Gaussian 09 GINC-KIMIK2079 CBGUSER 000298865 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:14,11,13,10,8,9,5,6,7,12,4,3,1,2/E:(5,6)(7,8)/CRV:10.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s2;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26537.inp" -scrdir="/scratch/" chk=000298865.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 000298865 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 4 29 12 13 12 5 6 7 8 15 16 9 17 18 11 12 19 10 20 21 10 22 23 24 25 26 27 28 14 30 31 32 33 34 1.4405 0.977 1.387 1.4598 1.204 1.5417 1.5443 1.5621 1.5311 1.1101 1.1076 1.5325 1.1059 1.1082 1.528 1.5206 1.1219 1.5332 1.1074 1.1073 1.533 1.1071 1.1074 1.1072 1.1059 1.0941 1.0967 1.1042 1.5153 1.1047 1.105 1.0961 1.1015 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 1 1 1 5 5 6 4 4 4 8 8 15 4 4 4 9 9 17 4 4 4 11 11 12 5 5 5 10 10 20 6 6 6 10 10 22 8 8 8 9 9 24 7 7 7 26 26 27 2 2 3 2 2 2 14 14 30 13 13 13 32 32 33 1 2 4 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 29 13 5 6 7 6 7 7 8 15 16 15 16 16 9 17 18 17 18 18 11 12 19 12 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 3 7 7 14 30 31 30 31 31 32 33 34 33 34 34 110.6167 118.1591 109.5757 109.2683 103.9048 111.9517 111.4104 110.4094 112.8366 109.3606 109.4299 109.6542 110.1979 105.068 112.4967 109.5575 109.1032 109.7324 109.3367 106.4282 111.9929 111.9006 107.5158 108.0084 109.704 107.6219 111.6861 109.9732 109.4389 110.0007 109.9226 105.6411 111.5642 109.5009 109.9053 109.9772 110.0558 105.6681 110.8547 109.8238 110.1027 109.8651 110.0999 105.9804 111.9038 111.8398 110.1688 107.9454 107.796 106.9736 121.1109 107.8083 130.9727 110.0368 101.1014 108.4834 113.2722 112.3969 110.8844 111.4486 110.893 111.8207 107.3215 107.8669 107.2722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 13 13 12 12 12 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 12 12 12 19 19 19 4 4 11 11 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 2 2 2 30 30 30 31 31 31 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 4 4 4 12 12 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 5 6 7 3 7 14 30 31 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 11 12 19 11 12 19 11 12 19 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 26 27 28 26 27 28 26 27 28 2 3 2 3 2 3 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 32 33 34 32 33 34 32 33 34 -57.5488 65.4493 -176.7036 3.0838 179.6978 77.7395 -162.2515 -45.5956 71.2962 -51.0337 -165.6246 -50.099 -172.4289 72.9802 -174.2857 63.3844 -51.2065 -71.168 166.4924 50.3466 50.4042 -71.9353 171.9188 175.1481 52.8085 -63.3374 -55.8959 65.5517 -176.4776 -173.789 -52.3414 65.6293 61.1586 -177.3938 -59.4231 53.2945 -69.1286 175.2469 175.4596 53.0365 -62.588 -69.3564 168.2205 52.596 -54.0106 -175.9938 68.3522 68.2302 -53.7531 -169.407 -175.392 62.6247 -53.0292 -66.8988 171.8425 53.0094 169.4394 48.1807 -70.6523 52.4036 -68.8551 172.3118 81.3097 -102.5306 -154.9728 21.1869 -36.5976 139.5621 -56.0837 65.5083 -178.1594 66.3237 -172.0843 -55.752 -177.7572 -56.1652 60.1671 56.508 -65.0597 178.5854 178.2161 56.6483 -59.7066 -65.7683 172.664 56.309 175.9128 -64.5909 55.0903 63.5817 -176.9219 -57.2407 -63.0709 56.4254 176.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7333 LenP2D= 24560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.70D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00265 0.00430 0.00514 0.00524 0.00592 0.00641 0.00757 0.01604 0.01903 0.02042 0.02244 0.03730 0.03853 0.04060 0.04135 0.04174 0.04661 0.04718 0.04777 0.04995 0.05012 0.05228 0.05407 0.05439 0.05577 0.05602 0.05765 0.05779 0.05840 0.06114 0.06444 0.07133 0.07942 0.08039 0.08176 0.08198 0.08312 0.08517 0.08796 0.09402 0.11825 0.12019 0.12234 0.13418 0.13794 0.14584 0.15229 0.15357 0.15711 0.15965 0.16056 0.16176 0.17055 0.17689 0.18735 0.20605 0.21256 0.22613 0.22920 0.26097 0.26841 0.27507 0.27978 0.28061 0.28908 0.29303 0.29708 0.30261 0.30377 0.31381 0.31768 0.32142 0.32713 0.32853 0.32906 0.32917 0.32923 0.32952 0.33020 0.33123 0.33163 0.33291 0.33337 0.33600 0.33974 0.34077 0.34148 0.34498 0.34642 0.35440 0.36387 0.38786 0.45394 0.52786 0.86111 RFO step: Lambda=-7.39021986D-07. 1 2 3 0.00155197 0.00000200 0.00000000 0.00000149 0.00000033 0.00000033 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 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 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 2.79029 1.88916 2.62119 2.83740 2.38761 2.94398 2.92387 2.97748 2.91956 2.09395 2.09831 2.92312 2.09698 2.08746 2.93850 2.88123 2.08894 2.92064 2.09214 2.09274 2.92095 2.09272 2.09047 2.09926 2.09223 2.08384 2.08707 2.08489 2.89202 2.08146 2.08617 2.08973 2.08387 2.08546 1.86680 2.04099 1.92559 1.84200 1.91636 1.92251 1.91898 1.93723 1.95879 1.91354 1.89524 1.91513 1.91017 1.86868 1.95697 1.89811 1.90120 1.91707 1.90805 1.88082 1.97332 1.92329 1.89991 1.88713 1.90416 1.87338 1.93906 1.89804 1.91457 1.90431 1.93142 1.87498 1.95001 1.90974 1.89121 1.92958 1.90599 1.87538 1.92555 1.91073 1.92504 1.91259 1.92339 1.86557 1.92672 1.93684 1.91993 1.88040 1.89388 1.90508 2.13990 1.95686 2.18614 1.93023 1.80409 1.89198 1.95920 1.94517 1.92729 1.91283 1.93445 1.93709 1.88728 1.88829 1.90263 1.23681 -2.96998 -0.88094 -0.00363 3.11376 1.50363 -2.67925 -0.63372 1.08040 -1.05258 -3.08878 -0.94630 -3.07927 1.16771 -3.08660 1.06361 -0.97260 -1.14318 3.01654 0.97105 0.93528 -1.18819 3.04951 3.06481 0.94134 -1.10414 -1.02188 1.09212 -3.14097 3.13959 -1.02959 1.02050 1.00801 3.12200 -1.11109 0.98068 -1.11549 3.12174 3.11275 1.01658 -1.02937 -1.12472 3.06229 1.01634 -0.96871 -3.11147 1.13187 1.14387 -0.99890 -3.03874 -3.07899 1.06143 -0.97841 -1.20979 2.98980 0.87977 2.93906 0.85546 -1.25457 0.90691 -1.17669 2.99647 2.40932 -0.75723 -1.70915 1.40748 0.34288 -2.82368 -0.98041 1.12573 -3.10939 1.11204 -3.06501 -1.01694 -3.11172 -1.00558 1.04249 0.97672 -1.12831 3.10667 3.10813 1.00310 -1.04511 -1.11520 3.06296 1.01476 3.05551 -1.14596 0.97090 1.05062 3.13232 -1.03399 -1.12172 0.95999 3.07686 0.00027 -0.00003 0.00020 0.00007 -0.00022 -0.00001 -0.00015 0.00005 0.00002 0.00002 -0.00001 0.00003 -0.00005 -0.00001 -0.00007 -0.00010 0.00005 0.00002 -0.00002 0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00010 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00012 -0.00005 -0.00004 0.00008 0.00006 -0.00002 -0.00003 -0.00005 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00005 0.00003 -0.00003 0.00000 0.00011 -0.00010 -0.00001 0.00001 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0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00008 -0.00006 0.00026 0.00013 -0.00005 0.00005 -0.00017 0.00014 0.00002 0.00005 -0.00001 0.00004 -0.00002 0.00000 -0.00011 -0.00019 -0.00001 0.00006 0.00006 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00003 0.00008 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00017 0.00004 -0.00015 0.00002 0.00003 0.00016 0.00009 -0.00017 -0.00017 -0.00011 0.00019 0.00002 -0.00007 0.00016 -0.00003 -0.00026 0.00018 -0.00005 0.00012 0.00004 0.00018 -0.00026 -0.00022 0.00012 0.00017 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00011 0.00001 0.00004 -0.00011 0.00006 -0.00003 -0.00008 -0.00004 0.00004 0.00006 -0.00004 -0.00010 0.00016 0.00003 -0.00001 -0.00004 0.00017 -0.00009 -0.00008 -0.00005 0.00009 -0.00001 -0.00002 -0.00001 0.00000 0.00016 -0.00013 -0.00013 -0.00001 0.00012 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0.00019 0.00028 -0.00007 0.00038 0.00047 0.00012 0.00064 0.00065 0.00077 0.00020 0.00021 0.00033 0.00013 0.00014 0.00026 -0.00220 -0.00189 -0.00198 -0.00253 -0.00222 -0.00232 -0.00221 -0.00190 -0.00199 0.00343 0.00349 0.00411 0.00418 0.00361 0.00367 -0.00046 -0.00027 -0.00019 -0.00077 -0.00059 -0.00050 -0.00042 -0.00023 -0.00015 -0.00018 -0.00031 -0.00045 -0.00017 -0.00030 -0.00044 -0.00044 -0.00057 -0.00071 -0.00006 -0.00017 -0.00041 0.00014 0.00003 -0.00021 0.00003 -0.00007 -0.00032 0.00113 0.00002 0.00087 0.00019 -0.00038 0.00002 -0.00056 0.00019 0.00010 0.00008 0.00001 0.00013 -0.00006 -0.00004 -0.00027 -0.00025 0.00006 0.00013 -0.00009 0.00000 -0.00019 0.00010 0.00007 0.00001 -0.00003 0.00012 0.00004 -0.00011 0.00039 -0.00001 0.00001 -0.00007 0.00004 -0.00005 0.00002 -0.00063 -0.00069 -0.00031 0.00074 0.00047 -0.00001 -0.00021 -0.00049 -0.00020 0.00051 0.00023 -0.00036 0.00035 0.00013 -0.00065 0.00054 -0.00013 0.00005 0.00006 0.00069 -0.00035 -0.00025 0.00029 -0.00027 -0.00016 -0.00014 -0.00027 0.00015 0.00017 -0.00023 0.00034 0.00000 0.00000 0.00032 -0.00003 0.00002 -0.00031 0.00010 0.00000 -0.00024 0.00007 -0.00011 0.00019 -0.00025 -0.00036 0.00054 0.00002 0.00007 -0.00004 -0.00003 -0.00030 0.00034 -0.00020 -0.00007 0.00009 0.00014 0.00009 -0.00006 0.00049 -0.00044 -0.00041 -0.00011 0.00037 0.00012 0.00025 0.00027 0.00023 -0.00001 0.00034 0.00141 0.00144 0.00137 -0.00068 -0.00049 -0.00110 -0.00017 0.00002 -0.00059 -0.00021 -0.00002 -0.00063 0.00043 0.00095 0.00094 -0.00032 0.00020 0.00019 -0.00016 0.00036 0.00035 -0.00078 -0.00019 -0.00072 -0.00040 0.00020 -0.00034 -0.00084 -0.00024 -0.00078 0.00039 0.00044 0.00010 -0.00004 0.00002 -0.00032 0.00031 0.00036 0.00002 0.00075 0.00079 0.00098 -0.00007 -0.00003 0.00016 -0.00004 -0.00001 0.00018 -0.00094 -0.00058 -0.00065 -0.00115 -0.00079 -0.00087 -0.00098 -0.00062 -0.00070 0.00121 0.00157 0.00204 0.00239 0.00179 0.00215 -0.00055 -0.00040 -0.00031 -0.00086 -0.00071 -0.00062 -0.00048 -0.00033 -0.00025 -0.00022 -0.00032 -0.00053 -0.00024 -0.00034 -0.00054 -0.00063 -0.00073 -0.00093 -0.00059 -0.00069 -0.00111 -0.00046 -0.00056 -0.00098 -0.00055 -0.00065 -0.00107 2.79142 1.88919 2.62206 2.83759 2.38723 2.94401 2.92331 2.97767 2.91966 2.09403 2.09833 2.92325 2.09692 2.08741 2.93824 2.88098 2.08900 2.92078 2.09206 2.09274 2.92076 2.09281 2.09054 2.09927 2.09220 2.08396 2.08712 2.08478 2.89242 2.08145 2.08619 2.08966 2.08392 2.08541 1.86682 2.04035 1.92490 1.84169 1.91710 1.92297 1.91897 1.93702 1.95830 1.91334 1.89575 1.91535 1.90981 1.86903 1.95710 1.89746 1.90174 1.91694 1.90810 1.88088 1.97401 1.92294 1.89966 1.88742 1.90389 1.87323 1.93892 1.89777 1.91473 1.90447 1.93119 1.87532 1.95001 1.90974 1.89153 1.92955 1.90600 1.87507 1.92565 1.91073 1.92480 1.91266 1.92328 1.86575 1.92647 1.93649 1.92047 1.88043 1.89396 1.90504 2.13987 1.95656 2.18648 1.93003 1.80402 1.89207 1.95934 1.94525 1.92723 1.91332 1.93400 1.93668 1.88717 1.88867 1.90276 1.23706 -2.96971 -0.88072 -0.00363 3.11411 1.50504 -2.67780 -0.63234 1.07972 -1.05307 -3.08988 -0.94646 -3.07925 1.16712 -3.08680 1.06359 -0.97322 -1.14274 3.01749 0.97200 0.93495 -1.18799 3.04970 3.06465 0.94170 -1.10379 -1.02266 1.09193 3.14149 3.13919 -1.02940 1.02016 1.00717 3.12176 -1.11187 0.98106 -1.11505 3.12184 3.11271 1.01660 -1.02969 -1.12441 3.06266 1.01636 -0.96795 -3.11068 1.13285 1.14380 -0.99893 -3.03858 -3.07903 1.06143 -0.97823 -1.21072 2.98922 0.87912 2.93791 0.85467 -1.25544 0.90592 -1.17732 2.99576 2.41054 -0.75567 -1.70711 1.40987 0.34467 -2.82153 -0.98096 1.12533 -3.10970 1.11118 -3.06572 -1.01757 -3.11220 -1.00591 1.04224 0.97650 -1.12864 3.10614 3.10789 1.00276 -1.04565 -1.11582 3.06223 1.01382 3.05493 -1.14665 0.96980 1.05016 3.13176 -1.03497 -1.12227 0.95934 3.07579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000042 0.006853 0.001552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.497136e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 4 29 12 13 12 5 6 7 8 15 16 9 17 18 11 12 19 10 20 21 10 22 23 24 25 26 27 28 14 30 31 32 33 34 1.4766 0.9997 1.3871 1.5015 1.2635 1.5579 1.5472 1.5756 1.545 1.1081 1.1104 1.5468 1.1097 1.1046 1.555 1.5247 1.1054 1.5455 1.1071 1.1074 1.5457 1.1074 1.1062 1.1109 1.1072 1.1027 1.1044 1.1033 1.5304 1.1015 1.104 1.1058 1.1027 1.1036 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 12 1 1 1 5 5 6 4 4 4 8 8 15 4 4 4 9 9 17 4 4 4 11 11 12 5 5 5 10 10 20 6 6 6 10 10 22 8 8 8 9 9 24 7 7 7 26 26 27 2 2 3 2 2 2 14 14 30 13 13 13 32 32 33 1 2 4 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 29 13 5 6 7 6 7 7 8 15 16 15 16 16 9 17 18 17 18 18 11 12 19 12 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 3 7 7 14 30 31 30 31 31 32 33 34 33 34 34 106.9598 116.9398 110.3283 105.5391 109.7991 110.1515 109.9496 110.9951 112.2306 109.6376 108.5893 109.7286 109.4445 107.0676 112.1262 108.7537 108.9307 109.84 109.3233 107.7632 113.0632 110.1964 108.8567 108.1244 109.1002 107.337 111.0999 108.7498 109.697 109.1088 110.6621 107.4283 111.7276 109.42 108.3586 110.557 109.2051 107.4515 110.3259 109.4769 110.2966 109.5834 110.2023 106.8891 110.3927 110.973 110.0037 107.7391 108.5115 109.1531 122.6074 112.1198 125.2568 110.5941 103.3667 108.4025 112.2537 111.45 110.4258 109.5969 110.8356 110.9872 108.1332 108.1911 109.0129 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 29 29 29 13 13 12 12 12 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 12 12 12 19 19 19 4 4 11 11 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 2 2 2 30 30 30 31 31 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 4 4 4 12 12 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 5 6 7 3 7 14 30 31 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 11 12 19 11 12 19 11 12 19 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 26 27 28 26 27 28 26 27 28 2 3 2 3 2 3 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 32 33 34 32 33 34 32 33 70.8638 -170.1671 -50.4744 -0.2079 178.4055 86.1516 -153.5094 -36.3092 61.9023 -60.3082 -176.9742 -54.2188 -176.4293 66.9047 -176.8491 60.9404 -55.7256 -65.4991 172.835 55.6373 53.5874 -68.0785 174.7239 175.6008 53.9349 -63.2628 -58.5494 62.5738 180.0355 179.8854 -58.9914 58.4703 57.7544 178.8776 -63.6606 56.1886 -63.913 178.8626 178.3475 58.2458 -58.9786 -64.4419 175.4564 58.232 -55.5029 -178.2743 64.8512 65.5388 -57.2326 -174.1071 -176.413 60.8156 -56.0588 -69.3157 171.303 50.4072 168.3957 49.0143 -71.8814 51.9619 -67.4194 171.6848 138.0441 -43.3863 -97.9271 80.6425 19.6455 -161.7849 -56.1734 64.4995 -178.155 63.715 -175.6121 -58.2666 -178.2883 -57.6154 59.7301 55.9617 -64.6475 177.9989 178.0826 57.4734 -59.8802 -63.896 175.4949 58.1413 175.068 -65.6589 55.6287 60.1959 179.4689 -59.2434 -64.2698 55.0032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:14,11,13,10,8,9,5,6,7,12,4,3,1,2/E:(5,6)(7,8)/CRV:10.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s2;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785943 0.000000 3.330402 2.258044 0.000000 1.440535 3.107097 3.444768 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13227 0.85947 0.93748 0.92913 1.21739 1.23819 1.01065 0.42134 0.44497 0.27290 1.13235 0.85930 0.94702 0.88910 1.09053 1.14222 1.20937 0.27197 0.32155 0.40476 1.13244 0.85922 0.97368 0.82991 1.18183 1.15726 1.07766 0.32888 0.37683 0.26681 1.17448 0.81388 0.74341 0.48805 0.89309 0.90439 0.70937 0.02891 -0.01669 -0.10934 1.17425 0.81409 0.72045 0.64131 0.90008 0.85640 0.92292 0.10653 0.07012 0.26492 1.17426 0.81414 0.72121 0.63850 0.86192 0.90402 0.91116 0.07847 0.17044 0.22297 1.17427 0.81393 0.72260 0.62520 0.84901 0.88081 0.91453 0.05442 0.02374 0.16283 1.17427 0.81420 0.72013 0.62773 0.86856 0.90168 0.89736 0.06598 0.18586 0.19218 1.17427 0.81421 0.72081 0.62781 0.89313 0.86745 0.90616 0.16195 0.06395 0.21420 1.17428 0.81427 0.72346 0.61032 0.88692 0.87579 0.90187 0.12335 0.09787 0.17561 1.17418 0.81430 0.72064 0.71544 0.92830 0.86217 0.94156 0.22485 0.15198 0.24434 1.17458 0.81375 0.80360 0.25724 0.89577 0.76728 0.80109 0.08000 0.10808 0.09224 1.17441 0.81421 0.75167 0.58720 0.74452 0.90366 0.94343 0.08819 0.11398 0.14069 1.17419 0.81438 0.72781 0.67217 0.92947 0.90378 0.90185 0.22200 0.17355 0.17248 0.51297 0.25001 0.51168 0.27385 0.51444 0.28406 0.51287 0.25106 0.50571 0.25010 0.51645 0.29488 0.51447 0.27285 0.51456 0.27207 0.51574 0.28950 0.51384 0.28830 0.51603 0.27514 0.51750 0.26492 0.51301 0.26398 0.50444 0.22471 0.49445 0.17677 0.51600 0.26797 0.51161 0.26294 0.51126 0.26827 0.50824 0.22855 0.51284 0.26580 -1.6445 2.3875 1.9526 3.4953 -79.4818 -85.9747 -88.2304 4.6950 4.2602 -4.9887 5.0805 -1.4124 -3.6681 4.6950 4.2602 -4.9887 10.3416 3.1599 -26.4405 -2.1784 19.0013 -1.8738 -12.0963 7.1617 -3.4090 -3.8356 -2525.3529 -1156.3193 -359.3746 91.6962 141.7257 39.0542 -31.9773 118.7467 -36.6160 -631.5019 -504.0720 -261.4507 -29.5941 43.6077 18.0879 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 0 180.11589999999995 AuxInfo=1/0/N:14,11,13,10,8,9,5,6,7,12,4,3,1,2/E:(5,6)(7,8)/CRV:10.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s2;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.338143 0.000000 2.811866 2.325754 0.000000 1.476556 3.657451 2.976956 0.000000 2.491081 3.824433 3.352631 1.557889 0.000000 2.407956 4.892907 4.461358 1.547246 2.545938 0.000000 2.497768 2.416877 2.478909 1.575615 2.566046 2.573607 0.000000 3.024580 5.346795 4.564745 2.575878 1.544963 2.980588 3.956134 0.000000 2.960418 6.153500 5.432078 2.567022 2.968976 1.546846 3.959821 2.537227 0.000000 3.593139 6.246328 5.648753 3.014089 2.548489 2.559719 4.444593 1.545538 1.545701 0.000000 3.018547 3.280768 3.201221 2.611544 3.969891 3.071007 1.554990 5.184819 4.536990 5.427046 0.000000 2.986207 1.387074 1.263470 2.542824 2.994752 3.914550 1.524681 4.445117 5.109038 5.345578 2.493533 0.000000 5.340871 1.501487 2.761839 4.904918 4.876116 6.265570 3.813634 6.305570 7.429702 7.403416 4.566776 2.462837 0.000000 5.744757 2.492608 3.333955 5.283906 4.794612 6.703031 4.551190 6.048737 7.645556 7.312371 5.630329 3.234652 1.530393 0.000000 2.746657 3.388832 2.729852 2.194339 1.108071 3.506109 2.805629 2.184150 3.972471 3.507320 4.257112 2.622771 4.163268 3.902786 0.000000 3.437270 3.758351 3.956232 2.182396 1.110380 2.827663 2.746884 2.182203 3.383003 2.824628 4.208911 3.288539 4.889264 4.771104 1.784096 0.000000 3.373739 4.877920 4.965466 2.174705 2.837721 1.109674 2.746221 3.412285 2.188434 2.852797 3.318160 4.171735 6.325174 6.757594 3.845370 2.667833 0.000000 2.594798 5.240022 4.708838 2.173283 3.498436 1.104635 2.823868 3.967520 2.178017 3.508445 2.716118 4.211243 6.619110 7.259662 4.337181 3.838755 1.788722 0.000000 3.442477 2.420299 3.304564 2.197812 2.776695 2.833102 1.105421 4.203546 4.236700 4.556599 2.182861 2.133328 3.914208 4.582589 3.130803 2.494553 2.552629 3.230809 0.000000 2.703043 5.696333 4.453730 2.837313 2.170765 3.369117 4.289009 1.107115 2.798171 2.175933 5.368315 4.625317 6.539759 6.305658 2.492208 3.088507 4.070059 4.166595 4.780223 0.000000 4.027838 5.767141 5.151570 3.530074 2.183265 3.990446 4.745383 1.107430 3.506268 2.196126 6.097255 5.045852 6.580366 6.071181 2.511688 2.503634 4.248623 5.022395 4.856469 1.785089 0.000000 3.945755 7.013261 6.437422 3.518070 3.975597 2.181336 4.749305 3.505341 1.107419 2.194922 5.132371 6.029324 8.355914 8.627034 5.022454 4.211395 2.500405 2.513300 4.903518 3.813494 4.360777 0.000000 2.632474 6.480831 5.363485 2.831662 3.365373 2.166653 4.294719 2.800816 1.106229 2.176666 4.729968 5.285065 7.658690 7.889655 4.187355 4.051168 3.087653 2.465354 4.811919 2.606170 3.815568 1.784631 0.000000 4.334748 6.282885 6.093862 3.418683 2.825950 2.841791 4.608364 2.183499 2.185020 1.110881 5.652626 5.585180 7.493823 7.378400 3.833204 2.648142 2.685632 3.849350 4.448772 3.093046 2.515738 2.515020 3.094182 0.000000 4.356706 7.287209 6.537037 4.020662 3.510967 3.518823 5.506588 2.191261 2.190198 1.107160 6.437375 6.350915 8.384975 8.203285 4.350542 3.834797 3.859512 4.345370 5.661186 2.506648 2.539937 2.538016 2.505604 1.781710 0.000000 3.510729 4.134219 4.235794 2.940574 4.340325 2.814984 2.197496 5.412809 4.291258 5.340680 1.102723 3.453613 5.510324 6.535596 4.859464 4.449789 2.881961 2.252836 2.474530 5.690880 6.362451 4.664843 4.607310 5.465626 6.330470 0.000000 3.972348 3.051328 3.426637 3.565522 4.765615 4.119638 2.206164 6.101069 5.614038 6.432829 1.104431 2.661144 4.197843 5.467984 4.897833 4.893451 4.221993 3.780453 2.583169 6.311070 6.940492 6.192710 5.830548 6.584483 7.469470 1.782666 0.000000 2.611570 3.879605 3.102692 2.785918 4.241685 3.298482 2.192933 5.281729 4.565384 5.571784 1.103278 2.834137 4.981651 6.017284 4.456083 4.731376 3.854685 2.777426 3.093856 5.236937 6.260978 5.203301 4.494985 5.996606 6.487230 1.790463 1.799041 0.000000 0.999702 3.876687 1.980092 2.010172 2.732371 3.272548 2.570277 3.456525 3.900777 4.330442 3.159891 2.505814 4.664921 5.054790 2.574432 3.693525 4.124753 3.469224 3.589685 3.066537 4.309068 4.918622 3.575169 5.037666 5.088552 3.909873 3.916943 2.705277 0.000000 6.246096 2.057268 3.750267 5.699748 5.732189 6.945981 4.438959 7.208851 8.204176 8.215918 5.018976 3.276503 1.101461 2.198198 5.113163 5.597306 6.878369 7.247786 4.355517 7.523913 7.473763 9.066401 8.508582 8.205645 9.234134 5.880609 4.447944 5.552567 5.629258 0.000000 5.216882 2.125969 2.441961 5.082329 5.235574 6.496765 4.047872 6.599083 7.637689 7.734690 4.570120 2.584819 1.103956 2.190085 4.474520 5.459584 6.721363 6.729656 4.413771 6.656145 6.961887 8.594878 7.715131 7.968368 8.680507 5.611072 4.179302 4.755454 4.419596 1.811260 0.000000 6.692427 3.446833 4.144617 6.339044 5.841049 7.783225 5.595846 7.028176 8.704989 8.345441 6.581681 4.211843 2.167998 1.105835 4.895199 5.845536 7.860361 8.314909 5.655208 7.219953 6.987180 9.702914 8.902399 8.431525 9.200484 7.524039 6.330760 6.911581 5.929496 2.538484 2.554337 0.000000 5.103115 2.801758 2.869763 4.803344 4.192111 6.285470 4.372201 5.298030 7.066499 6.667405 5.553798 3.061139 2.181437 1.102738 3.177530 4.363902 6.477623 6.891194 4.577563 5.438249 5.296605 8.100975 7.215075 6.854073 7.484724 6.478102 5.585892 5.799276 4.376569 3.110796 2.512973 1.788282 0.000000 6.103520 2.724534 4.012185 5.397925 4.731701 6.693375 4.693349 5.972712 7.614514 7.152917 5.898343 3.628566 2.183984 1.103578 3.961579 4.465346 6.584176 7.349208 4.475439 6.408204 5.882520 8.539294 7.999932 7.059848 8.052504 6.679455 5.770557 6.440271 5.552861 2.552489 3.107450 1.789617 1.796341 0.000000 1.2085230 0.3964771 0.3431669 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7244 LenP2D= 24164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.64D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -655.602913422998 -655.739544067002 -0.136630644003 -655.871358260072 -0.131814193070 -654.836497103764 1.034861156307 -655.869206036885 -1.032708933120 -655.990184645997 -0.120978609113 -655.991391809968 -0.001207163971 -655.991698860702 -0.000307050734 -655.991739715471 -0.000040854768 -655.991742277067 -0.000002561596 -655.991648896684 0.000093380383 -655.991649046972 -0.000000150287 -655.991648982618 0.000000064354 -655.991649094795 -0.000000112177 -655.991649100304 -0.000000005509 -655.991649100459 -0.000000000155 -655.991649100490 -0.000000000031 -655.991649100 17 6.533451527903e+02 -3.557423754175e+03 1.235168390690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.47009506e-01 9.39307869e-01 7.68196831e-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 8 8 8 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 1 1 0.006021667 -0.007785187 -0.023196113 -0.007525971 0.004876207 0.018689389 0.030670050 -0.029918394 -0.057044505 0.006024159 -0.000890305 0.013995158 0.006793343 0.005557728 0.003937054 -0.000966001 -0.007369209 0.004190296 -0.002011502 -0.007731259 0.006835782 -0.000095103 0.006995147 0.001479178 -0.007273618 -0.001519652 0.002599116 -0.006564478 0.005852243 0.000003759 -0.003364265 -0.007643275 -0.009015953 -0.028835769 0.020785969 0.049701275 0.005574827 0.000896384 0.007506679 0.000988416 0.003036746 -0.010391378 -0.004880526 -0.002431913 0.001284316 -0.001932613 -0.000391550 0.000109667 0.000166436 0.001548464 0.002266604 0.001612005 0.001974666 0.000010868 0.000760242 0.002775390 -0.009888034 -0.001701328 0.000304881 -0.002584724 0.000612662 0.000011955 -0.000881721 -0.000068545 -0.000698348 -0.000603604 -0.000275088 0.001029848 -0.002391284 0.001537964 -0.001153783 0.001332593 -0.001068937 0.000706041 -0.000390363 -0.004097049 -0.002562203 0.003810757 0.004121955 -0.001746669 0.002544818 0.000630776 0.000928373 0.001257794 -0.007194973 0.006880427 -0.003844379 0.006121807 0.001393695 -0.003762138 0.002420886 0.001887839 -0.000876068 0.005909136 0.002610962 0.000198933 0.000666920 -0.001973194 -0.000585604 -0.002777485 0.003761974 0.003701833 0.057044505 0.010596460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -656.012929798119 -656.012986732271 -0.000056934152 -656.012985188724 0.000001543548 -656.013057980703 -0.000072791979 -656.013057720195 0.000000260508 -656.013058219442 -0.000000499247 -656.013058291402 -0.000000071960 -656.013058322708 -0.000000031306 -656.013058323556 -0.000000000848 -656.013058323571 -0.000000000015 -656.013058323582 -0.000000000011 -656.013058324 11 6.527170053154e+02 -3.515393635706e+03 1.214497454615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -18.814539 -18.770865 -18.733762 -10.035744 -9.963290 -9.952541 -9.921029 -9.900405 -9.890564 -9.885867 -9.883711 -9.879926 -9.879560 -9.877569 -1.015929 -0.938465 -0.906157 -0.746743 -0.723752 -0.698914 -0.662249 -0.646312 -0.610557 -0.573983 -0.541901 -0.525304 -0.498332 -0.485491 -0.454001 -0.437834 -0.420380 -0.417299 -0.409583 -0.401190 -0.389664 -0.380006 -0.370668 -0.364320 -0.353736 -0.341788 -0.339144 -0.327307 -0.323052 -0.319576 -0.317658 -0.311144 -0.297983 -0.291171 -0.276440 -0.266182 -0.262047 -0.257101 -0.253842 -0.227864 -0.201616 -0.055620 0.044305 0.068730 0.082175 0.091886 0.103385 0.104828 0.108824 0.121713 0.123049 0.128892 0.131574 0.137562 0.146220 0.151900 0.157010 0.160109 0.163104 0.171301 0.178567 0.181267 0.185243 0.192737 0.193496 0.196021 0.205073 0.210688 0.219480 0.220983 0.224720 0.228341 0.233536 0.249543 0.251293 0.260848 0.269601 0.277969 0.282980 0.297053 0.300177 0.315066 0.318790 0.334721 0.337929 0.353616 0.359439 0.368072 0.376203 0.392097 0.400626 0.409043 0.418983 0.433635 0.449634 0.455197 0.459423 0.478593 0.487215 0.497622 0.507139 0.535509 0.540999 0.548216 0.566003 0.591911 0.623253 0.675443 0.710476 0.740036 0.755736 0.765935 0.796408 0.814417 0.833166 0.848508 0.864239 0.870349 0.900814 0.905013 0.944433 0.951113 0.983234 0.990917 1.005634 1.016816 1.051404 1.064801 1.068977 1.077446 1.085261 1.088597 1.107901 1.109912 1.123744 1.134699 1.142141 1.164685 1.173200 1.187920 1.223371 1.242842 1.270694 1.291438 1.302215 1.332686 1.411907 1.464380 1.485325 1.704585 1.745309 1.796425 22.400993 22.482532 22.519512 22.594278 22.606016 22.619932 22.635558 22.672419 22.685652 22.687892 22.709366 41.506205 41.555694 41.593108 29.115533 29.116919 29.117526 15.956117 15.959565 15.961376 15.956010 15.956815 15.956352 15.956465 15.956440 15.958729 15.957865 15.957949 2.478978 2.769270 2.500659 1.512099 1.422568 1.499248 1.389944 1.490247 1.557752 1.459349 1.388972 1.523007 1.682859 1.326322 1.329680 1.414477 1.296282 1.294783 1.433693 1.659259 1.160117 1.075573 1.300862 1.110414 1.211703 1.273144 1.361143 1.328272 1.219430 1.294310 1.374836 1.354592 1.930677 1.191812 1.483928 2.262169 1.398624 1.417188 1.800529 2.269434 2.226634 2.316070 2.210467 1.386806 1.555218 1.102555 1.087022 1.321767 1.134832 1.149779 1.112550 1.386851 1.069088 1.111387 1.191486 1.207610 1.388968 1.182179 1.197221 1.335384 1.224247 1.425421 1.369454 1.490631 1.192631 1.357368 1.434496 1.266398 1.517689 1.484392 1.453970 1.489430 1.349480 1.469954 1.262556 1.309179 1.589446 1.557158 1.654893 1.582953 1.572149 1.692434 1.536382 1.579679 2.200862 1.723920 1.560206 1.742061 2.188446 1.932775 1.876574 2.087403 2.156434 2.337657 2.667169 2.145595 2.155305 2.163148 2.657427 2.397483 2.229894 2.213443 2.092240 2.075763 1.996950 1.925401 2.080010 2.327999 2.467754 1.912817 2.473508 2.239438 2.389524 2.734573 2.745641 2.562492 2.765500 2.859975 3.020734 2.813266 3.013783 3.061334 2.981895 2.875474 3.080733 3.002061 2.832689 2.828759 2.684707 2.793125 2.753726 2.733316 2.717508 2.724024 2.637282 2.691101 2.712234 2.867224 2.726218 2.776015 2.843977 2.806002 2.809645 2.739119 2.805469 2.870163 2.903796 3.077006 2.935798 5.071763 5.372592 5.175569 57.410023 57.406154 57.414629 57.414451 57.381679 57.411591 57.399709 57.384134 57.379225 57.378043 57.390459 105.848203 105.840100 105.844880 6.527170053154D+02 PT7515.900S 2018-04-20T19:06:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O 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 H H -0.463785 -0.268174 -0.184518 0.370444 -0.471071 -0.497086 -0.221341 -0.447951 -0.443938 -0.383736 -0.777764 0.206369 -0.261953 -0.691683 0.237018 0.214466 0.201506 0.236068 0.244197 0.188668 0.212675 0.213368 0.194764 0.197866 0.208835 0.217581 0.223013 0.270850 0.328782 0.216030 0.225451 0.220471 0.263210 0.221367 0.00000 -9.95254 -9.92103 -9.90040 -9.89056 -9.88587 -9.88371 -9.87993 -9.87956 -9.87757 -1.01593 -0.93847 -0.90616 -0.74674 -0.72375 -0.69891 -0.66225 -0.64631 -0.61056 -0.57398 -0.54190 -0.52530 -0.49833 -0.48549 -0.45400 -0.43783 -0.42038 -0.41730 -0.40958 -0.40119 -0.38966 -0.38001 -0.37067 -0.36432 -0.35374 -0.34179 -0.33914 -0.32731 -0.32305 -0.31958 -0.31766 -0.31114 -0.29798 -0.29117 -0.27644 -0.26618 -0.26205 -0.25710 -0.25384 -0.22786 -0.20162 -0.05562 0.04430 0.06873 0.08218 0.09189 0.10339 0.10483 0.10882 0.12171 0.12305 0.12889 0.13157 0.13756 0.14622 0.15190 0.15701 0.16011 0.16310 0.17130 0.17857 0.18127 0.18524 0.19274 0.19350 0.19602 0.20507 0.21069 0.21948 0.22098 0.22472 0.22834 0.23354 0.24954 0.25129 0.26085 0.26960 0.27797 0.28298 0.29705 0.30018 0.31507 0.31879 0.33472 0.33793 0.35362 0.35944 0.36807 0.37620 0.39210 0.40063 0.40904 0.41898 0.43363 0.44963 0.45520 0.45942 0.47859 0.48722 0.49762 0.50714 0.53551 0.54100 0.54822 0.56600 0.59191 0.62325 0.67544 0.71048 0.74004 0.75574 0.76593 0.79641 0.81442 0.83317 0.84851 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13233 0.85944 0.93874 0.94156 1.14710 1.31807 0.97694 0.37701 0.52934 0.26704 1.13243 0.85924 0.95412 0.89613 0.99667 1.22320 1.19060 0.17207 0.44480 0.38490 1.13251 0.85918 0.97013 0.86610 1.27451 1.06172 1.04690 0.45350 0.39662 0.21887 1.17453 0.81392 0.73771 0.52563 0.87890 0.88610 0.71727 0.01972 -0.02159 -0.08359 1.17429 0.81413 0.72082 0.65063 0.89349 0.85965 0.90913 0.14242 0.08426 0.24207 1.17428 0.81415 0.72277 0.64894 0.85770 0.91215 0.89733 0.06832 0.18875 0.20504 1.17430 0.81397 0.72173 0.63508 0.85119 0.86909 0.91355 0.05663 0.03505 0.16132 1.17429 0.81423 0.72189 0.63266 0.84872 0.89675 0.91186 0.05417 0.15355 0.17981 1.17428 0.81423 0.72136 0.63859 0.87431 0.85691 0.92701 0.13536 0.06845 0.19753 1.17431 0.81428 0.72383 0.61883 0.88760 0.86790 0.89587 0.13746 0.09392 0.17558 1.17423 0.81428 0.72288 0.71440 0.93024 0.83655 0.94276 0.22338 0.13154 0.24395 1.17469 0.81375 0.80648 0.28711 0.85284 0.72425 0.83958 0.05119 0.15882 0.05869 1.17445 0.81419 0.75148 0.60881 0.72813 0.89970 0.94423 0.09304 0.08267 0.16649 1.17423 0.81440 0.72787 0.67514 0.93101 0.85206 0.93621 0.22271 0.10246 0.22603 0.51552 0.26764 0.51276 0.29519 0.51382 0.29389 0.51510 0.25804 0.51153 0.24603 0.51104 0.27368 0.51502 0.29664 0.51530 0.29616 0.51106 0.25998 0.51378 0.30412 0.51544 0.28111 0.51181 0.25332 0.51049 0.26854 0.50618 0.24556 0.47086 0.17458 0.51578 0.25837 0.51016 0.25296 0.50672 0.27370 0.50844 0.24324 0.50842 0.26295 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 O O O 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 H H -0.487566 -0.254145 -0.280040 0.351405 -0.490891 -0.489439 -0.231900 -0.387927 -0.408040 -0.389581 -0.734207 0.232587 -0.263188 -0.662107 0.216833 0.192046 0.192294 0.226859 0.242436 0.215288 0.188336 0.188535 0.228955 0.182101 0.203454 0.234871 0.220963 0.248257 0.354551 0.225856 0.236873 0.219585 0.248321 0.228629 0.00000 9.69935635e-01 2.47266871e-01 8.63095802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4653 0.6285 2.1938 3.3594 -77.1119 -84.2384 -90.6473 1.3246 -2.4574 -1.7457 6.8873 -0.2392 -6.6481 1.3246 -2.4574 -1.7457 78.2750 -15.6371 -12.9593 9.6740 6.0306 -2.5718 1.2346 -1.6310 -4.8738 3.8009 -2923.5340 -993.5488 -370.9309 75.1419 81.1470 46.1558 5.5886 90.9337 8.2020 -689.5065 -621.1627 -229.2696 -7.4830 27.0311 14.7741 0 -656.0130583 7.488E-9 8.264E-5 5.1205326,-0.1778219,-4.9427107,0.984774,-1.8269981,-1.297919 C01 [X(C11H20O3)] 0.9699356 0.2472669 0.8630958 @ -0.000117601 0.000008516 -0.000281325 0.000090259 -0.000037950 0.000256848 -0.000020596 -0.000032510 0.000221002 0.000010038 0.000095968 0.000366726 0.000101085 0.000005597 -0.000008328 0.000131081 -0.000052998 -0.000130991 0.000067377 -0.000153817 0.000007509 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-0.000032477 0.000009646 180.11589999999995 AuxInfo=1/0/N:14,11,13,10,8,9,5,6,7,12,4,3,1,2/E:(5,6)(7,8)/CRV:10.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s2;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000298865 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,11,13,10,8,9,5,6,7,12,4,3,1,2/E:(5,6)(7,8)/CRV:10.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s2;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28051.inp" -scrdir="/scratch/" chk=000298865-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 000298865 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 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 (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| 0.000422 0.000099 0.038175 0.016874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.220236e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.1661338458 180 416 180 55 55 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 34 34 34 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 0 180.11589999999995 AuxInfo=1/0/N:14,11,13,10,8,9,5,6,7,12,4,3,1,2/E:(5,6)(7,8)/CRV:10.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s2;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.338143 0.000000 2.811866 2.325754 0.000000 1.476556 3.657451 2.976956 0.000000 2.491082 3.824433 3.352631 1.557889 0.000000 2.407956 4.892906 4.461358 1.547245 2.545938 0.000000 2.497769 2.416876 2.478909 1.575616 2.566047 2.573607 0.000000 3.024580 5.346794 4.564745 2.575878 1.544963 2.980588 3.956135 0.000000 2.960417 6.153499 5.432078 2.567021 2.968976 1.546846 3.959821 2.537227 0.000000 3.593139 6.246328 5.648753 3.014089 2.548489 2.559718 4.444593 1.545538 1.545700 0.000000 3.018548 3.280767 3.201221 2.611545 3.969892 3.071007 1.554990 5.184819 4.536990 5.427046 0.000000 2.986207 1.387074 1.263470 2.542824 2.994752 3.914550 1.524680 4.445116 5.109038 5.345578 2.493533 0.000000 5.340872 1.501488 2.761839 4.904919 4.876116 6.265570 3.813634 6.305569 7.429702 7.403417 4.566776 2.462838 0.000000 5.744757 2.492608 3.333955 5.283906 4.794612 6.703031 4.551189 6.048736 7.645555 7.312371 5.630329 3.234652 1.530393 0.000000 2.746656 3.388832 2.729851 2.194339 1.108071 3.506108 2.805630 2.184149 3.972470 3.507320 4.257112 2.622771 4.163268 3.902787 0.000000 3.437270 3.758351 3.956232 2.182396 1.110379 2.827663 2.746884 2.182203 3.383003 2.824629 4.208911 3.288539 4.889264 4.771103 1.784096 0.000000 3.373739 4.877920 4.965466 2.174705 2.837721 1.109674 2.746221 3.412284 2.188434 2.852797 3.318161 4.171735 6.325174 6.757594 3.845370 2.667834 0.000000 2.594797 5.240022 4.708838 2.173282 3.498436 1.104635 2.823868 3.967520 2.178017 3.508444 2.716119 4.211243 6.619110 7.259661 4.337180 3.838755 1.788723 0.000000 3.442477 2.420298 3.304563 2.197811 2.776695 2.833102 1.105421 4.203546 4.236700 4.556599 2.182861 2.133327 3.914208 4.582589 3.130803 2.494553 2.552630 3.230809 0.000000 2.703043 5.696333 4.453730 2.837313 2.170764 3.369116 4.289008 1.107115 2.798170 2.175932 5.368315 4.625317 6.539758 6.305657 2.492208 3.088506 4.070059 4.166595 4.780223 0.000000 4.027838 5.767141 5.151570 3.530075 2.183265 3.990446 4.745384 1.107430 3.506268 2.196127 6.097255 5.045852 6.580365 6.071181 2.511687 2.503633 4.248623 5.022395 4.856469 1.785089 0.000000 3.945755 7.013261 6.437422 3.518070 3.975597 2.181337 4.749305 3.505341 1.107420 2.194921 5.132372 6.029324 8.355914 8.627033 5.022453 4.211395 2.500405 2.513301 4.903518 3.813493 4.360778 0.000000 2.632475 6.480831 5.363485 2.831662 3.365373 2.166653 4.294719 2.800816 1.106228 2.176665 4.729969 5.285065 7.658690 7.889655 4.187354 4.051168 3.087653 2.465354 4.811919 2.606170 3.815568 1.784630 0.000000 4.334747 6.282884 6.093862 3.418683 2.825949 2.841791 4.608364 2.183499 2.185019 1.110881 5.652626 5.585179 7.493822 7.378399 3.833203 2.648142 2.685632 3.849350 4.448772 3.093046 2.515737 2.515020 3.094181 0.000000 4.356706 7.287209 6.537037 4.020662 3.510967 3.518823 5.506589 2.191261 2.190199 1.107160 6.437376 6.350915 8.384976 8.203284 4.350542 3.834798 3.859512 4.345370 5.661186 2.506649 2.539938 2.538015 2.505604 1.781710 0.000000 3.510729 4.134218 4.235794 2.940574 4.340326 2.814984 2.197496 5.412809 4.291258 5.340680 1.102723 3.453613 5.510324 6.535596 4.859464 4.449790 2.881961 2.252836 2.474530 5.690880 6.362452 4.664843 4.607310 5.465626 6.330470 0.000000 3.972348 3.051328 3.426637 3.565522 4.765616 4.119638 2.206163 6.101069 5.614037 6.432829 1.104430 2.661144 4.197844 5.467984 4.897833 4.893451 4.221994 3.780453 2.583168 6.311069 6.940492 6.192710 5.830549 6.584482 7.469470 1.782666 0.000000 2.611570 3.879604 3.102692 2.785918 4.241685 3.298481 2.192932 5.281728 4.565383 5.571783 1.103277 2.834137 4.981651 6.017283 4.456082 4.731376 3.854685 2.777425 3.093855 5.236936 6.260978 5.203301 4.494985 5.996605 6.487230 1.790462 1.799041 0.000000 0.999703 3.876687 1.980092 2.010173 2.732372 3.272548 2.570278 3.456526 3.900777 4.330442 3.159891 2.505814 4.664921 5.054790 2.574431 3.693525 4.124754 3.469224 3.589685 3.066537 4.309069 4.918622 3.575170 5.037666 5.088553 3.909873 3.916943 2.705277 0.000000 6.246096 2.057268 3.750267 5.699748 5.732189 6.945981 4.438959 7.208850 8.204176 8.215919 5.018977 3.276504 1.101461 2.198198 5.113163 5.597306 6.878369 7.247786 4.355517 7.523912 7.473763 9.066401 8.508583 8.205644 9.234135 5.880609 4.447945 5.552567 5.629259 0.000000 5.216883 2.125968 2.441961 5.082329 5.235574 6.496765 4.047872 6.599082 7.637689 7.734690 4.570120 2.584819 1.103955 2.190084 4.474520 5.459583 6.721363 6.729655 4.413771 6.656144 6.961886 8.594878 7.715131 7.968367 8.680507 5.611072 4.179302 4.755454 4.419596 1.811260 0.000000 6.692427 3.446833 4.144617 6.339044 5.841049 7.783224 5.595846 7.028175 8.704988 8.345441 6.581681 4.211843 2.167998 1.105836 4.895199 5.845535 7.860361 8.314908 5.655208 7.219953 6.987180 9.702914 8.902400 8.431524 9.200484 7.524039 6.330761 6.911581 5.929496 2.538484 2.554337 0.000000 5.103115 2.801758 2.869763 4.803344 4.192111 6.285469 4.372201 5.298029 7.066499 6.667405 5.553797 3.061139 2.181436 1.102738 3.177531 4.363902 6.477623 6.891194 4.577562 5.438248 5.296604 8.100975 7.215075 6.854072 7.484724 6.478102 5.585892 5.799275 4.376569 3.110796 2.512973 1.788282 0.000000 6.103520 2.724534 4.012184 5.397925 4.731701 6.693375 4.693349 5.972711 7.614513 7.152917 5.898343 3.628566 2.183983 1.103578 3.961579 4.465345 6.584176 7.349207 4.475438 6.408203 5.882520 8.539294 7.999932 7.059847 8.052503 6.679455 5.770557 6.440270 5.552861 2.552489 3.107449 1.789617 1.796341 0.000000 C11H20O3 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 0 180.11589999999995 AuxInfo=1/0/N:14,11,13,10,8,9,5,6,7,12,4,3,1,2/E:(5,6)(7,8)/CRV:10.3,12.1/rA:34OOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s2;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2085230 0.3964771 0.3431669 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= 7750 NPrTT= 38580 LenC2= 7244 LenP2D= 24164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.64D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -655.630950622743 -655.759760610215 -0.128809987472 -655.861018655877 -0.101258045661 -654.966739011048 0.894279644829 -655.919404396229 -0.952665385181 -656.005229977961 -0.085825581732 -656.012152939785 -0.006922961824 -656.012923845875 -0.000770906090 -656.012974516657 -0.000050670782 -656.012979136015 -0.000004619358 -656.013085172991 -0.000106036976 -656.013085237842 -0.000000064852 -656.013085281957 -0.000000044115 -656.013085408036 -0.000000126079 -656.013085415305 -0.000000007269 -656.013085415643 -0.000000000339 -656.013085415678 -0.000000000035 -656.013085415668 0.000000000010 -656.013085416 18 6.527168693525e+02 -3.515393435120e+03 1.214497346506e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664853. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.88D-15 1.00D-09 XBig12= 1.29D+02 4.79D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.88D-15 1.00D-09 XBig12= 3.56D+01 1.18D+00. 102 vectors produced by pass 2 Test12= 6.88D-15 1.00D-09 XBig12= 9.46D-02 2.48D-02. 102 vectors produced by pass 3 Test12= 6.88D-15 1.00D-09 XBig12= 2.14D-05 3.65D-04. 48 vectors produced by pass 4 Test12= 6.88D-15 1.00D-09 XBig12= 1.10D-09 5.16D-06. 3 vectors produced by pass 5 Test12= 6.88D-15 1.00D-09 XBig12= 1.01D-13 4.38D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 459 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.878 -3.902 120.283 -1.724 -1.450 106.874 207.370 -8.949 177.696 -8.727 -3.723 216.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1814.400S 2018-04-20T19:14:15.000+02:00 -18.81454 -18.77088 -18.73377 -10.03575 -9.96329 -9.95254 -9.92103 -9.90040 -9.89057 -9.88587 -9.88371 -9.87992 -9.87956 -9.87757 -1.01593 -0.93847 -0.90616 -0.74674 -0.72375 -0.69891 -0.66225 -0.64631 -0.61056 -0.57398 -0.54190 -0.52530 -0.49833 -0.48549 -0.45400 -0.43784 -0.42038 -0.41730 -0.40959 -0.40119 -0.38966 -0.38001 -0.37067 -0.36432 -0.35374 -0.34179 -0.33915 -0.32731 -0.32305 -0.31958 -0.31766 -0.31114 -0.29798 -0.29117 -0.27644 -0.26619 -0.26205 -0.25710 -0.25384 -0.22787 -0.20162 -0.05562 0.04431 0.06872 0.08217 0.09189 0.10338 0.10483 0.10883 0.12172 0.12305 0.12889 0.13157 0.13755 0.14622 0.15189 0.15701 0.16010 0.16310 0.17130 0.17857 0.18126 0.18524 0.19274 0.19350 0.19602 0.20507 0.21069 0.21948 0.22098 0.22472 0.22834 0.23353 0.24954 0.25128 0.26084 0.26960 0.27797 0.28297 0.29705 0.30017 0.31506 0.31879 0.33471 0.33792 0.35362 0.35945 0.36807 0.37620 0.39210 0.40062 0.40904 0.41898 0.43364 0.44964 0.45521 0.45942 0.47861 0.48722 0.49761 0.50713 0.53550 0.54097 0.54819 0.56599 0.59188 0.62325 0.67544 0.71047 0.74002 0.75572 0.76595 0.79640 0.81441 0.83316 0.84850 0.86424 0.87035 0.90082 0.90501 0.94444 0.95111 0.98324 0.99092 1.00563 1.01682 1.05140 1.06479 1.06898 1.07745 1.08526 1.08859 1.10790 1.10991 1.12374 1.13470 1.14214 1.16468 1.17320 1.18792 1.22337 1.24284 1.27070 1.29144 1.30222 1.33268 1.41191 1.46436 1.48532 1.70458 1.74530 1.79643 22.40099 22.48253 22.51951 22.59428 22.60602 22.61993 22.63556 22.67242 22.68565 22.68789 22.70937 41.50620 41.55568 41.59310 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 O O O 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 H H -0.487484 -0.254141 -0.279994 0.350993 -0.490587 -0.489435 -0.231875 -0.387886 -0.407878 -0.389789 -0.734161 0.232523 -0.263151 -0.662215 0.216787 0.192005 0.192300 0.226856 0.242468 0.215269 0.188332 0.188528 0.228930 0.182129 0.203471 0.234871 0.220956 0.248247 0.354572 0.225854 0.236881 0.219609 0.248361 0.228656 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 O O O C C C C C C C C C C C -0.132912 -0.254141 -0.279994 0.350993 -0.081795 -0.070280 0.010593 0.015716 0.009579 -0.004190 -0.030088 0.232523 0.199584 0.034411 0.00000 9.10639216e-01 -2.53817792e-01 -9.23631726e-01 1.50877813e+02 -3.90160839e+00 1.20283343e+02 -1.72369596e+00 -1.45037951e+00 1.06873820e+02 -0.0008 -0.0005 -0.0004 6.2826 9.4201 13.9545 26.3816 48.8682 87.8618 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2877 48.7455 87.8539 93.3720 114.0914 145.2692 186.4272 198.3221 210.3313 236.4442 257.6692 262.2449 303.6957 306.8224 333.2907 349.8945 401.8362 415.7477 442.1749 481.7357 493.7160 580.9043 626.7708 674.4640 703.6102 730.9610 775.0534 782.1407 819.5249 832.2598 839.5993 864.3419 912.2999 922.6893 929.9866 933.3874 1001.2737 1009.1311 1039.4578 1048.2288 1062.9156 1084.2551 1092.6282 1096.3615 1100.7593 1125.9446 1143.6636 1157.8096 1163.5575 1197.3628 1250.5691 1261.8401 1269.9042 1277.5983 1293.7246 1309.1620 1324.1393 1338.0929 1343.3271 1345.8845 1353.8381 1356.7003 1380.8913 1392.7238 1398.4638 1446.8892 1455.9273 1456.6527 1456.9819 1464.0975 1467.5913 1472.9223 1476.3639 1483.7289 1484.8941 1598.2341 2957.5281 2959.0947 2971.7912 2985.8668 2988.8269 2994.1393 2994.9262 3019.8615 3026.9835 3030.1651 3033.0497 3045.3755 3049.5670 3059.4240 3089.2913 3090.4163 3095.6968 3106.0518 3122.0918 3408.4611 3.8833 2.7154 3.0854 4.8906 2.8882 3.4955 1.8719 1.3692 2.2700 1.5661 2.0096 3.3354 2.3346 4.2232 3.6095 2.7507 2.1936 2.7795 3.4183 3.0458 1.9908 1.2655 2.0274 3.3791 4.1617 4.3967 1.5438 1.8235 1.7834 2.7069 1.9323 2.2995 2.6067 1.6344 2.0086 1.9927 2.1610 2.2636 2.2413 1.8769 1.8087 1.7920 1.7518 1.8930 1.7272 2.6125 1.7932 1.7060 2.5274 1.5622 1.3914 1.2636 1.2170 1.1207 1.4616 1.5158 1.3859 1.4124 1.3841 1.4432 1.4667 1.3539 1.2108 1.2314 1.5701 1.0881 1.1032 1.0939 1.0933 1.0437 1.0830 1.0754 1.0744 1.0493 1.0512 6.9580 1.0635 1.0602 1.0632 1.0629 1.0626 1.0361 1.0347 1.0981 1.0953 1.0841 1.0600 1.1002 1.1001 1.1012 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