35 36 37 1.4954 1.4245 1.4697 0.9923 1.2421 1.2656 1.5679 1.578 1.5177 1.104 1.5506 1.1054 1.5196 1.1039 1.5269 1.1052 1.1047 1.4981 1.3549 1.3635 1.1015 1.3763 1.482 1.5264 1.5161 1.584 1.1064 1.1068 1.5135 1.1029 1.1067 1.1027 1.0955 1.096 1.1062 1.1095 1.103 1.1156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 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 6 7 6 6 6 7 7 9 1 1 1 5 5 8 2 2 2 5 5 10 6 6 6 12 12 23 5 5 11 7 7 13 1 1 3 8 8 16 10 10 14 13 13 13 15 15 26 14 14 14 16 16 28 12 12 15 9 9 31 13 13 13 34 34 35 4 4 12 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 11 33 7 9 20 9 20 20 5 8 21 8 21 21 5 10 22 10 22 22 12 23 24 23 24 24 11 17 17 13 25 25 3 9 9 16 19 19 14 18 18 15 26 27 26 27 27 16 28 29 28 29 29 15 30 30 31 32 32 34 35 36 35 36 36 12 37 37 110.6394 109.7512 112.7169 103.5367 109.7826 113.5006 106.6346 110.7061 106.4656 108.8761 104.9288 115.1775 111.6789 109.1477 112.1376 111.701 103.2745 109.7396 107.6961 112.1069 110.9304 108.2454 109.1701 111.5268 109.0489 107.8431 109.4118 129.0313 121.5567 127.2662 114.4504 117.857 121.7033 108.3129 129.9834 121.7239 116.9028 121.2536 119.1289 123.7914 116.5184 110.4972 110.0191 111.9952 108.5234 108.0694 107.6216 108.598 109.3969 108.0864 112.5218 110.7422 107.3972 128.6036 117.0296 113.6944 122.4382 119.8009 117.7608 110.5066 111.6498 112.6609 106.558 107.8814 107.3031 123.8306 119.8458 116.2878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 11 6 6 33 33 33 7 7 7 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 7 7 20 20 1 1 1 5 5 5 21 21 21 2 2 5 5 22 22 6 6 23 23 24 24 5 5 17 17 5 5 11 11 7 7 25 25 8 8 19 19 8 8 16 16 10 10 10 18 18 18 10 10 10 14 14 14 13 13 13 26 26 26 27 27 27 14 14 28 28 29 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 6 6 6 11 11 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 17 17 17 17 13 13 13 13 16 16 16 16 19 19 19 19 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 5 8 21 3 9 5 10 22 1 8 21 1 8 21 1 8 21 2 10 22 2 10 22 2 10 22 11 17 11 17 11 17 12 23 24 12 23 24 12 23 24 13 25 13 25 13 25 16 19 16 19 16 19 1 3 1 3 31 32 31 32 14 18 14 18 15 30 15 30 4 37 4 37 15 26 27 15 26 27 34 35 36 34 35 36 16 28 29 16 28 29 16 28 29 12 30 12 30 12 -10.4555 114.2866 -128.9752 -176.6059 3.5941 -63.5797 60.0856 -179.2471 -110.3317 128.8904 3.6581 12.723 -108.0549 126.7128 130.9575 10.1796 -115.0527 69.7826 -54.9741 -177.2625 -47.5236 -172.2803 65.4313 -169.6851 65.5582 -56.7302 -10.924 168.8919 111.6117 -68.5724 -128.5156 51.3003 -178.8552 58.4787 -58.6622 -59.4014 177.9326 60.7916 67.1333 -55.5328 -172.6737 158.9204 -28.8005 -76.071 96.2082 43.5545 -144.1663 -62.0952 113.9719 58.6491 -125.2838 177.6397 -6.2932 5.0443 -174.7336 -174.7878 5.4342 -0.5478 179.3541 179.2484 -0.8497 162.3755 -8.723 -9.6734 179.2281 162.3632 -7.5697 -13.5338 176.5332 -2.8965 174.9177 173.1904 -8.9954 -95.8295 23.9841 143.6314 75.9075 -164.2789 -44.6316 -140.0941 101.4931 -19.3369 48.5943 -69.8185 169.3514 49.2019 -73.9552 169.4004 -71.5079 165.3349 48.6906 172.0594 48.9023 -67.7421 -105.7974 64.4124 15.4592 -174.3311 135.6678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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5.562175 0.000000 2.702155 5.188691 4.240295 2.391221 2.883687 2.179372 4.332577 1.104691 3.348200 4.625338 3.309152 2.157029 4.929781 5.497681 4.751347 3.423725 4.368916 5.179863 2.576260 2.705650 3.085564 4.980261 1.786077 0.000000 4.238773 2.610621 6.039887 5.711575 3.134620 3.120782 2.215428 4.026555 4.430070 1.101533 4.914067 3.797238 2.115678 2.652732 3.527246 3.171697 5.434914 3.520766 4.869666 3.585045 2.354651 3.070951 4.482074 4.942644 0.000000 6.049918 4.853637 8.072008 6.027444 4.830345 4.705958 4.128629 4.944134 6.309460 2.614576 6.881571 4.032247 2.170353 1.106422 2.201505 2.837424 7.269850 3.507579 4.882062 4.820043 4.013919 4.715562 5.295687 5.901021 2.309132 0.000000 7.095418 5.774224 8.972211 5.877590 5.407052 5.638214 4.747284 5.677412 6.889065 3.350317 7.739556 4.447722 2.195572 1.106824 2.195800 3.458659 7.632688 2.786610 4.763754 5.055166 5.224342 4.991030 6.230006 6.442572 3.588182 1.786249 0.000000 6.384506 6.320288 8.333911 3.928105 4.951560 4.917212 5.045661 4.314712 6.383551 3.968400 7.112334 2.809372 2.911744 2.210366 1.102914 2.187619 7.201962 3.082023 2.735983 4.311249 4.844463 5.421200 4.849200 4.885168 4.342905 3.097193 2.451671 0.000000 6.608282 6.578672 8.792230 5.206367 5.640587 5.215890 5.574959 4.685354 7.124806 4.257630 7.594264 3.385443 3.488512 2.195951 1.106722 2.168362 8.139736 4.279651 3.941185 5.302777 4.799764 6.182885 4.871248 5.516653 4.172319 2.438090 2.555799 1.780778 0.000000 4.245974 4.855727 6.527883 4.539341 3.907668 3.008505 4.111586 2.703087 5.261150 3.154161 5.395510 2.118886 3.243342 2.832684 2.201759 1.102687 6.479544 4.386586 3.472426 3.966147 2.451343 5.030443 2.722535 3.759276 2.812166 2.714972 3.860200 3.124845 2.526155 0.000000 4.518365 3.911164 4.107885 5.089770 2.909387 4.319545 3.363470 5.155668 2.151265 4.713816 3.504022 5.574054 5.233702 6.693149 7.032628 6.376554 1.095458 4.782114 5.511468 2.923679 5.067492 2.837468 6.130955 4.870496 5.553652 7.210797 7.335376 7.018203 8.114355 6.748058 0.000000 4.067690 4.385572 2.742700 5.868354 3.562240 4.506821 4.309133 5.410946 2.124339 5.767183 2.703282 6.275498 6.548760 7.927182 8.131906 7.190303 1.095977 6.375446 6.414497 3.935592 5.319254 4.138729 6.178302 5.000159 6.371030 8.293361 8.716954 8.245271 9.155066 7.379518 1.876067 0.000000 3.111515 0.992264 4.225994 6.394998 2.748069 2.860209 2.032266 4.360003 3.225299 2.674410 3.369738 4.911475 4.035452 4.997647 5.667521 4.864420 4.168273 4.997919 5.965700 3.751963 2.393616 2.875774 4.780562 5.011197 2.435870 4.742736 5.922051 6.369039 6.398798 4.436390 4.608531 4.826711 0.000000 6.971420 5.358911 8.348515 5.176406 4.708358 5.588083 4.092120 5.782231 5.942085 3.353317 7.161853 4.701083 2.167306 2.783869 3.605497 4.401767 6.274209 1.106221 4.480603 4.091720 5.584296 3.791007 6.674539 6.205612 4.223068 3.727365 2.526119 3.292195 4.467549 5.095610 5.678163 7.357135 5.884914 0.000000 5.799065 5.085724 7.200518 3.403407 3.632661 4.420156 3.632630 4.337559 4.854695 3.164760 6.010112 3.265655 2.184194 2.958584 3.067655 3.401488 5.285815 1.109533 2.802157 2.762850 4.681372 3.532185 5.300236 4.599101 4.102586 3.981834 3.215566 2.604982 4.117605 4.288721 4.824376 6.359475 5.509769 1.776054 0.000000 5.777490 4.091845 6.827532 4.635272 3.352146 4.573058 2.784991 5.057069 4.364646 2.725806 5.704668 4.386305 2.191730 3.537224 4.275223 4.477367 4.546208 1.103024 4.243751 2.801190 4.772806 2.228672 6.065691 5.336417 3.809180 4.324715 3.782515 4.125041 5.316446 5.084421 3.913679 5.615715 4.769750 1.785973 1.782058 0.000000 5.833049 6.560946 7.522482 2.061911 4.517758 4.530889 5.189599 3.560943 5.675724 4.646693 6.386875 2.214795 3.871885 3.860696 2.747926 2.701323 6.378699 3.585134 1.115552 3.638045 4.904548 5.496166 4.242059 3.680280 5.220244 4.748908 4.288218 2.036515 3.495017 3.791129 6.237962 7.328320 6.656814 4.108422 2.604369 4.306889 0.000000 0.5695654 0.2993144 0.2535292 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= 222 222 222 222 222 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 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 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= 10475 LenP2D= 34665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.27D-03 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= 222 222 222 222 222 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -881.679477500089 -881.801895821934 -0.122418321846 -881.884311906142 -0.082416084208 -881.306881228681 0.577430677461 -882.020311074641 -0.713429845960 -882.066214327205 -0.045903252564 -882.069467248152 -0.003252920947 -882.069625543954 -0.000158295803 -882.069647062936 -0.000021518982 -882.069657345791 -0.000010282855 -882.069919969538 -0.000262623746 -882.069920549702 -0.000000580164 -882.069920372702 0.000000177000 -882.069920778179 -0.000000405476 -882.069920800770 -0.000000022591 -882.069920803675 -0.000000002905 -882.069920803990 -0.000000000315 -882.069920804036 -0.000000000046 -882.069920804045 -0.000000000009 -882.069920804 19 8.790885151346e+02 -5.097462728659e+03 1.816800146944e+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= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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. -3.10229693e+00 7.22444539e-01 2.08168929e-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 36 37 8 8 8 8 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 0.002236989 -0.021151008 0.038189019 0.018896142 0.021938314 -0.002753690 0.041200379 -0.011247613 0.008094158 0.039872994 -0.029893590 -0.040603410 -0.006208434 -0.001094128 -0.010491321 -0.026169208 -0.005088266 0.000793627 -0.014089894 -0.003687649 0.000460674 0.002813568 -0.008046031 0.010470547 0.001695127 0.005631112 -0.006816760 0.001635237 -0.007831864 -0.002870987 -0.007446697 0.016161797 -0.023287258 0.014902121 -0.002226314 -0.012421475 -0.008963082 -0.002871541 0.002816992 0.002142268 0.012203429 0.002379745 -0.002346846 -0.010498117 0.001830261 -0.016297418 0.016258742 0.006930663 0.002488513 0.007046774 -0.013733225 0.004846727 0.002048169 0.001181641 -0.027017078 0.019401094 0.028237469 -0.006357311 -0.001836221 -0.001948287 -0.003312406 0.004100821 0.006178907 0.004546038 0.000938465 -0.005211400 0.001800310 0.000573450 0.007335982 -0.000304300 0.000274893 -0.008592088 0.000267247 0.001675840 0.007403964 0.002198209 0.002029504 0.005312799 -0.007510559 -0.000914229 -0.003134782 -0.000153295 -0.004023481 -0.006771759 -0.006058926 0.000950908 0.004692033 0.001154188 0.001489288 0.008140593 -0.002659008 0.004584365 -0.006541308 0.007067691 -0.001557238 0.000851025 0.002502621 -0.005440694 0.017151958 -0.006504009 0.003281701 -0.003674829 -0.004401582 -0.006979797 -0.004297948 0.005732874 0.001474429 -0.003250195 -0.012199191 0.002324686 -0.002051337 0.041200379 0.012011988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.089120275030 -882.089147868269 -0.000027593238 -882.089146546627 0.000001321642 -882.089148260415 -0.000001713788 -882.089148272198 -0.000000011783 -882.089148302707 -0.000000030509 -882.089148305195 -0.000000002488 -882.089148305353 -0.000000000158 -882.089148305380 -0.000000000027 -882.089148305407 -0.000000000026 -882.089148305 10 8.778110501809e+02 -5.063548039332e+03 1.800752791068e+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= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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 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 -18.805320 -18.775555 -18.772843 -18.759242 -10.026611 -9.997096 -9.982189 -9.977342 -9.951997 -9.943600 -9.937752 -9.937456 -9.936676 -9.935888 -9.931330 -9.920620 -9.919417 -9.918051 -9.914380 -1.003702 -0.963790 -0.944298 -0.938706 -0.791014 -0.763745 -0.759806 -0.725817 -0.685737 -0.679276 -0.646701 -0.621132 -0.601661 -0.594994 -0.572378 -0.543101 -0.513125 -0.488389 -0.487000 -0.468071 -0.459548 -0.456026 -0.445617 -0.439007 -0.424579 -0.410950 -0.407633 -0.396597 -0.386065 -0.381423 -0.377234 -0.375872 -0.371414 -0.369343 -0.362915 -0.353672 -0.348909 -0.343740 -0.338774 -0.332763 -0.327600 -0.318551 -0.305157 -0.291020 -0.259833 -0.252953 -0.250049 -0.234204 -0.227567 -0.225984 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13246 0.85919 0.95490 0.91150 0.97473 1.24420 1.17770 0.16608 0.44281 0.36193 1.13237 0.85941 0.94852 0.91644 1.22794 1.19151 1.01321 0.45501 0.44665 0.23053 1.13255 0.85912 0.98097 0.84723 1.05500 1.07947 1.23713 0.20880 0.37655 0.42199 1.13257 0.85911 0.97972 0.86737 1.21134 0.96253 1.17865 0.34003 0.33202 0.34108 1.17429 0.81387 0.71934 0.67977 0.88809 0.86745 0.88305 0.07938 0.04528 0.14822 1.17451 0.81394 0.74553 0.58402 0.71201 0.90132 0.90861 0.00163 0.09743 0.13693 1.17447 0.81396 0.74089 0.61717 0.82399 0.84619 0.86734 0.07691 0.09442 0.14618 1.17423 0.81414 0.72071 0.70597 0.86094 0.87780 0.95027 0.09988 0.12263 0.27022 1.17441 0.81397 0.75916 0.36639 0.88217 0.80860 0.89541 -0.22468 0.15624 -0.03161 1.17442 0.81393 0.74893 0.50341 0.89580 0.79177 0.90799 0.04073 0.25073 0.20191 1.17464 0.81386 0.80334 0.27431 0.85856 0.76580 0.82005 0.04389 0.17196 0.20099 1.17442 0.81395 0.75590 0.40582 0.88944 0.81254 0.87500 -0.10945 0.13449 -0.15362 1.17445 0.81399 0.75238 0.40046 0.90063 0.76359 0.88445 -0.06560 0.18410 -0.23184 1.17432 0.81418 0.72435 0.69021 0.90127 0.83527 0.91636 0.18528 0.10962 0.21593 1.17428 0.81420 0.72307 0.66882 0.88532 0.84664 0.93447 0.13077 0.10615 0.22180 1.17452 0.81390 0.75871 0.56485 0.87905 0.75398 0.91480 0.02451 0.18450 0.16364 1.17443 0.81412 0.75477 0.66773 0.95784 0.74868 0.90061 0.24604 0.22272 0.17827 1.17419 0.81426 0.72048 0.75646 0.93428 0.92149 0.87716 0.25958 0.22514 0.15502 1.17462 0.81390 0.79071 0.52929 0.92214 0.70042 0.86886 0.14921 0.17559 0.13475 0.51256 0.21181 0.52096 0.27309 0.51688 0.23474 0.50904 0.24242 0.50486 0.22809 0.51531 0.24751 0.51370 0.25745 0.51204 0.26326 0.51539 0.26441 0.50982 0.25818 0.51582 0.26150 0.51224 0.25805 0.50677 0.23646 0.48859 0.17251 0.50804 0.25606 0.50802 0.24966 0.51077 0.25655 0.51416 0.31029 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 O O O O 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 -0.225485 -0.421579 -0.198816 -0.204422 -0.298743 -0.075939 -0.201549 -0.596784 0.399953 -0.329625 0.072602 0.401505 0.423401 -0.566783 -0.505510 -0.232460 -0.665202 -0.838069 -0.259478 0.275625 0.205943 0.248385 0.248545 0.267042 0.237174 0.228843 0.224707 0.220199 0.231999 0.222681 0.229714 0.256774 0.338905 0.235900 0.242320 0.232675 0.175548 0.00000 -3.19083503e+00 6.93182959e-01 1.76518364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1103 1.7619 0.4487 8.3116 -122.2896 -127.7081 -108.4222 1.8036 -9.9283 -7.4640 -2.8163 -8.2348 11.0511 1.8036 -9.9283 -7.4640 -128.0079 -35.1790 20.0868 -1.4196 10.1921 -35.1116 7.3721 29.2372 12.7268 5.3696 -3996.9450 -1794.1945 -884.8039 63.8244 -138.6325 -62.1450 -86.0672 -42.3212 -41.1250 -907.2746 -726.3560 -434.8450 10.7822 -6.1137 13.3477 0 -882.0891483 4.737E-9 4.848E-5 -2.0938246,-6.1223728,8.2161974,1.3409482,-7.3814751,-5.5492834 C01 [X(C15H18O4)] -3.190835 0.693183 0.1765184 @ 0.000005531 -0.000005430 0.000069240 -0.000053221 -0.000009634 0.000044352 -0.000172256 -0.000003486 -0.000049685 -0.000108889 0.000094317 0.000105956 0.000026240 0.000004431 0.000069278 -0.000046702 0.000069489 -0.000108177 0.000029574 -0.000020774 -0.000020915 0.000016675 0.000050065 -0.000067795 -0.000070833 -0.000049835 0.000052541 0.000018685 -0.000008342 -0.000006547 0.000209305 0.000034561 -0.000025440 -0.000100546 0.000013596 0.000033027 -0.000030715 0.000033127 0.000000697 0.000049157 0.000025656 -0.000010192 0.000015610 -0.000063357 -0.000011045 0.000039559 -0.000009944 0.000057034 0.000039508 0.000010737 -0.000009303 -0.000026645 -0.000012885 0.000035104 0.000122319 -0.000096111 -0.000166472 0.000009128 0.000002840 -0.000012208 0.000030616 -0.000043051 0.000017106 0.000003410 -0.000003589 0.000017354 -0.000019783 -0.000039774 -0.000010957 0.000009178 -0.000011517 0.000022268 -0.000003758 -0.000018797 0.000001868 -0.000014772 0.000002132 0.000007860 -0.000000847 -0.000011416 0.000018234 0.000005042 0.000006024 0.000011704 0.000013137 0.000014362 0.000000861 -0.000001978 -0.000014872 -0.000019070 -0.000011489 0.000015027 0.000005707 -0.000021905 0.000008290 -0.000014707 0.000022870 -0.000012318 -0.000058194 0.000005123 0.000002113 0.000012795 0.000013635 0.000027512 -0.000005780 -0.000005178 0.000015136 0.000003666 0.000005214 0.000005716 0.000009833 244.15809999999988 AuxInfo=1/0/N:18,17,15,14,16,10,8,19,13,9,12,7,6,5,11,4,2,3,1/CRV:2.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.1,18.1/rA:37OOO1O1CCCCC3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s6;s5;s7;s1s3s9;s8;s10;s13;s14;s12s15;s9;s13;s4s12;s5;s6;s7;s8;s8;s10;s14;s14;s15;s15;s16;s17;s17;s2;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000100207 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:18,17,15,14,16,10,8,19,13,9,12,7,6,5,11,4,2,3,1/CRV:2.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.1,18.1/rA:37OOO1O1CCCCC3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s6;s5;s7;s1s3s9;s8;s10;s13;s14;s12s15;s9;s13;s4s12;s5;s6;s7;s8;s8;s10;s14;s14;s15;s15;s16;s17;s17;s2;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27596.inp" -scrdir="/scratch/" chk=000100207-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100207 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 16 16 16 16 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 15.9949146 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 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| 0.000323 0.000081 0.075837 0.020502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.144082e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.8950860945 226 528 226 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 244.15809999999988 AuxInfo=1/0/N:18,17,15,14,16,10,8,19,13,9,12,7,6,5,11,4,2,3,1/CRV:2.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.1,18.1/rA:37OOO1O1CCCCC3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s6;s5;s7;s1s3s9;s8;s10;s13;s14;s12s15;s9;s13;s4s12;s5;s6;s7;s8;s8;s10;s14;s14;s15;s15;s16;s17;s17;s2;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.560538 0.000000 2.330537 4.384217 0.000000 4.845603 6.274802 6.105046 0.000000 2.454394 2.529350 3.675739 3.818562 0.000000 1.495448 3.174405 3.579126 3.904900 1.567950 0.000000 3.520235 1.469660 4.661952 5.001740 1.577951 2.619030 0.000000 2.478127 4.651773 4.491096 2.894854 2.632765 1.550598 3.834188 0.000000 2.369459 2.953359 2.485591 4.505678 1.517692 2.424017 2.589063 3.478648 0.000000 4.246381 2.473977 5.867504 5.059345 2.533523 3.005842 1.519575 3.869553 3.898529 0.000000 1.424469 3.501892 1.242059 5.123025 2.461482 2.401503 3.548439 3.432873 1.498071 4.688461 0.000000 3.837595 5.061929 5.829554 2.426257 3.101924 2.535219 3.944466 1.526894 4.320618 3.510535 4.679058 0.000000 5.226880 3.761823 6.899943 4.739723 3.300175 3.821727 2.584067 4.235825 4.742530 1.363493 5.679212 3.380955 0.000000 6.030656 4.947639 7.974898 5.243243 4.495468 4.583088 3.933766 4.667195 6.002283 2.493048 6.745465 3.545278 1.526420 0.000000 5.870621 5.744787 7.954634 4.353833 4.653818 4.414749 4.623615 3.971116 6.143240 3.393032 6.733294 2.604649 2.555801 1.583959 0.000000 4.508464 5.090910 6.674432 3.655204 3.724428 3.121941 4.063277 2.536893 5.131011 3.137303 5.490930 1.376348 2.861401 2.515660 1.513450 0.000000 3.649500 3.652675 3.013714 5.082047 2.594019 3.751843 3.330128 4.675450 1.354874 4.754091 2.490853 5.377067 5.472293 6.862699 7.099910 6.235639 0.000000 5.885995 4.495589 7.259684 4.363500 3.612227 4.520453 3.132855 4.772915 4.868904 2.541051 6.067002 3.826764 1.516067 2.587448 3.266158 3.702103 5.282739 0.000000 4.811234 5.916796 6.456520 1.265605 3.684487 3.601374 4.610588 2.564310 4.739541 4.311972 5.349130 1.482039 3.852536 4.112002 3.104136 2.491461 5.513233 3.712214 0.000000 3.268696 3.434701 4.441798 2.927545 1.103973 2.202028 2.169344 2.635382 2.169555 2.776197 3.266246 2.688204 3.068332 4.248551 4.245957 3.476491 2.905086 2.995339 2.860616 0.000000 2.076087 2.942883 4.251991 4.692373 2.227341 1.105447 2.622069 2.179641 3.237409 2.611566 3.149309 2.830533 3.568180 4.130966 4.126675 2.906718 4.551956 4.598693 4.130775 2.925822 0.000000 4.368615 2.030615 5.123121 5.271255 2.183423 3.547047 1.103852 4.646868 2.858261 2.188634 4.099531 4.632962 2.869821 4.368080 5.175315 4.823013 3.139347 2.931236 5.008815 2.444399 3.699348 0.000000 2.686540 5.260050 4.801193 3.721930 3.558745 2.167712 4.648991 1.105221 4.287806 4.568638 3.896168 2.188920 4.995565 5.192813 4.375921 2.868857 5.544348 5.707646 3.339064 3.712675 2.460834 5.562175 0.000000 2.702154 5.188691 4.240295 2.391220 2.883688 2.179371 4.332577 1.104691 3.348201 4.625338 3.309152 2.157028 4.929781 5.497681 4.751348 3.423725 4.368915 5.179862 2.576260 2.705649 3.085564 4.980261 1.786076 0.000000 4.238774 2.610622 6.039887 5.711576 3.134620 3.120783 2.215428 4.026555 4.430070 1.101534 4.914067 3.797238 2.115678 2.652733 3.527246 3.171697 5.434914 3.520766 4.869666 3.585046 2.354652 3.070952 4.482074 4.942644 0.000000 6.049918 4.853638 8.072008 6.027444 4.830345 4.705958 4.128629 4.944134 6.309460 2.614576 6.881571 4.032247 2.170353 1.106422 2.201505 2.837424 7.269850 3.507580 4.882062 4.820043 4.013920 4.715563 5.295687 5.901021 2.309132 0.000000 7.095417 5.774224 8.972211 5.877590 5.407052 5.638214 4.747283 5.677411 6.889065 3.350316 7.739556 4.447722 2.195571 1.106824 2.195800 3.458658 7.632687 2.786610 4.763754 5.055166 5.224343 4.991031 6.230005 6.442572 3.588181 1.786248 0.000000 6.384506 6.320289 8.333911 3.928105 4.951560 4.917212 5.045660 4.314711 6.383552 3.968400 7.112334 2.809371 2.911745 2.210366 1.102915 2.187619 7.201961 3.082023 2.735982 4.311249 4.844464 5.421201 4.849200 4.885168 4.342906 3.097193 2.451671 0.000000 6.608282 6.578672 8.792230 5.206367 5.640586 5.215890 5.574958 4.685354 7.124806 4.257629 7.594264 3.385443 3.488511 2.195951 1.106722 2.168362 8.139735 4.279651 3.941185 5.302776 4.799764 6.182886 4.871248 5.516654 4.172319 2.438090 2.555799 1.780778 0.000000 4.245974 4.855727 6.527883 4.539340 3.907668 3.008505 4.111586 2.703087 5.261150 3.154161 5.395510 2.118886 3.243342 2.832684 2.201759 1.102687 6.479543 4.386586 3.472426 3.966146 2.451343 5.030444 2.722535 3.759276 2.812167 2.714972 3.860199 3.124845 2.526155 0.000000 4.518365 3.911164 4.107885 5.089770 2.909388 4.319545 3.363471 5.155668 2.151266 4.713816 3.504022 5.574054 5.233703 6.693149 7.032628 6.376554 1.095458 4.782113 5.511468 2.923680 5.067493 2.837468 6.130955 4.870496 5.553653 7.210797 7.335376 7.018203 8.114355 6.748058 0.000000 4.067690 4.385572 2.742700 5.868354 3.562241 4.506821 4.309134 5.410946 2.124339 5.767184 2.703282 6.275498 6.548761 7.927182 8.131907 7.190303 1.095978 6.375446 6.414497 3.935592 5.319255 4.138729 6.178302 5.000159 6.371031 8.293361 8.716954 8.245271 9.155066 7.379518 1.876067 0.000000 3.111515 0.992265 4.225993 6.394997 2.748069 2.860209 2.032267 4.360003 3.225298 2.674410 3.369738 4.911474 4.035453 4.997648 5.667521 4.864420 4.168273 4.997919 5.965700 3.751962 2.393616 2.875774 4.780561 5.011197 2.435870 4.742736 5.922051 6.369039 6.398798 4.436391 4.608531 4.826711 0.000000 6.971420 5.358912 8.348515 5.176405 4.708358 5.588083 4.092119 5.782231 5.942085 3.353317 7.161853 4.701083 2.167307 2.783869 3.605497 4.401767 6.274208 1.106222 4.480603 4.091720 5.584296 3.791007 6.674539 6.205612 4.223068 3.727366 2.526119 3.292195 4.467549 5.095610 5.678163 7.357135 5.884915 0.000000 5.799065 5.085724 7.200518 3.403407 3.632660 4.420156 3.632629 4.337559 4.854695 3.164759 6.010111 3.265654 2.184194 2.958584 3.067656 3.401487 5.285814 1.109532 2.802157 2.762850 4.681372 3.532184 5.300236 4.599101 4.102585 3.981834 3.215566 2.604982 4.117605 4.288720 4.824376 6.359475 5.509768 1.776053 0.000000 5.777491 4.091846 6.827532 4.635271 3.352145 4.573059 2.784991 5.057069 4.364647 2.725806 5.704669 4.386304 2.191730 3.537224 4.275224 4.477366 4.546209 1.103023 4.243751 2.801190 4.772807 2.228673 6.065691 5.336417 3.809180 4.324715 3.782514 4.125041 5.316446 5.084421 3.913680 5.615716 4.769751 1.785973 1.782057 0.000000 5.833049 6.560946 7.522481 2.061910 4.517758 4.530888 5.189599 3.560943 5.675725 4.646693 6.386875 2.214795 3.871886 3.860696 2.747926 2.701323 6.378698 3.585134 1.115551 3.638044 4.904548 5.496166 4.242059 3.680280 5.220244 4.748908 4.288218 2.036515 3.495018 3.791128 6.237962 7.328319 6.656814 4.108422 2.604369 4.306889 0.000000 C15H18O4 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 0 244.15809999999988 AuxInfo=1/0/N:18,17,15,14,16,10,8,19,13,9,12,7,6,5,11,4,2,3,1/CRV:2.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.1,18.1/rA:37OOO1O1CCCCC3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s6;s5;s7;s1s3s9;s8;s10;s13;s14;s12s15;s9;s13;s4s12;s5;s6;s7;s8;s8;s10;s14;s14;s15;s15;s16;s17;s17;s2;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5695655 0.2993144 0.2535292 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= 10475 LenP2D= 34665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.27D-03 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= 221 221 221 222 222 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -881.714399854467 -881.822788530311 -0.108388675844 -881.868866815004 -0.046078284693 -881.426246541774 0.442620273230 -882.058260917872 -0.632014376098 -882.083971866291 -0.025710948419 -882.088691841437 -0.004719975146 -882.089104290020 -0.000412448583 -882.089137739994 -0.000033449974 -882.089150250540 -0.000012510546 -882.089108032956 0.000042217584 -882.089108500238 -0.000000467282 -882.089108575511 -0.000000075273 -882.089108878361 -0.000000302850 -882.089108901584 -0.000000023223 -882.089108903556 -0.000000001972 -882.089108903927 -0.000000000371 -882.089108903969 -0.000000000042 -882.089108904009 -0.000000000040 -882.089108904 19 8.778111659402e+02 -5.063548029233e+03 1.800752668294e+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= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859025. 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= 1.09D-14 1.00D-09 XBig12= 3.51D+02 7.81D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.77D+02 2.04D+00. 111 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.36D-01 4.40D-02. 111 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.67D-04 1.34D-03. 75 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.75D-08 1.45D-05. 7 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.94D-12 9.72D-08. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.30D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 528 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.415 8.117 138.613 12.277 2.423 157.717 382.170 31.213 242.337 42.711 31.251 345.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3498.300S 2017-07-26T02:00:09.000+02:00 -18.80533 -18.77556 -18.77284 -18.75924 -10.02662 -9.99709 -9.98219 -9.97734 -9.95199 -9.94360 -9.93776 -9.93745 -9.93668 -9.93590 -9.93132 -9.92062 -9.91941 -9.91806 -9.91438 -1.00371 -0.96379 -0.94430 -0.93871 -0.79101 -0.76374 -0.75981 -0.72582 -0.68574 -0.67928 -0.64670 -0.62113 -0.60166 -0.59499 -0.57238 -0.54310 -0.51312 -0.48839 -0.48700 -0.46807 -0.45955 -0.45603 -0.44562 -0.43901 -0.42458 -0.41095 -0.40763 -0.39660 -0.38607 -0.38143 -0.37723 -0.37587 -0.37142 -0.36934 -0.36292 -0.35367 -0.34891 -0.34374 -0.33878 -0.33276 -0.32760 -0.31855 -0.30516 -0.29102 -0.25983 -0.25296 -0.25005 -0.23421 -0.22757 -0.22599 -0.21885 -0.12028 -0.09358 -0.04788 -0.01506 0.01604 0.02326 0.04578 0.05121 0.05726 0.06450 0.08298 0.08342 0.08488 0.10455 0.10745 0.11035 0.11917 0.12381 0.13050 0.13347 0.13678 0.14296 0.14725 0.15292 0.15525 0.16516 0.17077 0.18007 0.18398 0.18635 0.19344 0.19626 0.20403 0.21279 0.21544 0.22773 0.23320 0.23735 0.24807 0.25711 0.26928 0.27271 0.27806 0.28086 0.28852 0.29159 0.29691 0.31091 0.31466 0.32425 0.33701 0.34054 0.35249 0.35310 0.35710 0.36447 0.37425 0.38048 0.38292 0.38840 0.40195 0.40948 0.41704 0.42527 0.44229 0.44939 0.45224 0.46139 0.46762 0.47048 0.48664 0.49645 0.50745 0.51176 0.51611 0.51970 0.52648 0.54162 0.56523 0.56959 0.57338 0.59187 0.60458 0.62919 0.63183 0.66394 0.69265 0.70129 0.73363 0.75483 0.76451 0.77045 0.79162 0.79563 0.80390 0.81643 0.83478 0.84196 0.85008 0.87517 0.88956 0.89406 0.91586 0.92800 0.93666 0.94861 0.95753 0.98065 0.98852 0.99936 1.00894 1.04639 1.06116 1.07675 1.08693 1.10660 1.12510 1.14571 1.15647 1.15951 1.16824 1.19124 1.20537 1.22994 1.24192 1.25033 1.29639 1.30432 1.32331 1.34988 1.39102 1.42553 1.45860 1.64642 1.70946 1.74738 1.79274 22.31283 22.38085 22.42514 22.51504 22.52276 22.53545 22.58541 22.60172 22.61151 22.64295 22.65269 22.67258 22.70560 22.71618 22.73805 41.50507 41.52844 41.54254 41.55307 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 O O O O 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 -0.225416 -0.421578 -0.198801 -0.204435 -0.298485 -0.076317 -0.201597 -0.596580 0.399864 -0.329724 0.072596 0.401634 0.423353 -0.566660 -0.505488 -0.232584 -0.665120 -0.837997 -0.259477 0.275606 0.205995 0.248418 0.248490 0.266996 0.237212 0.228825 0.224667 0.220158 0.231987 0.222709 0.229715 0.256756 0.338903 0.235874 0.242297 0.232668 0.175537 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 O O O O C C C C C C C C C C C C C C C -0.225416 -0.082675 -0.198801 -0.204435 -0.022879 0.129678 0.046821 -0.081094 0.399864 -0.092513 0.072596 0.401634 0.423353 -0.113168 -0.053343 -0.009875 -0.178649 -0.127158 -0.083940 0.00000 -3.17691507e+00 -7.54479641e-01 -1.78120496e-01 2.13415302e+02 8.11719534e+00 1.38612815e+02 1.22767514e+01 2.42290145e+00 1.57716538e+02 -16.7616 -8.9762 -0.0005 0.0005 0.0008 10.8450 37.1655 52.5740 55.3565 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 36.8258 52.4557 55.3054 75.3760 85.1871 108.4402 129.5461 150.8428 162.9250 175.2804 195.0315 218.3327 227.0044 256.4908 288.1082 293.2565 298.8171 317.0078 354.4937 356.8026 385.7250 420.2822 456.0400 470.0560 501.3006 527.3254 544.0787 554.2019 591.5263 603.7218 628.8849 659.3177 704.2793 772.9416 781.4523 789.4915 807.5353 819.0016 835.0070 879.6239 890.8859 904.9879 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