Gaussian 09 GINC-KIMIK2075 CBGUSER 000256511 EM64L-G09RevD.01 24-Feb-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 296.2407999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,8,15,17,16,18,6,7,13,14,5,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,15.2,17.3,18.3,21.1,22.1/rA:44NNN1N1CCCCCCC3C3C2C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s6s7;s1;s2;s9;s10;s3s9;s4s10;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25393.inp" -scrdir="/scratch/" chk=000256511.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 000256511 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 14 14 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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 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 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 5 6 9 5 7 10 13 14 25 26 8 27 28 8 29 30 31 32 11 13 33 12 14 34 15 17 16 18 19 35 20 36 21 37 22 38 23 39 24 40 23 41 24 42 43 44 1.5044 1.4978 1.4959 1.5044 1.4978 1.4958 1.1542 1.1542 1.1184 1.1177 1.5343 1.1116 1.1136 1.5343 1.1136 1.1116 1.1115 1.1052 1.5234 1.4773 1.1357 1.5234 1.4773 1.1357 1.405 1.4001 1.405 1.4001 1.3959 1.0924 1.3959 1.0924 1.3993 1.0898 1.3993 1.0898 1.3994 1.0891 1.3994 1.0891 1.3971 1.0894 1.3971 1.0894 1.0886 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 6 5 5 7 1 1 1 2 2 25 1 1 1 8 8 27 2 2 2 8 8 29 6 6 6 7 7 31 1 1 1 11 11 13 2 2 2 12 12 14 9 9 15 10 10 16 11 11 19 12 12 20 11 11 21 12 12 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 24 24 24 6 9 9 7 10 10 2 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 11 13 33 13 33 33 12 14 34 14 34 34 15 17 17 16 18 18 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 43 43 22 44 44 111.8623 111.1168 113.1697 111.8619 111.1158 113.1683 108.8592 112.211 107.3881 112.2099 107.3873 108.5587 108.2084 112.9122 108.0343 110.6203 109.9625 107.0553 108.208 108.0335 112.912 109.9632 110.6207 107.0554 110.9492 109.3676 110.1769 109.3676 110.1769 106.7026 109.5608 113.0953 107.0687 112.6988 106.9179 107.1238 109.5611 113.0931 107.0694 112.6987 106.9179 107.1254 117.9094 122.3342 119.7366 117.9106 122.3329 119.7366 120.0919 119.6784 120.2224 120.092 119.6784 120.2223 119.894 121.1499 118.956 119.8941 121.15 118.9558 120.1397 119.8555 120.0048 120.1397 119.8555 120.0048 120.3468 119.6135 120.0397 120.3468 119.6135 120.0397 119.7902 120.0714 120.1384 119.7901 120.0715 120.1384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 A81 A82 3 4 3 4 13 14 13 14 9 10 9 10 4 3 4 3 -1 -1 -2 -2 178.6538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.6538 179.5453 180.4561 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 1 1 13 13 33 33 2 2 14 14 34 34 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 2 25 26 2 25 26 8 27 28 8 27 28 11 13 33 11 13 33 1 25 26 1 25 26 8 29 30 8 29 30 12 14 34 12 14 34 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 15 17 15 17 15 17 16 18 16 18 16 18 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 44 -59.2594 65.5558 -175.2275 173.1929 -61.9918 57.2248 58.7878 -63.9998 177.8047 -174.7735 62.4389 -55.7566 -168.7668 64.5977 -53.1627 64.3998 -62.2356 -179.9961 59.2608 -65.5551 175.2294 -173.1945 61.9896 -57.2258 -58.7905 -177.8077 63.9974 174.7736 55.7564 -62.4385 168.7646 -64.6015 53.16 -64.4045 62.2294 179.9909 -58.1156 62.6135 179.597 66.0558 -173.2151 -56.2316 -175.9048 -55.1758 61.8078 58.1169 -62.6121 -179.5957 175.9054 55.1763 -61.8072 -66.0544 173.2165 56.233 51.4438 -130.18 178.3036 -3.3203 -64.2563 114.1199 -51.4151 130.2116 -178.2721 3.3546 64.2859 -114.0874 178.2796 -2.706 -0.1403 178.8741 -178.0526 1.8432 0.2949 -179.8094 -178.2778 2.7069 0.1392 -178.8761 178.0508 -1.845 -0.2937 179.8106 -0.1185 179.8834 -179.1275 0.8744 0.1188 -179.8832 179.1287 -0.8733 -0.1925 179.8235 179.9095 -0.0746 0.192 -179.8241 -179.91 0.0739 0.2218 -179.8115 -179.7801 0.1866 -0.2214 179.8119 179.7806 -0.1861 -0.0662 179.967 179.9177 -0.049 0.066 -179.9674 -179.9179 0.0487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14349 LenP2D= 45116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.94D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00425 0.00456 0.00525 0.00687 0.00814 0.00954 0.01067 0.01340 0.01363 0.01418 0.01486 0.02024 0.02056 0.02077 0.02087 0.02093 0.02104 0.02106 0.02108 0.02111 0.02114 0.02114 0.02117 0.02117 0.02120 0.02125 0.02132 0.02859 0.03414 0.04475 0.04923 0.05100 0.05244 0.05542 0.05657 0.05723 0.05785 0.06046 0.06278 0.06654 0.06748 0.07322 0.07931 0.07944 0.08738 0.08792 0.09213 0.09422 0.09546 0.10516 0.10634 0.12275 0.14994 0.15436 0.15827 0.15857 0.15996 0.15997 0.16000 0.16000 0.16000 0.16001 0.16009 0.16011 0.17229 0.18418 0.19558 0.19926 0.20473 0.21957 0.22000 0.22000 0.22004 0.23066 0.23475 0.23619 0.23738 0.24602 0.25332 0.26795 0.28088 0.28352 0.29805 0.30021 0.30055 0.30421 0.31216 0.31354 0.31501 0.31817 0.32033 0.32225 0.32288 0.32410 0.32435 0.32509 0.32852 0.33144 0.33971 0.34490 0.34535 0.34748 0.34838 0.34888 0.34895 0.34918 0.34926 0.34935 0.34975 0.35001 0.35757 0.41559 0.41621 0.41742 0.42109 0.45236 0.45283 0.45664 0.45867 0.45885 0.46036 0.46159 0.48348 1.18162 1.31789 RFO step: Lambda=-1.10849333D-07. 1 2 0.00134958 0.00000095 0.00000059 0.00000003 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 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.79886 2.81165 2.80155 2.79886 2.81164 2.80154 2.25629 2.25629 2.13065 2.09017 2.91109 2.11262 2.08439 2.91109 2.08439 2.11261 2.08734 2.08963 2.91067 2.83810 2.09943 2.91066 2.83811 2.09943 2.67863 2.67191 2.67863 2.67191 2.66636 2.07020 2.66636 2.07020 2.67299 2.07132 2.67299 2.07133 2.67504 2.07063 2.67504 2.07063 2.66936 2.07020 2.66936 2.07020 2.07049 2.07049 1.94825 1.97756 2.00666 1.94826 1.97759 2.00669 1.91222 1.93386 1.89787 1.93386 1.89788 1.88729 1.90441 1.93761 1.89416 1.91532 1.93054 1.88181 1.90439 1.89416 1.93761 1.93055 1.91532 1.88181 1.93400 1.90797 1.91042 1.90797 1.91042 1.89257 1.95262 1.96337 1.85480 1.95755 1.87859 1.84862 1.95264 1.96334 1.85481 1.95758 1.87859 1.84859 2.06016 2.13636 2.08593 2.06019 2.13633 2.08593 2.09880 2.07387 2.11027 2.09880 2.07387 2.11028 2.09742 2.09498 2.09078 2.09742 2.09497 2.09078 2.09759 2.09065 2.09494 2.09759 2.09065 2.09494 2.09881 2.08827 2.09610 2.09881 2.08827 2.09610 2.08782 2.09789 2.09747 2.08782 2.09789 2.09747 3.06039 3.06352 3.16559 3.11693 -1.06010 1.07896 -3.13224 2.92439 -1.21973 0.85225 1.01102 -1.10205 3.11593 -2.98833 1.18179 -0.88342 -2.86188 1.19926 -0.81613 1.15169 -1.07036 -3.08575 1.06012 -1.07895 3.13225 -2.92430 1.21982 -0.85216 -1.01103 -3.11595 1.10203 2.98823 0.88332 -1.18189 2.86196 -1.19915 0.81620 -1.15153 1.07054 3.08589 -0.95786 1.14609 -3.06647 1.16874 -3.01049 -0.93986 -3.04034 -0.93638 1.13424 0.95787 -1.14609 3.06647 3.04034 0.93639 -1.13424 -1.16873 3.01050 0.93988 0.81052 -2.37254 3.03569 -0.14737 -1.22088 1.87925 -0.81045 2.37262 -3.03561 0.14746 1.22096 -1.87915 3.10242 -0.06268 0.00106 3.11914 -3.09967 0.04604 -0.00013 -3.13761 -3.10241 0.06269 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0.00005 -0.00007 -0.00009 -0.00011 0.00001 -0.00001 -0.00015 -0.00003 -0.00005 0.00007 0.00009 0.00011 -0.00001 0.00001 -0.00008 -0.00005 0.00003 0.00006 0.00008 0.00005 -0.00003 -0.00006 -0.00004 -0.00001 -0.00002 0.00001 0.00004 0.00001 0.00002 -0.00001 0.00006 0.00004 0.00003 0.00001 -0.00006 -0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00001 0.00013 -0.00004 0.00001 0.00014 0.00001 0.00001 0.00000 0.00002 0.00006 -0.00002 0.00001 0.00006 0.00001 -0.00002 -0.00005 0.00002 -0.00016 -0.00001 -0.00001 -0.00016 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00011 0.00003 0.00011 -0.00011 0.00002 0.00010 -0.00003 0.00004 0.00002 0.00004 0.00002 -0.00009 -0.00003 -0.00003 0.00007 -0.00002 -0.00006 0.00007 -0.00002 0.00007 -0.00002 -0.00007 -0.00002 0.00007 0.00002 0.00001 -0.00008 0.00001 -0.00008 0.00011 -0.00012 -0.00006 -0.00019 0.00019 0.00009 0.00007 -0.00013 -0.00003 -0.00019 0.00016 0.00009 0.00010 -0.00012 0.00010 0.00003 -0.00014 0.00013 0.00003 -0.00001 0.00006 -0.00006 -0.00001 0.00006 -0.00006 -0.00002 -0.00005 0.00007 -0.00002 -0.00004 0.00006 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00129 -0.00179 0.00036 0.00053 -0.00031 -0.00025 -0.00033 -0.00040 -0.00034 -0.00041 0.00008 0.00014 0.00003 0.00013 0.00019 0.00007 -0.00043 -0.00055 -0.00049 -0.00041 -0.00052 -0.00047 0.00031 0.00025 0.00033 0.00036 0.00030 0.00038 -0.00009 -0.00003 -0.00014 -0.00009 -0.00004 -0.00015 0.00029 0.00038 0.00037 0.00024 0.00032 0.00032 0.00006 0.00010 0.00019 0.00000 0.00004 0.00013 0.00004 0.00008 0.00017 -0.00006 -0.00010 -0.00019 -0.00004 -0.00007 -0.00017 -0.00001 -0.00004 -0.00014 0.00129 0.00179 0.00128 0.00177 0.00152 0.00202 -0.00125 -0.00174 -0.00124 -0.00172 -0.00150 -0.00199 0.00047 0.00029 -0.00002 -0.00019 -0.00045 -0.00060 0.00005 -0.00011 -0.00046 -0.00029 0.00001 0.00019 0.00045 0.00060 -0.00004 0.00011 -0.00002 0.00003 0.00016 0.00021 0.00002 -0.00003 -0.00016 -0.00021 -0.00005 -0.00002 0.00011 0.00013 0.00004 0.00002 -0.00011 -0.00013 0.00002 0.00001 -0.00003 -0.00004 -0.00002 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 2.79882 2.81166 2.80169 2.79882 2.81165 2.80168 2.25630 2.25630 2.13066 2.09019 2.91115 2.11259 2.08440 2.91115 2.08440 2.11259 2.08729 2.08966 2.91050 2.83810 2.09942 2.91051 2.83810 2.09942 2.67867 2.67193 2.67867 2.67194 2.66638 2.07020 2.66638 2.07020 2.67301 2.07132 2.67301 2.07132 2.67507 2.07063 2.67507 2.07063 2.66937 2.07020 2.66937 2.07020 2.07050 2.07050 1.94814 1.97759 2.00676 1.94815 1.97761 2.00678 1.91219 1.93390 1.89789 1.93391 1.89790 1.88720 1.90438 1.93758 1.89422 1.91531 1.93047 1.88188 1.90437 1.89423 1.93759 1.93048 1.91530 1.88188 1.93402 1.90798 1.91034 1.90798 1.91035 1.89268 1.95250 1.96331 1.85462 1.95774 1.87868 1.84869 1.95251 1.96331 1.85462 1.95774 1.87868 1.84869 2.06005 2.13646 2.08596 2.06005 2.13646 2.08596 2.09879 2.07393 2.11022 2.09879 2.07393 2.11022 2.09740 2.09493 2.09085 2.09740 2.09493 2.09084 2.09757 2.09067 2.09494 2.09757 2.09067 2.09494 2.09880 2.08829 2.09609 2.09880 2.08829 2.09609 2.08785 2.09788 2.09745 2.08785 2.09788 2.09745 3.06168 3.06173 3.16594 3.11746 -1.06042 1.07871 -3.13257 2.92399 -1.22007 0.85184 1.01110 -1.10191 3.11596 -2.98820 1.18197 -0.88334 -2.86231 1.19872 -0.81662 1.15128 -1.07088 -3.08622 1.06043 -1.07870 3.13258 -2.92394 1.22012 -0.85178 -1.01112 -3.11598 1.10188 2.98814 0.88328 -1.18204 2.86225 -1.19877 0.81657 -1.15130 1.07086 3.08621 -0.95780 1.14619 -3.06627 1.16874 -3.01045 -0.93973 -3.04030 -0.93630 1.13441 0.95780 -1.14619 3.06627 3.04031 0.93631 -1.13441 -1.16873 3.01046 0.93974 0.81181 -2.37075 3.03696 -0.14560 -1.21935 1.88127 -0.81170 2.37088 -3.03685 0.14573 1.21946 -1.88114 3.10289 -0.06239 0.00104 3.11895 -3.10012 0.04543 -0.00008 -3.13772 -3.10287 0.06240 -0.00104 -3.11896 3.10010 -0.04545 0.00008 3.13772 -0.00242 3.13928 -3.11983 0.02187 0.00242 -3.13928 3.11984 -0.02186 0.00051 -3.13821 3.13815 -0.00057 -0.00050 3.13821 -3.13815 0.00057 0.00282 -3.14140 -3.13888 0.00008 -0.00282 3.14140 3.13888 -0.00008 -0.00187 -3.14083 3.13684 -0.00212 0.00187 3.14083 -3.13684 0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000012 0.007217 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.455165e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 5 6 9 5 7 10 13 14 25 26 8 27 28 8 29 30 31 32 11 13 33 12 14 34 15 17 16 18 19 35 20 36 21 37 22 38 23 39 24 40 23 41 24 42 43 44 1.4811 1.4879 1.4825 1.4811 1.4879 1.4825 1.194 1.194 1.1275 1.1061 1.5405 1.1179 1.103 1.5405 1.103 1.1179 1.1046 1.1058 1.5403 1.5019 1.111 1.5403 1.5019 1.111 1.4175 1.4139 1.4175 1.4139 1.411 1.0955 1.411 1.0955 1.4145 1.0961 1.4145 1.0961 1.4156 1.0957 1.4156 1.0957 1.4126 1.0955 1.4126 1.0955 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 6 5 5 7 1 1 1 2 2 25 1 1 1 8 8 27 2 2 2 8 8 29 6 6 6 7 7 31 1 1 1 11 11 13 2 2 2 12 12 14 9 9 15 10 10 16 11 11 19 12 12 20 11 11 21 12 12 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 24 24 24 6 9 9 7 10 10 2 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 11 13 33 13 33 33 12 14 34 14 34 34 15 17 17 16 18 18 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 43 43 22 44 44 111.6266 113.3056 114.9729 111.6269 113.3075 114.9747 109.5623 110.8019 108.7401 110.8022 108.7403 108.1337 109.1144 111.0169 108.5272 109.74 110.6117 107.8198 109.1138 108.5275 111.0168 110.6121 109.7399 107.82 110.8099 109.3186 109.459 109.3186 109.4591 108.4361 111.8769 112.4928 106.2724 112.1593 107.6351 105.918 111.8778 112.4911 106.2728 112.161 107.6354 105.9164 118.0387 122.4043 119.5148 118.0404 122.4027 119.5147 120.2524 118.8238 120.9098 120.2524 118.8238 120.9099 120.1734 120.0334 119.7928 120.1736 120.0331 119.7929 120.1833 119.7852 120.0315 120.1833 119.7853 120.0315 120.2528 119.6492 120.0978 120.2527 119.6493 120.0978 119.6232 120.2005 120.1761 119.6232 120.2005 120.1761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 A80 A81 3 4 3 13 14 13 9 10 9 4 3 4 -1 -1 -2 175.3477 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 175.5266 181.3748 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 1 1 13 13 33 33 2 2 14 14 34 34 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 2 25 26 2 25 26 8 27 28 8 27 28 11 13 33 11 13 33 1 25 26 1 25 26 8 29 30 8 29 30 12 14 34 12 14 34 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 15 17 15 17 15 17 16 18 16 18 16 18 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 -60.7395 61.82 -179.4643 167.5552 -69.8853 48.8304 57.9272 -63.1428 178.5298 -171.2186 67.7113 -50.616 -163.9736 68.7127 -46.7609 65.9868 -61.3269 -176.8006 60.7403 -61.8191 179.4649 -167.5499 69.8907 -48.8253 -57.928 -178.5309 63.1414 171.2132 50.6104 -67.7173 163.9784 -68.7062 46.7648 -65.978 61.3374 176.8084 -54.8816 65.6663 -175.6956 66.9638 -172.4883 -53.8502 -174.1985 -53.6506 64.9874 54.8817 -65.6662 175.6957 174.1989 53.6509 -64.9871 -66.9631 172.4889 53.8509 46.4391 -135.9366 173.9319 -8.4438 -69.9511 107.6732 -46.4352 135.9413 -173.9279 8.4486 69.9561 -107.6674 177.7556 -3.5914 0.0605 178.7135 -177.5979 2.6376 -0.0075 -179.772 -177.7549 3.5918 -0.0606 -178.7139 177.597 -2.6385 0.0074 179.7719 -0.1376 179.8656 -178.7621 1.241 0.1378 -179.8655 178.7627 -1.2406 0.0316 -179.8054 179.7966 -0.0403 -0.0314 179.8054 -179.7965 0.0403 0.1606 -179.9895 -179.8426 0.0073 -0.1608 179.9895 179.8425 -0.0072 -0.1077 -179.9576 179.7285 -0.1214 0.1077 179.9575 -179.7284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2407999999998 AuxInfo=1/0/N:23,24,19,21,20,22,8,15,17,16,18,6,7,13,14,5,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,15.2,17.3,18.3,21.1,22.1/rA:44NNN1N1CCCCCCC3C3C2C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s6s7;s1;s2;s9;s10;s3s9;s4s10;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447368 0.000000 3.492745 5.127424 0.000000 5.127360 3.492698 5.757631 0.000000 1.504409 1.504398 3.769072 3.769033 0.000000 1.497763 2.903515 3.787190 5.375618 2.486897 0.000000 2.903512 1.497753 5.375725 3.787021 2.486874 2.528067 0.000000 2.456282 2.456270 5.161858 5.161701 2.898765 1.534253 1.534254 0.000000 1.495859 3.783905 2.631257 5.945024 2.474335 2.498783 4.326952 3.819704 0.000000 3.783886 1.495845 5.945033 2.631252 2.474300 4.326935 2.498743 3.819669 4.936034 0.000000 2.466641 4.893085 3.523921 7.377666 3.804452 2.997273 5.237409 4.324502 1.523415 6.191770 0.000000 4.893072 2.466629 7.377703 3.523915 3.804418 5.237407 2.997280 4.324493 6.191767 1.523410 7.296791 0.000000 2.480658 4.408685 1.154158 5.707954 3.005065 3.016567 4.777063 4.437925 1.477298 5.382567 2.498021 6.770708 0.000000 4.408634 2.480612 5.707959 1.154157 3.005025 4.776982 3.016421 4.437800 5.382561 1.477294 6.770685 2.498012 5.427351 0.000000 2.922207 5.075341 4.874755 8.017101 4.273816 3.493472 5.476498 4.463246 2.509701 6.405374 1.405012 7.301682 3.788208 7.248272 0.000000 5.075115 2.921988 8.016982 4.874743 4.273662 5.476150 3.493100 4.462808 6.405211 2.509711 7.301483 1.405009 7.248136 3.788200 7.035840 0.000000 3.637032 6.080249 3.537357 8.268369 4.939860 3.806596 6.246152 5.236522 2.561778 7.378758 1.400101 8.529062 2.848974 7.795247 2.426070 8.610290 0.000000 6.080434 3.637203 8.268582 3.537351 4.939942 6.246487 3.807000 5.236924 7.378905 2.561758 8.529249 1.400101 7.795439 2.848957 8.610690 2.426067 9.701006 0.000000 4.252700 6.365819 5.924091 9.374543 5.647935 4.570526 6.638367 5.461163 3.802897 7.727686 2.426748 8.531602 4.924649 8.602992 1.395854 8.151888 2.799359 9.837684 0.000000 6.365648 4.252554 9.374466 5.924077 5.647816 6.638099 4.570274 5.460833 7.727556 3.802902 8.531439 2.426746 8.602895 4.924638 8.151943 1.395854 9.837300 2.799357 9.168105 0.000000 4.772562 7.192852 4.887732 9.592674 6.167969 4.815845 7.287461 6.110380 3.838127 8.552157 2.423036 9.602824 4.248060 9.070145 2.794417 9.542629 1.399276 10.805220 2.419307 10.692864 0.000000 7.193016 4.772694 9.592881 4.887723 6.168031 7.287763 4.816192 6.110746 8.552287 3.838112 9.602996 2.423037 9.070325 4.248044 9.543035 2.794416 10.805187 1.399276 10.693257 2.419306 11.833252 0.000000 5.024266 7.319126 5.932369 10.091202 6.468124 5.140652 7.462359 6.211592 4.325233 8.708522 2.802973 9.607875 5.111966 9.431282 2.422469 9.343470 2.425979 10.870571 1.399407 10.395663 1.397129 11.786224 0.000000 7.319136 5.024269 10.091276 5.932358 6.468102 7.462395 5.140716 6.211637 8.708531 4.325229 9.607892 2.802974 9.431333 5.111953 9.343725 2.422470 10.870366 2.425979 10.395886 1.399407 11.786031 1.397129 11.574233 0.000000 2.187737 2.187714 3.164691 3.164607 1.118422 2.826309 2.826263 3.389997 2.782799 2.782728 4.231233 4.231175 2.719291 2.719205 4.982195 4.982031 5.146862 5.146922 6.341688 6.341556 6.473801 6.473844 6.986619 6.986578 0.000000 2.125443 2.125424 4.143889 4.143902 1.117705 3.430240 3.430214 3.867590 2.669299 2.669258 4.001452 4.001389 3.338319 3.338319 4.348924 4.348873 5.215663 5.215588 5.737173 5.737115 6.418826 6.418748 6.641096 6.641026 1.815451 0.000000 2.185239 3.371905 3.213442 5.083195 2.819244 1.111586 2.836809 2.188787 2.825296 4.613272 3.475168 5.633662 2.758264 4.714993 4.283378 6.107539 3.989602 6.485402 5.328729 7.286687 5.098996 7.608479 5.680449 7.965877 2.704294 3.838213 0.000000 2.125097 3.890048 4.135036 6.486383 3.434864 1.113573 3.493794 2.181871 2.698828 5.356822 2.579276 6.189143 3.326974 5.883123 2.952615 6.263797 3.196793 7.232264 3.786011 7.355336 3.980883 8.196545 4.234837 8.254845 3.831510 4.237608 1.789348 0.000000 3.890053 2.125076 6.486486 4.134828 3.434835 3.493798 1.113571 2.181879 5.356844 2.698769 6.189158 2.579270 5.883202 3.326795 6.264184 2.952173 7.231928 3.197259 7.355652 3.785709 8.196238 3.981295 8.254828 4.234914 3.831448 4.237572 3.858790 4.337925 0.000000 3.371877 2.185227 5.083292 3.213219 2.819199 2.836804 1.111585 2.188792 4.613267 2.825248 5.633636 3.475191 4.715057 2.758084 6.107854 4.283059 6.485022 3.990052 7.286928 5.328515 7.608135 5.099389 7.965813 5.680544 2.704218 3.838164 2.694489 3.858789 1.789347 0.000000 2.715191 2.715168 5.871888 5.871749 3.294887 2.172640 2.172640 1.111480 4.082143 4.082104 4.370366 4.370338 4.999856 4.999741 4.151726 4.151259 5.406674 5.407020 5.049095 5.048731 6.122321 6.122640 5.971936 5.971953 4.052157 4.049178 3.100380 2.480678 2.480692 3.100384 0.000000 3.425357 3.425345 5.702743 5.702550 3.911850 2.178323 2.178323 1.105187 4.657488 4.657448 5.001223 5.001218 5.108738 5.108589 5.169226 5.168741 5.711411 5.711895 6.000857 6.000475 6.475429 6.475885 6.608319 6.608384 4.232575 4.930293 2.506119 2.532916 2.532922 2.506135 1.778459 0.000000 2.127168 3.989324 3.154136 6.061724 2.635130 3.451674 4.866147 4.581782 1.135746 4.925628 2.148883 6.210970 2.111958 5.451519 2.803258 6.372002 3.225709 7.453346 4.101459 7.712935 4.400348 8.627478 4.754104 8.744514 3.035110 2.330834 3.839807 3.725109 5.836493 5.223387 4.710834 5.529963 0.000000 3.989309 2.127164 6.061650 3.154145 2.635081 4.866136 3.451647 4.581768 4.925614 1.135745 6.210985 2.148878 5.451464 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15953 0.83066 0.83852 0.80060 0.87259 1.15487 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AuxInfo=1/0/N:23,24,19,21,20,22,8,15,17,16,18,6,7,13,14,5,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,15.2,17.3,18.3,21.1,22.1/rA:44NNN1N1CCCCCCC3C3C2C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s6s7;s1;s2;s9;s10;s3s9;s4s10;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419971 0.000000 3.498717 5.191519 0.000000 5.193992 3.499891 6.082544 0.000000 1.481092 1.481091 3.834991 3.837372 0.000000 1.487860 2.889850 3.781771 5.453875 2.455952 0.000000 2.889862 1.487857 5.451532 3.782721 2.455954 2.536207 0.000000 2.467363 2.467353 5.183923 5.185372 2.885877 1.540482 1.540484 0.000000 1.482518 3.752915 2.693453 6.095005 2.475666 2.504815 4.327998 3.827025 0.000000 3.752913 1.482509 6.092141 2.693615 2.475684 4.328004 2.504830 3.827017 4.911844 0.000000 2.504387 4.874722 3.603851 7.547654 3.822696 3.082235 5.275539 4.382663 1.540259 6.154171 0.000000 4.874725 2.504392 7.544892 3.602554 3.822725 5.275502 3.082186 4.382595 6.154204 1.540257 7.227759 0.000000 2.481339 4.457825 1.193977 5.993204 3.064470 3.026407 4.851088 4.473835 1.501860 5.485783 2.524485 6.880167 0.000000 4.457791 2.481311 5.989807 1.193979 3.064402 4.851130 3.026500 4.473911 5.485681 1.501865 6.880081 2.524512 5.667457 0.000000 2.949176 4.993043 4.961189 8.088771 4.262376 3.526345 5.426576 4.448524 2.536573 6.275480 1.417472 7.105764 3.827613 7.257164 0.000000 4.993061 2.949192 8.086476 4.960232 4.262455 5.426471 3.526194 4.448330 6.275589 2.536593 7.105809 1.417472 7.257296 3.827644 6.707884 0.000000 3.715183 6.133705 3.630548 8.547988 5.003373 3.989851 6.393967 5.400646 2.589531 7.419761 1.413916 8.552307 2.877479 8.004019 2.446038 8.485809 0.000000 6.133718 3.715196 8.544941 3.627978 5.003376 6.393982 3.989877 5.400668 7.419769 2.589509 8.552314 1.413914 8.004068 2.877490 8.485794 2.446036 9.843003 0.000000 4.311879 6.312648 6.027730 9.474987 5.660565 4.661326 6.633724 5.501035 3.844617 7.610935 2.452620 8.336916 4.975938 8.633805 1.410978 7.804691 2.824924 9.718126 0.000000 6.312683 4.311908 9.472722 6.026167 5.660648 6.633627 4.661185 5.500852 7.611071 3.844630 8.337000 2.452621 8.633936 4.975964 7.804759 1.410979 9.718163 2.824922 8.784122 0.000000 4.869900 7.250460 4.993268 9.872683 6.239773 5.023262 7.447975 6.297757 3.881767 8.580886 2.451603 9.601382 4.291095 9.272869 2.823197 9.378069 1.414484 10.925142 2.444571 10.521829 0.000000 7.250491 4.869927 9.869751 4.990459 6.239799 7.447980 5.023260 6.297755 8.580934 3.881753 9.601429 2.451603 9.272931 4.291105 9.378115 2.823198 10.925165 1.414483 10.521848 2.444571 11.923008 0.000000 5.114906 7.331816 6.045646 10.291638 6.519356 5.309376 7.556996 6.345942 4.375700 8.669055 2.836817 9.511064 5.166614 9.555913 2.450119 9.082296 2.451407 10.873937 1.415569 10.107584 1.412562 11.745035 0.000000 7.331857 5.114939 10.289048 6.043316 6.519416 7.556950 5.309302 6.345850 8.669158 4.375700 9.511145 2.836818 9.556012 5.166631 9.082378 2.450120 10.873976 2.451406 10.107620 1.415569 11.745036 1.412563 11.402368 0.000000 2.156613 2.156615 3.274252 3.277304 1.127493 2.747965 2.747965 3.311016 2.840588 2.840661 4.305610 4.305656 2.838353 2.838334 5.019090 5.019164 5.274846 5.274860 6.403307 6.403372 6.608315 6.608333 7.093959 7.094000 0.000000 2.114154 2.114156 4.142038 4.144282 1.106070 3.405108 3.405111 3.881713 2.635179 2.635176 3.985811 3.985866 3.327958 3.327810 4.357099 4.357276 5.201209 5.201201 5.757384 5.757568 6.421853 6.421892 6.659586 6.659706 1.808565 0.000000 2.157924 3.341711 3.203941 5.162079 2.759367 1.117948 2.841291 2.187746 2.855709 4.622742 3.614947 5.701967 2.786520 4.797149 4.365197 6.090976 4.258124 6.679257 5.479164 7.324723 5.396923 7.823239 5.926619 8.111690 2.574322 3.759481 0.000000 2.115019 3.870444 4.068012 6.555407 3.398951 1.103010 3.496911 2.187702 2.681189 5.339949 2.662304 6.202336 3.274857 5.944101 3.012047 6.180239 3.378572 7.358770 3.918359 7.313745 4.208420 8.335368 4.441083 8.320412 3.750115 4.215838 1.794759 0.000000 3.870460 2.115021 6.553038 4.067955 3.398954 3.496914 1.103009 2.187708 5.339960 2.681179 6.202388 2.662215 5.944065 3.274957 6.180371 3.011808 7.358762 3.378598 7.313870 3.918135 8.335369 4.208407 8.320473 4.440961 3.750113 4.215842 3.860299 4.341825 0.000000 3.341708 2.157919 5.159377 3.205231 2.759357 2.841283 1.117947 2.187745 4.622689 2.855776 5.701975 3.614929 4.797056 2.786683 6.091059 4.365076 6.679222 4.258168 7.324816 5.479030 7.823229 5.396921 8.111737 5.926539 2.574309 3.759471 2.690280 3.860293 1.794760 0.000000 2.753585 2.753571 5.892266 5.893392 3.319021 2.172328 2.172328 1.104575 4.084514 4.084465 4.390520 4.390429 5.026203 5.026239 4.100357 4.100133 5.508060 5.508069 5.036685 5.036490 6.237711 6.237711 6.040174 6.040088 4.017547 4.128467 3.095638 2.477912 2.477921 3.095638 0.000000 3.424583 3.424575 5.671428 5.672730 3.870220 2.175038 2.175041 1.105786 4.660373 4.660380 5.087314 5.087238 5.112496 5.112621 5.196159 5.195914 5.922055 5.922089 6.102351 6.102095 6.733107 6.733096 6.817731 6.817590 4.095677 4.915619 2.475433 2.553346 2.553352 2.475438 1.793151 0.000000 2.086894 3.895556 3.187801 6.113653 2.581374 3.419763 4.799452 4.551725 1.110971 4.816233 2.154873 6.079540 2.098825 5.453844 2.871513 6.183819 3.202219 7.366432 4.172070 7.528888 4.407839 8.528773 4.800760 8.604156 3.047272 2.251974 3.804301 3.700884 5.754115 5.147957 4.704892 5.494981 0.000000 3.895560 2.086891 6.110973 3.188372 2.581434 4.799464 3.419776 4.551701 4.816265 1.110970 6.079485 2.154873 5.454052 2.098807 6.183604 2.871578 7.366441 3.202163 7.528631 4.172117 8.528709 4.407800 8.603976 4.800763 3.047426 2.252017 5.148042 5.754099 3.700856 3.804387 4.704802 5.494975 4.471233 0.000000 2.652932 4.280917 5.348407 7.549275 3.775485 3.402260 4.837959 4.019499 2.700365 5.495736 2.169484 6.198472 4.165244 6.617007 1.095502 5.699994 3.431852 7.595479 2.186100 6.764194 3.918448 8.424429 3.448476 8.067254 4.703201 3.813236 4.382548 3.138079 5.486403 5.635232 3.515810 4.890314 2.855814 5.386179 0.000000 4.280927 2.652941 7.547353 5.348198 3.775593 4.837800 3.402049 4.019212 5.495881 2.700399 6.198519 2.169483 6.617174 4.165279 5.699970 1.095502 7.595491 3.431850 6.764080 2.186100 8.424362 3.918448 8.067132 3.448477 4.703300 3.813489 5.635106 5.486203 3.137776 4.382387 3.515459 4.889967 5.386481 2.855924 4.664612 0.000000 4.033954 6.411511 2.918795 8.423737 5.163399 4.239995 6.633635 5.749609 2.810463 7.635848 2.179895 8.884043 2.491802 8.023131 3.441383 8.982339 1.096097 10.110110 3.921006 10.272334 2.177816 11.273940 3.442094 11.351828 5.201611 5.389376 4.222457 3.766493 7.664463 6.740757 6.048380 6.207564 3.437850 7.596372 4.337544 8.166074 0.000000 6.411510 4.033955 8.420425 2.915596 5.163363 6.633689 4.240085 5.749701 7.635802 2.810422 8.884017 2.179891 8.023138 2.491793 8.982294 3.441381 10.110092 1.096099 10.272284 3.921006 11.273912 2.177819 11.351786 3.442096 5.201592 5.389285 6.740839 7.664517 3.766613 4.222581 6.048451 6.207703 7.596258 3.437752 8.166019 4.337540 10.262386 0.000000 4.971058 6.704650 7.041832 10.023624 6.245811 5.314189 7.032343 5.910483 4.710259 7.954163 3.443576 8.503614 5.951982 9.101010 2.174280 7.799524 3.920649 9.884307 1.095732 8.641317 3.438693 10.561763 2.181061 10.006432 7.096584 6.305806 6.236250 4.598854 7.580584 7.835350 5.262159 6.505816 4.945013 7.864409 2.518138 6.734650 5.016732 10.535809 0.000000 6.704693 4.971090 10.021663 7.040492 6.245915 7.032210 5.314010 5.910238 7.954341 4.710280 8.503727 3.443576 9.101167 5.952010 7.799625 2.174281 9.884357 3.920647 8.641333 1.095732 10.561746 3.438694 10.006398 2.181060 7.096662 6.306042 7.835218 7.580414 4.598582 6.236075 5.261896 6.505470 7.864754 4.945082 6.734815 2.518140 10.535871 5.016732 8.364168 0.000000 5.813870 8.218217 5.412194 10.682098 7.158218 5.869235 8.355027 7.184628 4.762543 9.547779 3.441125 10.611642 4.911395 10.155514 3.918685 10.434257 2.175776 11.914710 3.439400 11.588493 1.095502 12.939283 2.178875 12.795069 7.421165 7.357343 6.104956 5.031897 9.265615 8.647370 7.193206 7.529121 5.295056 9.506468 5.013879 9.495795 2.501028 12.219997 4.347048 11.640689 0.000000 8.218251 5.813898 10.679012 5.408939 7.158230 8.355058 5.869267 7.184672 9.547810 4.762522 10.611689 3.441126 10.155555 4.911396 10.434315 3.918686 11.914736 2.175776 11.588535 3.439401 12.939296 1.095503 12.795090 2.178875 7.421168 7.357349 8.647405 9.265647 5.031937 6.104986 7.193255 7.529173 9.506494 5.294997 9.495872 5.013880 12.220020 2.501033 11.640737 4.347049 13.941539 0.000000 6.176786 8.345580 7.067908 11.363605 7.588329 6.301814 8.527707 7.260241 5.471224 9.688206 3.932474 10.465820 6.232912 10.611824 3.443228 9.957837 3.444613 11.831000 2.182812 10.912847 2.179843 12.646376 1.095658 12.231242 8.179765 7.723667 6.924390 5.376598 9.242136 9.108312 6.887373 7.664238 5.870825 9.625913 4.356432 8.926784 4.346791 12.347476 2.515103 10.732450 2.512676 13.702716 0.000000 8.345628 6.176823 11.361061 7.065401 7.588393 8.527660 6.301736 7.260146 9.688326 5.471224 10.465922 3.932475 10.611925 6.232927 9.957954 3.443229 11.831051 3.444611 10.912919 2.182813 12.646391 2.179843 12.231266 1.095657 8.179805 7.723799 9.108256 9.242073 5.376475 6.924298 6.887291 7.664083 9.626122 5.870828 8.926950 4.356434 12.347522 4.346794 10.732529 2.515103 13.702703 2.512676 13.015113 0.000000 0.4875730 0.1144082 0.0990069 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= 265 265 267 267 267 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14311 LenP2D= 44964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.54D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 262 263 263 267 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -991.385335898367 -991.417546111298 -0.032210212930 -991.569026875365 -0.151480764067 -991.171081792861 0.397945082504 -991.675272117882 -0.504190325020 -991.701670008197 -0.026397890315 -991.702037697638 -0.000367689441 -991.702075345200 -0.000037647562 -991.702080656296 -0.000005311096 -991.702228529008 -0.000147872712 -991.702235982941 -0.000007453933 -991.702232518970 0.000003463971 -991.702236412820 -0.000003893850 -991.702236550393 -0.000000137573 -991.702236553311 -0.000000002917 -991.702236553446 -0.000000000136 -991.702236553496 -0.000000000050 -991.702236553 17 9.872441398501e+02 -6.070280485770e+03 2.208096328478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.76433520e-04 -2.35508207e+00 -2.19992292e-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 38 39 40 41 42 43 44 7 7 7 7 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 1 1 1 1 1 1 -0.006448867 0.012955943 -0.001035701 0.006456038 0.012952339 -0.001037156 0.011655495 0.084383822 0.027115217 -0.011619297 0.084389045 0.027123905 -0.000000359 -0.018371789 -0.003062025 0.005604383 -0.009444582 -0.002100685 -0.005607242 -0.009445498 -0.002096884 -0.000001920 -0.006134076 0.002520030 -0.008442833 -0.009283326 -0.013686400 0.008438098 -0.009285866 -0.013685645 -0.002637691 0.005495369 -0.001975638 0.002634981 0.005493370 -0.001973284 -0.009444334 -0.075291490 -0.026342065 0.009408931 -0.075291032 -0.026355149 -0.008004148 -0.002878797 -0.004606758 0.008006417 -0.002886926 -0.004607957 0.002110724 0.006837652 0.001787791 -0.002109736 0.006838559 0.001785045 -0.001610177 -0.009330308 -0.002328618 0.001604946 -0.009330633 -0.002324292 0.009127829 0.002861439 0.004154425 -0.009128336 0.002866511 0.004150076 0.008712306 -0.006321008 0.001777409 -0.008714177 -0.006318433 0.001777053 0.000002288 0.001947687 0.003320182 0.000002164 0.001630078 0.006418403 -0.001422179 0.003883904 -0.000627727 -0.004679116 0.003303356 -0.002286998 0.004680334 0.003300459 -0.002284325 0.001424364 0.003882795 -0.000626486 0.000000845 0.004373319 -0.000305591 0.000000883 0.002453755 0.001008454 -0.000898124 0.001000531 0.013990779 0.000899094 0.001000887 0.013989731 -0.002272133 0.000680267 -0.000348042 0.002271255 0.000681490 -0.000345576 -0.001432593 0.004156698 0.000316776 0.001434339 0.004155707 0.000317202 -0.000474793 -0.004279845 -0.001225880 0.000473817 -0.004280626 -0.001224288 0.003644652 0.001301109 0.001744147 -0.003644713 0.001303030 0.001742456 0.003793610 -0.002978127 0.000727038 -0.003795027 -0.002976757 0.000727051 0.084389045 0.015673786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -991.715661448598 -991.715689557208 -0.000028108610 -991.715689693275 -0.000000136067 -991.715689762884 -0.000000069609 -991.715689831177 -0.000000068294 -991.715689841613 -0.000000010436 -991.715689841698 -0.000000000085 -991.715689841780 -0.000000000081 -991.715689841789 -0.000000000010 -991.715689842 9 9.864936325435e+02 -6.041685227755e+03 2.194169796691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -14.023120 -14.023102 -14.021933 -14.021898 -9.990924 -9.990918 -9.968718 -9.952706 -9.952689 -9.934341 -9.934327 -9.932884 -9.932876 -9.918080 -9.918079 -9.917802 -9.917798 -9.917559 -9.917554 -9.917356 -9.917349 -9.915579 -9.915573 -9.907169 -0.900748 -0.862303 -0.842565 -0.834978 -0.792171 -0.787430 -0.739492 -0.713868 -0.712934 -0.686138 -0.685967 -0.660347 -0.659324 -0.603505 -0.599767 -0.563919 -0.561993 -0.548444 -0.543631 -0.521243 -0.492018 -0.488441 -0.481293 -0.469856 -0.456720 -0.451038 -0.430942 -0.425795 -0.421764 -0.413681 -0.407147 -0.402542 -0.397693 -0.393216 -0.385624 -0.383096 -0.380638 -0.373402 -0.370160 -0.335939 -0.332589 -0.326190 -0.323441 -0.322291 -0.316474 -0.315332 -0.312501 -0.309079 -0.307483 -0.306768 -0.301741 -0.299817 -0.295995 -0.295193 -0.238337 -0.238263 -0.235851 -0.235246 -0.201458 -0.196795 -0.057677 -0.054618 -0.050126 -0.050072 -0.027834 -0.024477 -0.018956 -0.017142 0.052418 0.057851 0.072533 0.076250 0.081919 0.087243 0.089958 0.092946 0.105483 0.108357 0.116853 0.119807 0.121187 0.122762 0.126864 0.130305 0.136150 0.136193 0.141096 0.145243 0.148727 0.151111 0.155668 0.157351 0.166310 0.173379 0.177657 0.180524 0.190982 0.197828 0.200044 0.201791 0.214459 0.218781 0.219924 0.221324 0.228159 0.240730 0.245782 0.247929 0.250147 0.254196 0.267754 0.268502 0.273995 0.278740 0.279595 0.279698 0.301449 0.310310 0.314581 0.317869 0.322905 0.328442 0.330408 0.338439 0.339069 0.342839 0.345090 0.348850 0.349414 0.356449 0.358595 0.361870 0.380305 0.384875 0.385192 0.394003 0.396130 0.397109 0.400697 0.404199 0.405987 0.416529 0.419757 0.420023 0.432105 0.438950 0.439751 0.449486 0.460421 0.463346 0.463678 0.473048 0.480445 0.482781 0.499001 0.499214 0.506023 0.517099 0.518147 0.520811 0.528191 0.547988 0.558544 0.579805 0.585911 0.600880 0.601688 0.610107 0.616638 0.619896 0.624929 0.624994 0.647983 0.648983 0.654090 0.700636 0.702116 0.714659 0.720163 0.735209 0.743195 0.774035 0.775890 0.809839 0.826602 0.849846 0.858640 0.872747 0.883973 0.897824 0.902671 0.921597 0.925122 0.934762 0.939657 0.945647 0.954100 0.976006 0.980908 0.995320 0.998530 1.012086 1.015254 1.040106 1.042688 1.048742 1.050146 1.060262 1.123837 1.127594 1.131770 1.134760 1.151099 1.157321 1.173739 1.183318 1.191434 1.236552 1.243085 1.258461 1.280266 1.325314 1.329298 1.362614 1.364932 1.406867 1.450058 1.468488 1.485992 1.486200 1.568670 1.593185 22.307365 22.334470 22.473980 22.519721 22.535430 22.547028 22.547111 22.547672 22.555513 22.586789 22.604576 22.617047 22.619845 22.665663 22.672004 22.674119 22.675192 22.686925 22.767064 22.768312 31.484781 31.493319 31.532889 31.545391 22.047557 22.047557 22.047805 22.047812 15.957970 15.957970 15.957811 15.948100 15.948124 15.954614 15.954617 15.957530 15.957822 15.955654 15.955787 15.955153 15.955168 15.955644 15.955655 15.955335 15.955313 15.954438 15.954441 15.956836 1.682871 1.830644 2.220580 2.166376 1.501052 1.526186 1.487394 1.509764 1.640269 1.606942 1.609177 1.670454 1.611017 1.514126 1.578555 1.403419 1.443140 1.516724 1.541422 1.452381 1.220991 1.181222 1.065129 1.208558 1.138856 1.344272 1.081910 1.345030 1.427921 1.240285 1.323159 1.418931 1.407445 1.243293 1.194237 1.196525 1.161016 1.201170 1.434941 1.019442 1.010004 1.313203 1.472914 1.460793 1.584427 1.533831 1.386561 1.322994 1.697859 1.639464 1.520650 1.473241 1.532137 1.455372 1.136992 1.136222 1.188187 1.195408 1.873528 1.651491 1.438161 1.412718 1.397574 1.402979 1.825375 1.857893 1.774732 1.785797 1.474360 1.380509 1.525866 1.452547 1.282188 1.376832 1.385700 1.422974 1.393045 1.398722 1.596386 1.197320 1.381837 1.169269 1.372011 1.205614 1.295184 1.363101 1.483971 1.490970 1.340423 1.404431 1.441144 1.433465 1.480174 1.491584 1.577579 1.616334 1.250841 1.716014 0.982915 1.353180 1.591291 1.097984 1.702404 1.622445 1.371553 1.317456 1.399824 1.462050 1.284976 1.407909 1.442612 1.322514 1.622845 1.439868 1.344339 1.549246 1.429280 1.480165 1.517117 1.427350 1.593335 1.766246 1.616298 1.505925 2.048168 2.215419 2.039775 1.883576 1.646352 1.569306 1.715349 1.637815 1.692272 1.602399 1.621004 2.060672 1.470734 1.961765 2.337071 1.784702 1.719890 2.011233 2.019380 1.733940 1.788568 1.899991 2.184558 1.930036 1.794144 1.693567 1.687027 1.626117 1.920452 1.645212 2.110869 2.065736 1.923927 1.807646 2.001584 1.899198 1.852174 1.869473 2.236340 2.157515 2.247287 2.324713 2.243321 2.715449 3.408593 2.207656 2.069976 1.892216 1.968796 1.717337 1.959175 1.988672 2.181798 2.832841 2.640281 2.376793 2.200726 3.559869 3.344275 2.415827 2.714632 2.976791 3.036552 2.691279 2.944634 2.870995 2.883452 2.881021 2.755147 2.853795 2.928841 2.923784 2.759590 3.025315 2.969339 3.244244 3.196638 3.022646 2.981482 2.754281 3.128475 3.066861 2.909941 2.964020 2.712961 2.613518 2.745027 2.655169 2.592811 2.814097 2.842488 2.629002 2.618950 3.032880 2.757635 2.785754 2.765178 2.768250 2.904211 3.518613 3.416088 3.683837 3.187758 3.053986 2.923329 2.905212 4.122026 3.789187 57.407600 57.408025 57.406756 57.416730 57.412029 57.406243 57.406589 57.408251 57.403895 57.406878 57.397720 57.401576 57.401835 57.384795 57.386224 57.390320 57.396666 57.388713 57.380887 57.381032 80.060774 80.059223 80.073132 80.070934 9.864936325435D+02 PT10478.400S 2018-02-24T02:44:32.000+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 38 39 40 41 42 43 44 N N N N 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 H H H H H H -0.098292 -0.098295 0.028020 0.028022 -0.359076 -0.396762 -0.396774 -0.412848 -0.197902 -0.197887 0.387650 0.387602 -0.241420 -0.241413 -0.369636 -0.369635 -0.405326 -0.405338 -0.237660 -0.237658 -0.237493 -0.237489 -0.240485 -0.240493 0.226242 0.219041 0.219422 0.251567 0.251569 0.219434 0.224814 0.202589 0.259188 0.259203 0.266191 0.266218 0.258754 0.258751 0.233986 0.233987 0.234165 0.234165 0.235651 0.235651 0.00000 -9.99092 -9.96872 -9.95271 -9.95269 -9.93434 -9.93433 -9.93288 -9.93288 -9.91808 -9.91808 -9.91780 -9.91780 -9.91756 -9.91755 -9.91736 -9.91735 -9.91558 -9.91557 -9.90717 -0.90075 -0.86230 -0.84256 -0.83498 -0.79217 -0.78743 -0.73949 -0.71387 -0.71293 -0.68614 -0.68597 -0.66035 -0.65932 -0.60351 -0.59977 -0.56392 -0.56199 -0.54844 -0.54363 -0.52124 -0.49202 -0.48844 -0.48129 -0.46986 -0.45672 -0.45104 -0.43094 -0.42579 -0.42176 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0.92411 0.78886 0.23734 0.13286 0.21521 1.17468 0.81361 0.78780 0.36690 0.78120 0.92401 0.78889 0.23711 0.13296 0.21523 1.17438 0.81402 0.75171 0.55820 0.94315 0.90801 0.76369 0.17448 0.04851 0.23490 1.17438 0.81402 0.75171 0.55820 0.94316 0.90800 0.76369 0.17441 0.04860 0.23490 1.17438 0.81400 0.75096 0.57775 0.90313 0.94575 0.76600 0.04715 0.18202 0.23153 1.17438 0.81400 0.75096 0.57773 0.90312 0.94579 0.76596 0.04717 0.18215 0.23152 1.17442 0.81413 0.75472 0.52983 0.90562 0.93656 0.76179 -0.03518 0.15669 0.23403 1.17442 0.81413 0.75472 0.52983 0.90562 0.93657 0.76178 -0.03523 0.15672 0.23404 1.17441 0.81412 0.75520 0.52863 0.92931 0.91154 0.76288 0.14770 -0.03058 0.23800 1.17441 0.81412 0.75521 0.52862 0.92932 0.91155 0.76286 0.14766 -0.03055 0.23801 1.17443 0.81415 0.75608 0.53807 0.91871 0.92174 0.76012 0.07307 0.05547 0.22552 1.17443 0.81415 0.75608 0.53807 0.91874 0.92173 0.76010 0.07313 0.05538 0.22554 0.50690 0.27860 0.51866 0.26481 0.50995 0.27402 0.51519 0.23128 0.51519 0.23128 0.50996 0.27403 0.51099 0.26389 0.51112 0.28763 0.50670 0.22988 0.50670 0.22992 0.51233 0.22259 0.51232 0.22258 0.51337 0.23163 0.51337 0.23163 0.51583 0.25429 0.51583 0.25428 0.51543 0.25337 0.51543 0.25337 0.51550 0.25230 0.51550 0.25230 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 38 39 40 41 42 43 44 N N N N 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 H H H H H H -0.091070 -0.091127 -0.004874 -0.004879 -0.348216 -0.397927 -0.397897 -0.404214 -0.187200 -0.187189 0.369614 0.369717 -0.222516 -0.222402 -0.371047 -0.371057 -0.392651 -0.392780 -0.232597 -0.232595 -0.231221 -0.231207 -0.237362 -0.237359 0.214498 0.216527 0.216031 0.253533 0.253531 0.216006 0.225118 0.201250 0.263420 0.263375 0.265085 0.265095 0.254994 0.255003 0.229888 0.229891 0.231203 0.231207 0.232200 0.232200 0.00000 5.21143456e-04 -2.44735821e+00 -2.98081903e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0013 -6.2206 -0.7576 6.2665 -130.1732 -159.9509 -139.1583 0.0033 0.0022 -3.5498 12.9209 -16.8567 3.9358 0.0033 0.0022 -3.5498 0.0123 -158.4536 -14.4930 0.0308 -102.0438 11.8955 0.0002 9.4074 -29.6830 0.0036 -10122.5154 -2743.0530 -656.8146 1.1766 0.1223 1.1731 -105.3102 0.0285 -111.7246 -2376.7628 -2213.6057 -536.9155 -55.0040 0.0113 0.4174 0 -991.7156898 4.865E-9 2.159E-5 9.6063886,-12.5325714,2.9261828,0.0024508,0.001624,-2.6392196 C01 [X(C20H20N4)] 0.0005211 -2.4473582 -0.2980819 @ -0.000010033 0.000017570 -0.000009502 0.000032437 -0.000022686 -0.000008844 0.000042107 0.000009865 0.000017036 0.000049667 0.000005175 -0.000006624 -0.000013116 -0.000012826 0.000045101 0.000007670 0.000016113 0.000014787 -0.000009078 0.000021810 0.000006221 -0.000001541 -0.000049975 -0.000010982 0.000127204 -0.000039318 0.000001091 -0.000018678 0.000036724 -0.000014237 -0.000044190 0.000010688 -0.000024617 0.000016894 0.000029732 -0.000011489 -0.000098878 0.000016893 -0.000008996 -0.000086514 -0.000026562 0.000024117 -0.000015703 0.000007666 -0.000011637 0.000027699 0.000008526 -0.000015094 0.000011082 0.000008509 0.000019284 -0.000019129 0.000013836 0.000020921 -0.000005064 -0.000018490 -0.000000558 0.000002507 -0.000014895 -0.000000095 0.000010152 0.000008133 0.000001065 -0.000008338 0.000004595 0.000000613 0.000003941 -0.000003310 -0.000004361 -0.000004490 -0.000003677 -0.000003744 -0.000000124 0.000003452 -0.000002910 -0.000000248 0.000010934 -0.000004950 -0.000005623 -0.000010885 -0.000007008 -0.000000142 -0.000011909 0.000004202 0.000001195 -0.000011488 0.000005572 0.000005037 -0.000009141 -0.000001917 -0.000000495 0.000013532 0.000000049 0.000000669 0.000007751 0.000008186 -0.000011532 -0.000001620 0.000005994 0.000016211 -0.000012759 0.000002257 -0.000000877 -0.000001731 -0.000001114 0.000000832 -0.000001688 -0.000000701 -0.000006542 0.000006103 -0.000003456 0.000003053 -0.000002662 -0.000004241 0.000001924 0.000000974 -0.000007275 -0.000000848 0.000001720 -0.000007198 0.000001645 -0.000002232 0.000001192 -0.000000963 -0.000001653 0.000000907 0.000001453 -0.000000224 -0.000003400 -0.000001234 -0.000000567 -0.000003643 296.2407999999998 AuxInfo=1/0/N:23,24,19,21,20,22,8,15,17,16,18,6,7,13,14,5,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,15.2,17.3,18.3,21.1,22.1/rA:44NNN1N1CCCCCCC3C3C2C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s6s7;s1;s2;s9;s10;s3s9;s4s10;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000256511 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H20N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2407999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,8,15,17,16,18,6,7,13,14,5,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,15.2,17.3,18.3,21.1,22.1/rA:44NNN1N1CCCCCCC3C3C2C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s6s7;s1;s2;s9;s10;s3s9;s4s10;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26279.inp" -scrdir="/scratch/" chk=000256511-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 000256511 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 14 14 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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 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| 0.000136 0.000038 0.029678 0.008373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.540537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1869.3061183149 280 656 280 84 84 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 44 44 44 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 0 0 0 0 0 0 0 296.2407999999998 AuxInfo=1/0/N:23,24,19,21,20,22,8,15,17,16,18,6,7,13,14,5,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,15.2,17.3,18.3,21.1,22.1/rA:44NNN1N1CCCCCCC3C3C2C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s6s7;s1;s2;s9;s10;s3s9;s4s10;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419971 0.000000 3.498717 5.191519 0.000000 5.193992 3.499892 6.082545 0.000000 1.481093 1.481090 3.834992 3.837372 0.000000 1.487859 2.889850 3.781771 5.453875 2.455952 0.000000 2.889862 1.487857 5.451532 3.782722 2.455954 2.536206 0.000000 2.467363 2.467352 5.183923 5.185372 2.885876 1.540482 1.540483 0.000000 1.482518 3.752915 2.693453 6.095005 2.475667 2.504816 4.327998 3.827026 0.000000 3.752914 1.482509 6.092141 2.693615 2.475683 4.328003 2.504831 3.827016 4.911844 0.000000 2.504386 4.874722 3.603851 7.547654 3.822696 3.082235 5.275538 4.382663 1.540259 6.154171 0.000000 4.874726 2.504392 7.544892 3.602554 3.822724 5.275502 3.082187 4.382594 6.154204 1.540258 7.227759 0.000000 2.481339 4.457826 1.193976 5.993204 3.064471 3.026408 4.851089 4.473836 1.501861 5.485783 2.524485 6.880167 0.000000 4.457791 2.481311 5.989807 1.193979 3.064401 4.851130 3.026500 4.473910 5.485681 1.501865 6.880081 2.524512 5.667457 0.000000 2.949175 4.993043 4.961189 8.088771 4.262376 3.526345 5.426575 4.448524 2.536573 6.275479 1.417473 7.105763 3.827613 7.257163 0.000000 4.993062 2.949193 8.086476 4.960232 4.262455 5.426471 3.526194 4.448330 6.275590 2.536593 7.105810 1.417472 7.257296 3.827643 6.707884 0.000000 3.715182 6.133705 3.630548 8.547989 5.003373 3.989852 6.393967 5.400647 2.589531 7.419761 1.413915 8.552307 2.877479 8.004019 2.446039 8.485809 0.000000 6.133718 3.715196 8.544941 3.627978 5.003375 6.393982 3.989878 5.400667 7.419769 2.589509 8.552313 1.413914 8.004068 2.877490 8.485794 2.446035 9.843003 0.000000 4.311879 6.312648 6.027730 9.474987 5.660565 4.661326 6.633724 5.501036 3.844617 7.610936 2.452621 8.336915 4.975938 8.633805 1.410978 7.804691 2.824924 9.718126 0.000000 6.312684 4.311909 9.472722 6.026167 5.660648 6.633627 4.661185 5.500852 7.611071 3.844631 8.337000 2.452620 8.633937 4.975963 7.804759 1.410978 9.718163 2.824922 8.784122 0.000000 4.869900 7.250459 4.993267 9.872683 6.239774 5.023262 7.447975 6.297757 3.881767 8.580886 2.451603 9.601382 4.291095 9.272869 2.823197 9.378069 1.414484 10.925141 2.444570 10.521829 0.000000 7.250492 4.869928 9.869752 4.990460 6.239799 7.447980 5.023261 6.297755 8.580935 3.881754 9.601430 2.451604 9.272932 4.291105 9.378114 2.823198 10.925165 1.414484 10.521848 2.444571 11.923008 0.000000 5.114906 7.331816 6.045645 10.291638 6.519357 5.309376 7.556995 6.345942 4.375700 8.669055 2.836817 9.511063 5.166614 9.555913 2.450120 9.082296 2.451407 10.873937 1.415568 10.107584 1.412562 11.745035 0.000000 7.331857 5.114939 10.289048 6.043316 6.519415 7.556950 5.309302 6.345850 8.669158 4.375700 9.511145 2.836818 9.556012 5.166631 9.082378 2.450120 10.873976 2.451405 10.107621 1.415569 11.745036 1.412562 11.402367 0.000000 2.156613 2.156614 3.274252 3.277304 1.127493 2.747965 2.747965 3.311015 2.840589 2.840660 4.305611 4.305656 2.838353 2.838334 5.019090 5.019164 5.274847 5.274859 6.403307 6.403372 6.608316 6.608334 7.093959 7.094000 0.000000 2.114154 2.114156 4.142038 4.144282 1.106069 3.405108 3.405111 3.881712 2.635179 2.635175 3.985811 3.985866 3.327958 3.327809 4.357099 4.357276 5.201209 5.201201 5.757385 5.757568 6.421853 6.421892 6.659586 6.659705 1.808564 0.000000 2.157923 3.341711 3.203942 5.162080 2.759368 1.117948 2.841291 2.187746 2.855709 4.622743 3.614947 5.701967 2.786520 4.797149 4.365196 6.090977 4.258124 6.679257 5.479164 7.324723 5.396923 7.823240 5.926619 8.111690 2.574322 3.759481 0.000000 2.115019 3.870444 4.068012 6.555407 3.398952 1.103010 3.496910 2.187702 2.681190 5.339949 2.662304 6.202335 3.274858 5.944100 3.012047 6.180239 3.378572 7.358770 3.918360 7.313745 4.208421 8.335368 4.441083 8.320412 3.750115 4.215838 1.794759 0.000000 3.870461 2.115021 6.553039 4.067955 3.398954 3.496914 1.103010 2.187708 5.339960 2.681179 6.202388 2.662215 5.944066 3.274957 6.180371 3.011808 7.358762 3.378599 7.313870 3.918135 8.335369 4.208407 8.320473 4.440961 3.750113 4.215842 3.860299 4.341825 0.000000 3.341708 2.157919 5.159378 3.205231 2.759357 2.841283 1.117947 2.187745 4.622689 2.855776 5.701975 3.614929 4.797056 2.786683 6.091059 4.365076 6.679222 4.258168 7.324816 5.479030 7.823229 5.396921 8.111737 5.926539 2.574309 3.759471 2.690280 3.860293 1.794760 0.000000 2.753585 2.753571 5.892266 5.893392 3.319021 2.172328 2.172328 1.104575 4.084515 4.084465 4.390521 4.390429 5.026204 5.026238 4.100357 4.100133 5.508061 5.508068 5.036686 5.036490 6.237711 6.237710 6.040174 6.040087 4.017546 4.128467 3.095638 2.477912 2.477920 3.095638 0.000000 3.424583 3.424575 5.671428 5.672730 3.870221 2.175039 2.175040 1.105786 4.660373 4.660380 5.087314 5.087238 5.112497 5.112620 5.196159 5.195914 5.922056 5.922089 6.102352 6.102095 6.733107 6.733096 6.817731 6.817591 4.095678 4.915619 2.475433 2.553346 2.553352 2.475438 1.793151 0.000000 2.086894 3.895556 3.187801 6.113653 2.581375 3.419763 4.799452 4.551724 1.110971 4.816233 2.154872 6.079540 2.098825 5.453844 2.871513 6.183819 3.202218 7.366432 4.172069 7.528888 4.407838 8.528773 4.800760 8.604156 3.047272 2.251974 3.804300 3.700884 5.754115 5.147957 4.704892 5.494980 0.000000 3.895561 2.086891 6.110973 3.188373 2.581434 4.799464 3.419777 4.551701 4.816265 1.110970 6.079485 2.154874 5.454052 2.098807 6.183603 2.871578 7.366441 3.202162 7.528631 4.172117 8.528708 4.407801 8.603976 4.800763 3.047426 2.252017 5.148042 5.754099 3.700856 3.804387 4.704802 5.494975 4.471233 0.000000 2.652932 4.280917 5.348407 7.549275 3.775485 3.402260 4.837959 4.019500 2.700365 5.495736 2.169484 6.198472 4.165245 6.617007 1.095502 5.699995 3.431852 7.595479 2.186100 6.764194 3.918448 8.424429 3.448476 8.067255 4.703201 3.813236 4.382548 3.138080 5.486403 5.635232 3.515811 4.890314 2.855814 5.386179 0.000000 4.280929 2.652942 7.547354 5.348199 3.775593 4.837800 3.402050 4.019212 5.495882 2.700400 6.198520 2.169483 6.617175 4.165279 5.699970 1.095502 7.595491 3.431850 6.764080 2.186100 8.424362 3.918448 8.067132 3.448476 4.703301 3.813490 5.635107 5.486204 3.137777 4.382387 3.515459 4.889968 5.386482 2.855925 4.664612 0.000000 4.033954 6.411511 2.918795 8.423737 5.163399 4.239995 6.633635 5.749609 2.810463 7.635848 2.179895 8.884043 2.491802 8.023131 3.441383 8.982339 1.096097 10.110109 3.921006 10.272335 2.177817 11.273940 3.442094 11.351828 5.201611 5.389376 4.222457 3.766493 7.664463 6.740757 6.048380 6.207564 3.437850 7.596372 4.337544 8.166074 0.000000 6.411510 4.033955 8.420426 2.915596 5.163363 6.633689 4.240085 5.749700 7.635802 2.810422 8.884017 2.179892 8.023138 2.491793 8.982294 3.441380 10.110092 1.096100 10.272284 3.921006 11.273912 2.177820 11.351786 3.442096 5.201592 5.389285 6.740839 7.664517 3.766613 4.222581 6.048450 6.207703 7.596258 3.437752 8.166019 4.337540 10.262386 0.000000 4.971058 6.704650 7.041832 10.023624 6.245811 5.314189 7.032342 5.910483 4.710259 7.954164 3.443576 8.503613 5.951982 9.101010 2.174281 7.799525 3.920649 9.884306 1.095732 8.641317 3.438693 10.561763 2.181060 10.006432 7.096584 6.305807 6.236250 4.598855 7.580584 7.835350 5.262159 6.505816 4.945013 7.864409 2.518138 6.734650 5.016732 10.535809 0.000000 6.704693 4.971090 10.021664 7.040492 6.245915 7.032210 5.314010 5.910238 7.954341 4.710280 8.503727 3.443576 9.101168 5.952010 7.799625 2.174281 9.884357 3.920647 8.641334 1.095732 10.561746 3.438693 10.006398 2.181060 7.096662 6.306043 7.835218 7.580414 4.598582 6.236075 5.261896 6.505470 7.864754 4.945083 6.734815 2.518140 10.535871 5.016732 8.364168 0.000000 5.813870 8.218217 5.412194 10.682099 7.158219 5.869235 8.355026 7.184629 4.762543 9.547779 3.441125 10.611642 4.911395 10.155514 3.918686 10.434258 2.175776 11.914710 3.439400 11.588493 1.095503 12.939284 2.178875 12.795069 7.421166 7.357344 6.104956 5.031898 9.265615 8.647371 7.193207 7.529122 5.295056 9.506468 5.013880 9.495796 2.501028 12.219998 4.347049 11.640690 0.000000 8.218251 5.813898 10.679012 5.408939 7.158230 8.355058 5.869267 7.184672 9.547810 4.762522 10.611688 3.441126 10.155555 4.911396 10.434314 3.918685 11.914735 2.175776 11.588535 3.439401 12.939296 1.095502 12.795089 2.178875 7.421167 7.357349 8.647405 9.265647 5.031937 6.104986 7.193255 7.529173 9.506493 5.294997 9.495872 5.013880 12.220020 2.501033 11.640737 4.347049 13.941539 0.000000 6.176785 8.345579 7.067907 11.363605 7.588328 6.301813 8.527706 7.260241 5.471224 9.688206 3.932474 10.465819 6.232911 10.611823 3.443228 9.957837 3.444612 11.830999 2.182812 10.912847 2.179842 12.646375 1.095657 12.231241 8.179765 7.723666 6.924389 5.376598 9.242135 9.108311 6.887373 7.664238 5.870824 9.625912 4.356432 8.926784 4.346791 12.347475 2.515103 10.732450 2.512675 13.702716 0.000000 8.345629 6.176823 11.361061 7.065402 7.588393 8.527659 6.301736 7.260146 9.688326 5.471224 10.465922 3.932475 10.611926 6.232927 9.957954 3.443228 11.831051 3.444612 10.912919 2.182813 12.646391 2.179843 12.231265 1.095658 8.179805 7.723799 9.108256 9.242073 5.376475 6.924298 6.887290 7.664083 9.626121 5.870828 8.926950 4.356433 12.347522 4.346794 10.732529 2.515102 13.702703 2.512677 13.015112 0.000000 C20H20N4 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 0 0 0 0 0 0 0 296.2407999999998 AuxInfo=1/0/N:23,24,19,21,20,22,8,15,17,16,18,6,7,13,14,5,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,15.2,17.3,18.3,21.1,22.1/rA:44NNN1N1CCCCCCC3C3C2C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s6s7;s1;s2;s9;s10;s3s9;s4s10;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4875729 0.1144082 0.0990069 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= 17020 NPrTT= 87300 LenC2= 14311 LenP2D= 44964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.54D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 265 265 267 267 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -991.415788976993 -991.419448349599 -0.003659372606 -991.559983369986 -0.140535020387 -991.245715704480 0.314267665507 -991.697942145660 -0.452226441180 -991.715018186642 -0.017076040982 -991.715402755205 -0.000384568563 -991.715456735122 -0.000053979917 -991.715462879106 -0.000006143985 -991.715639826173 -0.000176947067 -991.715646422735 -0.000006596562 -991.715641123664 0.000005299071 -991.715647039832 -0.000005916168 -991.715647267060 -0.000000227228 -991.715647271387 -0.000000004327 -991.715647271702 -0.000000000315 -991.715647271727 -0.000000000025 -991.715647271798 -0.000000000071 -991.715647272 18 9.864939935117e+02 -6.041685842365e+03 2.194170083267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 4.79D+02 7.74D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.45D+02 3.24D+00. 132 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.43D+00 8.78D-02. 132 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.41D-03 4.75D-03. 85 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 2.32D-07 3.76D-05. 7 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 2.40D-11 3.37D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 4.87D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 622 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.343 -0.024 253.477 -0.007 1.211 135.222 460.404 -0.115 531.269 -0.034 19.929 229.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7276.400S 2018-02-24T03:15:04.000+01:00 -14.02313 -14.02311 -14.02193 -14.02189 -9.99092 -9.99091 -9.96872 -9.95271 -9.95269 -9.93433 -9.93432 -9.93288 -9.93288 -9.91807 -9.91807 -9.91780 -9.91779 -9.91755 -9.91755 -9.91735 -9.91734 -9.91557 -9.91556 -9.90717 -0.90074 -0.86230 -0.84257 -0.83498 -0.79217 -0.78743 -0.73949 -0.71387 -0.71293 -0.68613 -0.68596 -0.66035 -0.65932 -0.60351 -0.59977 -0.56392 -0.56199 -0.54844 -0.54363 -0.52124 -0.49202 -0.48844 -0.48129 -0.46986 -0.45672 -0.45104 -0.43094 -0.42579 -0.42176 -0.41368 -0.40715 -0.40254 -0.39769 -0.39321 -0.38562 -0.38309 -0.38064 -0.37341 -0.37016 -0.33593 -0.33258 -0.32619 -0.32344 -0.32229 -0.31648 -0.31533 -0.31250 -0.30908 -0.30748 -0.30677 -0.30174 -0.29982 -0.29600 -0.29519 -0.23834 -0.23826 -0.23585 -0.23524 -0.20146 -0.19680 -0.05767 -0.05461 -0.05013 -0.05007 -0.02783 -0.02448 -0.01896 -0.01715 0.05242 0.05785 0.07254 0.07625 0.08192 0.08725 0.08997 0.09295 0.10549 0.10836 0.11685 0.11980 0.12119 0.12276 0.12687 0.13031 0.13615 0.13620 0.14109 0.14525 0.14872 0.15111 0.15567 0.15735 0.16631 0.17338 0.17767 0.18053 0.19100 0.19784 0.20007 0.20179 0.21446 0.21879 0.21993 0.22132 0.22817 0.24074 0.24579 0.24792 0.25014 0.25421 0.26776 0.26850 0.27402 0.27875 0.27964 0.27973 0.30145 0.31031 0.31458 0.31787 0.32291 0.32846 0.33040 0.33843 0.33907 0.34285 0.34507 0.34884 0.34941 0.35643 0.35858 0.36187 0.38030 0.38493 0.38525 0.39400 0.39615 0.39711 0.40069 0.40420 0.40600 0.41653 0.41975 0.42003 0.43211 0.43896 0.43976 0.44949 0.46041 0.46336 0.46368 0.47306 0.48046 0.48279 0.49901 0.49922 0.50602 0.51713 0.51813 0.52085 0.52821 0.54799 0.55856 0.57984 0.58591 0.60089 0.60169 0.61011 0.61664 0.61990 0.62495 0.62501 0.64794 0.64895 0.65408 0.70065 0.70213 0.71466 0.72017 0.73522 0.74322 0.77403 0.77591 0.80983 0.82663 0.84989 0.85866 0.87274 0.88398 0.89781 0.90268 0.92161 0.92512 0.93477 0.93967 0.94566 0.95410 0.97602 0.98092 0.99533 0.99855 1.01210 1.01526 1.04009 1.04271 1.04875 1.05015 1.06026 1.12384 1.12761 1.13178 1.13476 1.15111 1.15733 1.17375 1.18330 1.19143 1.23657 1.24309 1.25845 1.28026 1.32532 1.32930 1.36261 1.36494 1.40689 1.45007 1.46847 1.48599 1.48620 1.56867 1.59320 22.30737 22.33448 22.47398 22.51972 22.53543 22.54704 22.54712 22.54768 22.55551 22.58679 22.60458 22.61705 22.61985 22.66567 22.67201 22.67413 22.67520 22.68693 22.76707 22.76832 31.48478 31.49332 31.53290 31.54540 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 38 39 40 41 42 43 44 N N N N 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 H H H H H H -0.091003 -0.091060 -0.004862 -0.004868 -0.348145 -0.398059 -0.398029 -0.404220 -0.187131 -0.187120 0.369699 0.369802 -0.222511 -0.222396 -0.371028 -0.371037 -0.392709 -0.392838 -0.232713 -0.232711 -0.231158 -0.231145 -0.237387 -0.237383 0.214402 0.216491 0.216051 0.253560 0.253558 0.216027 0.225130 0.201266 0.263382 0.263338 0.265064 0.265073 0.254996 0.255005 0.229931 0.229935 0.231189 0.231193 0.232212 0.232211 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 24 N N N N C C C C C C C C C C C C C C C C C C C C -0.091003 -0.091060 -0.004862 -0.004868 0.082747 0.071552 0.071556 0.022177 0.076252 0.076218 0.369699 0.369802 -0.222511 -0.222396 -0.105964 -0.105964 -0.137713 -0.137834 -0.002781 -0.002776 0.000031 0.000048 -0.005175 -0.005172 0.00000 1.14735507e-03 -2.46485428e+00 -4.03621288e-02 2.93342872e+02 -2.39890293e-02 2.53476715e+02 -6.93581544e-03 1.21128640e+00 1.35221716e+02 -9.0656 -5.0917 -0.0006 -0.0005 -0.0003 4.0052 18.8116 26.1927 26.4383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7353 26.1300 26.4148 28.0934 64.9357 64.9563 93.9880 99.9335 101.6627 118.4081 161.9466 165.2807 194.8561 217.0333 231.1835 275.1290 291.8214 301.4284 314.5165 346.2758 371.0167 405.1316 405.3565 412.1785 426.6159 437.6197 448.2774 481.3801 486.5636 493.5717 615.5145 615.6483 617.8444 636.7884 664.4297 698.3577 703.6587 715.3351 737.1644 741.6643 772.1244 804.1573 826.3583 860.1117 861.0764 863.6849 894.7242 907.8038 915.4128 922.3829 936.2877 942.1679 960.1575 985.0579 985.3066 990.5316 990.7659 1001.1424 1001.4264 1020.6265 1027.7700 1030.5806 1040.0606 1077.4522 1082.3693 1088.9421 1090.7829 1124.9887 1153.8690 1172.9222 1173.1086 1183.2468 1184.5481 1187.3536 1188.5610 1193.6188 1197.0156 1226.7861 1248.4303 1249.7259 1295.6028 1308.9027 1309.8703 1321.0811 1321.7001 1325.4393 1348.7086 1358.2000 1374.9592 1383.2765 1383.6524 1407.9255 1436.9428 1437.0717 1448.9365 1469.8496 1470.9709 1480.1164 1481.4100 1482.0437 1595.1060 1595.2126 1613.1074 1613.3491 2166.1988 2166.4078 2775.8831 2881.4579 2886.3450 2960.9544 2960.9891 3009.1949 3019.0804 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