Gaussian 09 GINC-KIMIK2072 CBGUSER 000200131 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.26159999999976 0 1 AuxInfo=1/0/N:27,24,23,25,26,17,16,19,20,22,15,18,21,11,10,9,13,14,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2/rA:41ONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s1s18;s15s21;s16;s17;s19s24;s20s23;s1;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13282.inp" -scrdir="/scratch/" chk=000200131.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 000200131 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 27 27 27 21 27 6 7 8 7 12 6 13 8 14 9 10 11 12 15 14 16 13 17 18 19 20 22 28 23 29 24 30 21 31 25 32 26 33 22 34 26 35 25 36 37 38 39 40 41 1.3683 1.4506 1.4517 1.4471 1.4486 1.3153 1.4094 1.3159 1.4081 1.3148 1.4086 1.4574 1.4649 1.465 1.4267 1.4122 1.4177 1.4128 1.4177 1.4126 1.4002 1.4143 1.4141 1.3865 1.0965 1.3874 1.0951 1.3874 1.0947 1.4025 1.0903 1.3865 1.0905 1.3866 1.0907 1.4125 1.0849 1.4095 1.089 1.4094 1.0888 1.0912 1.0913 1.0937 1.0937 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 6 6 7 7 6 8 2 2 4 2 2 3 2 2 5 6 6 12 7 7 14 8 8 13 3 3 9 4 4 11 5 5 10 9 9 22 10 10 23 11 11 24 12 12 21 13 13 25 14 14 26 1 1 18 15 15 21 16 16 26 17 17 25 19 19 24 20 20 23 1 1 1 39 39 40 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 7 8 8 12 13 14 4 9 9 3 10 10 5 11 11 12 15 15 14 16 16 13 17 17 9 18 18 11 19 19 10 20 20 22 28 28 23 29 29 24 30 30 21 31 31 25 32 32 26 33 33 18 22 22 21 34 34 26 35 35 25 36 36 24 37 37 23 38 38 39 40 41 40 41 41 118.3446 119.9102 120.0736 120.0161 120.889 120.8224 120.7002 121.8919 116.2206 121.8875 122.2359 116.2212 121.5429 122.1173 116.1992 121.6834 119.8973 120.9748 119.1279 119.5437 121.1791 119.2772 119.5504 121.1708 119.2788 120.8471 118.5604 120.5926 121.4624 118.3555 120.1821 121.4014 118.3853 120.2133 120.9064 118.9903 120.1033 120.0218 119.1503 120.8279 120.053 119.1647 120.7823 118.4283 120.7931 120.7786 119.3731 119.043 121.5839 119.3475 119.059 121.5935 112.8586 125.068 122.0733 118.8715 120.0268 121.1017 120.3833 120.1159 119.5007 120.3581 120.1334 119.5086 120.755 119.9276 119.3174 120.7568 119.9251 119.3181 110.3097 110.3098 101.5675 112.1433 111.0158 111.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 27 27 21 21 21 7 7 8 8 6 6 8 8 6 6 7 7 12 12 7 7 13 13 6 6 14 14 8 8 2 2 4 4 2 2 3 3 2 2 5 5 6 6 15 15 6 6 12 12 7 7 16 16 7 7 14 14 8 8 17 17 8 8 13 13 3 3 9 9 4 4 11 11 5 5 10 10 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 1 1 18 18 16 16 35 35 17 17 36 36 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 21 21 27 27 27 6 6 6 6 7 7 7 7 8 8 8 8 7 7 12 12 6 6 13 13 8 8 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 22 22 22 22 26 26 26 26 25 25 25 25 18 22 39 40 41 4 9 4 9 3 10 3 10 5 11 5 11 2 10 9 18 2 9 11 19 2 11 10 20 12 15 12 15 14 16 14 16 13 17 13 17 3 18 3 18 22 28 22 28 5 20 5 20 23 29 23 29 4 19 4 19 24 30 24 30 21 31 21 31 25 32 25 32 26 33 26 33 21 34 21 34 26 35 26 35 25 36 25 36 1 22 1 22 24 37 24 37 23 38 23 38 15 34 15 34 20 38 20 38 19 37 19 37 179.998 -0.0024 62.2236 -62.2157 -179.9963 -179.9963 -0.005 0.0046 179.9959 0.0038 179.9999 -179.9971 -0.0011 -179.9982 -0.0044 0.0027 179.9965 -0.0011 -179.997 -0.0001 179.9997 -0.0014 -179.9922 -0.0019 179.9986 -0.0033 -179.9968 0.0024 -179.9977 0.0038 -179.9961 179.9951 -0.0047 0.0003 -179.9994 179.9963 -0.0033 0.0013 -179.9982 179.9952 -0.0043 -0.0014 179.9988 179.9985 -0.0013 -179.9995 -0.0015 0.0006 179.9986 -0.0009 179.9992 179.9988 -0.0011 -179.9997 -0.0001 0.0006 -179.9998 0.0019 -179.9986 -179.9987 0.0008 179.9994 -0.0015 0.0 179.9991 -179.9998 0.0007 0.0 -179.9995 179.9987 -0.0012 -0.0008 179.9993 -179.999 0.0013 0.0009 -179.9988 0.0013 -179.9968 -179.9966 0.0053 0.0 -179.9997 -179.9996 0.0007 -0.0008 179.999 -179.9999 -0.0001 -179.9984 0.002 0.0011 -179.9985 0.0 179.9991 179.9999 -0.001 -0.0003 179.9993 179.9995 -0.001 179.9977 -0.0042 -0.0027 179.9954 -0.0002 -179.9997 179.9995 0.0 0.0008 -179.9982 -179.999 0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 246 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 41 41 41 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= 18145 NPrTT= 95004 LenC2= 15027 LenP2D= 47293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01022 0.01127 0.01320 0.01332 0.01447 0.01602 0.01615 0.01663 0.01680 0.01684 0.01700 0.01823 0.01837 0.01838 0.01980 0.01984 0.01992 0.02018 0.02025 0.02029 0.02034 0.02036 0.02069 0.02074 0.02093 0.02093 0.02093 0.02109 0.02109 0.02111 0.02131 0.02132 0.02146 0.02167 0.02179 0.02186 0.09948 0.10612 0.14843 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16093 0.16744 0.20818 0.22000 0.22005 0.22496 0.22581 0.22848 0.23609 0.24497 0.24562 0.24812 0.24915 0.25000 0.25000 0.25000 0.25000 0.25000 0.25002 0.25820 0.30154 0.31772 0.33850 0.34074 0.34231 0.34276 0.34359 0.34391 0.34664 0.34682 0.34729 0.34753 0.34788 0.34925 0.34950 0.35031 0.35225 0.35534 0.35696 0.36939 0.37303 0.38668 0.39067 0.39244 0.39640 0.40746 0.40827 0.40980 0.41662 0.42712 0.42872 0.42882 0.43414 0.43511 0.43763 0.44137 0.44673 0.45359 0.46474 0.46486 0.47257 0.47439 0.49365 0.52339 0.58035 0.60978 0.61122 RFO step: Lambda=-1.52693856D-07. 1 2 0.00030014 0.00000009 0.00000006 0.00000001 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 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 2.64153 2.77247 2.72495 2.72285 2.72175 2.50481 2.64787 2.50844 2.64394 2.50645 2.64554 2.75903 2.76865 2.76723 2.71120 2.67750 2.70447 2.68275 2.70537 2.68305 2.67014 2.68805 2.68744 2.65210 2.06692 2.65483 2.06686 2.65457 2.06682 2.66468 2.06430 2.65363 2.06739 2.65395 2.06741 2.69822 2.06643 2.69040 2.06929 2.69081 2.06930 2.07034 2.07019 2.09160 2.09160 2.07772 2.05921 2.09236 2.09532 2.09551 2.08461 2.08533 2.08439 2.14721 2.02685 2.10913 2.15267 2.02647 2.10405 2.14930 2.02809 2.10579 2.08898 2.11084 2.08336 2.08358 2.10564 2.09397 2.08269 2.10580 2.09470 2.12090 2.07103 2.09125 2.12774 2.07296 2.08249 2.12712 2.07247 2.08359 2.11049 2.05887 2.11383 2.09514 2.06065 2.12740 2.09512 2.06089 2.12718 2.09443 2.08796 2.10080 2.09703 2.05884 2.12731 2.09678 2.05883 2.12757 2.01385 2.16562 2.10371 2.08313 2.08748 2.11258 2.09610 2.09389 2.09319 2.09561 2.09442 2.09316 2.10143 2.09132 2.09043 2.10079 2.09147 2.09093 1.94199 1.94199 1.83177 1.91600 1.91522 1.91522 3.14158 -0.00001 1.07132 -1.07129 -3.14158 -3.14159 -0.00001 0.00000 3.14158 0.00001 3.14159 -3.14158 0.00000 -3.14159 0.00000 0.00001 3.14159 0.00000 -3.14158 0.00000 3.14159 0.00000 -3.14158 0.00000 -3.14159 0.00000 -3.14158 0.00000 -3.14159 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 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-0.00004 -0.00008 -0.00002 -0.00002 -0.00005 -0.00005 -0.00011 -0.00013 -0.00012 0.00010 -0.00006 0.00004 0.00007 0.00004 0.00006 0.00006 0.00008 0.00009 0.00006 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00005 -0.00004 0.00003 -0.00003 0.00002 -0.00003 0.00009 -0.00008 0.00011 0.00000 0.00011 0.00000 0.00004 0.00004 0.00000 0.00000 0.00000 0.00042 0.00002 0.00001 -0.00003 0.00009 0.00004 0.00010 -0.00007 0.00001 0.00006 -0.00008 0.00006 0.00002 -0.00008 0.00003 0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00009 -0.00005 -0.00004 0.00008 -0.00004 -0.00004 -0.00011 0.00015 0.00002 -0.00011 0.00009 -0.00001 -0.00007 0.00009 -0.00005 -0.00005 0.00010 0.00002 0.00007 -0.00009 0.00002 0.00008 -0.00009 -0.00021 0.00015 0.00006 -0.00009 0.00014 -0.00005 -0.00008 0.00013 -0.00005 -0.00019 0.00009 0.00010 0.00001 0.00002 -0.00004 -0.00001 0.00006 -0.00004 -0.00001 0.00005 -0.00004 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00014 0.00014 -0.00025 0.00025 -0.00016 -0.00016 0.00000 0.00000 0.00026 -0.00026 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.64167 2.77241 2.72495 2.72294 2.72181 2.50477 2.64779 2.50842 2.64392 2.50640 2.64549 2.75892 2.76853 2.76710 2.71131 2.67744 2.70452 2.68282 2.70541 2.68311 2.67021 2.68813 2.68753 2.65217 2.06695 2.65484 2.06685 2.65459 2.06682 2.66473 2.06426 2.65367 2.06736 2.65397 2.06738 2.69832 2.06635 2.69051 2.06929 2.69092 2.06930 2.07038 2.07022 2.09160 2.09160 2.07772 2.05963 2.09238 2.09533 2.09548 2.08470 2.08537 2.08448 2.14714 2.02686 2.10919 2.15258 2.02653 2.10407 2.14922 2.02812 2.10584 2.08899 2.11085 2.08335 2.08355 2.10573 2.09391 2.08265 2.10588 2.09465 2.12086 2.07092 2.09141 2.12775 2.07286 2.08257 2.12711 2.07240 2.08368 2.11044 2.05882 2.11393 2.09516 2.06072 2.12731 2.09513 2.06097 2.12708 2.09422 2.08811 2.10086 2.09694 2.05898 2.12726 2.09670 2.05896 2.12752 2.01366 2.16571 2.10382 2.08314 2.08750 2.11254 2.09609 2.09395 2.09315 2.09560 2.09447 2.09312 2.10147 2.09134 2.09037 2.10083 2.09149 2.09087 1.94213 1.94213 1.83152 1.91625 1.91506 1.91506 3.14158 -0.00001 1.07157 -1.07156 -3.14158 3.14159 0.00000 -0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00001 3.14159 0.00000 -0.00001 -3.14159 0.00000 3.14158 0.00000 3.14159 0.00000 3.14159 0.00000 3.14159 0.00000 3.14158 0.00000 3.14159 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000019 0.002210 0.000300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.431465e-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 2 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 27 27 27 21 27 6 7 8 7 12 6 13 8 14 9 10 11 12 15 14 16 13 17 18 19 20 22 28 23 29 24 30 21 31 25 32 26 33 22 34 26 35 25 36 37 38 39 40 41 1.3978 1.4671 1.442 1.4409 1.4403 1.3255 1.4012 1.3274 1.3991 1.3264 1.4 1.46 1.4651 1.4644 1.4347 1.4169 1.4311 1.4196 1.4316 1.4198 1.413 1.4225 1.4221 1.4034 1.0938 1.4049 1.0937 1.4047 1.0937 1.4101 1.0924 1.4042 1.094 1.4044 1.094 1.4278 1.0935 1.4237 1.095 1.4239 1.095 1.0956 1.0955 1.1068 1.1068 1.0995 -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 = 0.0001|-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 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 21 6 6 7 7 6 8 2 2 4 2 2 3 2 2 5 6 6 12 7 7 14 8 8 13 3 3 9 4 4 11 5 5 10 9 9 22 10 10 23 11 11 24 12 12 21 13 13 25 14 14 26 1 1 18 15 15 21 16 16 26 17 17 25 19 19 24 20 20 23 1 1 1 39 39 40 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 7 8 8 12 13 14 4 9 9 3 10 10 5 11 11 12 15 15 14 16 16 13 17 17 9 18 18 11 19 19 10 20 20 22 28 28 23 29 29 24 30 30 21 31 31 25 32 32 26 33 33 18 22 22 21 34 34 26 35 35 25 36 36 24 37 37 23 38 38 39 40 41 40 41 41 117.9839 119.8833 120.0528 120.0638 119.4394 119.4806 119.4265 123.0258 116.1298 120.8444 123.3387 116.1082 120.5531 123.1459 116.201 120.6531 119.69 120.9421 119.3679 119.3804 120.6442 119.9754 119.3295 120.6533 120.0172 121.5187 118.6613 119.8199 121.9102 118.7721 119.3176 121.8753 118.7436 119.3811 120.9221 117.9644 121.1135 120.0426 118.0663 121.8911 120.0414 118.0804 121.8782 120.002 119.6311 120.3669 120.1512 117.9628 121.886 120.1368 117.9623 121.9009 115.3851 124.0811 120.5338 119.3544 119.6038 121.0419 120.0978 119.9713 119.9309 120.0693 120.0012 119.9294 120.4032 119.8239 119.773 120.3663 119.8323 119.8014 111.2676 111.2676 104.9528 109.7788 109.734 109.734 -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 = -0.0001|-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 = -0.0001|-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 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 27 27 21 21 21 7 7 8 8 6 6 8 8 6 6 7 7 12 12 7 7 13 13 6 6 14 14 8 8 2 2 4 4 2 2 3 3 2 2 5 5 6 6 15 15 6 6 12 12 7 7 16 16 7 7 14 14 8 8 17 17 8 8 13 13 3 3 9 9 4 4 11 11 5 5 10 10 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 1 1 18 18 16 16 35 35 17 17 36 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 21 21 27 27 27 6 6 6 6 7 7 7 7 8 8 8 8 7 7 12 12 6 6 13 13 8 8 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 22 22 22 22 26 26 26 26 25 25 25 18 22 39 40 41 4 9 4 9 3 10 3 10 5 11 5 11 2 10 9 18 2 9 11 19 2 11 10 20 12 15 12 15 14 16 14 16 13 17 13 17 3 18 3 18 22 28 22 28 5 20 5 20 23 29 23 29 4 19 4 19 24 30 24 30 21 31 21 31 25 32 25 32 26 33 26 33 21 34 21 34 26 35 26 35 25 36 25 36 1 22 1 22 24 37 24 37 23 38 23 38 15 34 15 34 20 38 20 38 19 37 19 179.9994 -0.0008 61.3819 -61.3806 -179.9994 180.0003 -0.0004 0.0002 -180.0005 0.0004 -180.0003 180.0005 -0.0003 180.0004 -0.0003 0.0003 -180.0004 -0.0002 180.0006 0.0 180.0 -0.0002 180.0006 0.0001 180.0 -0.0002 180.0005 0.0001 180.0 0.0002 180.0003 -180.0005 -0.0004 0.0001 180.0002 -180.0006 -0.0005 0.0002 180.0002 -180.0004 -0.0004 0.0 -180.0 -180.0001 -0.0001 180.0 0.0 0.0001 180.0 0.0 -180.0 -180.0001 -0.0001 180.0 0.0 0.0001 180.0 -0.0001 179.9999 -180.0002 -0.0001 -180.0 0.0 0.0001 180.0 180.0 0.0 0.0 180.0 180.0001 0.0001 0.0 -180.0 180.0 0.0 0.0 180.0 0.0 -180.0 180.0 0.0 -0.0001 -180.0001 180.0 0.0 0.0 -180.0 180.0 0.0 179.9998 0.0 -0.0001 180.0 0.0 -180.0 180.0001 0.0 0.0 -180.0 180.0 0.0 -179.9998 0.0002 0.0 -180.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.26159999999976 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4.901538 2.474787 2.425699 2.809743 3.800898 1.464352 4.268783 4.271467 0.000000 3.682226 2.806108 1.401192 3.717861 5.061106 2.503011 2.354985 4.245145 1.434706 3.711048 5.101930 0.000000 7.864111 2.801871 5.059902 1.399111 3.712677 2.355310 4.241470 2.499524 3.708197 5.097387 1.431619 4.857691 0.000000 8.478194 2.801705 3.711674 5.058640 1.399958 4.242535 2.500422 2.354497 5.093618 1.431147 3.710469 4.854886 4.853424 0.000000 3.751530 3.777826 3.754036 2.870102 6.186361 2.503292 4.218609 4.995552 1.416874 5.683427 5.172494 2.461654 4.269210 6.487380 0.000000 7.367876 3.780818 2.863622 6.189586 3.760641 4.997465 2.506443 4.226242 5.167541 1.419649 5.690268 4.264780 6.492276 2.468561 6.540555 0.000000 9.911203 3.780817 6.190313 3.760969 2.865586 4.228162 4.997864 2.506035 5.687787 5.170730 1.419809 6.496814 2.469631 4.265524 6.551324 6.548632 0.000000 2.373249 4.218910 2.420548 4.887911 6.436012 3.795217 3.631404 5.657404 2.463952 4.844491 6.488422 1.412979 6.133419 6.108306 2.832217 5.089706 7.892449 0.000000 8.833865 4.224213 6.445322 2.428321 4.887812 3.641812 5.663343 3.798845 4.852976 6.492166 2.463164 6.122034 1.422456 6.135497 5.106604 7.896391 2.838420 7.316215 0.000000 9.678029 4.223705 4.886687 6.443386 2.428411 5.664072 3.799843 3.640493 6.488294 2.463275 4.853632 6.136588 6.116987 1.422132 7.891034 2.838179 5.099399 7.307188 7.316181 0.000000 1.397839 5.086241 3.713555 5.107773 7.450342 4.291572 4.799114 6.507801 2.831611 6.119259 7.099015 2.444875 6.471313 7.299430 2.443967 6.473667 8.518515 1.410090 7.469708 8.565974 0.000000 2.495902 4.915746 4.243018 4.273198 7.349366 3.791808 5.042548 6.235482 2.453732 6.479273 6.537925 2.842037 5.672289 7.468776 1.403432 7.106199 7.930616 2.464316 6.483196 8.829150 1.427837 0.000000 8.712699 4.911717 4.267803 7.346382 4.237799 6.232563 3.790687 5.040182 6.531166 2.446647 6.476060 5.668987 7.465410 2.838130 7.919120 1.404877 7.102922 6.470069 8.825822 2.453738 7.863013 8.510714 0.000000 10.677116 4.911861 7.347460 4.238162 4.269617 5.042103 6.232671 3.790024 6.474333 6.534389 2.446652 7.470302 2.839338 5.669555 7.107952 7.926842 1.404738 8.823317 2.454236 6.479646 9.280259 8.511247 8.507297 0.000000 10.189266 5.087276 7.454121 3.715304 5.106261 4.804350 6.509442 4.293268 6.121339 7.099091 2.828982 7.307216 2.449873 6.471013 6.483975 8.518400 2.450559 8.568048 1.404243 7.467649 8.812949 7.870062 9.279184 1.423915 0.000000 9.779489 5.087408 5.105104 7.452988 3.715658 6.510261 4.294614 4.803211 7.095910 2.829570 6.122783 6.471623 7.302611 2.449558 8.512221 2.450842 6.477489 7.458522 8.569277 1.404409 8.808260 9.282980 1.423698 7.866723 8.811487 0.000000 1.467126 7.501436 6.124854 7.158533 9.891089 6.568590 7.251472 8.902621 5.134464 8.545918 9.363834 4.899280 8.557083 9.751787 4.291115 8.786867 10.771683 3.720571 9.354842 11.002257 2.455807 2.888571 10.146611 11.396419 10.748208 11.176520 0.000000 4.665737 4.120675 4.627953 2.516761 6.401341 2.695698 4.863392 5.121017 2.158068 6.301677 4.982079 3.441945 3.847724 6.917703 1.093765 7.300198 6.273579 3.925680 4.420972 8.339376 3.446398 2.179987 8.642233 6.624892 5.824296 9.099795 4.969210 0.000000 6.564766 4.121366 2.508776 6.401010 4.632301 5.119428 2.697240 4.868232 4.974391 2.161651 6.305388 3.839441 6.918967 3.446734 6.258001 1.093733 7.305299 4.400943 8.340992 3.931557 5.810263 6.619120 2.189402 8.646750 9.102369 3.455314 8.013714 7.131785 0.000000 10.476043 4.121224 6.401274 4.632686 2.511186 4.870168 5.120344 2.697374 6.302489 4.977120 2.161937 6.923144 3.447748 3.841376 7.306644 6.267139 1.093715 8.335821 3.931781 4.410820 9.101849 8.650486 6.616084 2.189126 3.455053 5.814400 11.434405 7.143666 7.138338 0.000000 2.581536 4.842061 2.640011 5.849425 6.850018 4.672097 3.961709 6.245889 3.453272 4.934373 7.232123 2.171652 7.027406 6.305150 3.924597 4.866463 8.605064 1.092380 8.270438 7.365951 2.176937 3.455868 6.172912 9.626854 9.476079 7.309144 4.045739 5.018034 4.002442 8.943152 0.000000 8.604770 4.825995 6.834907 2.621801 5.837842 3.945877 6.229577 4.660685 4.916334 7.217073 3.443107 6.292198 2.163247 7.015173 4.857637 8.589536 3.932137 7.349259 1.094015 8.258608 7.293648 6.158671 9.612246 3.457987 2.189011 9.463611 8.961483 3.997192 8.926697 5.025247 8.368322 0.000000 10.622529 4.824852 5.836651 6.832026 2.621379 6.230080 4.661365 3.944335 7.212691 3.442983 4.915407 7.016347 6.286544 2.162962 8.584655 3.931895 4.847853 8.249638 7.346879 1.094028 9.460174 9.615136 3.457691 6.154646 7.290068 2.189326 11.910779 8.925714 5.025017 3.984863 8.376495 8.357637 0.000000 2.783795 5.890720 5.336525 4.921132 8.318088 4.665411 6.112603 7.152480 3.439579 7.557895 7.308059 3.935526 6.301394 8.511497 2.163705 8.199664 8.664169 3.458705 6.928044 9.885699 2.201077 1.093507 9.604207 9.112543 8.331938 10.368317 2.580683 2.508851 7.701746 9.454928 4.365637 6.442395 10.645914 0.000000 9.050082 5.894758 4.928450 8.323500 5.332718 7.158900 4.674027 6.114697 7.313381 3.439662 7.558588 6.310687 8.514086 3.933131 8.664384 2.170204 8.197654 6.929518 9.887744 3.442564 8.339280 9.125562 1.095021 9.602113 10.367823 2.186712 10.509162 9.457366 2.529818 7.697919 6.470619 10.649587 4.363107 10.213355 0.000000 11.766219 5.895021 8.324580 5.333079 4.930834 6.116720 7.159422 4.673781 7.556841 7.316656 3.439901 8.519026 3.934340 6.312273 8.202716 8.673049 2.170403 9.885027 3.442893 6.939526 10.368868 9.606059 9.122601 1.095025 2.186895 8.343567 12.491422 7.706895 9.462943 2.529953 10.664660 4.363101 6.454121 10.199974 10.210181 0.000000 10.977499 6.153506 8.491944 4.594673 6.178741 5.770389 7.583329 5.388843 7.019737 8.194520 3.924544 8.267102 3.442266 7.552706 7.234011 9.613886 3.439880 9.481886 2.168512 8.515083 9.623677 8.588158 10.367806 2.185661 1.095578 9.872204 11.433543 6.466483 10.191051 4.361194 10.425177 2.527096 8.283988 8.945459 11.457714 2.514285 0.000000 10.805762 6.153488 6.177477 8.490562 4.594943 7.584099 5.390108 5.769214 8.191251 3.925051 7.020642 7.553151 8.262305 3.441947 9.607635 3.440212 7.226232 8.505846 9.482195 2.168685 9.868881 10.371536 2.185706 8.584735 9.621560 1.095496 12.216875 10.188509 4.361547 6.455419 8.302790 10.413231 2.527610 11.458306 2.514521 8.957566 10.657957 0.000000 2.134375 7.586528 6.408655 7.040283 9.990464 6.566299 7.458738 8.949257 5.187706 8.793634 9.310742 5.132485 8.427906 9.940249 4.216919 9.125617 10.698509 4.092309 9.140418 11.223663 2.782277 2.875829 10.497745 11.249609 10.535660 11.471092 1.106830 4.764921 8.407714 11.407373 4.542693 8.686101 12.095809 2.377216 10.911385 12.339566 11.172996 12.523968 0.000000 2.134375 7.586514 6.408641 7.040273 9.990453 6.566285 7.458724 8.949245 5.187693 8.793621 9.310732 5.132472 8.427897 9.940239 4.216908 9.125605 10.698502 4.092297 9.140413 11.223654 2.782267 2.875821 10.497734 11.249604 10.535656 11.471083 1.106830 4.764911 8.407701 11.407366 4.542682 8.686096 12.095801 2.377213 10.911375 12.339561 11.172993 12.523960 1.810869 0.000000 2.047862 8.412747 6.838321 8.214443 10.763727 7.562314 8.037282 9.833723 6.111278 9.258704 10.368998 5.715166 9.610548 10.525857 5.356221 9.359932 11.783276 4.420630 10.439032 11.721901 3.326696 3.959827 10.678655 12.448476 11.828989 11.789082 1.099481 6.064662 8.505709 12.410238 4.505838 10.058901 12.670217 3.674602 10.943164 13.543299 12.526195 12.799942 1.804366 1.804367 0.000000 0.2438279 0.1481483 0.0922109 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= 283 283 286 286 288 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18145 NPrTT= 95004 LenC2= 15001 LenP2D= 47180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.90D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 283 283 286 288 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1139.10220906219 -1138.85817908369 0.244029978495 -1139.40469015893 -0.546511075239 -1139.45576070373 -0.051070544802 -1139.50170966327 -0.045948959537 -1139.50704790228 -0.005338239010 -1139.50775946197 -0.000711559697 -1139.50779291133 -0.000033449358 -1139.50782358682 -0.000030675485 -1139.50768954977 0.000134037052 -1139.50770973659 -0.000020186823 -1139.50770173408 0.000008002511 -1139.50771075155 -0.000009017473 -1139.50771110605 -0.000000354495 -1139.50771111050 -0.000000004450 -1139.50771111064 -0.000000000147 -1139.50771111074 -0.000000000098 -1139.50771111072 0.000000000022 -1139.50771111 18 1.134682296880e+03 -7.079076167329e+03 2.591066496039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 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. 7.71343692e-01 -4.84784662e-01 -7.64543525e-05 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010840913 0.007890327 -0.000000946 -0.000425037 -0.000843851 0.000008136 0.009696462 0.005192960 0.000002031 -0.002219051 -0.012243156 0.000001689 -0.009685723 0.007350744 0.000005025 -0.008468125 0.010265943 -0.000014319 -0.003187466 -0.010282354 -0.000006783 0.012178205 0.000178404 -0.000010211 -0.002006665 -0.004305140 0.000005432 0.006116834 -0.001383946 0.000001495 -0.001925970 0.006635899 0.000002253 -0.015914822 0.009345903 0.000001518 0.018513325 0.004126100 0.000003970 -0.005330167 -0.017286536 0.000001247 -0.011060386 -0.010836336 0.000003609 0.014968080 -0.002170672 0.000000990 -0.005799203 0.013777323 0.000002578 -0.004989611 -0.001405660 0.000000992 0.009077097 -0.000228042 0.000000006 -0.004773204 -0.007917727 -0.000000171 -0.004940393 0.009358454 -0.000001560 0.006993811 -0.000558924 -0.000001838 -0.000816012 0.010693830 -0.000000810 -0.008904058 -0.005796911 -0.000000249 -0.006274775 -0.012249529 -0.000002367 -0.007417158 0.011830605 -0.000000391 0.004798451 0.013039427 0.000000609 -0.001956132 0.002315370 -0.000002372 -0.000191484 -0.002424691 -0.000000226 0.001957979 0.001219374 -0.000000604 0.000005941 0.000476274 0.000000285 0.002621732 0.000002095 0.000000191 -0.001193373 -0.002247187 -0.000000621 0.004188044 -0.004054479 0.000001860 0.001392082 0.003921937 0.000000143 -0.004235370 -0.000790807 -0.000000527 -0.000456854 -0.003113403 0.000000755 -0.002394267 0.001866299 0.000000521 0.002715864 -0.006749704 -0.004987578 0.002715900 -0.006748952 0.004986257 0.005784586 -0.005849264 -0.000000020 0.018513325 0.005969094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.51405976987 -1139.51406273649 -0.000002966618 -1139.51406189408 0.000000842411 -1139.51406302633 -0.000001132250 -1139.51406305361 -0.000000027283 -1139.51406305610 -0.000000002484 -1139.51406305683 -0.000000000736 -1139.51406305688 -0.000000000050 -1139.51406305689 -0.000000000010 -1139.51406306 9 1.134027404788e+03 -7.061576617844e+03 2.582639558837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.804716 -14.092222 -14.001106 -14.000790 -13.999893 -10.001602 -10.001286 -10.000905 -9.979750 -9.959941 -9.955208 -9.953076 -9.952668 -9.929965 -9.929378 -9.926713 -9.919314 -9.918943 -9.918537 -9.918144 -9.914523 -9.913929 -9.913536 -9.913271 -9.911597 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85935 0.94636 0.90078 0.96233 1.16264 1.30365 0.15475 0.35737 0.47634 1.15927 0.83086 0.82896 0.75999 0.98396 0.98386 1.09551 0.14336 0.14428 0.42336 1.15965 0.83032 0.87727 0.75315 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0.21299 0.50993 0.21028 0.51016 0.21141 0.50799 0.20857 0.51264 0.22766 0.51248 0.22685 0.51490 0.23947 0.51532 0.25170 0.51538 0.25215 0.51540 0.25221 0.51534 0.25156 0.51158 0.26370 0.51158 0.26370 0.51254 0.23814 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 O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.255907 -0.353416 -0.040643 -0.043494 -0.040758 0.070650 0.067533 0.074934 0.156669 0.148702 0.147508 0.132273 0.087224 0.083642 -0.356112 -0.336787 -0.338009 -0.520547 -0.364766 -0.363267 0.358989 -0.372781 -0.247506 -0.248639 -0.211987 -0.211857 -0.536244 0.277248 0.279783 0.278425 0.283443 0.259694 0.260670 0.245635 0.232984 0.232470 0.232389 0.233099 0.224722 0.224722 0.249312 0.00000 6.84264154e-01 -5.23589813e-01 -3.21982333e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7392 -1.3308 -0.0001 2.1900 -118.4923 -135.9202 -161.4458 -10.1699 -0.0011 0.0007 20.1271 2.6992 -22.8264 -10.1699 -0.0011 0.0007 160.6974 21.7746 -0.0557 -63.4349 -69.9047 -0.0196 4.1316 2.5742 -0.0142 -0.0005 -6898.4204 -4902.8280 -179.4020 -357.6827 0.0690 -5.3663 -0.0321 0.1287 -0.0655 -2160.9411 -1629.4754 -1094.5891 -0.0086 0.0241 -4.1679 0 -1139.5140631 5.422E-9 3.182E-5 14.9640402,2.0068089,-16.9708491,-7.5610595,-0.0007833,0.0005256 C01 [X(C22H14N4O1)] 0.6842642 -0.5235898 -0.0000322 @ 0.000089104 -0.000015467 0.000000220 0.000025507 -0.000033551 0.000000681 0.000010205 -0.000052818 0.000000376 -0.000023473 0.000001263 0.000000430 0.000046362 0.000019762 0.000000365 0.000061516 0.000003081 -0.000001158 -0.000037100 0.000086450 -0.000001176 -0.000060599 -0.000057294 -0.000001101 -0.000053820 -0.000070894 0.000000280 0.000076504 -0.000059751 0.000000308 0.000014228 0.000084734 0.000000297 -0.000012379 0.000004859 0.000000260 -0.000007232 0.000040061 0.000000154 0.000017807 -0.000024099 0.000000191 -0.000035249 0.000009134 0.000000124 -0.000001376 0.000008244 0.000000143 -0.000001121 0.000000453 0.000000131 0.000034734 0.000127322 -0.000000051 0.000062883 -0.000043842 -0.000000036 -0.000065992 -0.000019099 -0.000000053 -0.000096189 -0.000023942 -0.000000231 0.000033225 -0.000051092 0.000000067 0.000062003 0.000032253 -0.000000030 -0.000056723 0.000034080 -0.000000031 0.000028606 -0.000015467 -0.000000028 -0.000031315 -0.000023018 -0.000000040 -0.000039912 -0.000008990 -0.000000074 -0.000016964 -0.000010048 -0.000000011 -0.000003549 0.000012028 -0.000000022 -0.000010261 -0.000007046 -0.000000025 0.000004276 -0.000016003 -0.000000002 -0.000020759 -0.000003811 0.000000013 0.000006109 0.000019086 0.000000019 -0.000021938 0.000022625 -0.000000027 -0.000005058 0.000004012 -0.000000014 -0.000000975 -0.000006002 0.000000011 -0.000011452 -0.000010350 0.000000006 -0.000003764 0.000015316 0.000000018 0.000023114 0.000013911 -0.000011022 0.000023139 0.000013918 0.000011052 -0.000002124 -0.000000007 -0.000000013 336.26159999999976 AuxInfo=1/0/N:27,24,23,25,26,17,16,19,20,22,15,18,21,11,10,9,13,14,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2/rA:41ONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s1s18;s15s21;s16;s17;s19s24;s20s23;s1;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000200131 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C22H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.26159999999976 0 1 AuxInfo=1/0/N:27,24,23,25,26,17,16,19,20,22,15,18,21,11,10,9,13,14,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2/rA:41ONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s1s18;s15s21;s16;s17;s19s24;s20s23;s1;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2002.inp" -scrdir="/scratch/" chk=000200131-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 000200131 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000032 0.001510 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.604265e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2205.3955910071 298 704 298 91 91 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 41 41 41 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 0 336.26159999999976 AuxInfo=1/0/N:27,24,23,25,26,17,16,19,20,22,15,18,21,11,10,9,13,14,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2/rA:41ONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s1s18;s15s21;s16;s17;s19s24;s20s23;s1;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423159 0.000000 4.792488 2.435626 0.000000 6.493570 2.434699 4.218714 0.000000 8.741371 2.433656 4.215991 4.216159 0.000000 5.686379 1.441981 2.891318 1.327409 3.728506 0.000000 5.991507 1.440868 1.325486 3.727429 2.890550 2.495152 0.000000 7.856154 1.440288 3.727988 2.889830 1.326355 2.496782 2.495956 0.000000 4.227006 2.462792 2.474590 2.425070 4.896371 1.460017 2.803548 3.796813 0.000000 7.214794 2.465893 2.424421 4.900507 2.474691 3.800850 1.465108 2.807997 4.267726 0.000000 8.491424 2.466003 4.901538 2.474787 2.425699 2.809743 3.800899 1.464352 4.268784 4.271467 0.000000 3.682226 2.806108 1.401193 3.717861 5.061106 2.503011 2.354985 4.245145 1.434705 3.711048 5.101930 0.000000 7.864111 2.801871 5.059902 1.399111 3.712677 2.355310 4.241471 2.499524 3.708198 5.097388 1.431620 4.857691 0.000000 8.478194 2.801706 3.711674 5.058639 1.399958 4.242535 2.500422 2.354498 5.093619 1.431147 3.710469 4.854886 4.853424 0.000000 3.751530 3.777827 3.754036 2.870103 6.186362 2.503292 4.218610 4.995553 1.416874 5.683427 5.172494 2.461654 4.269211 6.487380 0.000000 7.367876 3.780818 2.863622 6.189585 3.760641 4.997465 2.506443 4.226242 5.167541 1.419649 5.690268 4.264780 6.492276 2.468561 6.540555 0.000000 9.911203 3.780817 6.190312 3.760969 2.865586 4.228161 4.997864 2.506034 5.687787 5.170730 1.419809 6.496814 2.469631 4.265523 6.551325 6.548632 0.000000 2.373248 4.218910 2.420549 4.887912 6.436012 3.795218 3.631404 5.657405 2.463951 4.844491 6.488423 1.412980 6.133420 6.108306 2.832217 5.089706 7.892449 0.000000 8.833866 4.224213 6.445321 2.428322 4.887812 3.641812 5.663343 3.798845 4.852976 6.492166 2.463165 6.122034 1.422456 6.135497 5.106604 7.896391 2.838421 7.316215 0.000000 9.678029 4.223706 4.886687 6.443386 2.428411 5.664072 3.799843 3.640493 6.488295 2.463275 4.853631 6.136588 6.116987 1.422132 7.891034 2.838180 5.099399 7.307188 7.316181 0.000000 1.397839 5.086241 3.713555 5.107773 7.450342 4.291573 4.799113 6.507801 2.831610 6.119258 7.099015 2.444875 6.471314 7.299430 2.443967 6.473667 8.518515 1.410090 7.469708 8.565974 0.000000 2.495902 4.915745 4.243018 4.273198 7.349365 3.791808 5.042547 6.235482 2.453732 6.479273 6.537925 2.842037 5.672289 7.468776 1.403431 7.106199 7.930616 2.464315 6.483196 8.829150 1.427837 0.000000 8.712699 4.911717 4.267804 7.346381 4.237799 6.232563 3.790687 5.040182 6.531166 2.446648 6.476060 5.668987 7.465410 2.838130 7.919120 1.404878 7.102921 6.470069 8.825822 2.453738 7.863013 8.510714 0.000000 10.677116 4.911861 7.347460 4.238162 4.269616 5.042102 6.232671 3.790024 6.474334 6.534389 2.446651 7.470302 2.839337 5.669555 7.107952 7.926842 1.404738 8.823318 2.454237 6.479645 9.280259 8.511246 8.507297 0.000000 10.189265 5.087275 7.454120 3.715304 5.106261 4.804349 6.509442 4.293267 6.121339 7.099091 2.828982 7.307216 2.449872 6.471013 6.483975 8.518400 2.450559 8.568047 1.404243 7.467649 8.812949 7.870062 9.279184 1.423915 0.000000 9.779489 5.087408 5.105105 7.452987 3.715658 6.510261 4.294614 4.803211 7.095910 2.829570 6.122782 6.471623 7.302611 2.449557 8.512221 2.450843 6.477488 7.458522 8.569277 1.404408 8.808260 9.282980 1.423698 7.866722 8.811486 0.000000 1.467126 7.501436 6.124854 7.158533 9.891089 6.568590 7.251472 8.902621 5.134463 8.545918 9.363834 4.899280 8.557083 9.751787 4.291114 8.786866 10.771683 3.720571 9.354842 11.002256 2.455807 2.888572 10.146611 11.396419 10.748208 11.176520 0.000000 4.665737 4.120676 4.627952 2.516762 6.401342 2.695698 4.863392 5.121018 2.158068 6.301677 4.982080 3.441945 3.847725 6.917704 1.093764 7.300198 6.273579 3.925680 4.420973 8.339377 3.446398 2.179987 8.642233 6.624892 5.824297 9.099795 4.969209 0.000000 6.564765 4.121366 2.508776 6.401009 4.632302 5.119429 2.697239 4.868233 4.974391 2.161651 6.305388 3.839442 6.918968 3.446734 6.258001 1.093733 7.305299 4.400943 8.340993 3.931558 5.810262 6.619120 2.189403 8.646750 9.102369 3.455315 8.013714 7.131785 0.000000 10.476043 4.121225 6.401274 4.632686 2.511187 4.870168 5.120345 2.697374 6.302490 4.977121 2.161937 6.923144 3.447748 3.841377 7.306644 6.267140 1.093715 8.335822 3.931781 4.410820 9.101849 8.650486 6.616084 2.189125 3.455052 5.814400 11.434406 7.143667 7.138339 0.000000 2.581535 4.842061 2.640011 5.849424 6.850018 4.672097 3.961709 6.245889 3.453272 4.934373 7.232123 2.171652 7.027406 6.305150 3.924597 4.866463 8.605064 1.092380 8.270438 7.365951 2.176937 3.455867 6.172913 9.626854 9.476078 7.309144 4.045738 5.018033 4.002442 8.943153 0.000000 8.604770 4.825994 6.834907 2.621801 5.837842 3.945876 6.229577 4.660684 4.916334 7.217073 3.443107 6.292197 2.163246 7.015172 4.857637 8.589536 3.932137 7.349259 1.094014 8.258608 7.293648 6.158670 9.612245 3.457986 2.189010 9.463610 8.961483 3.997193 8.926696 5.025247 8.368321 0.000000 10.622529 4.824853 5.836651 6.832025 2.621379 6.230080 4.661365 3.944335 7.212692 3.442984 4.915407 7.016347 6.286545 2.162962 8.584656 3.931896 4.847853 8.249639 7.346880 1.094028 9.460174 9.615136 3.457691 6.154646 7.290068 2.189326 11.910779 8.925714 5.025017 3.984864 8.376496 8.357637 0.000000 2.783795 5.890719 5.336525 4.921132 8.318089 4.665411 6.112603 7.152481 3.439579 7.557895 7.308060 3.935526 6.301394 8.511497 2.163705 8.199663 8.664169 3.458704 6.928044 9.885699 2.201077 1.093507 9.604207 9.112543 8.331938 10.368317 2.580683 2.508851 7.701746 9.454928 4.365637 6.442394 10.645914 0.000000 9.050082 5.894758 4.928450 8.323499 5.332718 7.158900 4.674027 6.114698 7.313382 3.439663 7.558588 6.310688 8.514086 3.933131 8.664385 2.170205 8.197653 6.929518 9.887745 3.442564 8.339281 9.125562 1.095021 9.602113 10.367822 2.186712 10.509162 9.457367 2.529818 7.697920 6.470620 10.649586 4.363107 10.213355 0.000000 11.766219 5.895021 8.324579 5.333079 4.930834 6.116719 7.159422 4.673780 7.556841 7.316656 3.439901 8.519025 3.934340 6.312273 8.202716 8.673049 2.170403 9.885027 3.442893 6.939525 10.368868 9.606059 9.122601 1.095025 2.186896 8.343566 12.491422 7.706895 9.462943 2.529953 10.664660 4.363101 6.454121 10.199974 10.210181 0.000000 10.977500 6.153506 8.491944 4.594673 6.178742 5.770389 7.583329 5.388843 7.019737 8.194520 3.924545 8.267102 3.442266 7.552707 7.234011 9.613886 3.439881 9.481886 2.168512 8.515084 9.623677 8.588158 10.367806 2.185662 1.095578 9.872204 11.433543 6.466483 10.191051 4.361194 10.425177 2.527096 8.283988 8.945459 11.457714 2.514286 0.000000 10.805762 6.153488 6.177477 8.490562 4.594943 7.584099 5.390108 5.769214 8.191251 3.925051 7.020642 7.553151 8.262306 3.441947 9.607636 3.440212 7.226232 8.505846 9.482195 2.168685 9.868880 10.371536 2.185705 8.584735 9.621560 1.095496 12.216875 10.188509 4.361547 6.455420 8.302790 10.413231 2.527610 11.458306 2.514521 8.957566 10.657958 0.000000 2.134376 7.586528 6.408655 7.040284 9.990464 6.566300 7.458739 8.949258 5.187706 8.793634 9.310743 5.132485 8.427906 9.940250 4.216919 9.125617 10.698510 4.092309 9.140419 11.223664 2.782277 2.875830 10.497745 11.249610 10.535661 11.471093 1.106829 4.764921 8.407714 11.407374 4.542693 8.686102 12.095810 2.377217 10.911385 12.339566 11.172996 12.523968 0.000000 2.134376 7.586514 6.408641 7.040273 9.990454 6.566286 7.458724 8.949246 5.187693 8.793622 9.310733 5.132472 8.427897 9.940239 4.216908 9.125605 10.698502 4.092297 9.140413 11.223655 2.782268 2.875821 10.497735 11.249604 10.535656 11.471084 1.106830 4.764911 8.407701 11.407366 4.542682 8.686096 12.095801 2.377213 10.911376 12.339562 11.172993 12.523960 1.810869 0.000000 2.047863 8.412748 6.838321 8.214443 10.763727 7.562314 8.037283 9.833724 6.111278 9.258704 10.368998 5.715167 9.610549 10.525857 5.356221 9.359932 11.783276 4.420630 10.439033 11.721901 3.326696 3.959827 10.678656 12.448477 11.828989 11.789083 1.099481 6.064661 8.505709 12.410239 4.505839 10.058901 12.670217 3.674601 10.943165 13.543299 12.526195 12.799942 1.804366 1.804367 0.000000 C22H14N4O 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 0 336.26159999999976 AuxInfo=1/0/N:27,24,23,25,26,17,16,19,20,22,15,18,21,11,10,9,13,14,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.2/rA:41ONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s1s18;s15s21;s16;s17;s19s24;s20s23;s1;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2438279 0.1481483 0.0922109 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= 18145 NPrTT= 95004 LenC2= 15001 LenP2D= 47180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.90D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 283 283 286 288 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1139.12073085489 -1139.21007108841 -0.089340233528 -1139.36595307472 -0.155881986307 -1138.56644275919 0.799510315527 -1139.45166216518 -0.885219405981 -1139.51064290760 -0.058980742424 -1139.51386670858 -0.003223800979 -1139.51411848925 -0.000251780673 -1139.51415778618 -0.000039296928 -1139.51416464817 -0.000006861990 -1139.51404334891 0.000121299260 -1139.51406313618 -0.000019787268 -1139.51405860492 0.000004531258 -1139.51406360291 -0.000004997994 -1139.51406378244 -0.000000179524 -1139.51406378389 -0.000000001456 -1139.51406378421 -0.000000000322 -1139.51406378424 -0.000000000028 -1139.51406378424 0.000000000005 -1139.51406378 19 1.134027402198e+03 -7.061576618588e+03 2.582639561599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 939524096 MDV= 939340731 LenX= 939340731 LenY= 939251486 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523384 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= 710000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 1.81D+03 2.25D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 4.56D+02 3.54D+00. 123 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 2.12D+00 1.19D-01. 123 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.16D-03 2.55D-03. 105 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 2.19D-07 3.64D-05. 24 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 3.35D-11 9.21D-07. 2 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 7.18D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 623 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 481.284 -3.257 415.094 -0.010 -0.007 102.636 1014.674 -22.399 914.741 -0.022 -0.015 161.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6323.500S Sun Nov 5 14:25:58 2017 -18.80472 -14.09222 -14.00111 -14.00079 -13.99989 -10.00160 -10.00129 -10.00090 -9.97975 -9.95994 -9.95521 -9.95308 -9.95267 -9.92997 -9.92938 -9.92671 -9.91931 -9.91894 -9.91854 -9.91814 -9.91452 -9.91393 -9.91354 -9.91327 -9.91160 -9.91101 -9.90805 -0.98091 -0.95711 -0.87941 -0.87878 -0.82863 -0.79033 -0.78868 -0.76933 -0.72383 -0.72207 -0.70294 -0.68510 -0.67899 -0.67108 -0.65160 -0.62366 -0.61778 -0.60048 -0.56203 -0.55483 -0.55404 -0.53479 -0.53183 -0.51363 -0.51207 -0.48335 -0.47753 -0.45035 -0.44158 -0.43931 -0.43689 -0.43337 -0.42270 -0.41943 -0.41071 -0.40459 -0.39602 -0.39042 -0.38642 -0.38317 -0.37930 -0.36940 -0.36753 -0.35531 -0.34251 -0.34139 -0.32920 -0.32732 -0.32542 -0.31995 -0.31843 -0.31803 -0.29488 -0.29107 -0.27086 -0.25726 -0.24811 -0.23220 -0.23015 -0.22152 -0.22101 -0.21865 -0.20403 -0.17937 -0.09150 -0.09082 -0.08718 -0.04041 -0.03283 -0.02955 0.00514 0.00752 0.03431 0.03479 0.08255 0.08521 0.09603 0.09695 0.11046 0.11142 0.11179 0.12266 0.12613 0.13239 0.13376 0.14096 0.14108 0.14557 0.14869 0.14946 0.16062 0.16380 0.16503 0.16610 0.16861 0.18165 0.18419 0.19723 0.19947 0.21076 0.21531 0.21565 0.22114 0.22367 0.22812 0.23259 0.23603 0.24049 0.25641 0.26091 0.26316 0.26758 0.26962 0.27053 0.28122 0.28900 0.29079 0.29345 0.29837 0.30202 0.30505 0.30704 0.31242 0.31502 0.32621 0.33412 0.33547 0.33736 0.33796 0.34136 0.34217 0.35249 0.35635 0.35852 0.36408 0.36907 0.37083 0.37291 0.37896 0.37936 0.38466 0.38680 0.39259 0.39879 0.39905 0.39941 0.40387 0.41207 0.41627 0.41806 0.41876 0.42700 0.43590 0.43722 0.44265 0.44645 0.45249 0.45851 0.47070 0.47450 0.47466 0.51592 0.52328 0.52446 0.53259 0.55162 0.55541 0.56342 0.56933 0.58180 0.59003 0.59258 0.59265 0.59452 0.61015 0.61805 0.61956 0.63334 0.64554 0.65302 0.66170 0.68516 0.68542 0.69173 0.69637 0.70032 0.70210 0.70466 0.72647 0.75342 0.75754 0.77094 0.78075 0.78135 0.78226 0.81428 0.83325 0.85611 0.87226 0.89531 0.90555 0.92161 0.92646 0.93024 0.95016 0.95984 0.97596 0.98971 0.99758 1.00137 1.01304 1.01570 1.01959 1.02651 1.03208 1.03623 1.03782 1.06737 1.07801 1.08874 1.13049 1.14178 1.14537 1.15317 1.15585 1.16365 1.17991 1.21810 1.22118 1.22862 1.23626 1.24193 1.27703 1.32255 1.33847 1.36949 1.42685 1.46616 1.47338 1.50324 1.53748 1.54119 1.55997 1.77801 22.25057 22.37339 22.38019 22.50111 22.50379 22.51414 22.51758 22.56959 22.57452 22.57519 22.61052 22.61133 22.61190 22.67548 22.67983 22.69669 22.69988 22.71127 22.72513 22.77512 22.77825 22.79034 31.48814 31.57509 31.57634 31.59162 41.54673 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 O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.255907 -0.353418 -0.040644 -0.043494 -0.040759 0.070649 0.067539 0.074939 0.156671 0.148696 0.147509 0.132272 0.087219 0.083644 -0.356114 -0.336784 -0.338011 -0.520546 -0.364765 -0.363267 0.358989 -0.372781 -0.247507 -0.248640 -0.211986 -0.211857 -0.536245 0.277249 0.279783 0.278425 0.283443 0.259695 0.260670 0.245635 0.232984 0.232470 0.232388 0.233099 0.224722 0.224722 0.249312 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 25 26 27 O N N N N C C C C C C C C C C C C C C C C C C C C C C -0.255907 -0.353418 -0.040644 -0.043494 -0.040759 0.070649 0.067539 0.074939 0.156671 0.148696 0.147509 0.132272 0.087219 0.083644 -0.078865 -0.057001 -0.059585 -0.237103 -0.105071 -0.102597 0.358989 -0.127146 -0.014523 -0.016169 0.020402 0.021243 0.162511 0.00000 -6.83582886e-01 -5.24477026e-01 3.23174276e-05 4.81284147e+02 -3.25738701e+00 4.15094348e+02 -9.97797924e-03 -6.62678280e-03 1.02636213e+02 -0.0012 -0.0006 0.0010 5.9754 11.0471 11.3290 44.8628 58.4552 63.5489 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.8456 58.4304 63.5413 90.2488 97.5100 111.5414 147.3913 160.5722 169.2049 222.8560 227.1641 255.7978 271.7385 283.7594 287.0572 316.1134 318.8718 351.1011 353.4977 370.1506 439.2040 448.3930 464.8128 485.5951 516.5118 530.0320 539.5970 545.0477 557.5858 578.4332 592.6135 624.0758 624.6954 628.2928 664.5877 665.4800 670.8151 679.1625 705.3157 732.6175 761.6900 770.0909 780.8047 781.8115 797.5814 809.0801 826.1509 835.4919 889.1941 890.4418 892.2784 894.5181 896.9748 923.3158 977.7280 979.3302 979.6586 990.2541 1001.2198 1002.1725 1002.7366 1022.4938 1032.2925 1079.3266 1087.6524 1112.0366 1113.6503 1126.9576 1135.0056 1147.7415 1164.2881 1168.1988 1181.5451 1213.8109 1216.5874 1234.9122 1243.3642 1264.3817 1271.4354 1296.3274 1313.1386 1327.7519 1374.5777 1396.7798 1399.6438 1435.7499 1442.0341 1447.0556 1453.7782 1465.5296 1469.6614 1469.8850 1472.7658 1479.8158 1495.7404 1552.6675 1561.3405 1562.9909 1582.4707 1583.3350 1618.9149 1620.9706 1632.0049 2967.0404 3058.0469 3130.8308 3135.2217 3135.4214 3152.0214 3152.5122 3157.5174 3167.4485 3168.1991 3175.6343 3176.1602 3176.5656 3184.7425 4.8887 4.5918 5.0634 4.2194 3.9359 4.8858 5.3692 5.1410 5.2306 1.5618 4.0435 2.5094 7.0852 7.5394 5.2870 5.3967 6.5234 6.4912 5.1015 5.6629 3.3698 3.2809 5.6919 3.4816 7.3731 3.6107 8.5368 3.6373 7.1845 7.1014 7.7296 4.6972 7.0123 8.2477 7.2194 5.2237 5.7282 6.4784 4.3959 7.1602 3.5438 4.1419 1.3672 1.3735 3.9407 6.6569 1.6442 6.6093 7.2327 1.6097 1.4859 1.4719 7.9066 6.4553 1.3673 1.3500 1.3561 6.3318 1.3314 3.5404 1.3320 2.1471 1.9870 3.7864 3.4908 1.2576 1.7163 1.9406 1.8609 1.6945 1.1684 1.1129 1.7967 2.6517 2.4767 2.4337 2.9994 1.8403 2.1044 3.0121 2.7275 2.5055 7.3640 9.5165 10.0738 1.2495 3.5306 2.5738 2.6096 3.8291 3.1122 1.0496 1.2444 3.5138 4.4290 7.5118 7.5467 7.0969 9.2101 8.9569 7.4792 7.3383 7.7474 1.0326 1.1042 1.0999 1.0862 1.0863 1.0905 1.0906 1.0873 1.0950 1.0950 1.0995 1.0993 1.0961 1.0928 0.0058 0.0092 0.0120 0.0202 0.0220 0.0358 0.0687 0.0781 0.0882 0.0457 0.1229 0.0967 0.3083 0.3577 0.2567 0.3177 0.3908 0.4715 0.3756 0.4571 0.3830 0.3886 0.7245 0.4837 1.1589 0.5976 1.4645 0.6366 1.3160 1.3999 1.5994 1.0779 1.6123 1.9183 1.8787 1.3630 1.5187 1.7606 1.2885 2.2643 1.2114 1.4472 0.4911 0.4946 1.4770 2.5675 0.6612 2.7183 3.3693 0.7520 0.6970 0.6939 3.7480 3.2424 0.7701 0.7628 0.7668 3.6582 0.7863 2.0950 0.7891 1.3226 1.2475 2.5988 2.4331 0.9163 1.2541 1.4522 1.4124 1.3151 0.9331 0.8948 1.4778 2.3019 2.1598 2.1867 2.7320 1.7334 2.0043 2.9823 2.7710 2.6025 8.1979 10.9392 11.6273 1.5176 4.3256 3.1754 3.2496 4.8455 3.9605 1.3361 1.5902 4.5336 5.8381 10.6697 10.8393 10.2149 13.5889 13.2299 11.5492 11.3605 12.1576 5.3561 6.0841 6.3524 6.2908 6.2921 6.3832 6.3859 6.3872 6.4726 6.4757 6.5328 6.5342 6.5166 6.5306 1.8612 1.7011 1.6728 0.1502 3.8837 1.1658 2.3572 0.2723 0.1910 0.0258 2.5511 0.0481 1.0224 4.6411 0.2935 1.0675 4.2127 1.1361 0.3184 2.9961 0.0027 0.0648 3.6319 18.1954 19.5362 7.7688 1.9493 0.0299 0.4145 14.5373 4.9718 1.2135 5.4981 1.5701 1.4555 0.0636 0.8954 1.9611 10.5892 9.4084 1.1755 1.0976 118.1395 57.4798 1.7715 0.9720 31.4745 2.2322 3.3483 34.6924 1.9372 0.0038 3.8628 0.1900 1.3083 0.1073 6.7112 30.7656 0.1297 54.0399 0.1357 15.3593 1.1815 23.6598 11.2476 0.1848 22.9665 108.7501 65.4118 24.8614 9.7927 10.2172 53.8833 29.2157 60.2238 134.1446 28.4689 9.5840 102.6827 48.7050 7.2487 18.9281 6.8337 20.8084 34.4463 16.1826 4.1090 12.2783 8.8303 15.6900 99.6832 14.1938 200.8178 72.7232 74.6857 6.2590 96.3216 61.8437 610.2734 771.2407 32.4605 10.0762 89.3108 88.2440 43.8408 26.6677 3.9444 4.9505 14.4838 14.2911 1.7957 7.8222 7.9402 34.0086 28.3256 10.5906 1.7584 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 0.16 0.00 0.00 -0.07 0.00 0.00 0.14 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 0.08 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.30 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.24 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 -0.19 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.27 0.00 0.00 -0.06 0.00 0.00 -0.14 -0.13 -0.01 -0.31 0.13 0.01 -0.31 0.00 0.00 -0.42 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.20 0.00 0.00 0.05 0.00 0.00 0.12 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 0.13 0.00 0.00 0.04 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 -0.34 0.00 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.32 0.00 0.00 -0.11 0.00 0.00 -0.23 0.00 0.00 -0.29 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 0.05 0.00 0.00 -0.27 -0.03 -0.16 -0.21 0.03 0.16 -0.21 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.16 0.00 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