Gaussian 09 GINC-KIMIK2027 CBGUSER 000231690 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:21,22,16,17,19,20,13,18,11,12,14,15,7,10,5,6,8,9,4,23,2,3,1/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:37OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s5;s6;s7;s8;s9;s11;s12;s10;s14s16;s15s17;s13;s18s21;s2s3s10;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19370.inp" -scrdir="/scratch/" chk=000231690.chk nprocshared=4 mem=7GB #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 000231690 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 8 9 23 37 23 5 6 7 24 8 11 9 12 10 13 14 15 18 23 16 25 17 26 21 27 19 28 20 29 19 30 20 31 22 32 33 34 22 35 36 1.3959 1.3941 1.384 0.9962 1.2095 1.5093 1.5093 1.5214 1.1286 1.4023 1.4024 1.4032 1.4025 1.4047 1.4075 1.4025 1.4031 1.4106 1.478 1.3962 1.0947 1.3964 1.0908 1.3925 1.0923 1.3942 1.0875 1.3936 1.0878 1.402 1.0881 1.402 1.0884 1.3909 1.0933 1.0899 1.09 1.4025 1.0908 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 23 5 5 5 6 6 7 4 4 8 4 4 9 4 4 10 1 1 5 1 1 6 7 7 18 5 5 16 6 6 17 7 7 21 8 8 19 9 9 20 11 11 19 12 12 20 10 10 22 14 14 16 15 15 17 13 13 22 18 18 21 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 37 6 7 24 7 24 24 8 11 11 9 12 12 10 13 13 5 14 14 6 15 15 18 23 23 16 25 25 17 26 26 21 27 27 19 28 28 20 29 29 19 30 30 20 31 31 22 32 32 16 33 33 17 34 34 22 35 35 21 36 36 3 10 10 117.3137 112.1403 112.0367 109.2946 107.3859 109.9264 107.8039 110.353 121.2749 120.934 117.7908 121.1463 121.1691 117.6841 122.6312 118.5995 118.7667 123.4938 113.7368 122.7694 123.6344 113.6024 122.7627 120.1515 124.4205 115.423 120.4851 119.0584 120.4564 120.5748 119.5487 119.8751 120.8558 119.0936 120.0506 118.05 119.9639 121.9859 118.1265 119.887 121.9864 120.4262 119.8097 119.7641 120.4349 119.803 119.7621 120.3797 119.333 120.2868 120.4717 119.6484 119.8796 120.4153 119.7018 119.8827 120.1965 119.9739 119.8294 119.6392 120.2451 120.1155 118.4054 112.267 129.3028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 37 37 6 6 7 7 24 24 5 5 7 7 24 24 5 5 6 6 24 24 4 4 11 11 4 4 8 8 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 1 1 5 5 1 1 6 6 7 7 23 23 7 7 18 18 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 11 11 30 30 12 12 31 31 10 10 32 32 13 13 35 35 1 1 1 1 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 8 8 9 9 23 23 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 23 23 23 23 16 16 16 16 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 5 14 6 15 3 10 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 1 14 1 14 16 25 16 25 1 15 1 15 17 26 17 26 18 23 18 23 21 27 21 27 19 28 19 28 20 29 20 29 22 32 22 32 2 3 2 3 19 30 19 30 20 31 20 31 22 35 22 35 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 34 21 36 21 36 18 36 18 36 -7.6982 172.277 8.0498 -172.1965 -0.1699 178.1871 8.8597 -171.3272 -113.231 66.5821 127.0491 -53.1377 -8.532 171.7272 113.1972 -66.5436 -126.4728 53.7864 -113.4809 67.1131 123.1687 -56.2373 4.3938 -175.0122 -1.1042 178.9227 179.0769 -0.8961 -179.0218 0.9016 0.7977 -179.2789 0.4194 -179.3122 -179.831 0.4374 179.3931 -0.1954 -0.3565 -179.9449 -178.3347 0.8175 1.0704 -179.7774 179.1289 -0.9327 -0.3004 179.638 -179.6532 0.1924 0.3222 -179.8322 -179.9207 0.2089 -0.1646 179.965 -1.1247 178.6372 179.6496 -0.5885 41.974 -139.8938 -138.8377 39.2946 -0.1538 179.7957 179.9239 -0.1266 0.016 -179.9103 179.6031 -0.3232 -0.4327 179.7433 179.6295 -0.1946 0.3596 -179.8694 -179.4827 0.2883 -0.1943 179.9557 179.6732 -0.1768 -0.4443 179.7852 179.6061 -0.1644 0.2689 -179.8814 -179.8048 0.0449 0.3844 -179.744 -179.3753 0.4964 0.3906 -179.4813 -179.7851 0.343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 222 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= 13861 NPrTT= 72156 LenC2= 12480 LenP2D= 40615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.29D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00260 0.00536 0.01385 0.01450 0.01533 0.01694 0.01721 0.01839 0.01918 0.01984 0.02008 0.02021 0.02081 0.02083 0.02083 0.02084 0.02092 0.02097 0.02102 0.02103 0.02109 0.02111 0.02114 0.02114 0.02125 0.02130 0.02134 0.02139 0.02191 0.02274 0.05251 0.06191 0.06398 0.06768 0.14930 0.15810 0.15953 0.15985 0.15997 0.15999 0.16000 0.16000 0.16000 0.16002 0.16010 0.16038 0.16067 0.16180 0.20472 0.21998 0.22000 0.22010 0.22587 0.22703 0.22963 0.24095 0.24454 0.24512 0.24709 0.24844 0.24958 0.25071 0.26395 0.30325 0.30596 0.31421 0.31839 0.34077 0.34452 0.34546 0.34582 0.34721 0.34779 0.34820 0.34863 0.34956 0.35015 0.35060 0.35096 0.35181 0.38680 0.39308 0.41133 0.41246 0.41643 0.41742 0.43091 0.43939 0.44089 0.44849 0.45219 0.45562 0.45820 0.45904 0.45959 0.46032 0.46137 0.46340 0.46735 0.48152 0.48180 0.54446 0.63202 0.89179 RFO step: Lambda=-1.97810931D-08. 1 2 3 0.00138060 0.00000112 0.00000000 0.00000073 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.67863 2.67517 2.66553 1.88269 2.37286 2.89499 2.89205 2.92568 2.07910 2.67382 2.67699 2.67384 2.67638 2.70351 2.68354 2.66687 2.66755 2.69781 2.82335 2.66554 2.07060 2.66516 2.07294 2.65905 2.07023 2.66255 2.06767 2.66234 2.06768 2.67727 2.06935 2.67750 2.06905 2.65264 2.06853 2.06986 2.06977 2.67476 2.07040 2.06895 2.06008 1.88418 1.94087 1.92687 1.88609 1.92462 1.89787 1.88603 2.11914 2.11036 2.05335 2.12218 2.10913 2.05166 2.18280 2.04422 2.05554 2.13871 2.01519 2.12928 2.13725 2.01679 2.12915 2.09006 2.21244 1.98069 2.11739 2.06554 2.10024 2.12049 2.07185 2.09074 2.13109 2.07098 2.08109 2.08206 2.07491 2.12619 2.08264 2.07450 2.12602 2.09052 2.09502 2.09763 2.08840 2.09616 2.09861 2.11678 2.05740 2.10900 2.09357 2.08904 2.10055 2.09390 2.08946 2.09980 2.09219 2.09223 2.09873 2.08031 2.09762 2.10525 2.09008 2.01015 2.18202 -0.19108 2.94773 0.19798 -2.94472 0.02186 3.11919 0.26039 -2.90993 -1.88180 1.23107 2.34214 -0.82818 -0.25414 2.91041 1.88935 -1.22929 -2.32884 0.83571 -2.02299 1.15748 2.10854 -0.99418 0.03630 -3.06642 -0.05138 3.09317 3.11803 -0.02061 -3.09749 0.03841 0.01643 -3.13086 0.03779 -3.10262 -3.12603 0.01674 3.10639 -0.01974 -0.01315 -3.13927 -3.07926 0.06053 0.02323 -3.12016 3.10509 -0.02840 -0.00054 -3.13403 -3.13064 0.00319 0.00819 -3.14116 3.13572 0.00118 -0.00698 -3.14151 -0.02852 3.11598 3.11465 -0.02404 0.38121 -2.80731 -2.76209 0.33258 -0.00009 3.13798 -3.13588 0.00219 -0.00003 -3.13779 3.12593 -0.01183 -0.01775 3.13342 3.11570 -0.01632 0.00891 -3.14072 -3.12469 0.00887 -0.00683 3.14139 3.12748 -0.00747 -0.01288 3.13680 3.13224 -0.00127 0.01026 -3.13801 -3.13517 -0.00025 0.01014 -3.13064 -3.13444 0.00796 0.01282 -3.12960 -3.13838 0.00239 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00002 0.00001 0.00007 -0.00003 -0.00002 -0.00008 0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 -0.00001 -0.00004 -0.00018 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00005 -0.00006 -0.00001 0.00004 -0.00003 -0.00011 0.00005 0.00006 0.00004 -0.00004 0.00000 -0.00003 0.00005 -0.00002 -0.00010 0.00007 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00013 0.00009 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 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-0.00061 -0.00055 0.00056 0.00055 -0.00003 -0.00009 0.00070 0.00057 0.00072 0.00059 0.00070 0.00056 -0.00075 -0.00068 -0.00069 -0.00062 -0.00076 -0.00070 -0.00071 -0.00097 -0.00071 -0.00097 -0.00065 -0.00091 -0.00006 -0.00013 0.00007 0.00001 0.00012 0.00007 -0.00001 -0.00007 0.00015 0.00016 0.00008 0.00010 -0.00015 -0.00016 -0.00009 -0.00010 0.00015 0.00038 0.00042 0.00064 -0.00012 -0.00016 -0.00036 -0.00040 -0.00006 -0.00006 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00016 -0.00004 -0.00036 -0.00023 0.00007 0.00000 0.00028 0.00021 0.00000 -0.00002 0.00006 0.00004 0.00002 0.00003 0.00003 0.00004 0.00004 0.00012 0.00007 0.00015 -0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00001 -0.00006 -0.00004 0.00001 -0.00002 0.00003 0.00000 0.00004 0.00002 0.00004 0.00001 -0.00017 -0.00006 -0.00030 -0.00018 0.00023 0.00012 0.00015 0.00004 0.00005 0.00006 0.00000 0.00000 0.00005 -0.00007 0.00000 -0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00004 -0.00004 0.00000 -0.00001 -0.00003 -0.00018 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00006 -0.00005 -0.00002 0.00012 0.00000 -0.00016 0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00011 0.00012 -0.00001 -0.00016 0.00013 0.00002 -0.00006 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00012 0.00011 -0.00004 -0.00001 0.00004 -0.00001 0.00003 -0.00002 -0.00005 0.00010 -0.00004 -0.00005 0.00006 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00005 -0.00053 -0.00050 0.00045 0.00048 -0.00006 -0.00028 0.00078 0.00064 0.00091 0.00078 0.00081 0.00067 -0.00085 -0.00069 -0.00082 -0.00066 -0.00085 -0.00070 -0.00178 -0.00151 -0.00172 -0.00146 -0.00169 -0.00143 -0.00012 -0.00016 0.00002 -0.00002 0.00015 0.00007 0.00002 -0.00006 0.00028 0.00025 0.00013 0.00010 -0.00023 -0.00024 -0.00008 -0.00008 0.00073 0.00109 0.00047 0.00082 -0.00064 -0.00068 -0.00039 -0.00044 -0.00003 -0.00003 0.00001 0.00001 -0.00007 -0.00005 -0.00005 -0.00002 -0.00020 -0.00007 -0.00051 -0.00037 0.00129 0.00104 0.00162 0.00138 -0.00001 -0.00001 0.00007 0.00007 0.00000 0.00001 0.00001 0.00002 0.00002 0.00007 0.00007 0.00012 0.00000 0.00002 0.00000 0.00002 -0.00004 -0.00001 -0.00006 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00006 0.00003 0.00005 0.00003 -0.00018 -0.00004 -0.00031 -0.00018 0.00027 0.00013 0.00021 0.00008 2.67868 2.67523 2.66553 1.88268 2.37291 2.89491 2.89206 2.92565 2.07909 2.67378 2.67699 2.67385 2.67637 2.70354 2.68350 2.66687 2.66755 2.69779 2.82317 2.66554 2.07060 2.66516 2.07294 2.65907 2.07022 2.66256 2.06766 2.66235 2.06767 2.67727 2.06935 2.67749 2.06905 2.65265 2.06854 2.06986 2.06977 2.67473 2.07040 2.06894 2.06002 1.88413 1.94084 1.92699 1.88609 1.92445 1.89791 1.88606 2.11911 2.11036 2.05337 2.12206 2.10925 2.05165 2.18264 2.04435 2.05556 2.13865 2.01523 2.12930 2.13724 2.01677 2.12917 2.09007 2.21232 1.98079 2.11735 2.06553 2.10029 2.12048 2.07188 2.09072 2.13103 2.07108 2.08105 2.08201 2.07497 2.12618 2.08261 2.07453 2.12602 2.09053 2.09502 2.09762 2.08842 2.09614 2.09862 2.11674 2.05740 2.10904 2.09359 2.08902 2.10054 2.09390 2.08946 2.09981 2.09223 2.09221 2.09871 2.08032 2.09762 2.10524 2.09003 2.01014 2.18206 -0.19162 2.94724 0.19844 -2.94424 0.02180 3.11890 0.26116 -2.90929 -1.88089 1.23184 2.34295 -0.82751 -0.25499 2.90972 1.88853 -1.22995 -2.32970 0.83501 -2.02476 1.15597 2.10682 -0.99564 0.03461 -3.06785 -0.05150 3.09301 3.11805 -0.02063 -3.09734 0.03848 0.01645 -3.13091 0.03807 -3.10237 -3.12590 0.01684 3.10616 -0.01997 -0.01323 -3.13936 -3.07853 0.06162 0.02370 -3.11934 3.10446 -0.02908 -0.00093 -3.13447 -3.13067 0.00316 0.00820 -3.14115 3.13565 0.00114 -0.00702 -3.14153 -0.02872 3.11591 3.11414 -0.02442 0.38249 -2.80627 -2.76047 0.33395 -0.00010 3.13797 -3.13581 0.00226 -0.00003 -3.13778 3.12594 -0.01182 -0.01773 3.13349 3.11577 -0.01620 0.00891 -3.14069 -3.12469 0.00890 -0.00687 3.14138 3.12742 -0.00751 -0.01288 3.13678 3.13224 -0.00128 0.01032 -3.13797 -3.13512 -0.00022 0.00996 -3.13068 -3.13476 0.00779 0.01308 -3.12946 -3.13817 0.00246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.008286 0.001381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.680765e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 8 9 23 37 23 5 6 7 24 8 11 9 12 10 13 14 15 18 23 16 25 17 26 21 27 19 28 20 29 19 30 20 31 22 32 33 34 22 35 36 1.4175 1.4156 1.4105 0.9963 1.2557 1.532 1.5304 1.5482 1.1002 1.4149 1.4166 1.4149 1.4163 1.4306 1.4201 1.4112 1.4116 1.4276 1.4941 1.4105 1.0957 1.4103 1.097 1.4071 1.0955 1.409 1.0942 1.4088 1.0942 1.4168 1.0951 1.4169 1.0949 1.4037 1.0946 1.0953 1.0953 1.4154 1.0956 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 23 5 5 5 6 6 7 4 4 8 4 4 9 4 4 10 1 1 5 1 1 6 7 7 18 5 5 16 6 6 17 7 7 21 8 8 19 9 9 20 11 11 19 12 12 20 10 10 22 14 14 16 15 15 17 13 13 22 18 18 21 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 37 6 7 24 7 24 24 8 11 11 9 12 12 10 13 13 5 14 14 6 15 15 18 23 23 16 25 25 17 26 26 21 27 27 19 28 28 20 29 29 19 30 30 20 31 31 22 32 32 16 33 33 17 34 34 22 35 35 21 36 36 3 10 10 118.034 107.9556 111.2036 110.4015 108.0653 110.2723 108.7399 108.0618 121.4175 120.915 117.648 121.5919 120.8444 117.5513 125.0652 117.1252 117.774 122.5391 115.4621 121.9986 122.4552 115.5537 121.991 119.7514 126.7635 113.4851 121.3173 118.3467 120.3352 121.4952 118.7082 119.7908 122.1022 118.6583 119.2379 119.2931 118.8835 121.8219 119.3266 118.86 121.8121 119.7782 120.0359 120.1856 119.6565 120.1014 120.2418 121.2825 117.8805 120.8368 119.9526 119.6932 120.3525 119.9715 119.7175 120.3099 119.8737 119.8759 120.2481 119.1931 120.1847 120.6222 119.7526 115.1733 125.0203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 37 37 6 6 7 7 24 24 5 5 7 7 24 24 5 5 6 6 24 24 4 4 11 11 4 4 8 8 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 1 1 5 5 1 1 6 6 7 7 23 23 7 7 18 18 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 11 11 30 30 12 12 31 31 10 10 32 32 13 13 35 1 1 1 1 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 8 8 9 9 23 23 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 23 23 23 23 16 16 16 16 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 5 14 6 15 3 10 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 1 14 1 14 16 25 16 25 1 15 1 15 17 26 17 26 18 23 18 23 21 27 21 27 19 28 19 28 20 29 20 29 22 32 22 32 2 3 2 3 19 30 19 30 20 31 20 31 22 35 22 35 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 34 21 36 21 36 18 36 18 -10.9482 168.8927 11.3437 -168.7199 1.2523 178.7163 14.919 -166.7267 -107.8193 70.535 134.1945 -47.4513 -14.5611 166.7542 108.2516 -70.4331 -133.4329 47.8824 -115.9086 66.3186 120.8104 -56.9625 2.0798 -175.6931 -2.944 177.2253 178.6499 -1.1808 -177.4731 2.2007 0.9414 -179.3848 2.1654 -177.767 -179.1083 0.9593 177.983 -1.1308 -0.7533 -179.8671 -176.4288 3.4681 1.3309 -178.7722 177.9087 -1.6271 -0.0312 -179.567 -179.3726 0.1828 0.4693 -179.9753 179.6634 0.0678 -0.3999 -179.9954 -1.634 178.5324 178.456 -1.3775 21.8415 -160.847 -158.2561 19.0553 -0.0051 179.7931 -179.6725 0.1257 -0.0018 -179.7824 179.1026 -0.678 -1.0168 179.5316 178.5164 -0.9352 0.5103 -179.9498 -179.0316 0.5084 -0.3916 179.9887 179.1916 -0.4282 -0.7378 179.7253 179.4643 -0.0725 0.588 -179.7945 -179.6318 -0.0143 0.581 -179.3722 -179.5904 0.4564 0.7343 -179.3127 -179.8162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.80071 0.76376 0.91542 0.14443 0.12219 0.16173 0.49983 0.21919 0.51217 0.20110 0.51841 0.23808 0.51657 0.23078 0.51475 0.22105 0.51447 0.22028 0.51952 0.25223 0.51903 0.25004 0.51417 0.22164 0.51883 0.24927 0.51846 0.24823 0.51758 0.24680 0.51784 0.24248 0.46834 0.14567 -0.1046 -0.6548 0.6250 0.9112 -132.2993 -122.9388 -123.8906 5.2156 -2.3204 4.3880 -5.9231 3.4374 2.4856 5.2156 -2.3204 4.3880 51.3077 9.0818 -23.2406 36.5439 -15.4588 43.6186 -20.4615 -9.2469 -19.7061 -16.1636 -4027.2000 -2796.1135 -1056.2343 61.7813 -186.2940 -16.0481 -59.3112 -48.2193 3.7346 -1128.4645 -886.3793 -784.2093 39.8273 49.2005 31.0200 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 0 288.2121999999998 AuxInfo=1/0/N:21,22,16,17,19,20,13,18,11,12,14,15,7,10,5,6,8,9,4,23,2,3,1/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:37OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s5;s6;s7;s8;s9;s11;s12;s10;s14s16;s15s17;s13;s18s21;s2s3s10;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.794629 0.000000 7.388287 2.307419 0.000000 2.978726 2.906702 4.432041 0.000000 2.483701 3.651981 5.471732 1.531961 0.000000 2.481111 4.128988 5.417950 1.530409 2.526857 0.000000 3.927010 2.988523 3.745395 1.548202 2.529313 2.526060 0.000000 1.417470 5.043382 6.819944 2.570745 1.414924 2.851984 3.539456 0.000000 1.415640 5.385415 6.780198 2.571573 2.853954 1.414937 3.541674 2.428883 0.000000 5.333024 2.452470 2.441730 2.643598 3.651885 3.683259 1.430635 4.843112 4.869556 0.000000 3.746500 3.487517 5.419074 2.565848 1.416599 3.847447 3.200677 2.422598 4.262887 3.924904 0.000000 3.743051 4.426558 5.308814 2.563314 3.846962 1.416281 3.194619 4.260932 2.421099 3.982258 5.063477 0.000000 3.804879 4.383431 4.872062 2.533443 3.106857 3.018378 1.420071 3.651315 3.586180 2.440638 3.892707 3.749810 0.000000 2.391827 6.028600 7.891413 3.877707 2.471807 4.257191 4.725551 1.411246 3.680088 5.952037 2.820807 5.659624 4.719798 0.000000 2.391791 6.580797 7.822714 3.878164 4.259180 2.472046 4.729154 3.681387 1.411609 5.993985 5.661244 2.818560 4.622780 4.757624 0.000000 4.222038 4.784527 6.702415 3.868984 2.464468 4.981233 4.471652 2.806836 5.088417 5.221946 1.410544 6.287954 4.908914 2.446558 6.423920 0.000000 4.221571 5.809654 6.571433 3.867978 4.982487 2.466162 4.469538 5.089264 2.808077 5.288184 6.288861 1.410343 4.750618 6.424803 2.446799 7.416794 0.000000 6.326915 3.679744 2.823954 3.930539 4.831997 4.811399 2.472215 5.903097 5.891766 1.427620 5.042485 5.001891 2.801007 6.935535 6.917106 6.210749 6.167220 0.000000 3.692827 5.918833 7.837182 4.381796 2.850548 5.144622 5.101856 2.433627 4.853271 6.105999 2.445770 6.537232 5.255470 1.408962 6.043644 1.416750 7.474189 7.063893 0.000000 3.692397 6.756784 7.729454 4.381362 5.145910 2.851412 5.103737 4.854152 2.434259 6.165132 6.537961 2.444195 5.117366 6.043842 1.408850 7.473122 1.416873 7.031901 7.260312 0.000000 5.103500 5.162605 5.076305 3.854925 4.423158 4.329233 2.473936 4.962494 4.889480 2.835469 4.999383 4.830983 1.407108 5.897623 5.779121 5.928502 5.728788 2.431469 6.323495 6.148471 0.000000 6.244436 4.882254 4.223227 4.411296 5.151853 5.084509 2.866970 5.962662 5.913166 2.467728 5.501193 5.373249 2.442831 6.921434 6.839216 6.523748 6.372750 1.403718 7.165175 7.038167 1.415424 0.000000 6.170306 1.410535 1.255661 3.215931 4.217430 4.323435 2.614858 5.565580 5.644929 1.494052 4.229560 4.437987 3.864969 6.641049 6.769782 5.554272 5.787550 2.443417 6.632569 6.826494 4.320995 3.765149 0.000000 3.838353 2.081571 3.885397 1.100212 2.145391 2.152793 2.159541 3.335966 3.340059 2.714401 2.759846 2.770736 3.429766 4.541748 4.545972 4.126863 4.136019 4.130930 4.854184 4.860371 4.627078 4.912026 2.728616 0.000000 4.638229 2.650518 4.562981 2.746652 2.163637 4.211230 3.129200 3.412314 4.918753 3.445204 1.095715 5.230033 4.077597 3.916494 6.317416 2.179774 6.561630 4.567027 3.442107 7.024185 5.042816 5.258053 3.456940 2.608973 0.000000 4.639959 3.830170 4.428434 2.750540 4.218405 2.168339 3.120321 4.923728 3.414846 3.507977 5.238747 1.096954 3.931520 6.323607 3.915481 6.570397 2.174779 4.512886 7.032491 3.438442 4.861800 5.110131 3.715330 2.632151 5.173729 0.000000 2.966073 5.078884 5.848772 2.684075 2.943537 2.809182 2.170011 3.046590 2.930085 3.432665 3.944062 3.741943 1.095517 4.072525 3.904195 4.785622 4.549972 3.896377 4.833970 4.612317 2.164710 3.431283 4.771194 3.744716 4.404145 4.214614 0.000000 2.569377 7.060358 8.894275 4.733591 3.448261 4.838406 5.578843 2.163456 3.969497 6.877244 3.914489 6.197463 5.399457 1.094166 4.786161 3.450643 6.764593 7.810725 2.192744 6.159657 6.534688 7.672719 7.639856 5.454622 5.010063 6.981466 4.593452 0.000000 2.570238 7.518301 8.836881 4.734581 4.840810 3.448328 5.584097 3.971491 2.163528 6.914242 6.199497 3.912252 5.322278 4.786405 1.094169 6.763681 3.450794 7.798158 6.159412 2.192543 6.437052 7.605892 7.748448 5.457564 6.976373 5.009143 4.455475 4.563482 0.000000 5.316923 5.110259 6.964824 4.740761 3.452645 5.963475 5.211411 3.901872 6.160326 5.744051 2.176023 7.218636 5.706564 3.439557 7.505771 1.095054 8.401937 6.653674 2.183217 8.525573 6.597374 7.039484 5.917743 4.854196 2.512067 7.400742 5.700234 4.361579 7.855618 0.000000 5.316335 6.309132 6.803834 4.738863 5.964064 3.453996 5.207208 6.160920 3.902957 5.817865 7.218748 2.176413 5.532593 7.506727 3.439954 8.401648 1.094896 6.599697 8.526661 2.183799 6.367989 6.859730 6.191751 4.863576 7.390622 2.504502 5.449281 7.856843 4.361982 9.355949 0.000000 7.358747 3.922827 2.435347 4.805226 5.730288 5.719896 3.449799 6.884941 6.880981 2.167446 5.795694 5.774128 3.895291 7.897326 7.890696 6.957331 6.934838 1.094620 7.924140 7.909907 3.432615 2.178040 2.566832 4.816204 5.162343 5.129594 4.990632 8.811237 8.808429 7.282159 7.252347 0.000000 4.561978 6.907544 8.823634 5.476984 3.945861 6.204712 6.155004 3.426760 5.812236 7.127584 3.440881 7.601711 6.230543 2.171140 6.920284 2.185229 8.491149 8.025455 1.095325 8.191050 7.219392 8.072176 7.641593 5.931428 4.351888 8.120579 5.771297 2.528578 6.914200 2.520835 9.554237 8.866493 0.000000 4.562032 7.809106 8.703996 5.476554 6.206005 3.946680 6.157816 5.813483 3.427427 7.191649 7.602228 3.439377 6.086903 6.920808 2.171259 8.489846 2.184843 7.991547 8.191106 1.095275 7.030114 7.933235 7.852169 5.937115 8.111790 4.346903 5.541874 6.915001 2.528680 9.552715 2.521078 8.851723 9.075931 0.000000 5.411592 6.236905 6.145556 4.704791 5.114818 4.997342 3.459165 5.407259 5.308569 3.930991 5.734130 5.521913 2.171673 6.217253 6.051329 6.506491 6.241565 3.427839 6.718955 6.477213 1.095607 2.183151 5.416068 5.574365 5.905460 5.683645 2.488002 6.710118 6.568543 7.192444 6.886868 4.346046 7.530741 7.263893 0.000000 7.236044 5.817452 4.856904 5.505780 6.211845 6.133997 3.961800 6.979405 6.919508 3.458194 6.500906 6.350143 3.438824 7.877340 7.774840 7.452742 7.267470 2.171295 8.086149 7.927362 2.186510 1.094841 4.614223 5.990731 6.229729 6.056497 4.339372 8.593944 8.508569 7.904101 7.680116 2.515309 8.942437 8.765140 2.525021 0.000000 6.667666 0.996275 2.345227 3.827127 4.529375 4.952096 3.964779 5.906469 6.223256 3.290342 4.246847 5.105012 5.359173 6.840055 7.367495 5.451141 6.436231 4.376279 6.645309 7.456521 6.077041 5.670089 1.961789 2.891036 3.335258 4.403982 6.069491 7.877597 8.320667 5.648014 6.831181 4.408670 7.589541 8.478525 7.162125 6.536762 0.000000 0.3189150 0.2423565 0.1828615 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= 252 253 253 253 253 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 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= 13861 NPrTT= 72156 LenC2= 12419 LenP2D= 40268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.74D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 253 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -994.555443254320 -994.575287589571 -0.019844335251 -994.789290495493 -0.214002905921 -994.113477243806 0.675813251687 -994.856610861630 -0.743133617824 -994.911746477286 -0.055135615657 -994.915631655187 -0.003885177901 -994.915877168388 -0.000245513200 -994.915917445938 -0.000040277550 -994.915921434452 -0.000003988514 -994.915956753039 -0.000035318587 -994.915957312843 -0.000000559804 -994.915957042167 0.000000270676 -994.915957460988 -0.000000418821 -994.915957473368 -0.000000012380 -994.915957473765 -0.000000000397 -994.915957473941 -0.000000000176 -994.915957473902 0.000000000039 -994.915957474 18 9.910896125773e+02 -5.982075267120e+03 2.164500955073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.11542401e-02 -2.57600204e-01 2.45908114e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003389240 -0.000283462 0.002538982 0.018628001 -0.022142191 -0.010003518 -0.057260160 0.036141015 -0.020878293 -0.004030475 0.003140874 -0.018396886 0.003991724 0.001844310 -0.002376887 0.004024633 -0.003322101 -0.000281892 0.003669714 -0.001949722 -0.005281205 0.007485831 -0.005890771 0.003680754 0.008015019 0.006164323 0.003714258 -0.009282933 0.001866309 0.000101934 -0.008097320 -0.003005038 -0.003089197 -0.003523529 0.000998581 -0.002133011 0.007426988 0.000055873 -0.000066403 -0.000916100 -0.000928181 0.000137078 -0.000562629 0.000869408 0.000063335 -0.004753430 -0.008983377 -0.002801353 -0.005420724 0.010386297 -0.003088240 -0.010154145 0.001835012 -0.004434685 0.006788257 -0.010507136 0.002283462 0.007358931 0.009795831 0.002333590 0.001559939 0.000416008 0.011107349 -0.007153600 0.000277406 0.007764528 0.036344863 -0.021273953 0.014115117 0.002326355 0.000026348 0.016385481 0.000969397 0.000796479 0.000580710 -0.003778605 -0.000226962 -0.001263741 0.001823925 0.000690881 0.000686627 0.003504957 0.001543415 0.001429186 0.003191811 -0.001740275 0.001332469 -0.002040330 -0.004392154 -0.001148554 -0.001656943 0.004268956 -0.001044475 -0.000906470 0.000137900 -0.001222196 0.002086789 -0.003460201 0.000554240 0.002069743 0.003214110 0.000512902 0.000738207 0.000233731 0.003214787 -0.003323450 -0.000069294 0.002496232 -0.002533479 0.003471752 0.002477517 0.057260160 0.009624044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.929260775420 -994.929277920238 -0.000017144818 -994.929277692121 0.000000228117 -994.929278027294 -0.000000335172 -994.929278068896 -0.000000041602 -994.929278077614 -0.000000008718 -994.929278077837 -0.000000000223 -994.929278077887 -0.000000000050 -994.929278077905 -0.000000000018 -994.929278078 9 9.899939851363e+02 -5.927551590300e+03 2.137904509247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821503 -18.809369 -18.772443 -10.047528 -9.969856 -9.968524 -9.939973 -9.939537 -9.926878 -9.923219 -9.923036 -9.921789 -9.921669 -9.919205 -9.916159 -9.912424 -9.911067 -9.910563 -9.910031 -9.908383 -9.907568 -9.906566 -9.905237 -1.025159 -0.992804 -0.942177 -0.804037 -0.787609 -0.781744 -0.737339 -0.709247 -0.696814 -0.685636 -0.680865 -0.663368 -0.623085 -0.606782 -0.578587 -0.572570 -0.547347 -0.541905 -0.541707 -0.507389 -0.497350 -0.483351 -0.459003 -0.439052 -0.433663 -0.432009 -0.419938 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0.450879 0.475427 0.480571 0.488734 0.495530 0.498954 0.509302 0.520996 0.532234 0.538523 0.540809 0.548608 0.575521 0.579395 0.589399 0.603564 0.606364 0.611396 0.613568 0.618116 0.629973 0.635349 0.645752 0.651616 0.665237 0.689828 0.696482 0.705129 0.711225 0.723859 0.738009 0.744800 0.765427 0.790460 0.803585 0.818871 0.840395 0.843200 0.859042 0.866183 0.887175 0.914505 0.921200 0.928284 0.942238 0.953187 0.955456 0.957432 0.974213 0.987916 0.999791 1.014568 1.027892 1.039058 1.055222 1.088981 1.101058 1.129314 1.134483 1.148461 1.155342 1.167749 1.198269 1.208564 1.224109 1.237381 1.254348 1.282911 1.310640 1.347161 1.363162 1.458197 1.481187 1.494279 1.520899 1.586206 1.729717 1.817511 22.250500 22.364512 22.393886 22.485064 22.534847 22.550837 22.569021 22.572513 22.583426 22.584808 22.647581 22.665740 22.671018 22.676192 22.681877 22.708706 22.761396 22.773561 22.783775 22.804493 41.453700 41.539363 41.569230 29.116037 29.115115 29.117021 15.956291 15.954634 15.954669 15.954182 15.954477 15.954919 15.953624 15.955322 15.953879 15.954174 15.955491 15.953549 15.955932 15.954379 15.955935 15.954213 15.954192 15.955799 15.954311 15.955772 2.502302 2.534362 2.849552 1.494815 1.536630 1.551968 1.496792 1.649537 1.701940 1.652612 1.655667 1.720667 1.691809 1.679769 1.699241 1.423429 1.527508 1.553444 1.625380 1.542209 1.382513 1.350360 1.219538 1.550841 1.472090 1.428536 1.343053 1.907600 1.408237 1.439682 1.471426 1.443813 1.308617 1.361576 1.383333 1.439297 1.725628 1.737000 1.119898 1.496916 1.597011 1.037077 1.497014 1.399426 1.678130 1.491855 1.278302 2.274338 1.915482 1.787725 1.191235 1.938965 1.221331 1.226836 1.234941 1.703825 1.845690 1.419129 1.373956 1.535584 1.452822 1.715048 1.884187 1.584227 2.209875 1.623408 1.648073 1.583897 1.524567 1.666232 1.445626 1.204805 1.550696 1.159388 1.296747 1.287184 1.363569 1.252476 1.526893 1.406930 1.242357 1.966040 2.153134 1.779513 1.485868 1.726072 1.732870 1.398511 1.195158 1.243215 1.053199 1.117354 1.302951 1.271642 1.520201 1.438158 1.295913 1.491168 1.423732 1.661370 1.614583 1.213579 1.921726 1.486100 1.688001 1.529403 1.606768 1.688394 1.450563 1.559979 1.791158 1.715120 1.804390 1.743419 1.714436 1.628091 1.761192 1.737689 1.628365 1.944762 2.148722 1.768643 1.817267 1.683007 1.649382 1.694093 1.835430 1.830357 1.869058 1.814274 2.002879 2.204958 2.274241 1.822891 2.112510 2.306948 2.136182 1.954528 2.271329 2.123750 1.960324 2.259850 2.016158 1.805814 2.330247 1.881921 2.084707 1.904922 1.861546 2.191140 2.427733 2.262322 3.087118 3.098758 2.916665 2.317630 2.208645 2.217037 2.481735 2.773723 3.075825 2.633648 2.463541 2.324548 2.318579 2.349214 2.612525 2.536611 2.221888 2.572061 2.685292 2.497025 2.685084 2.600016 2.673063 2.807480 2.750027 2.958908 2.907092 2.841493 2.914030 2.867012 2.924417 2.906764 2.947406 2.963246 2.888454 2.926755 2.981351 2.969521 2.872630 2.934252 2.752203 2.704018 2.658321 2.798444 2.652013 2.837284 2.805780 2.770837 2.984391 2.930035 2.922764 2.886074 2.915569 2.956661 2.938058 3.064904 3.174861 4.888892 5.199931 5.490411 57.410441 57.404899 57.407383 57.403283 57.407794 57.408352 57.403126 57.406803 57.404143 57.403235 57.406675 57.393116 57.396826 57.397334 57.402134 57.398994 57.388508 57.387918 57.386215 57.391186 105.853224 105.840909 105.840274 9.899939851363D+02 PT5411.800S 2017-12-21T04:45:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.262826 -0.450992 -0.199011 -0.462495 0.334909 0.368513 0.466081 0.068180 0.070194 0.082990 -0.375175 -0.392994 -0.360647 -0.375316 -0.374561 -0.264196 -0.258982 -0.364294 -0.224214 -0.224685 -0.233713 -0.246560 0.036598 0.280981 0.286726 0.243506 0.252641 0.264202 0.265259 0.228243 0.230936 0.264194 0.231904 0.233315 0.235621 0.239681 0.385988 0.00000 -9.96852 -9.93997 -9.93954 -9.92688 -9.92322 -9.92304 -9.92179 -9.92167 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22.77356 22.78377 22.80449 41.45370 41.53936 41.56923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82150 -18.80937 -18.77244 -10.04753 -9.96986 -9.96852 -9.93997 -9.93954 -9.92688 -9.92322 -9.92304 -9.92179 -9.92167 -9.91920 -9.91616 -9.91242 -9.91107 -9.91056 -9.91003 -9.90838 -9.90757 -9.90657 -9.90524 -1.02516 -0.99280 -0.94218 -0.80404 -0.78761 -0.78174 -0.73734 -0.70925 -0.69681 -0.68564 -0.68087 -0.66337 -0.62309 -0.60678 -0.57859 -0.57257 -0.54735 -0.54190 -0.54171 -0.50739 -0.49735 -0.48335 -0.45900 -0.43905 -0.43366 -0.43201 -0.41994 -0.41776 -0.41273 -0.40355 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0.51515 0.25107 0.51489 0.24739 0.46974 0.14338 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.282296 -0.454629 -0.244809 -0.499930 0.354330 0.364390 0.486535 0.085135 0.094362 0.026690 -0.384187 -0.386422 -0.357056 -0.363121 -0.364459 -0.250908 -0.255634 -0.334836 -0.225389 -0.223578 -0.233340 -0.244728 0.073857 0.311346 0.260116 0.235551 0.248926 0.257071 0.257728 0.226448 0.228501 0.274166 0.230564 0.231227 0.233775 0.237721 0.386881 0.00000 1.32944451e-01 -1.07884765e-01 2.06637336e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3379 -0.2742 0.5252 0.6821 -136.7353 -121.3646 -122.4649 3.0777 -1.3319 2.6233 -9.8804 5.4903 4.3900 3.0777 -1.3319 2.6233 82.1441 9.7353 -30.6397 41.0595 -6.9447 46.3774 -27.2292 -1.5986 -23.3073 -11.3453 -4398.3708 -2815.4229 -1088.3157 52.0204 -232.7914 2.3000 -55.7774 -40.9199 -6.2233 -1154.8770 -896.6271 -800.4837 25.6017 48.4112 20.5240 0 -994.9292781 3.228E-9 9.922E-6 -7.3458062,4.0819194,3.2638868,2.2881768,-0.9902012,1.950349 C01 [X(C20H14O3)] 0.1329445 -0.1078848 0.2066373 @ -0.000002848 -0.000000595 -0.000007196 -0.000004295 -0.000001463 0.000000586 -0.000005674 0.000002174 0.000013484 0.000008643 -0.000032207 -0.000002164 0.000008053 0.000021228 -0.000006994 -0.000014803 0.000022670 -0.000008477 0.000008105 0.000011982 0.000024587 -0.000006605 -0.000001097 -0.000008630 -0.000008687 0.000001000 -0.000006715 -0.000014088 0.000015769 -0.000043371 -0.000007827 -0.000007303 -0.000009832 -0.000006181 0.000000198 -0.000003039 0.000017729 -0.000007969 -0.000007747 0.000020483 0.000001074 0.000002342 0.000016677 0.000000309 0.000003006 -0.000006000 0.000000395 -0.000005120 -0.000002210 0.000000328 -0.000001349 0.000000301 0.000005155 0.000026098 0.000004516 0.000000909 -0.000005865 -0.000001010 0.000006650 -0.000007164 0.000002268 -0.000001692 0.000006639 0.000000567 -0.000006489 0.000009973 -0.000002713 -0.000017736 0.000020329 -0.000005477 -0.000001919 0.000006828 -0.000003432 0.000000377 0.000002076 -0.000003754 0.000003044 -0.000001488 0.000000909 -0.000011775 0.000006584 0.000001491 -0.000001188 -0.000010897 -0.000000778 0.000002288 -0.000010189 0.000000889 -0.000001839 -0.000002511 -0.000006213 0.000002112 -0.000002555 -0.000000448 -0.000006857 0.000007087 0.000002011 -0.000001830 -0.000007567 -0.000003123 0.000004243 -0.000006644 0.000007981 -0.000001926 0.000006737 0.000008549 0.000004882 0.000012588 -0.000003003 -0.000002899 0.000016569 288.2121999999998 AuxInfo=1/0/N:21,22,16,17,19,20,13,18,11,12,14,15,7,10,5,6,8,9,4,23,2,3,1/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:37OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s5;s6;s7;s8;s9;s11;s12;s10;s14s16;s15s17;s13;s18s21;s2s3s10;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000231690 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:21,22,16,17,19,20,13,18,11,12,14,15,7,10,5,6,8,9,4,23,2,3,1/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:37OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s5;s6;s7;s8;s9;s11;s12;s10;s14s16;s15s17;s13;s18s21;s2s3s10;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20133.inp" -scrdir="/scratch/" chk=000231690-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 000231690 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000051 0.055720 0.011231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.982264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1804.7238269732 258 608 258 79 79 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 0 288.2121999999998 AuxInfo=1/0/N:21,22,16,17,19,20,13,18,11,12,14,15,7,10,5,6,8,9,4,23,2,3,1/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:37OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s5;s6;s7;s8;s9;s11;s12;s10;s14s16;s15s17;s13;s18s21;s2s3s10;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.794629 0.000000 7.388288 2.307419 0.000000 2.978726 2.906702 4.432042 0.000000 2.483701 3.651981 5.471733 1.531961 0.000000 2.481111 4.128987 5.417950 1.530409 2.526857 0.000000 3.927010 2.988524 3.745396 1.548202 2.529314 2.526060 0.000000 1.417470 5.043382 6.819944 2.570746 1.414924 2.851984 3.539456 0.000000 1.415640 5.385415 6.780198 2.571574 2.853955 1.414938 3.541674 2.428883 0.000000 5.333024 2.452469 2.441730 2.643598 3.651886 3.683258 1.430635 4.843112 4.869556 0.000000 3.746499 3.487518 5.419074 2.565848 1.416599 3.847447 3.200677 2.422597 4.262887 3.924904 0.000000 3.743052 4.426558 5.308814 2.563314 3.846963 1.416281 3.194619 4.260932 2.421100 3.982258 5.063477 0.000000 3.804879 4.383431 4.872062 2.533443 3.106858 3.018378 1.420070 3.651316 3.586180 2.440638 3.892707 3.749811 0.000000 2.391827 6.028600 7.891413 3.877707 2.471807 4.257191 4.725551 1.411246 3.680088 5.952037 2.820806 5.659624 4.719798 0.000000 2.391791 6.580797 7.822714 3.878164 4.259181 2.472046 4.729154 3.681388 1.411608 5.993985 5.661243 2.818560 4.622781 4.757624 0.000000 4.222038 4.784527 6.702415 3.868984 2.464467 4.981233 4.471652 2.806836 5.088417 5.221946 1.410544 6.287954 4.908914 2.446557 6.423920 0.000000 4.221571 5.809654 6.571433 3.867977 4.982487 2.466161 4.469537 5.089264 2.808077 5.288183 6.288861 1.410343 4.750618 6.424802 2.446798 7.416794 0.000000 6.326915 3.679744 2.823955 3.930539 4.831998 4.811398 2.472215 5.903096 5.891767 1.427621 5.042485 5.001891 2.801006 6.935534 6.917106 6.210748 6.167220 0.000000 3.692826 5.918833 7.837182 4.381797 2.850547 5.144622 5.101856 2.433626 4.853271 6.105999 2.445770 6.537232 5.255469 1.408961 6.043643 1.416751 7.474188 7.063892 0.000000 3.692397 6.756784 7.729454 4.381362 5.145911 2.851413 5.103737 4.854153 2.434259 6.165132 6.537961 2.444196 5.117367 6.043842 1.408849 7.473122 1.416873 7.031901 7.260312 0.000000 5.103500 5.162604 5.076305 3.854925 4.423158 4.329232 2.473935 4.962494 4.889479 2.835469 4.999382 4.830982 1.407107 5.897622 5.779121 5.928502 5.728788 2.431469 6.323495 6.148471 0.000000 6.244436 4.882254 4.223227 4.411297 5.151853 5.084509 2.866971 5.962662 5.913166 2.467729 5.501193 5.373250 2.442830 6.921433 6.839216 6.523747 6.372750 1.403718 7.165175 7.038168 1.415424 0.000000 6.170306 1.410535 1.255661 3.215931 4.217430 4.323435 2.614859 5.565580 5.644930 1.494051 4.229560 4.437987 3.864969 6.641049 6.769782 5.554271 5.787550 2.443417 6.632569 6.826494 4.320994 3.765149 0.000000 3.838353 2.081571 3.885396 1.100211 2.145391 2.152793 2.159540 3.335966 3.340060 2.714400 2.759846 2.770736 3.429766 4.541748 4.545973 4.126862 4.136019 4.130929 4.854184 4.860372 4.627077 4.912026 2.728616 0.000000 4.638229 2.650518 4.562981 2.746653 2.163637 4.211230 3.129201 3.412315 4.918754 3.445204 1.095716 5.230034 4.077597 3.916494 6.317417 2.179774 6.561630 4.567028 3.442107 7.024186 5.042816 5.258053 3.456940 2.608973 0.000000 4.639959 3.830169 4.428434 2.750539 4.218406 2.168339 3.120321 4.923728 3.414846 3.507976 5.238747 1.096954 3.931520 6.323607 3.915481 6.570396 2.174779 4.512886 7.032491 3.438442 4.861799 5.110131 3.715331 2.632151 5.173729 0.000000 2.966073 5.078884 5.848772 2.684076 2.943537 2.809182 2.170011 3.046590 2.930085 3.432665 3.944061 3.741944 1.095517 4.072524 3.904196 4.785622 4.549972 3.896377 4.833969 4.612318 2.164710 3.431283 4.771194 3.744716 4.404146 4.214615 0.000000 2.569377 7.060357 8.894275 4.733591 3.448260 4.838406 5.578842 2.163456 3.969497 6.877244 3.914488 6.197464 5.399457 1.094165 4.786161 3.450643 6.764592 7.810725 2.192743 6.159657 6.534687 7.672718 7.639855 5.454622 5.010063 6.981465 4.593451 0.000000 2.570238 7.518300 8.836881 4.734580 4.840810 3.448328 5.584096 3.971491 2.163527 6.914241 6.199496 3.912252 5.322278 4.786405 1.094169 6.763681 3.450794 7.798157 6.159411 2.192543 6.437051 7.605892 7.748448 5.457564 6.976373 5.009142 4.455475 4.563481 0.000000 5.316923 5.110259 6.964824 4.740762 3.452645 5.963475 5.211412 3.901872 6.160326 5.744052 2.176023 7.218637 5.706564 3.439557 7.505772 1.095054 8.401937 6.653674 2.183218 8.525573 6.597374 7.039484 5.917743 4.854196 2.512067 7.400742 5.700234 4.361579 7.855618 0.000000 5.316335 6.309132 6.803834 4.738863 5.964064 3.453995 5.207207 6.160920 3.902957 5.817865 7.218748 2.176413 5.532593 7.506727 3.439953 8.401647 1.094896 6.599697 8.526661 2.183799 6.367988 6.859730 6.191751 4.863577 7.390622 2.504502 5.449282 7.856842 4.361982 9.355949 0.000000 7.358748 3.922826 2.435347 4.805226 5.730288 5.719896 3.449799 6.884941 6.880981 2.167446 5.795694 5.774128 3.895290 7.897326 7.890696 6.957331 6.934838 1.094620 7.924140 7.909907 3.432615 2.178041 2.566832 4.816203 5.162342 5.129594 4.990632 8.811236 8.808428 7.282159 7.252347 0.000000 4.561978 6.907544 8.823634 5.476984 3.945861 6.204712 6.155004 3.426759 5.812236 7.127584 3.440881 7.601711 6.230542 2.171140 6.920285 2.185230 8.491149 8.025454 1.095325 8.191051 7.219391 8.072175 7.641592 5.931428 4.351888 8.120579 5.771296 2.528578 6.914200 2.520835 9.554237 8.866492 0.000000 4.562032 7.809105 8.703996 5.476553 6.206006 3.946680 6.157815 5.813483 3.427427 7.191648 7.602228 3.439377 6.086903 6.920808 2.171259 8.489846 2.184843 7.991547 8.191106 1.095275 7.030114 7.933235 7.852169 5.937115 8.111790 4.346902 5.541874 6.915001 2.528680 9.552715 2.521077 8.851723 9.075931 0.000000 5.411592 6.236905 6.145557 4.704792 5.114819 4.997343 3.459165 5.407259 5.308569 3.930991 5.734130 5.521913 2.171673 6.217253 6.051329 6.506491 6.241565 3.427839 6.718954 6.477214 1.095608 2.183150 5.416069 5.574365 5.905460 5.683645 2.488003 6.710118 6.568542 7.192444 6.886869 4.346047 7.530741 7.263893 0.000000 7.236044 5.817452 4.856904 5.505780 6.211846 6.133996 3.961800 6.979405 6.919508 3.458194 6.500905 6.350143 3.438824 7.877340 7.774840 7.452742 7.267470 2.171295 8.086149 7.927362 2.186510 1.094841 4.614222 5.990730 6.229729 6.056497 4.339372 8.593943 8.508569 7.904101 7.680116 2.515309 8.942437 8.765140 2.525021 0.000000 6.667666 0.996275 2.345227 3.827127 4.529375 4.952096 3.964779 5.906469 6.223257 3.290342 4.246848 5.105013 5.359173 6.840055 7.367495 5.451141 6.436231 4.376279 6.645309 7.456521 6.077040 5.670090 1.961789 2.891036 3.335258 4.403982 6.069491 7.877596 8.320667 5.648014 6.831181 4.408670 7.589541 8.478525 7.162125 6.536762 0.000000 C20H14O3 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 0 288.2121999999998 AuxInfo=1/0/N:21,22,16,17,19,20,13,18,11,12,14,15,7,10,5,6,8,9,4,23,2,3,1/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:37OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s5;s6;s7;s8;s9;s11;s12;s10;s14s16;s15s17;s13;s18s21;s2s3s10;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3189150 0.2423565 0.1828615 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= 13861 NPrTT= 72156 LenC2= 12419 LenP2D= 40268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.74D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 253 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -994.583109160064 -994.692271257837 -0.109162097774 -994.755391345328 -0.063120087490 -994.159091492376 0.596299852952 -994.878695723312 -0.719604230936 -994.923001877612 -0.044306154300 -994.928780499945 -0.005778622333 -994.929087469140 -0.000306969195 -994.929138210112 -0.000050740972 -994.929145042803 -0.000006832691 -994.929295479946 -0.000150437143 -994.929295931828 -0.000000451883 -994.929295792772 0.000000139057 -994.929296356442 -0.000000563670 -994.929296385417 -0.000000028975 -994.929296386490 -0.000000001073 -994.929296386700 -0.000000000210 -994.929296386730 -0.000000000030 -994.929296387 18 9.899939642424e+02 -5.927551810851e+03 2.137904723248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862045. 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= 33411 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= 1.41D-14 1.00D-09 XBig12= 5.60D+02 8.38D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.73D+02 2.30D+00. 111 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 9.38D-01 6.81D-02. 111 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 6.57D-04 1.62D-03. 93 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.95D-07 2.94D-05. 17 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.73D-11 4.03D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 5.79D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 557 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.945 -1.526 240.516 -19.661 -1.234 171.514 515.241 -8.476 427.341 -88.583 -4.922 338.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4266.400S 2017-12-21T05:03:51.000+01:00 -18.82150 -18.80937 -18.77244 -10.04753 -9.96985 -9.96852 -9.93998 -9.93954 -9.92688 -9.92322 -9.92304 -9.92178 -9.92167 -9.91920 -9.91617 -9.91242 -9.91106 -9.91056 -9.91003 -9.90838 -9.90756 -9.90656 -9.90523 -1.02516 -0.99280 -0.94218 -0.80404 -0.78761 -0.78174 -0.73734 -0.70925 -0.69681 -0.68564 -0.68086 -0.66337 -0.62308 -0.60678 -0.57858 -0.57257 -0.54735 -0.54190 -0.54171 -0.50739 -0.49735 -0.48335 -0.45900 -0.43905 -0.43366 -0.43201 -0.41994 -0.41776 -0.41272 -0.40355 -0.39923 -0.39667 -0.39085 -0.38607 -0.37454 -0.37302 -0.36458 -0.35064 -0.34015 -0.33887 -0.33703 -0.32908 -0.32311 -0.31716 -0.31464 -0.30312 -0.29597 -0.28595 -0.27985 -0.24866 -0.24467 -0.23833 -0.23416 -0.22306 -0.22123 -0.18931 -0.09566 -0.05583 -0.04998 -0.03953 -0.03718 -0.01794 -0.00935 0.03087 0.05986 0.07943 0.08940 0.09454 0.09792 0.10141 0.11333 0.12164 0.12536 0.12881 0.13158 0.13634 0.13880 0.13945 0.14307 0.14687 0.15341 0.16241 0.17932 0.18598 0.18880 0.20044 0.20208 0.20863 0.21587 0.22533 0.22946 0.23334 0.23667 0.24619 0.25051 0.25920 0.26177 0.26573 0.26966 0.27821 0.28002 0.28918 0.29507 0.30301 0.31566 0.31816 0.32596 0.32961 0.33486 0.34130 0.34457 0.35111 0.35473 0.35661 0.36072 0.36412 0.36543 0.36630 0.36923 0.37362 0.38258 0.38538 0.38715 0.39510 0.39999 0.40283 0.40657 0.41460 0.42209 0.42870 0.43193 0.43785 0.43923 0.44434 0.45086 0.47543 0.48055 0.48871 0.49555 0.49895 0.50931 0.52101 0.53225 0.53856 0.54082 0.54863 0.57551 0.57939 0.58941 0.60356 0.60637 0.61140 0.61358 0.61812 0.62997 0.63535 0.64573 0.65161 0.66523 0.68982 0.69648 0.70513 0.71126 0.72383 0.73799 0.74479 0.76543 0.79045 0.80362 0.81886 0.84039 0.84318 0.85904 0.86620 0.88719 0.91451 0.92120 0.92829 0.94224 0.95320 0.95547 0.95748 0.97422 0.98790 0.99981 1.01458 1.02789 1.03906 1.05522 1.08895 1.10108 1.12931 1.13451 1.14847 1.15537 1.16775 1.19825 1.20855 1.22410 1.23737 1.25433 1.28290 1.31064 1.34716 1.36316 1.45821 1.48118 1.49429 1.52091 1.58621 1.72972 1.81749 22.25050 22.36451 22.39389 22.48507 22.53485 22.55084 22.56902 22.57252 22.58343 22.58481 22.64758 22.66574 22.67102 22.67619 22.68188 22.70870 22.76140 22.77356 22.78378 22.80449 41.45370 41.53936 41.56923 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.282232 -0.454658 -0.244811 -0.500129 0.354563 0.364751 0.486374 0.084847 0.094242 0.026730 -0.384154 -0.386543 -0.357016 -0.363111 -0.364521 -0.250909 -0.255649 -0.334833 -0.225366 -0.223550 -0.233257 -0.244735 0.073897 0.311317 0.260091 0.235594 0.248917 0.257088 0.257750 0.226452 0.228529 0.274171 0.230567 0.231227 0.233743 0.237739 0.386886 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.282232 -0.067772 -0.244811 -0.188812 0.354563 0.364751 0.486374 0.084847 0.094242 0.026730 -0.124063 -0.150949 -0.108099 -0.106023 -0.106771 -0.024457 -0.027121 -0.060662 0.005201 0.007678 0.000486 -0.006996 0.073897 0.00000 -1.46438195e-01 9.82005515e-02 2.02119221e-01 2.51944614e+02 -1.52621171e+00 2.40515582e+02 -1.96605139e+01 -1.23396371e+00 1.71513784e+02 -2.0083 -0.0005 -0.0003 -0.0002 7.3047 10.8721 22.9246 32.8981 39.9120 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 22.5475 32.6771 39.9001 58.4472 74.8219 114.0893 129.7318 146.2985 199.6608 223.6662 236.4846 270.2734 282.8743 308.6589 361.8206 375.2824 394.3765 412.1348 453.0224 454.6289 489.7395 508.4366 521.6744 523.6953 575.2509 590.8906 597.5811 601.5081 615.8326 623.9886 663.5539 695.9972 702.7122 725.0652 726.7306 755.8370 760.9129 764.8603 771.6128 787.3577 824.1658 829.9493 866.6456 868.4434 872.4440 882.4836 904.0917 948.5561 953.8796 975.6111 981.2768 983.0025 999.3405 1002.2040 1031.0276 1033.1153 1056.7261 1077.3788 1087.9501 1107.1426 1162.9510 1166.9012 1167.1382 1169.9833 1180.1728 1182.3124 1196.4269 1212.3261 1222.7277 1237.5350 1247.9371 1283.3026 1298.1690 1315.7237 1323.1113 1383.9642 1387.6127 1390.9246 1435.9034 1438.8515 1447.2087 1473.3394 1474.3483 1482.0937 1571.4524 1581.0549 1602.2630 1607.9232 1609.0315 1629.9465 1632.9184 3070.0700 3121.9087 3131.1292 3132.0700 3139.3642 3143.4550 3144.8209 3155.9124 3157.9040 3158.2884 3171.7095 3171.8327 3172.3378 3502.9737 7.3984 5.3710 6.5183 6.3583 5.1258 4.0715 4.0838 7.4494 5.5695 5.1299 5.0893 5.7785 4.7383 5.5267 6.4509 7.0549 4.8531 3.4683 3.6901 3.1699 4.8348 5.2207 4.1211 4.0864 4.9087 5.9454 3.9460 1.3990 6.0611 5.3888 6.2140 3.4198 4.0208 3.7191 5.9879 2.4376 1.5321 1.2974 3.5882 1.9331 3.1902 3.4058 1.4715 5.2384 1.5814 2.4143 2.4013 1.3972 1.3915 1.4003 1.3155 1.3301 5.2103 1.3575 2.2706 2.0120 2.3051 2.7414 2.2543 2.1828 1.6912 1.8093 1.0788 1.2336 1.1031 2.2633 2.2481 2.7930 1.4640 2.6337 1.4180 1.4599 2.2882 1.5043 1.7226 6.0139 6.1999 8.0642 2.2421 2.3902 2.5178 2.5165 2.3985 2.6544 6.5646 6.4911 7.3832 6.0336 6.9576 7.6499 7.7609 1.0828 1.0881 1.0860 1.0854 1.0884 1.0903 1.0897 1.0945 1.0941 1.0948 1.1002 1.0999 1.0999 1.0638 0.0022 0.0034 0.0061 0.0128 0.0169 0.0312 0.0405 0.0939 0.1308 0.1512 0.1677 0.2487 0.2234 0.3102 0.4976 0.5854 0.4447 0.3471 0.4462 0.3860 0.6832 0.7952 0.6608 0.6603 0.9570 1.2231 0.8302 0.2982 1.3543 1.2362 1.6120 0.9760 1.1698 1.1520 1.8633 0.8205 0.5226 0.4472 1.2587 0.7061 1.2767 1.3822 0.6512 2.3277 0.7092 1.1078 1.1565 0.7407 0.7460 0.7853 0.7463 0.7573 3.0658 0.8033 1.4221 1.2652 1.5166 1.8748 1.5721 1.5764 1.3476 1.4516 0.8658 0.9949 0.9052 1.8641 1.8960 2.4185 1.2896 2.3765 1.3011 1.4165 2.2720 1.5343 1.7767 6.7867 7.0335 9.1921 2.7237 2.9155 3.1069 3.2185 3.0718 3.4353 9.5513 9.5601 11.1676 9.1908 10.6130 11.9744 12.1925 6.0133 6.2482 6.2729 6.2736 6.3201 6.3477 6.3498 6.4225 6.4287 6.4338 6.5211 6.5199 6.5217 7.6909 1.1066 0.7878 0.0709 0.8489 0.6213 0.0997 0.3349 1.0228 2.7495 2.0220 1.2771 0.6785 0.4070 0.0364 5.3619 2.3116 0.0996 7.0683 15.6910 0.0572 0.7701 5.8326 1.9951 2.2801 2.8546 15.8613 26.3238 59.1664 7.0902 7.7261 1.1543 65.7880 21.4085 10.2351 2.2191 26.2881 129.9255 9.0148 20.9674 22.4549 2.5055 29.8398 1.6882 0.1829 3.9938 10.6916 6.9412 1.1334 0.4683 1.9492 0.7318 3.5957 184.0749 2.6190 0.8257 14.3915 10.8686 33.0883 28.4552 20.8219 65.4704 23.1487 1.0528 3.4664 0.8288 6.6545 96.0274 3.0994 21.9556 222.6946 23.7355 2.6207 54.1411 9.8355 14.4851 9.3221 4.1324 0.9524 24.6236 75.7797 13.4518 132.6109 40.7366 2.0453 1.9053 40.9520 2.8431 77.6361 11.1308 129.7288 169.5984 10.6499 4.5658 2.0059 0.8255 9.1728 8.6005 8.8608 7.4326 22.6860 13.9613 22.7862 26.4869 9.1054 39.9839 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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