Gaussian 09 GINC-KIMIK2029 CBGUSER 000260482 EM64L-G09RevD.01 19-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 298.2367999999998 0 1 AuxInfo=1/0/N:21,24,19,20,22,23,7,15,16,17,18,6,9,12,13,8,10,11,14,4,5,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2/rA:45NN2N2NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s4s8;s10;s1;s2s3s5;s12;s12;s13;s13;s15;s16;s19s20;s17;s18;s22s23;s6;s6;s7;s7;s9;s9;s1;s15;s16;s4;s4;s17;s18;s19;s20;s21;s22;s23;s24;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20188.inp" -scrdir="/scratch/" chk=000260482.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 000260482 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 14 14 14 14 14 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 1 14.0030740 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 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 1.0078250 2 2 2 2 2 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 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 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 R47 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 9 13 31 10 14 11 14 11 34 35 14 44 45 7 8 25 26 9 27 28 10 11 29 30 12 15 16 17 18 19 32 20 33 22 36 23 37 21 38 21 39 40 24 41 24 42 43 1.4837 1.4207 1.0229 1.3632 1.386 1.3755 1.3822 1.3945 1.0064 1.0124 1.3859 1.0082 1.0092 1.5365 1.4978 1.1092 1.1115 1.5366 1.1053 1.1147 1.4087 1.4283 1.1148 1.1141 1.4878 1.4029 1.403 1.4106 1.4159 1.3966 1.0941 1.3977 1.0901 1.3951 1.0861 1.3925 1.0864 1.3989 1.0911 1.3986 1.0886 1.0885 1.3977 1.09 1.3998 1.0899 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 10 11 11 11 34 14 14 44 7 7 7 8 8 25 6 6 6 9 9 27 6 6 10 1 1 1 7 7 29 2 2 8 3 3 4 10 10 15 1 1 17 2 2 3 12 12 19 12 12 20 13 13 22 13 13 23 15 15 21 16 16 21 19 19 20 17 17 24 18 18 24 22 22 23 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 24 24 24 13 31 31 14 14 34 35 35 44 45 45 8 25 26 25 26 26 9 27 28 27 28 28 10 11 11 7 29 30 29 30 30 8 12 12 4 8 8 15 16 16 17 18 18 3 5 5 19 32 32 20 33 33 22 36 36 23 37 37 21 38 38 21 39 39 20 40 40 24 41 41 24 42 42 23 43 43 119.5409 112.2354 114.033 116.975 116.2193 118.836 117.7183 115.4767 118.9269 118.6556 117.4918 111.39 110.6929 109.7862 110.4763 109.8552 104.4168 112.7055 110.3268 109.0542 109.5672 109.9566 104.9415 122.2068 121.2052 116.5784 114.5009 108.7944 106.8894 109.731 110.6447 105.892 122.6887 114.49 122.8177 114.8403 122.4758 122.6052 120.1814 119.7541 120.0553 122.2761 118.0118 119.534 125.0212 117.4711 117.4481 119.8689 120.0137 120.1171 119.7528 119.8387 120.4042 119.6749 120.5002 119.8185 119.724 120.3053 119.9642 120.1162 119.689 120.1945 120.1809 119.7895 120.0282 120.022 119.9666 120.0108 120.8481 119.4132 119.7386 120.7418 119.5562 119.7019 119.4707 120.304 120.2249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 13 13 13 31 31 31 9 9 31 31 14 14 10 10 14 14 11 11 34 34 35 35 44 44 45 45 8 8 8 25 25 25 26 26 26 7 7 25 25 26 26 6 6 6 27 27 27 28 28 28 6 6 11 11 6 6 10 10 2 2 8 8 10 10 16 16 10 10 15 15 1 1 18 18 1 1 17 17 12 12 32 32 12 12 33 33 13 13 36 36 13 13 37 37 15 15 38 38 16 16 39 39 17 17 41 41 18 18 42 42 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 9 9 9 9 9 9 13 13 13 13 10 10 14 14 11 11 14 14 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 7 29 30 7 29 30 17 18 17 18 8 12 3 5 4 8 2 5 3 8 3 8 2 3 2 3 9 27 28 9 27 28 9 27 28 10 11 10 11 10 11 1 29 30 1 29 30 1 29 30 2 12 2 12 3 4 3 4 15 16 15 16 19 32 19 32 20 33 20 33 22 36 22 36 23 37 23 37 21 38 21 38 21 39 21 39 24 41 24 41 24 42 24 42 20 40 20 40 19 40 19 40 23 43 23 43 22 43 22 43 -71.7185 51.4435 165.373 65.7922 -171.0459 -57.1163 -22.8137 162.0627 -159.612 25.2644 -1.8615 178.816 2.073 -175.0406 175.6648 -1.1851 -0.5722 176.5421 158.835 -24.3197 11.2738 -171.8809 -167.8766 14.7868 -13.3149 169.3486 -177.8405 -55.0098 59.7515 -54.5036 68.3271 -176.9116 60.2507 -176.9185 -62.1573 -97.2245 83.9365 139.3152 -39.5238 24.6443 -154.1947 -74.1383 163.2055 46.7183 162.6071 39.9509 -76.5363 47.7612 -74.895 168.6178 -178.6138 0.6526 0.2758 179.5422 -179.765 3.6287 1.3334 -175.2728 -120.8614 58.0384 59.8171 -121.2831 179.4307 -0.7818 0.5342 -179.6783 -179.6685 -0.4199 -0.7673 178.4813 -174.3516 4.7241 0.7001 179.7758 174.3311 -4.7405 -0.9305 179.9978 -0.0279 179.7897 -179.8151 0.0025 0.4958 -179.9372 -178.7484 0.8185 -0.3477 179.7129 -179.4298 0.6308 0.8107 -179.2656 179.8855 -0.1908 -0.244 -179.9531 179.9393 0.2302 0.0088 179.7177 -179.5571 0.1518 0.2174 179.9904 -179.8434 -0.0704 -0.4521 179.7747 179.6243 -0.1489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15181 LenP2D= 47676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.84D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00280 0.00445 0.00693 0.00891 0.01139 0.01360 0.01443 0.01520 0.01556 0.01710 0.01776 0.01822 0.01855 0.01879 0.01921 0.01942 0.01955 0.02026 0.02042 0.02061 0.02080 0.02096 0.02104 0.02106 0.02107 0.02109 0.02114 0.02115 0.02117 0.02130 0.02137 0.02144 0.02158 0.02749 0.03795 0.03816 0.04706 0.04837 0.05312 0.05427 0.06366 0.08314 0.09650 0.09710 0.12289 0.13082 0.13475 0.15697 0.15939 0.15961 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16012 0.16019 0.16027 0.16137 0.21214 0.21965 0.21995 0.21998 0.21999 0.22083 0.22401 0.23356 0.23565 0.24353 0.24807 0.24966 0.24994 0.25009 0.25108 0.25352 0.25907 0.26651 0.28921 0.29283 0.32089 0.32151 0.32180 0.32337 0.32663 0.33127 0.33140 0.33710 0.34365 0.34522 0.34750 0.34804 0.34818 0.34841 0.34974 0.35013 0.35252 0.35270 0.35344 0.40236 0.40697 0.41344 0.41401 0.41640 0.41738 0.42579 0.43794 0.44394 0.45029 0.45277 0.45566 0.45653 0.45896 0.46030 0.46035 0.46196 0.46282 0.46497 0.46611 0.46935 0.47341 0.47761 0.49041 0.49219 0.51588 0.80423 RFO step: Lambda=-5.12583649D-07. 1 2 3 0.00190189 0.00000290 0.00000000 0.00000321 0.00000311 0.00000311 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 R47 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 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 2.76913 2.64472 1.92512 2.60449 2.58273 2.58158 2.58675 2.61583 1.91595 1.92315 2.60623 1.91912 1.91954 2.94020 2.87306 2.10387 2.08551 2.93499 2.09557 2.08942 2.69310 2.72318 2.09431 2.09346 2.83204 2.68386 2.68672 2.69745 2.70027 2.67035 2.06678 2.66509 2.06793 2.66807 2.06843 2.66007 2.07490 2.67069 2.07044 2.67535 2.07135 2.07126 2.67106 2.07209 2.67767 2.07197 2.06871 2.17953 2.05891 2.04268 2.04089 2.02190 2.13651 2.04838 2.09827 2.08362 2.07301 2.12593 2.00437 1.89449 1.88940 1.91156 1.91076 1.84660 1.96418 1.93397 1.90844 1.89645 1.91122 1.84576 2.18210 2.08780 2.01132 1.99870 1.90745 1.87929 1.91118 1.90429 1.85752 2.13271 1.98418 2.16585 2.00265 2.15403 2.12636 2.14903 2.06649 2.06700 2.13564 2.08327 2.06424 2.20509 2.03957 2.03852 2.10902 2.10192 2.07153 2.10856 2.06470 2.10987 2.09893 2.10331 2.08094 2.10769 2.08290 2.09259 2.09726 2.08167 2.10423 2.09830 2.08987 2.09500 2.08586 2.09801 2.09924 2.11597 2.07600 2.09121 2.10854 2.08039 2.09426 2.07098 2.10636 2.10585 -1.36794 0.78327 2.79414 1.70232 -2.42965 -0.41879 -0.02837 3.12326 -3.09923 0.05240 -0.02491 -3.13541 0.01251 -3.12946 3.09788 -0.02568 0.01226 -3.12897 3.13191 -0.02740 -0.01812 3.10576 3.13283 -0.00910 0.02864 -3.11329 3.09201 -1.06381 0.96399 -1.04545 1.08191 3.10971 0.95122 3.07859 -1.17680 -1.86979 1.34234 2.27685 -0.79420 0.25946 -2.81159 -1.14467 2.98931 0.96268 2.99002 0.84082 -1.18581 0.98178 -1.16743 3.08913 -3.06129 0.04592 0.01252 3.11973 3.09186 -0.03046 0.01411 -3.10820 -2.42961 0.67222 0.74375 -2.43760 3.12386 0.02347 0.02203 -3.07835 -3.13292 -0.00310 -0.02918 3.10064 -3.12521 0.01613 0.00645 -3.13539 3.12805 -0.01177 -0.00392 3.13945 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0.00008 -0.00001 0.00004 0.00033 0.00037 0.00012 0.00016 0.00037 0.00041 0.00024 0.00012 -0.00041 -0.00053 -0.00028 -0.00029 -0.00065 -0.00066 0.00009 0.00010 0.00004 0.00005 0.00003 0.00007 -0.00001 0.00003 -0.00021 -0.00024 -0.00010 -0.00013 2.76933 2.64473 1.92506 2.60435 2.58310 2.58170 2.58678 2.61598 1.91579 1.92301 2.60617 1.91896 1.91943 2.94038 2.87266 2.10378 2.08554 2.93499 2.09543 2.08955 2.69290 2.72335 2.09429 2.09354 2.83191 2.68374 2.68657 2.69738 2.70023 2.67019 2.06678 2.66498 2.06791 2.66793 2.06835 2.65997 2.07481 2.67057 2.07039 2.67519 2.07129 2.07121 2.67088 2.07204 2.67750 2.07192 2.06863 2.17922 2.05888 2.04292 2.04091 2.02218 2.13641 2.04848 2.09826 2.08347 2.07296 2.12630 2.00339 1.89469 1.88957 1.91195 1.91127 1.84634 1.96375 1.93354 1.90881 1.89631 1.91171 1.84595 2.18171 2.08818 2.01132 1.99856 1.90734 1.87963 1.91128 1.90435 1.85726 2.13290 1.98427 2.16552 2.00262 2.15383 2.12658 2.14872 2.06661 2.06717 2.13575 2.08317 2.06421 2.20478 2.03949 2.03891 2.10890 2.10208 2.07147 2.10845 2.06487 2.10980 2.09891 2.10329 2.08098 2.10769 2.08291 2.09258 2.09726 2.08139 2.10451 2.09828 2.08989 2.09500 2.08594 2.09803 2.09915 2.11601 2.07597 2.09119 2.10853 2.08038 2.09426 2.07100 2.10634 2.10585 -1.36784 0.78331 2.79400 1.70066 -2.43136 -0.42068 -0.02894 3.12339 -3.09805 0.05427 -0.02557 -3.13457 0.01335 -3.12749 3.09705 -0.02622 0.01201 -3.13035 3.13307 -0.02653 -0.01731 3.10628 3.13466 -0.00624 0.02486 -3.11604 3.09289 -1.06374 0.96427 -1.04459 1.08197 3.10997 0.95197 3.07853 -1.17665 -1.86951 1.34271 2.27727 -0.79370 0.25967 -2.81129 -1.14526 2.98888 0.96247 2.99038 0.84134 -1.18507 0.98171 -1.16733 3.08945 -3.06125 0.04432 0.01248 3.11805 3.09242 -0.02959 0.01477 -3.10723 -2.42817 0.67318 0.74670 -2.43512 3.12308 0.02338 0.02173 -3.07797 -3.13234 -0.00284 -0.02908 3.10042 -3.12462 0.01647 0.00636 -3.13575 3.12731 -0.01187 -0.00400 3.14001 -0.00017 -3.13417 3.10024 -0.03375 0.01489 -3.13281 -3.11429 0.02119 -0.00576 3.14140 3.13633 0.00031 0.00093 -3.13772 3.14009 0.00144 -0.01450 3.13959 3.11939 -0.00970 0.00720 3.13629 -3.12826 0.00083 0.00257 -3.13844 3.13854 -0.00247 -0.00015 3.14087 3.13848 -0.00369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000031 0.008543 0.001903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.895790e-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 R47 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 9 13 31 10 14 11 14 11 34 35 14 44 45 7 8 25 26 9 27 28 10 11 29 30 12 15 16 17 18 19 32 20 33 22 36 23 37 21 38 21 39 40 24 41 24 42 43 1.4654 1.3995 1.0187 1.3782 1.3667 1.3661 1.3688 1.3842 1.0139 1.0177 1.3792 1.0156 1.0158 1.5559 1.5204 1.1133 1.1036 1.5531 1.1089 1.1057 1.4251 1.441 1.1083 1.1078 1.4986 1.4202 1.4218 1.4274 1.4289 1.4131 1.0937 1.4103 1.0943 1.4119 1.0946 1.4076 1.098 1.4133 1.0956 1.4157 1.0961 1.0961 1.4135 1.0965 1.417 1.0964 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 9 9 13 10 11 11 11 34 14 14 44 7 7 7 8 8 25 6 6 6 9 9 27 6 6 10 1 1 1 7 7 29 2 2 8 3 3 4 10 10 15 1 1 17 2 2 3 12 12 19 12 12 20 13 13 22 13 13 23 15 15 21 16 16 21 19 19 20 17 17 24 18 18 24 22 22 23 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 24 24 24 13 31 31 14 14 34 35 35 44 45 45 8 25 26 25 26 26 9 27 28 27 28 28 10 11 11 7 29 30 29 30 30 8 12 12 4 8 8 15 16 16 17 18 18 3 5 5 19 32 32 20 33 33 22 36 36 23 37 37 21 38 38 21 39 39 20 40 40 24 41 41 24 42 42 23 43 43 124.8778 117.9669 117.0367 116.9346 115.8465 122.4128 117.3633 120.2221 119.3825 118.7745 121.807 114.8422 108.5462 108.2544 109.5241 109.4783 105.8027 112.5393 110.8081 109.3455 108.6586 109.5047 105.7543 125.0254 119.6221 115.2403 114.5173 109.2887 107.6753 109.5023 109.1078 106.4281 122.195 113.685 124.094 114.7432 123.4168 121.8317 123.1302 118.4014 118.4305 122.3629 119.3627 118.272 126.3426 116.8589 116.7985 120.8377 120.4312 118.6901 120.8114 118.2986 120.8865 120.2601 120.5107 119.2292 120.762 119.3411 119.8968 120.1643 119.2708 120.5635 120.2238 119.7409 120.0344 119.5111 120.2073 120.2777 121.2361 118.9458 119.8173 120.8102 119.1973 119.9922 118.6586 120.6853 120.6562 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 13 13 13 31 31 31 9 9 31 31 14 14 10 10 14 14 11 11 34 34 35 35 44 44 45 45 8 8 8 25 25 25 26 26 26 7 7 25 25 26 26 6 6 6 27 27 27 28 28 28 6 6 11 11 6 6 10 10 2 2 8 8 10 10 16 16 10 10 15 15 1 1 18 18 1 1 17 17 12 12 32 32 12 12 33 33 13 13 36 36 13 13 37 37 15 15 38 38 16 16 39 39 17 17 41 41 18 18 42 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 9 9 9 9 9 9 13 13 13 13 10 10 14 14 11 11 14 14 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 7 29 30 7 29 30 17 18 17 18 8 12 3 5 4 8 2 5 3 8 3 8 2 3 2 3 9 27 28 9 27 28 9 27 28 10 11 10 11 10 11 1 29 30 1 29 30 1 29 30 2 12 2 12 3 4 3 4 15 16 15 16 19 32 19 32 20 33 20 33 22 36 22 36 23 37 23 37 21 38 21 38 21 39 21 39 24 41 24 41 24 42 24 42 20 40 20 40 19 40 19 40 23 43 23 43 22 43 22 -78.377 44.8783 160.0924 97.5358 -139.2088 -23.9948 -1.6254 178.9496 -177.5727 3.0023 -1.427 -179.6457 0.7166 -179.3046 177.4954 -1.4712 0.7023 -179.2765 179.4453 -1.5699 -1.038 177.9468 179.498 -0.5212 1.6409 -178.3782 177.1592 -60.952 55.2323 -59.8999 61.9889 178.1733 54.5012 176.39 -67.4256 -107.1309 76.9105 130.4541 -45.5045 14.8661 -161.0925 -65.5848 171.2748 55.1573 171.3157 48.1753 -67.9422 56.2518 -66.8886 176.9939 -175.3991 2.6309 0.7171 178.7472 177.1503 -1.745 0.8086 -178.0868 -139.2066 38.5156 42.6137 -139.664 178.984 1.3449 1.2623 -176.3767 -179.5031 -0.1775 -1.6721 177.6536 -179.0614 0.9242 0.3696 -179.6448 179.2241 -0.6742 -0.2244 179.8773 -0.0325 -179.6176 177.6469 -1.9382 0.8537 -179.4991 -178.4544 1.1928 -0.3369 179.9801 179.6773 -0.0056 0.0399 -179.7851 179.9376 0.1127 -0.8145 179.9022 178.7652 -0.5181 0.4078 179.6906 -179.2384 0.0444 0.1451 -179.8234 179.8254 -0.1432 0.0037 179.9723 179.8273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2367999999998 AuxInfo=1/0/N:21,24,19,20,22,23,7,15,16,17,18,6,9,12,13,8,10,11,14,4,5,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2/rA:45NN2N2NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s4s8;s10;s1;s2s3s5;s12;s12;s13;s13;s15;s16;s19s20;s17;s18;s22s23;s6;s6;s7;s7;s9;s9;s1;s15;s16;s4;s4;s17;s18;s19;s20;s21;s22;s23;s24;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.501561 0.000000 6.902677 2.455607 0.000000 5.800789 4.177441 2.334101 0.000000 8.551513 2.369329 2.365766 4.699802 0.000000 3.212528 3.806804 3.823755 2.958624 5.635037 0.000000 2.540302 4.627310 4.543033 3.521258 6.343867 1.536494 0.000000 4.565532 2.432486 2.458014 2.476081 4.137425 1.497757 2.506535 0.000000 1.483667 6.068291 5.981076 4.614497 7.856366 2.558208 1.536559 3.881378 0.000000 5.164976 1.363177 2.799067 3.716579 3.599032 2.544964 3.433173 1.408720 4.797019 0.000000 5.645172 2.787034 1.375501 1.394452 3.602065 2.549514 3.316565 1.428300 4.681363 2.413509 0.000000 4.783916 2.398601 4.284264 5.012226 4.764888 3.013415 3.759173 2.543596 4.856095 1.487807 3.812507 0.000000 1.420652 6.786260 7.499192 6.709883 8.886042 4.090655 3.218436 5.207990 2.509576 5.527015 6.366347 4.912749 0.000000 7.210457 1.385985 1.382154 3.589272 1.385869 4.251099 5.023416 2.753403 6.516799 2.343763 2.341420 3.675299 7.622881 0.000000 3.999605 3.487219 5.156931 5.581540 5.765922 3.203679 3.391484 3.189050 4.284242 2.506079 4.522035 1.402912 3.796310 4.678663 0.000000 5.693660 2.996820 5.102849 5.988761 5.220412 4.060642 5.011365 3.615413 5.962759 2.500808 4.784996 1.403047 5.830604 4.317241 2.430709 0.000000 2.479569 7.131405 7.706222 6.966055 9.044487 4.718991 3.490601 5.656099 2.948217 5.989634 6.657511 5.531953 1.410596 7.859886 4.317389 6.614689 0.000000 2.431589 7.240357 8.318517 7.746954 9.480043 4.923782 4.360858 5.958757 3.773006 6.014417 7.252815 5.078169 1.415944 8.255634 3.912596 5.714359 2.442089 0.000000 4.306977 4.664863 6.514761 6.914359 6.950217 4.331210 4.446690 4.515900 5.000037 3.786516 5.884996 2.422814 3.806929 5.946020 1.396560 2.801144 4.448605 3.413407 0.000000 5.906115 4.313348 6.472965 7.245383 6.508582 4.994508 5.772640 4.824809 6.489527 3.783276 6.088591 2.422522 5.829632 5.668493 2.799360 1.397734 6.693487 5.376756 2.422917 0.000000 5.288557 4.999765 7.078642 7.647131 7.272490 5.108016 5.538229 5.191189 6.071161 4.284904 6.553498 2.797139 4.925081 6.363447 2.422341 2.423858 5.731508 4.292864 1.398882 1.398552 0.000000 3.740156 7.872719 8.681161 8.172268 9.773807 5.925995 4.745389 6.715000 4.338983 6.836568 7.746994 6.217625 2.425822 8.684656 4.872319 7.217592 1.395095 2.799362 4.716656 7.105949 5.966868 0.000000 3.707666 7.973462 9.225203 8.840950 10.176917 6.089236 5.411493 6.970697 4.929749 6.860586 8.260176 5.825064 2.428819 9.043218 4.525112 6.414971 2.801841 1.392495 3.772164 5.900169 4.623223 2.416258 0.000000 4.227159 8.270562 9.396038 9.037953 10.317850 6.527675 5.579491 7.312213 5.167612 7.239235 8.487839 6.356002 2.810278 9.245697 4.971580 7.133566 2.428919 2.427209 4.419095 6.752601 5.472423 1.397721 1.399823 0.000000 3.573490 4.514836 4.080949 2.680237 6.115480 1.109176 2.189864 2.153101 2.781365 3.366078 2.740166 3.948605 4.706878 4.747384 4.260092 4.819512 5.400964 5.574724 5.312091 5.766622 5.979934 6.696348 6.835636 7.329694 0.000000 2.917902 4.017770 4.576674 3.974990 6.111234 1.111533 2.180041 2.147013 2.812690 2.672988 3.424149 2.593030 3.740199 4.748886 2.735262 3.422146 4.637328 4.292568 3.624368 4.162714 4.248469 5.767089 5.497391 6.141437 1.754905 0.000000 3.457110 4.801583 4.216944 3.009223 6.154890 2.182304 1.105320 2.728746 2.172641 3.809153 3.056110 4.452804 4.082458 4.908121 4.195192 5.762209 4.055469 5.323782 5.353695 6.648492 6.477154 5.268576 6.287521 6.273006 2.589160 3.099705 0.000000 2.726020 4.380092 4.744224 4.227851 6.204521 2.172906 1.114659 2.749661 2.184633 3.244833 3.717047 3.324849 2.888600 4.958516 2.654113 4.654486 2.971107 3.927030 3.686360 5.305861 4.912690 4.038337 4.779861 4.833577 3.102375 2.521468 1.760546 0.000000 2.123623 6.787777 6.550822 5.121798 8.434120 3.498292 2.181829 4.667433 1.114794 5.591380 5.305384 5.703281 2.735617 7.147375 4.998897 6.890110 2.668124 4.128645 5.683377 7.394832 6.864747 4.017788 5.094327 5.060972 3.715716 3.873540 2.392235 2.623996 0.000000 2.098323 6.487394 6.137146 4.452426 8.183974 2.726255 2.193029 4.134924 1.114108 5.221095 4.774024 5.406541 3.391595 6.822250 5.054432 6.404669 3.967289 4.529208 5.790054 6.993451 6.721698 5.358826 5.781199 6.135990 2.484870 3.022097 2.637030 3.108302 1.778815 0.000000 1.022917 6.227318 6.781730 5.774539 8.370493 2.990265 2.838258 4.356790 2.096721 4.866949 5.534130 4.373172 2.061137 7.016194 3.770622 5.093873 3.330875 2.566013 4.004620 5.262172 4.769769 4.479345 3.948948 4.734319 3.290701 2.394376 3.869027 3.082835 2.992818 2.398424 0.000000 3.587568 3.727798 4.986079 5.201707 5.825421 2.962464 2.688261 3.049234 3.649841 2.719376 4.266246 2.168101 3.319867 4.705195 1.094067 3.422114 3.560311 3.775453 2.163492 3.893427 3.414525 4.189067 4.374875 4.563261 4.061035 2.808043 3.384440 1.746723 4.199620 4.546010 3.633966 0.000000 6.493568 2.859487 4.882282 5.956013 4.812962 4.461073 5.609935 3.803588 6.632659 2.706036 4.749304 2.163061 6.775324 4.035661 3.417077 1.090092 7.573536 6.720021 3.891086 2.164300 3.413819 8.243792 7.478831 8.207018 5.061214 3.933419 6.263232 5.390091 7.595875 6.950072 5.845782 4.320183 0.000000 5.114016 4.786955 3.229214 1.006371 5.577890 2.660486 2.957766 2.703952 3.832328 4.081559 2.076283 5.198776 6.097116 4.395190 5.556949 6.252929 6.340867 7.217341 6.832060 7.406336 7.658823 7.609248 8.346165 8.526851 2.242730 3.722903 2.393448 3.831787 4.276956 3.582928 5.177571 5.074963 6.358567 0.000000 6.728702 4.708930 2.477142 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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|45 H 1S|2S 1.15923 0.83104 0.82383 0.77827 1.03366 1.07177 0.97516 0.27065 0.25983 0.16519 1.15970 0.83035 0.87918 0.74745 0.90083 1.13365 0.90854 -0.05115 0.31006 0.26846 1.15967 0.83044 0.87667 0.73224 1.05875 0.95014 0.93963 0.24834 0.01372 0.30286 1.15912 0.83123 0.82479 0.75320 1.00579 0.95037 1.18617 0.19831 0.18052 0.52349 1.15909 0.83130 0.82623 0.72837 0.98623 0.98946 1.17503 0.20902 0.16441 0.50416 1.17421 0.81409 0.71534 0.71539 0.88733 0.91809 0.88675 0.13141 0.20801 0.13798 1.17429 0.81411 0.72577 0.61436 0.87422 0.90821 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1.17438 0.81411 0.75492 0.51399 0.91082 0.85744 0.85421 -0.02851 0.19416 0.18802 1.17438 0.81412 0.75424 0.52919 0.92267 0.85505 0.84428 0.10353 0.15748 0.11750 1.17439 0.81409 0.75513 0.52076 0.83514 0.84686 0.93580 0.09969 0.09773 0.14879 1.17439 0.81412 0.75598 0.50558 0.84351 0.85741 0.91962 0.15955 0.20115 -0.00519 1.17434 0.81419 0.75048 0.51264 0.85955 0.86310 0.91291 0.20041 0.14761 0.03909 0.51361 0.26783 0.51026 0.25578 0.51602 0.27602 0.51223 0.25641 0.51356 0.26865 0.51237 0.27317 0.50412 0.22036 0.51930 0.25262 0.51656 0.22808 0.50362 0.19023 0.49350 0.18687 0.52120 0.25001 0.51969 0.24235 0.51619 0.22203 0.51980 0.25096 0.51984 0.24681 0.51962 0.25684 0.51969 0.25157 0.52027 0.24917 0.49634 0.18774 0.49474 0.18506 -1.2322 2.0175 -0.6802 2.4599 -136.2875 -128.5272 -137.7678 -8.3666 -1.7481 6.2885 -2.0933 5.6670 -3.5736 -8.3666 -1.7481 6.2885 -148.7991 15.3639 -0.2322 -51.2126 -92.3996 30.1125 20.9198 -10.7922 -5.9227 5.1829 -7213.7793 -2755.7973 -1003.9814 -142.8275 -347.0587 -323.3876 -157.4884 -117.3619 -228.8617 -1648.7380 -1453.9922 -618.1860 -94.4733 -94.0523 -23.8197 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 0 298.2367999999998 AuxInfo=1/0/N:21,24,19,20,22,23,7,15,16,17,18,6,9,12,13,8,10,11,14,4,5,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2/rA:45NN2N2NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s4s8;s10;s1;s2s3s5;s12;s12;s13;s13;s15;s16;s19s20;s17;s18;s22s23;s6;s6;s7;s7;s9;s9;s1;s15;s16;s4;s4;s17;s18;s19;s20;s21;s22;s23;s24;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.565854 0.000000 6.880590 2.441114 0.000000 5.692501 4.159086 2.316328 0.000000 8.582452 2.339491 2.340540 4.656299 0.000000 3.140560 3.872789 3.837928 2.926480 5.653086 0.000000 2.539355 4.841501 4.598501 3.370845 6.497665 1.555889 0.000000 4.526330 2.454291 2.472092 2.469191 4.135974 1.520358 2.592273 0.000000 1.465358 6.246335 6.064212 4.573210 8.000181 2.585646 1.553129 3.962146 0.000000 5.203857 1.378236 2.805099 3.714430 3.588961 2.613348 3.643899 1.425127 4.959011 0.000000 5.603233 2.777372 1.366114 1.384239 3.569637 2.560066 3.330521 1.441047 4.742154 2.420546 0.000000 4.917076 2.409343 4.298641 5.040495 4.746757 3.138314 4.075640 2.582897 5.102461 1.498650 3.842711 0.000000 1.399527 6.979441 7.592869 6.666238 9.077344 4.080958 3.336203 5.250346 2.539954 5.666201 6.415156 5.132106 0.000000 7.220488 1.366723 1.368848 3.557468 1.379160 4.274225 5.155043 2.756830 6.639887 2.339651 2.317436 3.670040 7.767339 0.000000 3.983347 3.644310 5.264212 5.585654 5.948719 3.183381 3.676981 3.192052 4.432334 2.567018 4.574735 1.420235 3.914982 4.818175 0.000000 6.053930 2.851656 5.069329 6.115018 4.983806 4.371602 5.448595 3.748367 6.387422 2.508836 4.858198 1.421753 6.221653 4.180708 2.441541 0.000000 2.476874 7.157708 7.682084 6.833828 9.112192 4.603968 3.510458 5.560350 3.001729 5.957242 6.592786 5.549075 1.427427 7.865669 4.305843 6.739208 0.000000 2.441650 7.645971 8.578137 7.824497 9.872683 5.048214 4.598822 6.161782 3.823902 6.349615 7.449172 5.512988 1.428922 8.594174 4.214479 6.352396 2.451855 0.000000 4.459416 4.794465 6.621434 6.966240 7.096046 4.408807 4.823672 4.567621 5.269499 3.856877 5.966218 2.464023 4.082558 6.063366 1.413088 2.821854 4.574338 3.895073 0.000000 6.374611 4.221937 6.464991 7.393777 6.308053 5.326485 6.277424 4.968958 6.991627 3.815829 6.182992 2.462606 6.327603 5.568456 2.820774 1.410305 6.914649 6.144445 2.443934 0.000000 5.679865 5.033062 7.139624 7.767181 7.257179 5.346198 6.020469 5.306847 6.511273 4.348970 6.656903 2.851256 5.386776 6.383644 2.449722 2.450178 5.964875 5.014062 1.413271 1.415735 0.000000 3.756112 7.955211 8.714203 8.079333 9.922608 5.851206 4.826087 6.660437 4.412914 6.845355 7.728435 6.257698 2.462141 8.754690 4.912510 7.322810 1.411881 2.816012 4.869152 7.296124 6.187176 0.000000 3.733543 8.391346 9.505152 8.924524 10.617331 6.202202 5.660389 7.164133 5.004155 7.184414 8.462993 6.223642 2.465942 9.407152 4.831732 6.968541 2.825414 1.407648 4.241500 6.574167 5.282402 2.434490 0.000000 4.263379 8.546518 9.581382 9.053907 10.652756 6.562928 5.771754 7.399702 5.259565 7.422513 8.602998 6.579158 2.864288 9.494097 5.163747 7.440597 2.461919 2.456114 4.728213 7.147738 5.879623 1.413466 1.416963 0.000000 3.508707 4.511107 4.072184 2.719622 6.060897 1.113322 2.182247 2.163875 2.816011 3.376126 2.759047 4.002192 4.686154 4.715510 4.172744 5.079653 5.342732 5.631445 5.315172 6.048028 6.152194 6.665529 6.895108 7.359730 0.000000 2.760271 4.084567 4.604389 3.977736 6.133943 1.103603 2.171275 2.156015 2.764915 2.724210 3.446907 2.695208 3.603753 4.778799 2.537050 3.814935 4.371885 4.320533 3.568135 4.561436 4.463811 5.533417 5.491157 6.028067 1.768225 0.000000 3.461349 5.105065 4.339242 2.807864 6.409731 2.208247 1.108929 2.879212 2.178063 4.096830 3.116602 4.825846 4.254906 5.131310 4.599176 6.205155 4.210807 5.592186 5.823562 7.157860 7.000437 5.499836 6.608764 6.586780 2.543434 3.100143 0.000000 2.778963 4.654302 4.765388 3.990855 6.393610 2.187020 1.105674 2.812201 2.186653 3.510553 3.673151 3.763509 3.096918 5.107254 3.162559 5.175218 2.946746 4.335226 4.279615 5.923496 5.559181 4.105468 5.185112 5.107063 3.095974 2.547640 1.765799 0.000000 2.109130 7.005547 6.681202 5.102999 8.646240 3.531596 2.188546 4.770466 1.108263 5.778477 5.401376 5.962321 2.763403 7.321555 5.200610 7.295029 2.791045 4.133477 5.995638 7.879665 7.313541 4.144471 5.139049 5.161128 3.776274 3.811175 2.433136 2.564646 0.000000 2.088129 6.637611 6.218271 4.464803 8.286368 2.784414 2.183093 4.232055 1.107809 5.370072 4.854630 5.628262 3.388458 6.922821 5.139350 6.837229 4.031993 4.511458 5.989486 7.493317 7.123280 5.432915 5.794273 6.195702 2.556996 3.034095 2.555176 3.095453 1.774804 0.000000 1.018728 6.723299 7.123631 5.953204 8.792643 3.289723 3.136170 4.717710 2.141311 5.345620 5.842879 4.964378 2.071871 7.427164 4.139072 5.944215 3.370857 2.586036 4.489230 6.189256 5.541921 4.533268 3.988438 4.797738 3.463015 2.696610 4.082794 3.526309 2.943011 2.320417 0.000000 3.277234 3.985918 5.172851 5.170304 6.169883 2.757169 2.820305 3.009451 3.581715 2.810756 4.331446 2.187861 3.176415 4.961409 1.093693 3.440073 3.380219 3.784876 2.162607 3.913577 3.430679 4.117409 4.452296 4.611857 3.825475 2.320440 3.739264 2.152108 4.235529 4.417830 3.669940 0.000000 6.889119 2.554877 4.772357 6.102071 4.360549 4.820852 6.031123 3.951251 7.078675 2.676963 4.807300 2.166566 7.178632 3.756924 3.426375 1.094300 7.687625 7.379290 3.915785 2.184244 3.447140 8.329425 8.044912 8.507437 5.399244 4.423131 6.666032 5.849855 8.007819 7.434082 6.752425 4.337731 0.000000 5.011156 4.812005 3.262378 1.013875 5.591895 2.599191 2.837062 2.713011 3.805774 4.108515 2.109170 5.254230 6.082333 4.412090 5.588210 6.407938 6.315312 7.276488 6.916281 7.589989 7.815170 7.631264 8.436066 8.608628 2.193805 3.665877 2.232858 3.662060 4.314507 3.568662 5.266836 5.066000 6.528840 0.000000 6.666309 4.678298 2.447165 1.017688 4.673889 3.943085 4.318173 3.369023 5.486327 4.480697 2.060775 5.886467 7.639415 3.808922 6.516971 6.888088 7.742545 8.823755 7.909726 8.214605 8.668820 8.972623 9.911513 9.994394 3.675788 4.986076 3.627048 4.899966 5.925961 5.326329 6.936321 6.118861 6.761032 1.761351 0.000000 2.742775 6.941643 7.162741 6.197626 8.712996 4.353313 3.014185 5.238134 2.687001 5.799815 6.082646 5.665112 2.195927 7.480310 4.585313 6.970567 1.094566 3.452797 5.137113 7.346018 6.549453 2.168117 3.919779 3.443936 5.067768 4.391150 3.475788 2.445465 2.228943 3.744496 3.748801 3.536478 7.831612 5.678748 7.042480 0.000000 2.666177 7.806185 8.777562 8.001371 10.072866 5.140159 4.965820 6.311169 4.131358 6.489731 7.629469 5.595471 2.187460 8.783217 4.427237 6.285647 3.448013 1.097988 4.018860 6.002929 4.931779 3.913990 2.174352 3.448194 5.577778 4.283260 6.002258 4.887617 4.624574 4.596160 2.367463 4.198269 7.278318 7.433731 9.011975 4.365517 0.000000 4.201246 5.739360 7.417784 7.549989 8.023838 4.878335 4.996601 5.264113 5.189767 4.734917 6.664469 3.449156 3.517041 6.957068 2.170529 3.917308 3.951447 3.115293 1.095631 3.442256 2.184598 4.035151 3.228080 3.712041 5.784067 4.037016 6.023562 4.381380 5.782245 5.991769 4.310100 2.474049 5.011041 7.391398 8.518020 4.682953 3.382330 0.000000 7.388737 4.881831 7.176246 8.248677 6.760815 6.304693 7.331932 5.881627 8.034946 4.681934 7.014459 3.451924 7.346878 6.185654 3.916862 2.173510 7.969258 7.062239 3.438831 1.096111 2.181555 8.298608 7.436250 8.057523 6.951445 5.540239 8.197878 7.008753 8.945510 8.486888 7.132892 5.009561 2.515917 8.492738 9.024297 8.430449 6.839904 4.352186 0.000000 6.299541 6.096557 8.233685 8.836006 8.281578 6.332649 6.936493 6.383388 7.280317 5.444943 7.745778 3.947318 5.862282 7.454434 3.443674 3.443981 6.460926 5.238319 2.181151 2.184125 1.096063 6.501559 5.297345 5.961974 7.110404 5.395506 7.950703 6.454785 8.043715 7.898263 6.112172 4.333588 4.355858 8.846569 9.748753 7.167433 5.094267 2.521872 2.516988 0.000000 4.639151 8.326460 8.998894 8.425143 10.147219 6.467763 5.321844 7.143007 5.057393 7.320388 8.094559 6.839828 3.448552 9.048098 5.554126 7.937654 2.166623 3.912477 5.594165 7.968888 6.903876 1.096501 3.431779 2.177498 7.318143 6.283192 5.833355 4.506539 4.629226 6.106300 5.494626 4.712614 8.910013 8.027119 9.254641 2.477054 5.010462 4.808667 8.972578 7.234060 0.000000 4.605508 9.061504 10.331481 9.830822 11.335859 7.028162 6.628640 7.967316 5.958313 7.881713 9.315352 6.787604 3.452695 10.152425 5.429710 7.350527 3.921807 2.165513 4.596865 6.759820 5.403481 3.432327 1.096438 2.182477 7.688711 6.217896 7.615202 6.182287 6.155340 6.671411 4.679214 5.230611 8.434497 9.354950 10.830750 5.016208 2.489797 3.563221 7.507587 5.199174 4.344545 0.000000 5.358060 9.309712 10.448957 10.032184 11.387970 7.582877 6.791214 8.335273 6.332551 8.258927 9.533963 7.354947 3.959003 10.288640 5.943962 8.127875 3.453954 3.448865 5.372712 7.723437 6.405471 2.185309 2.188155 1.094716 8.414651 7.042417 7.574632 6.059162 6.182946 7.280230 5.874644 5.465690 9.202034 9.623935 10.958269 4.345051 4.352568 4.319044 8.570099 6.351021 2.517363 2.523246 0.000000 9.201588 3.263760 2.517245 4.725820 1.015553 6.206617 6.981131 4.721046 8.490138 4.408628 3.873262 5.667058 9.761955 2.075527 6.835137 5.966022 9.755110 10.638248 8.032884 7.306391 8.245196 10.610054 11.418548 11.417903 6.506628 6.806388 6.744191 6.948771 9.081474 8.712801 9.435964 6.968526 5.330305 5.719674 4.522278 9.269141 10.853317 8.936111 7.756713 9.279291 10.790876 12.177695 12.169479 0.000000 9.022812 2.507444 3.261439 5.562720 1.015775 6.214657 7.088688 4.706750 8.575218 3.877930 4.381472 4.778368 9.411539 2.069440 6.009212 4.774127 9.446861 10.097485 7.017025 5.993091 7.018149 10.152587 10.753365 10.790350 6.708382 6.553707 7.112170 6.880941 9.245690 8.926285 9.211688 6.364630 4.075000 6.459770 5.653052 9.131570 10.290615 7.977228 6.328083 7.984173 10.375038 11.407739 11.463118 1.774978 0.000000 0.3552644 0.1500516 0.1165885 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= 274 274 274 274 274 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15049 LenP2D= 47015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.20D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 276 276 276 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1008.64883813078 -1008.77104548189 -0.122207351116 -1009.02783538328 -0.256789901386 -1009.03574747431 -0.007912091027 -1009.04630671623 -0.010559241925 -1009.04826942689 -0.001962710660 -1009.04836538609 -0.000095959200 -1009.04838287280 -0.000017486705 -1009.04855615691 -0.000173284117 -1009.04855580604 0.000000350872 -1009.04855677792 -0.000000971880 -1009.04855689956 -0.000000121637 -1009.04855692753 -0.000000027973 -1009.04855692829 -0.000000000760 -1009.04855692849 -0.000000000198 -1009.04855692849 0.000000000003 -1009.04855692852 -0.000000000031 -1009.04855693 17 1.004563967646e+03 -6.280201078172e+03 2.299957662504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.84772075e-01 7.93748182e-01 -2.67618113e-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 45 7 7 7 7 7 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 1 -0.009213781 -0.002678692 0.011375971 -0.020216523 -0.003223390 0.007210170 0.001408356 -0.008450220 0.000080631 0.005026096 -0.006729794 0.004227529 0.004796304 0.003420626 -0.008479903 0.003434654 -0.000076398 -0.009024066 0.003252031 0.000515609 0.006412640 -0.001205856 0.002595904 -0.002631998 0.009739454 0.011268953 -0.000448026 -0.006924020 -0.003633043 0.001839248 -0.014748603 -0.003131818 0.002061279 -0.008530948 0.008902891 0.002258952 -0.005640497 0.009776774 -0.017944221 0.012161621 0.007019081 -0.001848505 0.001838811 0.005061979 0.004224930 -0.006378682 -0.003021045 -0.002873027 -0.004421860 0.004495369 -0.000179170 -0.000020767 0.002719251 -0.000171697 0.011501664 0.000145384 0.006675685 -0.002313210 -0.006886083 -0.007282358 0.008573192 -0.005543028 -0.002047408 0.001439353 0.000725806 0.010361298 0.005541106 -0.008068492 -0.004989598 0.007609685 -0.005326953 0.007059747 -0.000328949 0.002895054 0.001539073 -0.001259267 0.000684837 0.003769327 -0.002262544 0.002646824 0.000435824 -0.000511241 0.008924780 -0.003453854 -0.000736991 -0.002768701 -0.006279885 -0.000705477 -0.002533896 0.002978615 0.003675718 -0.000001513 -0.003448076 0.000364089 -0.004819190 0.000526703 -0.003226287 0.000450978 -0.000680781 0.009394564 0.006044803 -0.004114084 -0.008580897 -0.002075073 0.001183675 -0.002401457 0.003210982 0.003034668 -0.001453158 -0.000315812 -0.006899297 0.001426736 -0.000041722 0.001257327 -0.000325878 -0.003505965 -0.003654750 0.004140401 -0.002946443 -0.001155843 0.000163796 0.000909412 0.004189760 0.002303628 -0.003147958 -0.002095201 0.004232777 -0.003252316 0.003607864 -0.005575006 0.007879891 0.002839472 0.004957864 -0.008117641 0.000551359 0.020216523 0.005601368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1009.06465372395 -1009.06472301737 -0.000069293425 -1009.06472194827 0.000001069103 -1009.06492558968 -0.000203641414 -1009.06492570644 -0.000000116760 -1009.06492592331 -0.000000216865 -1009.06492623232 -0.000000309013 -1009.06492624496 -0.000000012640 -1009.06492624575 -0.000000000785 -1009.06492624581 -0.000000000064 -1009.06492624580 0.000000000011 -1009.06492625 11 1.003915932746e+03 -6.220402136483e+03 2.270616486717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -14.013575 -14.011405 -14.000519 -13.979625 -13.972644 -9.987542 -9.978546 -9.944594 -9.941992 -9.940702 -9.907062 -9.905695 -9.905464 -9.903398 -9.899194 -9.898596 -9.898533 -9.897191 -9.896677 -9.895451 -9.895113 -9.894062 -9.893381 -9.888721 -0.908134 -0.854838 -0.853198 -0.810669 -0.783048 -0.762989 -0.758994 -0.729708 -0.693968 -0.673060 -0.666710 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0.324100 0.324449 0.330727 0.334281 0.346469 0.347687 0.354081 0.363203 0.366742 0.369583 0.373639 0.376842 0.380725 0.386733 0.388781 0.389956 0.392990 0.400316 0.403266 0.405865 0.411846 0.413707 0.420290 0.426311 0.427474 0.428159 0.432045 0.437901 0.446801 0.448925 0.452435 0.457900 0.467432 0.472453 0.479867 0.485653 0.497899 0.504427 0.516681 0.520147 0.531473 0.542969 0.552907 0.559951 0.570111 0.582387 0.584867 0.588959 0.599903 0.614949 0.621168 0.627017 0.629596 0.633966 0.644837 0.648402 0.656993 0.670709 0.676716 0.683733 0.696436 0.712787 0.723135 0.725637 0.746749 0.758145 0.773690 0.789040 0.798859 0.809611 0.826356 0.841599 0.873534 0.896148 0.904930 0.905918 0.916289 0.922797 0.935430 0.944021 0.946425 0.955065 0.966480 0.977879 0.991977 0.999179 1.009955 1.014868 1.032345 1.043862 1.073060 1.083952 1.101751 1.114573 1.131014 1.136840 1.148807 1.162844 1.175341 1.185818 1.211142 1.220222 1.232358 1.246331 1.262722 1.293461 1.313430 1.322044 1.334581 1.351743 1.385391 1.444686 1.461146 1.497743 1.519471 1.532380 1.540738 1.574465 22.296968 22.327450 22.474332 22.479234 22.542762 22.557484 22.565330 22.572613 22.581698 22.636156 22.642426 22.644616 22.677376 22.686242 22.695923 22.699236 22.768488 22.779859 22.801556 31.465678 31.482529 31.545786 31.575891 31.581333 22.045855 22.046406 22.046013 22.045604 22.045364 15.957667 15.956400 15.957460 15.954598 15.959135 15.953488 15.954573 15.956445 15.957384 15.956325 15.956083 15.955921 15.955731 15.953790 15.955134 15.955378 15.955147 15.954350 15.956337 1.822853 1.822299 1.912828 1.882488 1.991931 1.605158 1.509883 1.520146 1.635120 1.614909 1.604591 1.613545 1.677920 1.616296 1.684523 1.633492 1.431398 1.431952 1.416758 1.564608 1.454813 1.411230 1.466120 1.221177 1.270804 1.193223 1.325234 1.292967 1.476039 1.443252 1.529459 1.272613 1.256637 1.303717 1.320716 1.328332 1.358962 1.216278 1.248549 1.327058 1.235367 1.402256 1.082352 1.169023 1.199647 1.246775 1.285090 1.260467 1.486185 1.362718 1.343189 1.307045 1.289650 1.862103 1.127978 1.166557 1.352815 1.673576 1.877563 1.600536 1.526607 1.599468 1.350710 1.389175 1.750077 1.599532 1.678089 1.282125 1.230353 1.227947 1.396594 1.445187 1.626979 1.213904 1.349425 1.430591 1.655443 1.444391 1.220256 1.289418 1.326623 1.196328 1.158973 1.159736 1.207921 1.171631 1.251416 1.319834 1.341621 1.454577 1.578071 1.442018 1.642301 1.470006 1.416250 1.623651 1.714991 1.191013 1.439636 1.193246 1.548556 1.179779 1.115519 1.286439 1.428352 1.394634 1.390944 1.323858 1.366607 1.558121 1.408343 1.317865 1.808685 1.684365 1.886942 1.649918 1.451683 1.982466 1.629355 1.510659 1.484025 1.886857 1.728959 1.716472 1.727668 1.553957 1.700537 1.966500 1.876157 1.716280 1.620338 1.872888 1.888197 1.917436 1.644787 1.840914 2.005240 2.160407 2.050146 2.124065 2.065056 2.030295 1.942607 2.107460 2.189666 2.014620 2.137183 1.851881 1.992073 2.093905 1.992029 2.138239 2.177037 1.954550 1.986056 2.291653 2.462136 1.934622 2.189700 1.909939 2.545522 2.949833 2.049887 2.329358 2.165872 2.204039 2.291333 2.155664 3.004505 2.987323 2.234357 2.022392 2.164612 2.290584 2.084892 2.175652 2.085623 2.102375 2.862945 2.151728 2.631178 2.145058 2.203472 2.486250 2.561108 2.804515 2.625736 2.528843 2.640795 2.833142 2.757442 2.591079 2.884869 2.902389 2.789966 3.203263 2.784673 2.938102 2.868183 3.142590 2.830810 2.940093 2.990780 2.841213 2.934688 2.827572 2.976876 2.877462 2.697133 2.856298 2.649589 2.704364 2.636906 2.771668 2.893371 2.709001 2.662260 2.608710 2.771105 2.846362 2.811621 3.112467 2.980110 2.715173 2.975445 2.859007 3.688290 2.863696 3.158580 2.979450 3.790617 3.398356 3.585692 3.750703 57.409703 57.409171 57.398570 57.411727 57.408803 57.409268 57.406431 57.407817 57.406657 57.399384 57.395584 57.390727 57.391046 57.395860 57.393966 57.397332 57.390538 57.380829 57.382652 80.070613 80.072658 80.070759 80.073302 80.069711 1.003915932746D+03 PT7371.500S 2018-02-19T16:35:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 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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 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|45 H 1S|2S 1.15904 0.83127 0.80834 0.73726 1.05289 1.11290 0.96379 0.28017 0.31535 0.15394 1.15968 0.83037 0.87720 0.74554 0.90431 1.12892 0.91676 -0.04719 0.30845 0.28882 1.15963 0.83047 0.87520 0.72289 1.05970 0.95784 0.94770 0.22981 0.01548 0.31575 1.15905 0.83133 0.81705 0.74640 1.00969 0.95543 1.18998 0.22500 0.18654 0.52241 1.15906 0.83136 0.82121 0.72355 0.98331 0.98712 1.18622 0.21172 0.17723 0.51508 1.17424 0.81412 0.71492 0.72166 0.89034 0.90827 0.87943 0.15018 0.19124 0.14310 1.17432 0.81417 0.72471 0.62829 0.86569 0.90307 0.88083 0.10455 0.16695 0.13825 1.17424 0.81400 0.73732 0.39448 0.87451 0.89658 0.85297 -0.05321 -0.14124 0.20377 1.17432 0.81426 0.72918 0.64070 0.83970 0.86406 0.92750 0.09451 0.13466 0.22146 1.17443 0.81376 0.76190 0.48995 0.87266 0.91880 0.76250 -0.06030 0.04720 0.22225 1.17444 0.81397 0.77342 0.30970 0.91030 0.84523 0.78142 0.11436 -0.01325 0.18790 1.17436 0.81379 0.75349 0.46685 0.90786 0.87607 0.81576 -0.17106 -0.04157 0.08779 1.17443 0.81412 0.76957 0.29823 0.83150 0.81715 0.91442 0.01821 0.05923 -0.17150 1.17442 0.81430 0.78243 0.24201 0.86410 0.87748 0.79402 0.10776 0.23763 0.18075 1.17438 0.81391 0.75289 0.56226 0.90653 0.89150 0.81469 0.03569 0.19730 0.23728 1.17440 0.81397 0.75466 0.55803 0.94806 0.86079 0.79623 0.16822 0.09871 0.20090 1.17431 0.81416 0.74578 0.51842 0.88665 0.85718 0.89290 0.17771 0.22749 0.07742 1.17432 0.81416 0.74485 0.53594 0.86497 0.84597 0.92086 0.14820 0.19478 0.18100 1.17441 0.81409 0.75453 0.53511 0.93769 0.86695 0.80227 0.16285 0.01869 0.17094 1.17441 0.81413 0.75354 0.53217 0.91004 0.88601 0.80978 -0.03856 0.17872 0.22040 1.17442 0.81414 0.75474 0.54045 0.92137 0.87784 0.80103 0.07066 0.12417 0.17798 1.17443 0.81411 0.75523 0.53358 0.84686 0.81378 0.93737 0.06871 0.13566 0.14304 1.17443 0.81416 0.75644 0.51738 0.85719 0.82211 0.92016 0.15397 0.19519 -0.00366 1.17437 0.81423 0.74927 0.52675 0.86840 0.84184 0.90669 0.17662 0.19982 0.01936 0.51303 0.29246 0.51219 0.22352 0.51450 0.28145 0.51437 0.24507 0.51456 0.25739 0.51503 0.27624 0.49993 0.21085 0.51844 0.23111 0.51282 0.22665 0.49615 0.18299 0.48821 0.18635 0.51795 0.24972 0.51541 0.26812 0.51404 0.23699 0.51647 0.26001 0.51634 0.25682 0.51673 0.26490 0.51658 0.26182 0.51596 0.25839 0.49049 0.18788 0.48947 0.18520 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 45 N N N N N 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 H -0.414975 -0.112872 -0.114477 -0.642874 -0.595841 -0.587498 -0.400833 0.246576 -0.440360 -0.003170 0.102505 0.316654 0.474643 -0.074906 -0.386445 -0.373976 -0.372030 -0.425039 -0.237518 -0.240651 -0.256808 -0.222771 -0.207378 -0.277355 0.194508 0.264292 0.204050 0.240561 0.228048 0.208722 0.289213 0.250448 0.260535 0.320859 0.325440 0.232331 0.216475 0.248972 0.223523 0.226845 0.218367 0.221601 0.225648 0.321624 0.325338 0.00000 -3.38447207e-01 1.20569069e+00 -4.59574670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8602 3.0646 -1.1681 3.3906 -134.7957 -125.0880 -137.9286 -6.7545 -5.5607 0.3406 -2.1916 7.5161 -5.3245 -6.7545 -5.5607 0.3406 -134.6492 19.0384 9.4595 -52.5679 -76.3672 16.6431 21.3083 -1.4399 -23.1070 1.1140 -7509.0342 -2980.4807 -935.7820 -294.2972 -496.1681 -391.5197 -240.4408 -194.6123 -332.9504 -1754.0668 -1480.4102 -666.1690 -182.8971 -113.4923 -51.0517 0 -1009.0649262 8.211E-9 5.103E-5 -1.6293943,5.5880567,-3.9586624,-5.0218055,-4.1342225,0.2532335 C01 [X(C19H21N5)] -0.3384472 1.2056907 -0.4595747 @ 0.000118509 -0.000038806 -0.000060489 0.000148444 -0.000012829 -0.000047684 0.000039498 -0.000033993 0.000015728 -0.000054671 0.000117717 0.000037611 -0.000013768 -0.000075481 0.000151861 -0.000095042 -0.000063519 -0.000117449 0.000008280 -0.000051575 0.000164286 0.000115400 -0.000012494 0.000036258 -0.000046446 0.000009471 -0.000037365 0.000056042 0.000029773 0.000125435 0.000012127 0.000044859 -0.000028789 -0.000004033 -0.000042469 -0.000072335 -0.000061084 0.000003373 0.000045708 -0.000273934 0.000057820 -0.000083134 -0.000009664 0.000034726 -0.000022831 0.000032352 0.000022125 -0.000009273 0.000022367 -0.000028262 0.000031154 0.000014575 -0.000023268 -0.000001273 -0.000020695 -0.000048263 -0.000030664 0.000014250 0.000016861 0.000032652 -0.000060321 0.000031833 0.000019863 0.000017472 -0.000006994 -0.000058337 -0.000007090 0.000031015 0.000033077 -0.000027611 0.000024421 -0.000013129 0.000031479 -0.000035941 0.000002029 0.000035495 0.000013659 -0.000033067 0.000015755 -0.000004962 -0.000053888 -0.000016054 -0.000020231 0.000032231 0.000001285 0.000003338 -0.000002721 -0.000010464 0.000042943 0.000013345 -0.000032542 -0.000006940 0.000023871 0.000018345 -0.000014726 -0.000000414 0.000005685 -0.000008042 -0.000000226 -0.000048513 -0.000043101 -0.000009471 0.000064472 -0.000013800 -0.000005295 0.000018160 -0.000003533 -0.000014794 0.000009761 0.000007776 0.000028342 -0.000035751 0.000020481 0.000024369 0.000002403 0.000013796 0.000006427 -0.000014380 0.000012584 -0.000012324 -0.000003837 -0.000006780 -0.000011381 -0.000010947 0.000004594 0.000006142 -0.000020865 0.000008248 -0.000010132 0.000054820 0.000004766 -0.000045738 0.000010736 0.000039832 -0.000048184 298.2367999999998 AuxInfo=1/0/N:21,24,19,20,22,23,7,15,16,17,18,6,9,12,13,8,10,11,14,4,5,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2/rA:45NN2N2NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s4s8;s10;s1;s2s3s5;s12;s12;s13;s13;s15;s16;s19s20;s17;s18;s22s23;s6;s6;s7;s7;s9;s9;s1;s15;s16;s4;s4;s17;s18;s19;s20;s21;s22;s23;s24;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000260482 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 298.2367999999998 0 1 AuxInfo=1/0/N:21,24,19,20,22,23,7,15,16,17,18,6,9,12,13,8,10,11,14,4,5,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2/rA:45NN2N2NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s4s8;s10;s1;s2s3s5;s12;s12;s13;s13;s15;s16;s19s20;s17;s18;s22s23;s6;s6;s7;s7;s9;s9;s1;s15;s16;s4;s4;s17;s18;s19;s20;s21;s22;s23;s24;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21039.inp" -scrdir="/scratch/" chk=000260482-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 000260482 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 14 14 14 14 14 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 1 14.0030740 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 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 1.0078250 2 2 2 2 2 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 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 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| 0.000314 0.000066 0.074477 0.025784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.437633e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1936.8047762705 282 660 282 85 85 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 45 45 45 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 0 298.2367999999998 AuxInfo=1/0/N:21,24,19,20,22,23,7,15,16,17,18,6,9,12,13,8,10,11,14,4,5,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2/rA:45NN2N2NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s4s8;s10;s1;s2s3s5;s12;s12;s13;s13;s15;s16;s19s20;s17;s18;s22s23;s6;s6;s7;s7;s9;s9;s1;s15;s16;s4;s4;s17;s18;s19;s20;s21;s22;s23;s24;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.565854 0.000000 6.880590 2.441114 0.000000 5.692501 4.159086 2.316327 0.000000 8.582453 2.339490 2.340540 4.656299 0.000000 3.140561 3.872789 3.837928 2.926480 5.653086 0.000000 2.539355 4.841502 4.598501 3.370846 6.497665 1.555890 0.000000 4.526331 2.454290 2.472091 2.469191 4.135973 1.520358 2.592273 0.000000 1.465358 6.246335 6.064212 4.573210 8.000181 2.585646 1.553128 3.962146 0.000000 5.203858 1.378236 2.805098 3.714430 3.588960 2.613348 3.643899 1.425126 4.959011 0.000000 5.603233 2.777372 1.366114 1.384239 3.569637 2.560067 3.330521 1.441048 4.742155 2.420546 0.000000 4.917076 2.409343 4.298641 5.040495 4.746756 3.138314 4.075641 2.582897 5.102462 1.498650 3.842711 0.000000 1.399527 6.979441 7.592869 6.666238 9.077344 4.080958 3.336202 5.250346 2.539955 5.666201 6.415157 5.132107 0.000000 7.220488 1.366723 1.368848 3.557468 1.379160 4.274225 5.155043 2.756829 6.639886 2.339650 2.317435 3.670040 7.767338 0.000000 3.983348 3.644310 5.264213 5.585654 5.948719 3.183382 3.676982 3.192052 4.432335 2.567019 4.574736 1.420236 3.914983 4.818175 0.000000 6.053931 2.851656 5.069328 6.115017 4.983805 4.371602 5.448595 3.748366 6.387422 2.508836 4.858198 1.421752 6.221654 4.180707 2.441541 0.000000 2.476874 7.157708 7.682084 6.833828 9.112192 4.603968 3.510457 5.560350 3.001729 5.957242 6.592786 5.549075 1.427426 7.865668 4.305843 6.739208 0.000000 2.441650 7.645971 8.578137 7.824497 9.872683 5.048214 4.598822 6.161782 3.823902 6.349615 7.449172 5.512988 1.428922 8.594174 4.214479 6.352396 2.451855 0.000000 4.459416 4.794465 6.621434 6.966240 7.096045 4.408808 4.823671 4.567620 5.269499 3.856878 5.966218 2.464023 4.082558 6.063366 1.413087 2.821854 4.574338 3.895073 0.000000 6.374611 4.221937 6.464991 7.393777 6.308052 5.326485 6.277424 4.968958 6.991627 3.815829 6.182992 2.462605 6.327604 5.568456 2.820773 1.410305 6.914648 6.144445 2.443934 0.000000 5.679865 5.033062 7.139624 7.767181 7.257179 5.346198 6.020469 5.306847 6.511273 4.348971 6.656903 2.851256 5.386776 6.383644 2.449722 2.450179 5.964874 5.014062 1.413271 1.415736 0.000000 3.756112 7.955211 8.714203 8.079333 9.922608 5.851206 4.826087 6.660437 4.412914 6.845355 7.728436 6.257699 2.462141 8.754690 4.912511 7.322810 1.411882 2.816012 4.869152 7.296125 6.187176 0.000000 3.733543 8.391346 9.505151 8.924524 10.617330 6.202202 5.660388 7.164133 5.004155 7.184414 8.462993 6.223642 2.465941 9.407151 4.831732 6.968541 2.825413 1.407648 4.241499 6.574167 5.282402 2.434489 0.000000 4.263379 8.546519 9.581382 9.053907 10.652756 6.562929 5.771754 7.399702 5.259565 7.422514 8.602998 6.579159 2.864288 9.494097 5.163748 7.440598 2.461920 2.456114 4.728213 7.147739 5.879623 1.413466 1.416962 0.000000 3.508707 4.511107 4.072184 2.719623 6.060897 1.113322 2.182248 2.163875 2.816011 3.376126 2.759047 4.002193 4.686155 4.715509 4.172745 5.079652 5.342732 5.631445 5.315172 6.048028 6.152194 6.665530 6.895108 7.359731 0.000000 2.760270 4.084567 4.604389 3.977736 6.133943 1.103603 2.171276 2.156016 2.764915 2.724210 3.446908 2.695209 3.603753 4.778799 2.537050 3.814935 4.371884 4.320532 3.568135 4.561436 4.463811 5.533417 5.491157 6.028067 1.768225 0.000000 3.461349 5.105065 4.339242 2.807864 6.409731 2.208247 1.108929 2.879213 2.178063 4.096830 3.116602 4.825847 4.254906 5.131310 4.599176 6.205154 4.210806 5.592186 5.823562 7.157860 7.000437 5.499836 6.608764 6.586780 2.543434 3.100143 0.000000 2.778963 4.654302 4.765388 3.990855 6.393610 2.187021 1.105673 2.812201 2.186652 3.510553 3.673152 3.763509 3.096918 5.107254 3.162559 5.175218 2.946746 4.335226 4.279615 5.923495 5.559181 4.105469 5.185111 5.107063 3.095974 2.547640 1.765799 0.000000 2.109130 7.005547 6.681202 5.103000 8.646240 3.531596 2.188546 4.770466 1.108263 5.778477 5.401377 5.962321 2.763402 7.321555 5.200611 7.295029 2.791045 4.133476 5.995637 7.879665 7.313541 4.144471 5.139048 5.161128 3.776274 3.811175 2.433136 2.564646 0.000000 2.088129 6.637611 6.218271 4.464803 8.286368 2.784414 2.183093 4.232055 1.107809 5.370072 4.854630 5.628263 3.388458 6.922821 5.139351 6.837229 4.031993 4.511458 5.989485 7.493317 7.123280 5.432916 5.794273 6.195702 2.556996 3.034095 2.555177 3.095452 1.774804 0.000000 1.018728 6.723299 7.123631 5.953204 8.792643 3.289723 3.136170 4.717710 2.141312 5.345619 5.842879 4.964378 2.071872 7.427163 4.139072 5.944215 3.370858 2.586036 4.489230 6.189256 5.541921 4.533268 3.988438 4.797739 3.463015 2.696610 4.082794 3.526309 2.943011 2.320417 0.000000 3.277235 3.985918 5.172850 5.170304 6.169883 2.757170 2.820305 3.009451 3.581715 2.810757 4.331446 2.187861 3.176415 4.961408 1.093694 3.440073 3.380218 3.784876 2.162607 3.913578 3.430679 4.117409 4.452295 4.611857 3.825475 2.320440 3.739263 2.152108 4.235529 4.417830 3.669940 0.000000 6.889120 2.554878 4.772357 6.102071 4.360549 4.820853 6.031124 3.951251 7.078676 2.676964 4.807300 2.166566 7.178633 3.756924 3.426376 1.094301 7.687625 7.379291 3.915786 2.184244 3.447140 8.329426 8.044912 8.507438 5.399245 4.423131 6.666033 5.849856 8.007820 7.434083 6.752425 4.337732 0.000000 5.011156 4.812005 3.262378 1.013875 5.591895 2.599191 2.837063 2.713012 3.805774 4.108515 2.109170 5.254230 6.082333 4.412090 5.588211 6.407937 6.315312 7.276488 6.916281 7.589989 7.815170 7.631264 8.436066 8.608629 2.193805 3.665877 2.232858 3.662060 4.314507 3.568662 5.266836 5.066000 6.528841 0.000000 6.666310 4.678298 2.447164 1.017688 4.673889 3.943085 4.318174 3.369024 5.486327 4.480697 2.060775 5.886468 7.639415 3.808922 6.516972 6.888088 7.742545 8.823755 7.909726 8.214605 8.668820 8.972623 9.911513 9.994394 3.675788 4.986076 3.627048 4.899966 5.925962 5.326329 6.936322 6.118861 6.761033 1.761352 0.000000 2.742775 6.941643 7.162740 6.197625 8.712996 4.353314 3.014185 5.238134 2.687001 5.799815 6.082647 5.665112 2.195927 7.480309 4.585313 6.970567 1.094566 3.452797 5.137112 7.346018 6.549453 2.168117 3.919779 3.443937 5.067768 4.391149 3.475788 2.445465 2.228943 3.744497 3.748801 3.536478 7.831612 5.678748 7.042480 0.000000 2.666177 7.806185 8.777562 8.001371 10.072865 5.140159 4.965820 6.311169 4.131358 6.489731 7.629469 5.595472 2.187461 8.783217 4.427237 6.285647 3.448014 1.097988 4.018860 6.002929 4.931779 3.913990 2.174352 3.448195 5.577778 4.283260 6.002258 4.887617 4.624574 4.596160 2.367463 4.198269 7.278319 7.433731 9.011975 4.365517 0.000000 4.201246 5.739361 7.417784 7.549990 8.023838 4.878336 4.996601 5.264113 5.189767 4.734918 6.664470 3.449157 3.517041 6.957068 2.170529 3.917308 3.951446 3.115293 1.095631 3.442257 2.184598 4.035151 3.228080 3.712041 5.784067 4.037016 6.023562 4.381380 5.782244 5.991769 4.310099 2.474050 5.011042 7.391398 8.518020 4.682953 3.382330 0.000000 7.388737 4.881831 7.176246 8.248677 6.760814 6.304693 7.331933 5.881627 8.034947 4.681934 7.014459 3.451924 7.346878 6.185654 3.916862 2.173510 7.969258 7.062239 3.438832 1.096111 2.181556 8.298608 7.436251 8.057524 6.951445 5.540240 8.197878 7.008753 8.945510 8.486888 7.132892 5.009562 2.515917 8.492738 9.024297 8.430450 6.839904 4.352187 0.000000 6.299541 6.096558 8.233685 8.836006 8.281577 6.332649 6.936493 6.383387 7.280317 5.444943 7.745778 3.947318 5.862282 7.454434 3.443673 3.443981 6.460926 5.238319 2.181151 2.184126 1.096063 6.501559 5.297345 5.961974 7.110405 5.395506 7.950702 6.454784 8.043714 7.898263 6.112172 4.333589 4.355858 8.846569 9.748753 7.167433 5.094267 2.521872 2.516989 0.000000 4.639151 8.326459 8.998894 8.425142 10.147218 6.467763 5.321843 7.143006 5.057393 7.320388 8.094559 6.839828 3.448551 9.048097 5.554126 7.937654 2.166623 3.912477 5.594164 7.968887 6.903875 1.096500 3.431778 2.177498 7.318143 6.283192 5.833354 4.506538 4.629226 6.106299 5.494626 4.712613 8.910013 8.027119 9.254641 2.477053 5.010462 4.808666 8.972577 7.234059 0.000000 4.605508 9.061505 10.331480 9.830822 11.335859 7.028162 6.628640 7.967315 5.958313 7.881714 9.315352 6.787605 3.452695 10.152424 5.429709 7.350527 3.921807 2.165513 4.596865 6.759820 5.403481 3.432326 1.096438 2.182476 7.688711 6.217896 7.615201 6.182287 6.155340 6.671411 4.679214 5.230611 8.434497 9.354950 10.830750 5.016209 2.489798 3.563221 7.507588 5.199174 4.344545 0.000000 5.358060 9.309712 10.448956 10.032184 11.387970 7.582878 6.791213 8.335273 6.332551 8.258928 9.533964 7.354947 3.959003 10.288639 5.943962 8.127875 3.453954 3.448866 5.372712 7.723437 6.405470 2.185309 2.188155 1.094716 8.414651 7.042417 7.574631 6.059161 6.182946 7.280230 5.874644 5.465690 9.202034 9.623935 10.958269 4.345051 4.352568 4.319044 8.570100 6.351021 2.517363 2.523246 0.000000 9.201589 3.263760 2.517246 4.725820 1.015553 6.206617 6.981132 4.721046 8.490138 4.408628 3.873262 5.667059 9.761955 2.075528 6.835138 5.966022 9.755110 10.638249 8.032884 7.306391 8.245197 10.610054 11.418548 11.417904 6.506629 6.806389 6.744192 6.948772 9.081475 8.712801 9.435964 6.968526 5.330306 5.719675 4.522278 9.269141 10.853318 8.936112 7.756713 9.279291 10.790876 12.177695 12.169479 0.000000 9.022812 2.507443 3.261439 5.562720 1.015775 6.214657 7.088688 4.706749 8.575218 3.877929 4.381472 4.778367 9.411539 2.069440 6.009212 4.774127 9.446860 10.097484 7.017025 5.993091 7.018150 10.152587 10.753364 10.790350 6.708382 6.553708 7.112170 6.880940 9.245690 8.926284 9.211687 6.364630 4.075000 6.459770 5.653052 9.131569 10.290614 7.977228 6.328082 7.984173 10.375036 11.407738 11.463118 1.774978 0.000000 C19H21N5 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 0 298.2367999999998 AuxInfo=1/0/N:21,24,19,20,22,23,7,15,16,17,18,6,9,12,13,8,10,11,14,4,5,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2/rA:45NN2N2NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s4s8;s10;s1;s2s3s5;s12;s12;s13;s13;s15;s16;s19s20;s17;s18;s22s23;s6;s6;s7;s7;s9;s9;s1;s15;s16;s4;s4;s17;s18;s19;s20;s21;s22;s23;s24;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3552644 0.1500516 0.1165885 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= 17391 NPrTT= 88977 LenC2= 15049 LenP2D= 47015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.20D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 276 276 276 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1008.68031988278 -1008.79783131144 -0.117511428665 -1009.04216574702 -0.244334435575 -1009.04744369451 -0.005277947490 -1009.06264484547 -0.015201150969 -1009.06483811650 -0.002193271027 -1009.06493489183 -0.000096775334 -1009.06495251095 -0.000017619112 -1009.06493953406 0.000012976886 -1009.06493856639 0.000000967669 -1009.06494021123 -0.000001644836 -1009.06494024286 -0.000000031632 -1009.06494028407 -0.000000041212 -1009.06494028628 -0.000000002208 -1009.06494028654 -0.000000000258 -1009.06494028667 -0.000000000130 -1009.06494028661 0.000000000060 -1009.06494029 17 1.003915782324e+03 -6.220401612706e+03 2.270616113824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490370. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 5.71D+02 1.19D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.56D+02 1.62D+00. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.23D-01 5.30D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.13D-04 1.04D-03. 89 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 4.01D-08 1.76D-05. 7 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 4.74D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.60D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 639 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.974 -39.613 265.919 0.141 -1.487 167.271 511.788 -84.299 530.930 -2.583 0.674 333.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5625.400S 2018-02-19T16:58:53.000+01:00 -14.01358 -14.01140 -14.00052 -13.97963 -13.97265 -9.98755 -9.97856 -9.94458 -9.94200 -9.94070 -9.90707 -9.90571 -9.90547 -9.90340 -9.89919 -9.89860 -9.89854 -9.89720 -9.89668 -9.89545 -9.89512 -9.89406 -9.89338 -9.88872 -0.90814 -0.85484 -0.85320 -0.81067 -0.78305 -0.76299 -0.75899 -0.72971 -0.69397 -0.67306 -0.66671 -0.66416 -0.65209 -0.61807 -0.58682 -0.57460 -0.54957 -0.54496 -0.53668 -0.52886 -0.51937 -0.50298 -0.49173 -0.47867 -0.46660 -0.45022 -0.43801 -0.42707 -0.42229 -0.41775 -0.40731 -0.40018 -0.39401 -0.38698 -0.38522 -0.37581 -0.37056 -0.36591 -0.36193 -0.35954 -0.35752 -0.34553 -0.32365 -0.31935 -0.31802 -0.31102 -0.30851 -0.30077 -0.29464 -0.29156 -0.28998 -0.26806 -0.25605 -0.24089 -0.21854 -0.21558 -0.21274 -0.20425 -0.18525 -0.17696 -0.16459 -0.05867 -0.03075 -0.02698 -0.01651 -0.01239 -0.00381 0.04495 0.05536 0.07782 0.08101 0.09296 0.09389 0.10017 0.10713 0.10974 0.11230 0.12045 0.12635 0.12740 0.13172 0.13547 0.13874 0.14261 0.14557 0.14731 0.15506 0.16147 0.16462 0.17157 0.17498 0.17882 0.19342 0.20028 0.20447 0.21183 0.21480 0.22315 0.22557 0.22993 0.23403 0.23934 0.24253 0.25145 0.25370 0.26122 0.26934 0.27603 0.28195 0.28713 0.29077 0.29358 0.30233 0.30523 0.30911 0.32064 0.32409 0.32444 0.33076 0.33424 0.34645 0.34767 0.35411 0.36322 0.36672 0.36959 0.37362 0.37685 0.38073 0.38675 0.38878 0.38997 0.39298 0.40032 0.40323 0.40587 0.41184 0.41372 0.42030 0.42632 0.42746 0.42817 0.43207 0.43790 0.44683 0.44892 0.45240 0.45791 0.46743 0.47244 0.47986 0.48567 0.49790 0.50442 0.51669 0.52015 0.53145 0.54300 0.55290 0.55994 0.57012 0.58238 0.58486 0.58896 0.59991 0.61493 0.62116 0.62700 0.62961 0.63398 0.64483 0.64845 0.65698 0.67072 0.67670 0.68373 0.69649 0.71280 0.72314 0.72565 0.74675 0.75816 0.77368 0.78905 0.79887 0.80962 0.82636 0.84155 0.87354 0.89614 0.90494 0.90592 0.91629 0.92279 0.93544 0.94402 0.94644 0.95507 0.96648 0.97786 0.99193 0.99919 1.00996 1.01486 1.03235 1.04386 1.07310 1.08398 1.10175 1.11460 1.13100 1.13685 1.14878 1.16287 1.17533 1.18583 1.21115 1.22023 1.23235 1.24632 1.26271 1.29347 1.31343 1.32206 1.33458 1.35175 1.38540 1.44468 1.46115 1.49776 1.51943 1.53235 1.54071 1.57450 22.29697 22.32744 22.47432 22.47922 22.54275 22.55749 22.56533 22.57260 22.58170 22.63615 22.64242 22.64462 22.67737 22.68624 22.69592 22.69923 22.76848 22.77986 22.80155 31.46567 31.48252 31.54579 31.57588 31.58133 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 45 N N N N N 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 H -0.414984 -0.112825 -0.114413 -0.642734 -0.595868 -0.587357 -0.400932 0.246490 -0.440488 -0.003381 0.102273 0.316799 0.474884 -0.074851 -0.386512 -0.373934 -0.372094 -0.425186 -0.237499 -0.240646 -0.256788 -0.222757 -0.207340 -0.277373 0.194508 0.264270 0.204095 0.240577 0.228058 0.208760 0.289208 0.250479 0.260540 0.320866 0.325440 0.232352 0.216527 0.248955 0.223517 0.226823 0.218365 0.221567 0.225636 0.321635 0.325337 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 N C C C C C C C C C C C C C C C C C C C -0.125776 -0.112825 -0.114413 0.003572 0.051105 -0.128579 0.043740 0.246490 -0.003669 -0.003381 0.102273 0.316799 0.474884 -0.074851 -0.136033 -0.113394 -0.139742 -0.208659 0.011456 -0.017130 -0.029965 -0.004392 0.014226 -0.051736 0.00000 2.41985942e-01 -1.09851777e+00 -7.17129176e-01 2.96974421e+02 -3.96133168e+01 2.65918948e+02 1.41433268e-01 -1.48664318e+00 1.67270793e+02 -8.2069 -0.0007 -0.0005 0.0006 3.6490 9.7327 14.5715 28.5808 39.6117 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2331 28.5420 39.5863 49.3337 54.2034 61.3905 88.2248 114.3285 132.6264 171.5118 186.2942 213.4712 230.0906 247.9536 269.7456 276.9485 311.5894 321.1073 338.2501 352.1356 382.3028 389.4189 405.9593 407.8363 409.8630 425.8650 462.6718 479.6738 511.2813 519.9638 528.3760 541.5853 563.9526 578.8952 591.7902 614.1829 615.4994 656.6182 660.3639 691.7611 700.8935 708.4951 737.2399 754.2817 762.6897 782.5566 784.9166 806.4281 815.9034 849.1991 856.3951 868.2640 871.2008 923.5278 925.2513 954.7222 963.8770 973.6735 976.7869 979.3611 989.6936 991.9051 998.4443 1022.4064 1028.3121 1056.0709 1058.4764 1081.3899 1085.9241 1115.8088 1123.5555 1139.1650 1169.0696 1172.1535 1189.2773 1190.1007 1200.2959 1212.8620 1241.5577 1276.7920 1290.1532 1293.4131 1308.0524 1315.8290 1330.3752 1340.2484 1359.3541 1370.8965 1383.6704 1385.1084 1420.6223 1431.6848 1436.6994 1465.0589 1470.6953 1471.4003 1483.0453 1485.1628 1492.0066 1509.5172 1527.9488 1545.8682 1585.3984 1588.5608 1599.3169 1610.6481 1617.8007 1623.9652 2928.9973 2969.3351 2986.3719 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