Gaussian 09 GINC-KIMIK2064 CBGUSER 000258875 EM64L-G09RevD.01 21-Feb-2018 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 252.18339999999984 0 1 AuxInfo=1/0/N:13,14,20,18,19,16,17,7,8,5,6,11,9,15,12,10,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:46OONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s9;s4;s2s11;s10;s10;s12;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s13;s14;s14;s14;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30472.inp" -scrdir="/scratch/" chk=000258875.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 000258875 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 16 16 14 14 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 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 10 40 12 41 5 6 9 7 8 11 7 21 22 8 23 24 25 26 27 28 10 29 30 13 14 12 31 32 15 33 34 35 36 37 38 39 16 17 18 42 19 43 20 44 20 45 46 1.4505 0.9718 1.4399 0.9884 1.5001 1.5014 1.4977 1.5013 1.5006 1.4969 1.5399 1.1116 1.1162 1.5424 1.1103 1.1117 1.1115 1.1111 1.1106 1.1123 1.552 1.1135 1.1111 1.5252 1.5359 1.5489 1.1091 1.1131 1.5132 1.1153 1.092 1.096 1.1011 1.0966 1.0947 1.0941 1.4028 1.4008 1.3973 1.0876 1.3976 1.0932 1.3991 1.0882 1.3984 1.0885 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 10 12 5 5 6 7 7 8 3 3 3 7 7 21 3 3 3 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 3 3 3 10 10 29 1 1 1 9 9 13 4 4 4 12 12 31 2 2 2 11 11 15 10 10 10 34 34 35 10 10 10 37 37 38 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 40 41 6 9 9 8 11 11 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 10 29 30 29 30 30 9 13 14 13 14 14 12 31 32 31 32 32 11 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 17 17 18 42 42 19 43 43 20 44 44 20 45 45 19 46 46 111.35 109.0293 109.2174 110.9603 110.5534 109.8008 111.0795 111.1522 109.3265 112.8299 108.0559 109.9363 110.0312 106.5964 108.851 108.5898 113.0002 109.1257 109.7084 107.4938 109.372 112.6947 108.281 109.7175 109.1903 107.5085 109.499 108.4095 112.6586 109.2656 109.474 107.4628 111.4867 113.0014 108.6745 108.1081 108.306 107.0753 103.4289 109.5501 107.5264 114.3331 110.0502 111.4534 107.9306 114.1135 109.7866 110.3831 108.256 106.2371 109.8953 106.6374 106.7439 110.7241 111.528 111.1127 112.6971 111.1784 110.4056 108.1673 108.1585 105.9548 111.0293 111.6218 111.9088 106.8659 108.0486 107.1221 119.4186 120.6456 119.9358 119.8607 120.3518 119.7871 119.9767 119.1588 120.86 120.1868 119.8699 119.9431 120.1227 119.8284 120.0488 119.9163 120.0171 120.0664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 40 40 40 41 41 41 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 29 29 29 30 30 30 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 13 13 13 4 4 4 31 31 31 32 32 32 2 2 11 11 33 33 12 12 17 17 12 12 16 16 15 15 42 42 15 15 43 43 16 16 44 44 17 17 45 45 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 13 14 11 15 33 7 21 22 7 21 22 8 23 24 8 23 24 10 29 30 10 29 30 5 25 26 5 25 26 6 27 28 6 27 28 12 31 32 12 31 32 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 1 13 14 1 13 14 1 13 14 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 2 15 33 2 15 33 2 15 33 16 17 16 17 16 17 18 42 18 42 19 43 19 43 20 44 20 44 20 45 20 45 19 46 19 46 18 46 18 46 177.2783 54.9802 -66.2956 45.2064 165.2671 -75.885 61.2043 -61.4585 -179.052 -176.6771 60.6601 -56.9334 -61.2015 -179.8936 60.9425 176.4355 57.7433 -61.4206 77.0331 -44.9707 -163.6687 -161.6298 76.3663 -42.3317 59.3167 -63.0059 178.2053 -177.3296 60.3478 -58.441 -59.6843 -178.8121 62.3931 177.0047 57.8769 -60.9179 152.3365 -84.5767 34.5404 -85.088 37.9988 157.1159 -59.9945 64.0933 -178.3175 64.3791 -171.5331 -53.9439 -178.5147 -54.4269 63.1623 60.4029 179.0008 -63.5623 178.7582 -62.6438 54.7931 -63.7135 54.8845 172.3213 -79.5493 39.4993 165.8226 45.2388 164.2875 -69.3892 160.9339 -80.0175 46.3058 -66.4393 171.9267 54.6262 178.0261 56.3921 -60.9084 52.4359 -69.1982 173.5013 -54.1192 65.0078 -174.9422 57.875 177.0021 -62.948 -174.1951 -55.0681 64.9818 -63.9756 178.4773 54.1962 170.6923 53.1453 -71.1358 54.801 -62.7461 172.9728 162.3931 -17.6553 -78.082 101.8696 46.4359 -133.6125 179.5984 -0.634 -0.3535 179.4141 -179.77 0.9921 0.1813 -179.0566 0.2226 -179.9507 -179.5463 0.2804 0.1227 -179.7767 179.3474 -0.552 0.0809 179.8986 -179.7458 0.072 -0.2541 179.9283 179.6451 -0.1726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 12295 LenP2D= 38397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.84D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00258 0.00330 0.00400 0.00425 0.00487 0.00521 0.00562 0.00713 0.00769 0.00959 0.01233 0.01478 0.01957 0.02055 0.02087 0.02097 0.02106 0.02110 0.02112 0.02116 0.02117 0.02537 0.02547 0.04074 0.04259 0.04447 0.04658 0.04740 0.04764 0.05291 0.05388 0.05414 0.05459 0.05560 0.05589 0.05598 0.05688 0.05755 0.06019 0.06049 0.06171 0.06540 0.07026 0.07650 0.07944 0.08706 0.08807 0.08844 0.08900 0.08919 0.08991 0.09574 0.09711 0.12583 0.12765 0.13056 0.14419 0.15302 0.15739 0.15943 0.15980 0.15994 0.15999 0.15999 0.16000 0.16003 0.16010 0.16037 0.16055 0.16222 0.16322 0.16586 0.17265 0.17726 0.19058 0.19929 0.20349 0.20622 0.21996 0.22019 0.23598 0.24524 0.25073 0.25237 0.27181 0.28428 0.28728 0.29275 0.29626 0.29747 0.30222 0.30855 0.31541 0.31840 0.32102 0.32167 0.32226 0.32296 0.32380 0.32397 0.32427 0.32464 0.32476 0.32513 0.32529 0.32607 0.32660 0.33244 0.33541 0.34066 0.34093 0.34127 0.34286 0.34384 0.34488 0.34689 0.34994 0.35025 0.35059 0.35118 0.35917 0.38726 0.41661 0.41736 0.42221 0.45257 0.45834 0.45923 0.47066 0.49153 0.52598 RFO step: Lambda=-4.58900174D-08. 1 2 0.00078074 0.00000039 0.00000024 0.00000002 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 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.82238 1.87374 2.75667 1.91222 2.80753 2.80020 2.79352 2.81384 2.81163 2.80609 2.90197 2.11694 2.08101 2.90659 2.09005 2.11702 2.10907 2.08875 2.08849 2.10967 2.93408 2.11116 2.09145 2.91123 2.92105 2.95716 2.10468 2.08863 2.87490 2.10547 2.09294 2.08975 2.08266 2.08769 2.09145 2.08934 2.67919 2.67515 2.67001 2.07505 2.67077 2.06761 2.67345 2.07145 2.67332 2.07167 2.07126 1.88945 1.79314 1.92638 1.98402 1.98368 1.93387 1.99320 1.97789 1.92480 1.93505 1.88930 1.89910 1.92644 1.88897 1.92263 1.90387 1.95532 1.90304 1.89358 1.88443 1.92679 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-0.00020 -0.00022 -0.00027 -0.00014 -0.00016 -0.00021 -0.00005 -0.00007 -0.00012 -0.00140 -0.00143 -0.00125 -0.00129 -0.00125 -0.00128 -0.00003 0.00002 0.00000 0.00005 0.00002 0.00012 -0.00001 0.00009 0.00001 0.00000 -0.00003 -0.00005 -0.00001 0.00002 -0.00011 -0.00009 -0.00003 -0.00006 -0.00001 -0.00004 0.00002 0.00006 0.00000 0.00004 2.82261 1.87371 2.75700 1.91230 2.80752 2.80021 2.79349 2.81380 2.81152 2.80610 2.90198 2.11694 2.08102 2.90662 2.09006 2.11701 2.10906 2.08877 2.08852 2.10967 2.93395 2.11117 2.09150 2.91123 2.92103 2.95718 2.10469 2.08861 2.87480 2.10543 2.09292 2.08976 2.08265 2.08768 2.09145 2.08935 2.67919 2.67521 2.67004 2.07505 2.67074 2.06762 2.67344 2.07145 2.67336 2.07168 2.07126 1.88934 1.79308 1.92632 1.98402 1.98361 1.93398 1.99330 1.97791 1.92481 1.93505 1.88934 1.89909 1.92647 1.88890 1.92260 1.90389 1.95530 1.90303 1.89363 1.88441 1.92677 1.93895 1.89293 1.89976 1.91470 1.89033 1.92907 1.90115 1.93103 1.90942 1.90293 1.88973 2.00778 1.95407 1.88666 1.87419 1.86511 1.86945 1.83706 1.91310 1.89418 1.95393 1.90893 1.95229 1.89671 1.97693 1.88500 1.92968 1.88531 1.88762 1.86883 1.93899 1.91537 1.94250 1.89994 1.89778 1.93399 1.93794 1.91107 1.87974 1.91228 1.88797 1.92528 1.93088 1.94561 1.88590 1.89659 1.87778 2.09259 2.10890 2.08131 2.10347 2.09124 2.08842 2.09885 2.06358 2.12048 2.09515 2.09327 2.09474 2.10035 2.09060 2.09221 2.08716 2.09688 2.09909 3.10200 0.99772 -1.13908 0.49028 2.61467 -1.56924 1.02372 -1.08085 3.13294 -3.00701 1.17160 -0.89779 -1.02166 -3.10988 1.08794 3.00885 0.92063 -1.16474 1.46640 -0.67946 -2.73449 -2.59376 1.54357 -0.51147 0.98861 -1.12069 3.08684 -3.03539 1.13850 -0.93716 -0.98919 -3.08750 1.12039 3.02664 0.92833 -1.14697 2.64770 -1.48362 0.60657 -1.39845 0.75342 2.84360 -1.00291 1.12962 -3.08801 1.12310 -3.02756 -0.96201 -3.08977 -0.95725 1.10831 1.00352 3.09686 -1.12270 3.09226 -1.09758 0.96604 -1.14264 0.95070 3.01433 -1.21312 0.86408 3.03802 0.97484 3.05205 -1.05720 2.97585 -1.23013 0.94381 -1.05046 -3.13869 1.06088 -3.08220 1.11276 -0.97085 1.05136 -1.03687 -3.12048 -1.00001 1.08570 -3.10873 0.99546 3.08117 -1.11326 -3.11283 -1.02712 1.06163 -0.75890 -2.88108 1.31067 -2.93885 1.22215 -0.86928 1.28204 -0.84015 -2.93158 2.82249 -0.34936 -1.37988 1.73145 0.71283 -2.45902 3.09856 -0.05523 -0.01325 3.11615 -3.10189 0.06447 0.00963 -3.10719 0.00656 3.13940 -3.12286 0.00999 0.00065 -3.13319 3.11664 -0.01720 0.00382 3.13490 -3.12901 0.00206 -0.00742 -3.13848 3.12641 -0.00465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000010 0.004741 0.000781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.931833e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 10 40 12 41 5 6 9 7 8 11 7 21 22 8 23 24 25 26 27 28 10 29 30 13 14 12 31 32 15 33 34 35 36 37 38 39 16 17 18 42 19 43 20 44 20 45 46 1.4935 0.9915 1.4588 1.0119 1.4857 1.4818 1.4783 1.489 1.4879 1.4849 1.5357 1.1202 1.1012 1.5381 1.106 1.1203 1.1161 1.1053 1.1052 1.1164 1.5526 1.1172 1.1067 1.5406 1.5458 1.5649 1.1138 1.1053 1.5213 1.1142 1.1075 1.1059 1.1021 1.1048 1.1067 1.1056 1.4178 1.4156 1.4129 1.0981 1.4133 1.0941 1.4147 1.0962 1.4147 1.0963 1.0961 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 10 12 5 5 6 7 7 8 3 3 3 7 7 21 3 3 3 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 3 3 3 10 10 29 1 1 1 9 9 13 4 4 4 12 12 31 2 2 2 11 11 15 10 10 10 34 34 35 10 10 10 37 37 38 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 40 41 6 9 9 8 11 11 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 10 29 30 29 30 30 9 13 14 13 14 14 12 31 32 31 32 32 11 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 17 17 18 42 42 19 43 43 20 44 44 20 45 45 19 46 46 108.2573 102.7392 110.3735 113.6758 113.6566 110.8026 114.2022 113.3246 110.2828 110.8703 108.2486 108.8107 110.377 108.2298 110.1588 109.0835 112.0313 109.036 108.4943 107.9698 110.3967 111.0922 108.4554 108.8475 109.7044 108.3106 110.5252 108.9248 110.6362 109.4042 109.032 108.2778 115.0342 111.959 108.1003 107.3764 106.8658 107.1179 105.2532 109.613 108.5342 111.9522 109.368 111.8599 108.6698 113.271 108.0008 110.5696 108.012 108.1581 107.0698 111.101 109.748 111.2911 108.8617 108.7333 110.8068 111.0402 109.4909 107.6988 109.5651 108.1791 110.3089 110.6353 111.474 108.0553 108.6669 107.5869 119.8934 120.8301 119.2542 120.5163 119.8208 119.6592 120.2542 118.2327 121.4976 120.0439 119.9365 120.0177 120.34 119.7835 119.8751 119.587 120.1407 120.2696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 40 40 40 41 41 41 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 29 29 29 30 30 30 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 13 13 13 4 4 4 31 31 31 32 32 32 2 2 11 11 33 33 12 12 17 17 12 12 16 16 15 15 42 42 15 15 43 43 16 16 44 44 17 17 45 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 13 14 11 15 33 7 21 22 7 21 22 8 23 24 8 23 24 10 29 30 10 29 30 5 25 26 5 25 26 6 27 28 6 27 28 12 31 32 12 31 32 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 1 13 14 1 13 14 1 13 14 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 2 15 33 2 15 33 2 15 33 16 17 16 17 16 17 18 42 18 42 19 43 19 43 20 44 20 44 20 45 20 45 19 46 19 46 18 46 18 177.7445 57.1792 -65.2568 28.0819 149.7926 -89.9232 58.647 -61.9369 179.4927 -172.2881 67.128 -51.4425 -58.5314 -178.1785 62.3382 172.3934 52.7462 -66.7371 84.0212 -38.9148 -156.6686 -148.5998 88.4642 -29.2896 56.6531 -64.1994 176.8727 -173.9176 65.23 -53.6979 -56.685 -176.9091 64.1833 173.4196 53.1954 -65.7121 151.7085 -84.9917 34.7732 -80.134 43.1658 162.9307 -57.4641 64.7186 -176.9307 64.3471 -173.4702 -55.1195 -177.0284 -54.8457 63.505 57.4995 177.436 -64.3189 177.1754 -62.888 55.3571 -65.4668 54.4697 172.7148 -69.5022 49.5121 174.0681 55.8498 174.8642 -60.5799 170.5045 -70.4812 54.0748 -60.1424 -179.7877 60.8227 -176.5495 63.8052 -55.5844 60.2918 -59.3535 -178.7431 -57.2979 62.2073 -178.1169 57.031 176.5362 -63.788 -178.3592 -58.854 60.8218 -43.4702 -165.0614 75.1116 -168.3757 70.0332 -49.7939 73.4579 -48.1333 -167.9603 161.7969 -19.9348 -78.9897 99.2786 40.9135 -140.8182 177.5363 -3.1653 -0.7594 178.5391 -177.7268 3.6867 0.5524 -178.034 0.3749 179.8748 -178.9247 0.5752 0.0373 -179.5197 178.5767 -0.9803 0.2208 179.6199 -179.2788 0.1203 -0.4265 -179.8248 179.1301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:13,14,20,18,19,16,17,7,8,5,6,11,9,15,12,10,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:46OONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s9;s4;s2s11;s10;s10;s12;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s13;s14;s14;s14;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.795779 0.000000 3.026608 5.587584 0.000000 5.377976 2.901376 2.902979 0.000000 2.924543 4.933819 1.500095 2.481679 0.000000 4.431814 4.852021 1.501371 2.485149 2.446843 0.000000 4.283963 4.005047 2.480028 1.501271 1.539892 2.899370 0.000000 5.427690 3.904178 2.475837 1.500559 2.891835 1.542449 2.455958 0.000000 2.357611 6.784854 1.497659 4.302021 2.469939 2.464941 3.821598 3.815986 0.000000 1.450544 7.945616 2.520781 5.319017 3.148681 3.826217 4.467266 4.966904 1.551973 0.000000 6.694002 2.447512 4.297425 1.496874 3.823537 3.827253 2.472029 2.472516 5.747295 6.670589 0.000000 7.806533 1.439946 5.283646 2.463149 4.886005 4.460282 3.756187 3.178526 6.628335 7.755916 1.548853 0.000000 2.431226 8.269322 2.886495 5.437582 3.587016 4.199210 4.505574 5.003425 2.585613 1.525173 6.590890 7.847140 0.000000 2.409318 9.256297 3.850221 6.718292 4.578961 4.930761 5.963512 6.236614 2.530212 1.535878 8.112122 9.110575 2.529540 0.000000 9.146392 2.368719 6.660743 3.812974 6.232793 5.875882 4.944141 4.482001 8.056637 9.113332 2.519396 1.513174 9.068036 10.506559 0.000000 9.847059 3.666848 7.195046 4.541146 6.992990 6.341377 5.684511 4.853860 8.619223 9.648967 3.228724 2.518489 9.435130 11.024458 1.402795 0.000000 9.871876 2.674658 7.630189 4.727583 6.980629 6.957183 5.675240 5.645367 8.998935 10.011709 3.459930 2.532316 10.027567 11.428713 1.400754 2.427159 0.000000 11.130610 4.771402 8.538891 5.868016 8.288989 7.726202 6.916094 6.224726 9.980718 10.962529 4.478692 3.804695 10.676385 12.359191 2.423263 1.397314 2.797535 0.000000 11.154272 4.061038 8.909185 6.014563 8.280226 8.238891 6.910462 6.859520 10.310879 11.283979 4.649570 3.814654 11.204088 12.721694 2.423168 2.799109 1.397607 2.421645 0.000000 11.732347 4.930695 9.313376 6.498442 8.863581 8.576162 7.454744 7.107164 10.754299 11.718266 5.066605 4.312377 11.500495 13.150387 2.799264 2.424041 2.422870 1.399101 1.398355 0.000000 3.234635 4.657932 2.186266 2.767517 1.111555 2.748612 2.184971 3.333830 2.772739 3.644220 4.133951 4.915806 4.418048 4.889025 6.327918 7.242557 6.959265 8.551198 8.314504 9.027252 0.000000 2.163375 5.851780 2.129316 3.454284 1.116155 3.408984 2.189641 3.896881 2.671227 2.761951 4.651220 5.832957 3.139209 4.207508 7.100887 7.858481 7.768699 9.103049 9.027747 9.631402 1.786084 0.000000 4.898369 5.718455 2.132995 3.444161 3.407852 1.110285 3.895691 2.175798 2.677395 3.989321 4.638606 5.190913 4.262574 4.864367 6.533256 6.812609 7.714334 8.179070 8.943112 9.148930 3.762224 4.241461 0.000000 4.712617 4.556782 2.189627 2.762757 2.747411 1.111742 3.333165 2.184421 2.774901 4.280226 4.128896 4.458685 4.959441 5.245484 5.947091 6.570080 6.924771 7.966596 8.261413 8.719904 2.581223 3.760694 1.791871 0.000000 4.440886 4.772629 2.760260 2.185617 2.182127 3.349607 1.111519 2.770654 4.123337 4.502167 2.771031 4.255882 4.163149 6.031507 5.251871 5.777145 6.049308 6.932936 7.163103 7.553081 3.100272 2.488990 4.158121 4.049015 0.000000 4.692195 3.843668 3.441194 2.129477 2.174965 3.888725 1.111052 3.412382 4.635077 5.167341 2.687873 3.871441 5.276310 6.649995 4.922463 5.838052 5.388087 6.972058 6.602928 7.306798 2.473748 2.537608 4.935483 4.128056 1.792478 0.000000 6.421517 3.663820 3.439184 2.130196 3.886011 2.177852 3.413329 1.110609 4.631795 5.905271 2.685855 2.841066 6.000916 7.072848 4.085123 4.350121 5.332058 5.732210 6.507760 6.677536 4.137126 4.939929 2.520683 2.479511 3.783208 4.240169 0.000000 5.609354 4.687519 2.746620 2.185148 3.332448 2.181809 2.765324 1.112299 4.108300 5.019484 2.776047 3.726613 4.720421 6.309208 4.796840 4.911539 6.026667 6.203536 7.118507 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3.393340 1.106005 3.879928 2.167648 2.673817 3.893326 4.640352 5.148479 3.982486 4.824065 6.630874 7.215850 7.644335 8.623986 8.985309 9.423659 3.737256 4.209898 0.000000 4.912849 3.970655 2.167060 2.770162 2.743725 1.120278 3.321208 2.171161 2.833219 4.343642 4.104168 4.385452 4.929270 5.279533 5.902022 6.793399 6.663750 8.174164 8.066067 8.738420 2.552661 3.742704 1.800776 0.000000 4.275694 4.687274 2.759419 2.158448 2.170530 3.324672 1.116071 2.758618 4.084914 4.524888 2.825595 4.312352 4.394616 6.059663 5.332946 5.940024 6.065342 7.086572 7.193215 7.648606 3.092170 2.474356 4.125135 4.030081 0.000000 4.772654 3.828420 3.434177 2.116826 2.173609 3.874440 1.105319 3.398570 4.641326 5.310729 2.691355 3.901803 5.637007 6.733381 4.817411 5.766995 5.164265 6.823269 6.323014 7.068208 2.469022 2.538162 4.915984 4.111780 1.800686 0.000000 6.422921 3.211018 3.428617 2.121729 3.872500 2.171789 3.402619 1.105179 4.635900 5.871442 2.677630 2.798183 5.865051 7.060292 4.220102 4.749486 5.350196 6.162352 6.635471 6.984690 4.095854 4.912576 2.514192 2.457365 3.769278 4.220717 0.000000 5.445821 4.385022 2.756450 2.151935 3.317539 2.175308 2.751570 1.116389 4.084693 4.936451 2.806431 3.739139 4.579343 6.289344 5.002562 5.348656 6.153897 6.694864 7.354388 7.591697 4.012719 4.120571 2.464362 3.092454 2.589196 3.759399 1.800459 0.000000 2.585151 6.366491 2.160668 4.645896 2.635180 3.007242 4.128165 4.377049 1.117179 2.166762 6.126366 6.862350 3.503641 2.736905 8.308862 9.255632 8.897050 10.585654 10.273904 11.049663 2.543928 2.752458 3.373697 2.958361 4.615709 4.759469 5.126223 4.853584 0.000000 3.368433 6.689323 2.103987 4.784032 3.381828 2.509717 4.573329 3.969101 1.106749 2.152375 6.206294 6.913294 2.855342 2.670336 8.409438 9.148518 9.241612 10.535581 10.616723 11.207888 3.649905 3.714890 2.253957 2.831646 4.815580 5.484073 4.599224 4.213205 1.789091 0.000000 7.031566 3.400847 4.647219 2.179958 4.384985 4.169376 3.012788 2.682298 6.121720 6.959822 1.113751 2.216738 6.702757 8.424646 2.894842 3.129484 4.032057 4.354946 5.042951 5.179590 4.869742 5.134498 4.796370 4.668230 2.931853 3.366478 2.850508 2.562439 6.647962 6.488572 0.000000 6.832197 2.768786 4.808541 2.107354 4.006556 4.589268 2.557868 3.398878 6.229932 7.087793 1.105254 2.177155 7.143918 8.547344 2.678091 3.510266 3.218368 4.532714 4.310922 4.869072 4.233730 4.660504 5.497821 4.814957 2.885209 2.293147 3.732871 3.684761 6.492704 6.816911 1.797017 0.000000 8.158121 2.113690 5.324950 2.844360 5.252493 4.251071 4.294273 2.973164 6.638634 7.866448 2.194872 1.114165 7.890298 9.133484 2.155124 2.711102 3.371001 4.090703 4.552756 4.845266 5.290960 6.266785 4.763535 4.246677 4.732701 4.649211 2.265892 3.494732 6.965251 6.749676 2.478926 3.085858 0.000000 2.744376 9.033617 4.012593 6.469529 4.744198 5.188602 5.569362 5.955523 3.527653 2.193655 7.602099 8.863183 1.107537 2.820550 10.133575 10.627376 10.997207 11.872098 12.205824 12.612157 5.606563 4.255637 5.084194 6.011590 5.080890 6.337418 6.910552 5.525809 4.339096 3.856748 7.520734 7.924964 8.881112 0.000000 3.449205 8.303905 3.337282 5.866321 4.534036 4.110346 5.353063 4.998049 2.857845 2.195337 7.046807 8.111977 1.105851 2.815961 9.471635 9.923115 10.457179 11.243827 11.718876 12.081601 5.325641 4.459723 3.697332 4.960189 4.996688 6.316402 5.788290 4.593317 3.874020 2.709534 6.943481 7.599325 7.932995 1.787242 0.000000 2.727593 7.360761 2.605411 4.747711 3.382443 3.698707 3.957517 4.232767 2.766888 2.172770 5.828749 7.096036 1.102096 3.505295 8.350764 8.824378 9.257231 10.077760 10.460222 10.836145 4.381580 3.169188 3.736375 4.648564 3.424713 4.837786 5.219197 3.756861 3.756866 3.207683 5.724239 6.210794 7.113178 1.805205 1.788295 0.000000 2.696727 8.844735 4.170351 6.953654 4.743600 5.176752 6.223870 6.563250 2.746077 2.189805 8.408526 9.271815 3.513303 1.104757 10.710172 11.587150 11.323343 12.916711 12.681318 13.425059 4.849183 4.390483 5.193483 5.302891 6.435438 6.824751 7.348216 6.784915 2.486025 2.971338 8.795862 8.733092 9.335080 3.822122 3.833737 4.341184 0.000000 2.742439 9.792483 4.730100 7.568775 5.399781 5.881525 6.702048 7.099572 3.500426 2.195459 8.933448 9.990066 2.807531 1.106746 11.384075 12.111629 12.100906 13.419284 13.410788 14.027529 5.831329 4.872844 5.777696 6.308969 6.612499 7.361687 7.972870 7.039739 3.734480 3.711784 9.127090 9.246214 10.029399 2.618101 3.159097 3.818542 1.789771 0.000000 3.443555 9.112217 4.171406 7.056033 5.207345 4.955400 6.518840 6.319693 2.819766 2.205232 8.463588 9.324784 2.835423 1.105630 10.793951 11.497972 11.603061 12.865840 12.960520 13.547742 5.545542 5.043308 4.610475 5.307786 6.549920 7.335194 7.023779 6.342986 3.163859 2.501088 8.660597 8.964065 9.197960 3.201545 2.645022 3.832310 1.795772 1.785151 0.000000 0.991543 8.571638 3.899859 6.246305 3.935545 5.357861 5.039576 6.221082 3.293201 2.035116 7.470570 8.717360 2.626717 2.673719 9.957305 10.718225 10.537325 11.916969 11.756124 12.400066 4.526347 3.046384 5.680785 5.866912 4.864934 5.468517 7.264000 6.143637 3.511395 4.133686 7.702134 7.532557 8.996411 2.467210 3.647010 2.979860 3.023867 2.528828 3.690231 0.000000 6.686881 1.011903 4.220243 1.964174 3.662927 3.512354 3.045576 2.857700 5.389207 6.681744 2.278504 1.950116 7.144254 7.884636 3.221961 4.455315 3.650990 5.671693 5.062882 5.925543 3.287869 4.649656 4.439584 3.115446 3.976840 3.118751 2.805241 3.823093 5.369015 5.765108 3.317049 2.659362 2.511548 8.120876 7.429604 6.493432 7.843983 8.800128 8.154552 7.595178 0.000000 9.798732 4.125351 7.174850 4.576797 7.026217 6.308770 5.728339 4.811651 8.598493 9.596823 3.292195 2.747261 9.312341 10.987089 2.182698 1.098068 3.440605 2.176586 3.918549 3.441945 7.293679 7.880117 6.730047 6.569670 5.776257 5.925903 4.305862 4.805810 9.077102 8.765959 2.846199 3.781344 2.538503 10.173206 9.372993 8.373904 11.333878 11.762843 11.081022 10.507367 4.684906 0.000000 9.344080 2.411306 7.189538 4.473013 6.349775 6.604888 5.296619 5.598193 8.442983 9.593887 3.610781 2.735356 9.950198 10.885278 2.160214 3.426182 1.094130 3.920781 2.193258 3.453379 6.021086 7.117240 7.496537 6.301895 5.985576 4.822904 5.386596 6.264731 8.393153 8.912602 4.405905 3.271178 3.656420 10.829232 10.330431 9.146163 10.828237 11.722422 11.250452 10.159847 3.190149 4.330910 0.000000 11.921527 5.876838 9.483589 6.740709 9.133116 8.721111 7.718218 7.219413 10.936500 11.878159 5.302489 4.721173 11.579653 13.316731 3.449079 2.178004 3.923249 1.096165 3.439965 2.180514 9.354484 9.894558 9.208750 8.930828 7.729811 7.654740 6.771709 7.196913 11.361638 11.188293 4.931309 5.367839 4.804048 12.369945 11.718485 10.583884 13.641675 14.050483 13.482324 12.583910 6.614347 2.503330 5.016808 0.000000 11.570601 4.843966 9.515907 6.689318 8.642346 8.959356 7.421245 7.786881 10.836312 11.897581 5.522681 4.729523 12.121194 13.255132 3.444162 3.916842 2.176813 3.439107 1.096281 2.179014 8.417712 9.316592 9.805759 8.756456 7.905753 6.851525 7.526366 8.264572 10.843546 11.326239 5.986385 5.035096 5.494700 12.937297 12.521173 11.226930 13.245973 14.038898 13.645188 12.315035 5.670461 5.014712 2.529621 4.346748 0.000000 12.698415 6.153040 10.471510 7.580148 9.809620 9.821815 8.415742 8.426564 11.897876 12.885321 6.167586 5.457866 12.821758 14.320373 3.937202 3.443124 3.446919 2.181750 2.183070 1.096063 9.823078 10.507565 10.508256 9.833435 8.627705 8.038328 8.065545 8.633759 12.119876 12.293157 6.186570 5.866515 5.920649 13.607601 13.115161 11.839071 14.486044 15.067554 14.619703 13.385851 6.997690 4.347093 4.363366 2.513466 2.513229 0.000000 1.2222824 0.1026081 0.1019382 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= 238 238 238 238 238 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 12274 LenP2D= 38292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.07D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 238 238 238 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -883.641634811797 -883.755485898672 -0.113851086875 -884.015976456599 -0.260490557927 -884.027870553378 -0.011894096779 -884.034570360067 -0.006699806689 -884.034877872999 -0.000307512932 -884.034915322781 -0.000037449783 -884.034850824522 0.000064498260 -884.034854415272 -0.000003590750 -884.034853951049 0.000000464223 -884.034854646251 -0.000000695202 -884.034854658425 -0.000000012174 -884.034854659332 -0.000000000907 -884.034854659431 -0.000000000099 -884.034854659454 -0.000000000023 -884.034854659 15 8.799937631907e+02 -5.184815177589e+03 1.858311419177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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. -1.57469824e+00 -9.09128126e-01 -9.01251808e-02 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 8 8 7 7 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 1 1 1 1 1 0.010695049 0.022261791 -0.009880598 -0.000901093 0.018822726 -0.003910570 -0.000995482 0.016804200 0.011851573 0.001306347 -0.013933164 -0.011260297 -0.001866618 -0.012046023 -0.013131460 -0.000462162 -0.011428232 -0.005130404 -0.001645535 0.011747936 0.004456828 0.001156355 0.011833667 0.006011401 0.002778042 -0.014960315 -0.001101921 -0.007686278 0.000721669 0.010348772 -0.001447690 0.006931189 0.004614457 0.003432448 -0.001137352 -0.001003050 0.013653671 -0.005628960 0.003099609 -0.001307722 0.000133777 0.005300505 -0.008985472 0.000148304 0.008142977 -0.001864354 -0.002631057 0.001023589 -0.003056414 0.010504412 -0.005022797 0.003006073 -0.009600835 0.002852718 0.004977043 0.004585338 -0.005117360 0.010056392 -0.003094437 -0.002541428 0.001020714 0.001990066 0.004207107 0.006106059 0.000452747 0.007361703 0.000216521 0.000610203 -0.002125205 0.000602964 0.003924835 -0.001051638 -0.000083869 -0.003468588 0.001517708 -0.000355526 -0.001389083 0.002692916 -0.001739962 0.000048455 -0.001910483 -0.000731421 -0.001082790 -0.003698781 0.000236190 0.001288010 -0.001502145 0.002296063 -0.000596017 -0.002940583 -0.002671840 -0.003934054 0.002207133 -0.001444408 0.001657801 0.005208282 0.000468030 -0.008155538 -0.003398828 -0.009441754 -0.000065223 -0.004868902 -0.001124624 -0.004251636 0.004545752 0.001245862 0.001131242 0.000223804 0.001277714 0.005656385 0.001910604 -0.004228608 -0.002801698 -0.006707212 -0.000517387 -0.005031337 0.006033232 -0.011760110 -0.005255519 -0.011456073 -0.005989528 -0.003376827 0.000701736 -0.004141199 -0.003514793 0.004009597 -0.000707983 -0.000332492 0.001464145 0.002062462 -0.004837010 0.001634705 0.003233202 0.003039833 -0.002638640 0.005329839 -0.001741607 -0.001022480 0.022261791 0.006097923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.047642165289 -884.047668825464 -0.000026660175 -884.047668745307 0.000000080157 -884.047668971722 -0.000000226415 -884.047668985121 -0.000000013399 -884.047668986623 -0.000000001502 -884.047668986725 -0.000000000102 -884.047668986737 -0.000000000012 -884.047668987 8 8.795222003621e+02 -5.172841091609e+03 1.852487132564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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 O O O O O O O O O O O O O O O O O O O O O O O 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AuxInfo=1/0/N:13,14,20,18,19,16,17,7,8,5,6,11,9,15,12,10,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:46OONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s9;s4;s2s11;s10;s10;s12;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s13;s14;s14;s14;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000258875 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:13,14,20,18,19,16,17,7,8,5,6,11,9,15,12,10,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:46OONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s9;s4;s2s11;s10;s10;s12;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s13;s14;s14;s14;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31296.inp" -scrdir="/scratch/" chk=000258875-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258875 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 16 16 14 14 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 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000245 0.000071 0.092652 0.025477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.977955e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1556.7840835343 252 584 252 76 76 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 46 46 46 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 0 252.18339999999984 AuxInfo=1/0/N:13,14,20,18,19,16,17,7,8,5,6,11,9,15,12,10,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:46OONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s9;s4;s2s11;s10;s10;s12;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s13;s14;s14;s14;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.676040 0.000000 3.021462 5.167599 0.000000 5.425751 2.677550 2.898404 0.000000 3.053538 4.636180 1.485681 2.483801 0.000000 4.472834 4.355924 1.481800 2.486806 2.436353 0.000000 4.293548 3.855344 2.479366 1.489021 1.535654 2.888405 0.000000 5.402375 3.507364 2.476363 1.487851 2.884653 1.538099 2.450411 0.000000 2.421056 6.366263 1.478267 4.319297 2.481203 2.477679 3.820125 3.818390 0.000000 1.493537 7.661735 2.557043 5.376843 3.300721 3.812205 4.562307 4.948018 1.552645 0.000000 6.720400 2.432476 4.318743 1.484920 3.836117 3.830835 2.497012 2.483590 5.770293 6.741537 0.000000 7.889723 1.458765 5.266578 2.478200 4.885257 4.426321 3.785372 3.162402 6.626677 7.803270 1.564862 0.000000 2.479641 8.056223 2.989224 5.539783 3.906600 4.099001 4.775091 4.935409 2.563670 1.540558 6.735160 7.916348 0.000000 2.467326 8.874038 3.878980 6.759385 4.656168 4.929763 6.023334 6.239814 2.528221 1.545752 8.171341 9.128527 2.556555 0.000000 9.174253 2.457717 6.688897 3.816200 6.182694 5.924690 4.927841 4.593880 8.080742 9.190819 2.547963 1.521330 9.239287 10.560397 0.000000 9.989113 3.757750 7.457109 4.666298 7.104166 6.654976 5.766421 5.195513 8.889332 9.921599 3.281850 2.544490 9.767300 11.325250 1.417764 0.000000 9.750776 2.811300 7.477845 4.622659 6.747187 6.829281 5.539751 5.636335 8.817707 9.931678 3.478446 2.554584 10.126898 11.281718 1.415627 2.444516 0.000000 11.219061 4.900586 8.794669 5.968224 8.350233 8.047766 6.956519 6.584470 10.238721 11.231023 4.532418 3.847192 11.053533 12.659545 2.457789 1.412910 2.827114 0.000000 11.008705 4.216395 8.812730 5.934106 8.049377 8.192292 6.770611 6.937354 10.177074 11.240932 4.676526 3.851872 11.373792 12.621508 2.453063 2.820615 1.413310 2.445209 0.000000 11.689995 5.088278 9.405177 6.511220 8.772405 8.733022 7.398733 7.348130 10.826107 11.840388 5.112302 4.361842 11.800883 13.262694 2.841143 2.449349 2.453279 1.414729 1.414661 0.000000 3.586663 4.288115 2.155925 2.761717 1.120237 2.724016 2.173144 3.303967 2.823003 3.869428 4.107497 4.868248 4.754752 5.002620 6.173559 7.255510 6.576348 8.487933 7.915476 8.781693 0.000000 2.257556 5.604705 2.108215 3.440236 1.101221 3.381473 2.179125 3.876220 2.652928 2.952311 4.662248 5.833648 3.618857 4.301799 7.041171 7.938692 7.531737 9.126094 8.775490 9.504932 1.799846 0.000000 4.868160 5.194000 2.119110 3.435643 3.393339 1.106005 3.879929 2.167648 2.673818 3.893326 4.640352 5.148478 3.982487 4.824065 6.630874 7.215850 7.644335 8.623986 8.985308 9.423659 3.737256 4.209898 0.000000 4.912849 3.970655 2.167061 2.770162 2.743725 1.120278 3.321208 2.171161 2.833220 4.343641 4.104169 4.385453 4.929271 5.279532 5.902022 6.793399 6.663750 8.174165 8.066067 8.738421 2.552661 3.742703 1.800775 0.000000 4.275694 4.687273 2.759418 2.158447 2.170530 3.324672 1.116070 2.758618 4.084915 4.524888 2.825594 4.312351 4.394617 6.059663 5.332946 5.940024 6.065342 7.086572 7.193214 7.648605 3.092170 2.474356 4.125135 4.030081 0.000000 4.772654 3.828420 3.434177 2.116826 2.173608 3.874440 1.105319 3.398570 4.641326 5.310728 2.691354 3.901803 5.637008 6.733381 4.817411 5.766995 5.164265 6.823269 6.323014 7.068207 2.469022 2.538162 4.915984 4.111781 1.800685 0.000000 6.422921 3.211018 3.428618 2.121730 3.872500 2.171790 3.402620 1.105179 4.635901 5.871442 2.677631 2.798183 5.865051 7.060292 4.220102 4.749486 5.350196 6.162352 6.635471 6.984690 4.095854 4.912576 2.514192 2.457365 3.769278 4.220717 0.000000 5.445821 4.385021 2.756450 2.151935 3.317538 2.175308 2.751570 1.116389 4.084694 4.936450 2.806431 3.739138 4.579343 6.289343 5.002562 5.348656 6.153897 6.694864 7.354388 7.591697 4.012719 4.120571 2.464363 3.092455 2.589196 3.759399 1.800459 0.000000 2.585152 6.366491 2.160668 4.645895 2.635181 3.007242 4.128165 4.377049 1.117179 2.166762 6.126365 6.862350 3.503642 2.736905 8.308862 9.255632 8.897050 10.585654 10.273903 11.049663 2.543928 2.752458 3.373697 2.958360 4.615709 4.759469 5.126223 4.853584 0.000000 3.368433 6.689323 2.103988 4.784031 3.381828 2.509716 4.573329 3.969101 1.106749 2.152375 6.206294 6.913294 2.855343 2.670335 8.409438 9.148518 9.241611 10.535581 10.616723 11.207888 3.649905 3.714889 2.253957 2.831646 4.815580 5.484072 4.599224 4.213205 1.789091 0.000000 7.031566 3.400848 4.647219 2.179959 4.384984 4.169377 3.012789 2.682298 6.121720 6.959821 1.113751 2.216738 6.702757 8.424646 2.894842 3.129485 4.032058 4.354946 5.042952 5.179589 4.869742 5.134498 4.796370 4.668230 2.931853 3.366478 2.850508 2.562439 6.647962 6.488572 0.000000 6.832197 2.768787 4.808541 2.107354 4.006555 4.589268 2.557868 3.398878 6.229933 7.087793 1.105253 2.177154 7.143919 8.547344 2.678091 3.510266 3.218369 4.532714 4.310922 4.869072 4.233730 4.660504 5.497821 4.814957 2.885208 2.293147 3.732871 3.684761 6.492704 6.816911 1.797017 0.000000 8.158120 2.113690 5.324950 2.844360 5.252492 4.251071 4.294273 2.973164 6.638635 7.866447 2.194873 1.114166 7.890298 9.133483 2.155125 2.711102 3.371001 4.090703 4.552757 4.845266 5.290961 6.266785 4.763535 4.246677 4.732701 4.649211 2.265892 3.494731 6.965251 6.749676 2.478926 3.085858 0.000000 2.744376 9.033617 4.012592 6.469529 4.744198 5.188601 5.569362 5.955523 3.527653 2.193655 7.602098 8.863183 1.107536 2.820550 10.133575 10.627376 10.997207 11.872098 12.205823 12.612156 5.606564 4.255637 5.084194 6.011589 5.080890 6.337418 6.910552 5.525809 4.339096 3.856748 7.520733 7.924964 8.881111 0.000000 3.449205 8.303905 3.337282 5.866320 4.534036 4.110346 5.353063 4.998050 2.857844 2.195337 7.046807 8.111977 1.105850 2.815961 9.471635 9.923116 10.457179 11.243827 11.718876 12.081600 5.325642 4.459724 3.697332 4.960189 4.996688 6.316401 5.788291 4.593317 3.874021 2.709534 6.943481 7.599325 7.932994 1.787242 0.000000 2.727592 7.360761 2.605410 4.747711 3.382443 3.698707 3.957517 4.232767 2.766887 2.172770 5.828749 7.096036 1.102097 3.505295 8.350765 8.824378 9.257231 10.077760 10.460222 10.836145 4.381580 3.169188 3.736376 4.648564 3.424713 4.837786 5.219197 3.756861 3.756866 3.207683 5.724239 6.210794 7.113178 1.805204 1.788294 0.000000 2.696727 8.844735 4.170351 6.953654 4.743601 5.176751 6.223871 6.563250 2.746076 2.189805 8.408526 9.271815 3.513303 1.104757 10.710173 11.587150 11.323344 12.916712 12.681318 13.425059 4.849183 4.390483 5.193483 5.302891 6.435438 6.824751 7.348216 6.784915 2.486026 2.971338 8.795862 8.733093 9.335080 3.822122 3.833737 4.341184 0.000000 2.742439 9.792483 4.730099 7.568774 5.399781 5.881524 6.702048 7.099572 3.500425 2.195459 8.933448 9.990065 2.807531 1.106746 11.384074 12.111629 12.100906 13.419284 13.410788 14.027528 5.831329 4.872844 5.777696 6.308968 6.612499 7.361687 7.972870 7.039739 3.734480 3.711784 9.127090 9.246214 10.029398 2.618101 3.159096 3.818542 1.789770 0.000000 3.443555 9.112217 4.171406 7.056033 5.207345 4.955399 6.518840 6.319693 2.819766 2.205232 8.463588 9.324784 2.835423 1.105630 10.793951 11.497972 11.603061 12.865840 12.960519 13.547741 5.545542 5.043308 4.610475 5.307786 6.549920 7.335194 7.023779 6.342986 3.163860 2.501088 8.660597 8.964065 9.197959 3.201545 2.645022 3.832309 1.795772 1.785150 0.000000 0.991542 8.571637 3.899858 6.246305 3.935545 5.357860 5.039576 6.221082 3.293200 2.035116 7.470570 8.717360 2.626717 2.673718 9.957305 10.718226 10.537325 11.916970 11.756124 12.400066 4.526347 3.046385 5.680785 5.866911 4.864934 5.468517 7.264000 6.143637 3.511395 4.133685 7.702134 7.532557 8.996411 2.467210 3.647010 2.979860 3.023866 2.528828 3.690230 0.000000 6.686881 1.011904 4.220243 1.964174 3.662926 3.512354 3.045575 2.857699 5.389207 6.681744 2.278504 1.950116 7.144254 7.884636 3.221961 4.455315 3.650990 5.671693 5.062882 5.925544 3.287868 4.649655 4.439584 3.115446 3.976839 3.118751 2.805241 3.823093 5.369014 5.765107 3.317049 2.659361 2.511548 8.120875 7.429604 6.493432 7.843982 8.800127 8.154552 7.595177 0.000000 9.798732 4.125351 7.174849 4.576798 7.026216 6.308770 5.728339 4.811651 8.598493 9.596822 3.292195 2.747260 9.312341 10.987088 2.182698 1.098069 3.440605 2.176587 3.918549 3.441945 7.293679 7.880117 6.730047 6.569670 5.776256 5.925903 4.305861 4.805809 9.077101 8.765958 2.846199 3.781343 2.538502 10.173205 9.372993 8.373904 11.333878 11.762843 11.081022 10.507367 4.684906 0.000000 9.344080 2.411306 7.189537 4.473013 6.349775 6.604888 5.296619 5.598192 8.442983 9.593886 3.610781 2.735356 9.950199 10.885277 2.160214 3.426182 1.094130 3.920781 2.193258 3.453379 6.021085 7.117239 7.496536 6.301895 5.985575 4.822904 5.386596 6.264731 8.393153 8.912601 4.405905 3.271178 3.656420 10.829231 10.330430 9.146162 10.828237 11.722422 11.250451 10.159846 3.190149 4.330910 0.000000 11.921527 5.876838 9.483589 6.740709 9.133116 8.721111 7.718218 7.219413 10.936501 11.878159 5.302489 4.721173 11.579654 13.316731 3.449080 2.178004 3.923250 1.096165 3.439965 2.180514 9.354484 9.894558 9.208750 8.930828 7.729811 7.654740 6.771709 7.196913 11.361638 11.188293 4.931309 5.367839 4.804049 12.369945 11.718485 10.583884 13.641676 14.050483 13.482324 12.583911 6.614348 2.503331 5.016808 0.000000 11.570601 4.843967 9.515908 6.689318 8.642346 8.959356 7.421245 7.786881 10.836313 11.897581 5.522681 4.729523 12.121195 13.255131 3.444162 3.916842 2.176813 3.439107 1.096282 2.179015 8.417712 9.316591 9.805759 8.756456 7.905752 6.851525 7.526367 8.264572 10.843546 11.326239 5.986386 5.035096 5.494701 12.937297 12.521173 11.226930 13.245973 14.038898 13.645188 12.315035 5.670461 5.014713 2.529621 4.346749 0.000000 12.698414 6.153040 10.471510 7.580149 9.809620 9.821815 8.415742 8.426564 11.897876 12.885321 6.167586 5.457865 12.821759 14.320372 3.937202 3.443124 3.446919 2.181750 2.183071 1.096063 9.823078 10.507565 10.508256 9.833435 8.627705 8.038327 8.065545 8.633759 12.119876 12.293157 6.186570 5.866515 5.920649 13.607601 13.115161 11.839070 14.486044 15.067554 14.619703 13.385851 6.997691 4.347093 4.363366 2.513466 2.513230 0.000000 C16H26N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:13,14,20,18,19,16,17,7,8,5,6,11,9,15,12,10,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:46OONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s9;s4;s2s11;s10;s10;s12;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s13;s14;s14;s14;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2222823 0.1026081 0.1019382 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= 14878 NPrTT= 74418 LenC2= 12274 LenP2D= 38292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.07D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 238 238 238 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -883.670094687526 -883.772399372574 -0.102304685048 -884.023289739259 -0.250890366685 -884.040059801566 -0.016770062307 -884.047162565836 -0.007102764270 -884.047559934725 -0.000397368889 -884.047599001041 -0.000039066315 -884.047603443116 -0.000004442075 -884.047621249374 -0.000017806259 -884.047623969980 -0.000002720606 -884.047623584068 0.000000385912 -884.047624117148 -0.000000533080 -884.047624125502 -0.000000008354 -884.047624125876 -0.000000000374 -884.047624125956 -0.000000000080 -884.047624125978 -0.000000000022 -884.047624126 16 8.795224313883e+02 -5.172841311963e+03 1.852487172914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212602 IEndB= 212602 NGot= 402653184 MDV= 402520979 LenX= 402520979 LenY= 402457034 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652468 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= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.79D+02 6.83D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 6.24D+01 2.26D+00. 138 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 2.20D-01 5.77D-02. 138 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.74D-05 7.37D-04. 65 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 9.29D-09 8.71D-06. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.13D-12 6.39D-08. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 5.58D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 622 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.857 3.745 173.781 15.045 -4.615 144.120 358.872 10.989 337.609 32.851 -16.058 247.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5180.900S 2018-02-21T18:32:10.000+01:00 -18.75673 -18.73037 -14.00514 -13.98845 -9.96132 -9.94347 -9.92412 -9.92378 -9.92186 -9.92059 -9.92036 -9.90762 -9.90338 -9.89822 -9.89717 -9.89624 -9.89562 -9.89119 -9.88920 -9.88366 -0.92387 -0.91015 -0.85938 -0.82281 -0.76618 -0.71850 -0.69414 -0.69192 -0.66329 -0.66295 -0.62528 -0.62422 -0.58747 -0.57946 -0.55012 -0.53580 -0.51425 -0.50619 -0.49250 -0.45632 -0.45067 -0.43729 -0.43229 -0.42213 -0.41495 -0.40916 -0.40727 -0.40424 -0.39482 -0.38705 -0.37294 -0.36710 -0.36509 -0.36116 -0.35664 -0.35255 -0.34909 -0.34466 -0.33490 -0.31708 -0.31406 -0.30894 -0.30641 -0.30522 -0.29867 -0.29560 -0.29156 -0.28773 -0.26754 -0.25944 -0.21924 -0.21670 -0.21419 -0.19752 -0.18275 -0.16481 -0.02871 -0.02632 0.03736 0.06454 0.08234 0.08691 0.08831 0.09413 0.09631 0.10174 0.10619 0.10755 0.10962 0.11851 0.12386 0.12746 0.13013 0.13693 0.14098 0.14260 0.14772 0.15105 0.15357 0.15841 0.16398 0.16639 0.17007 0.17257 0.17661 0.18169 0.18395 0.18881 0.19217 0.19417 0.20165 0.20595 0.20932 0.21815 0.21918 0.22277 0.23441 0.23638 0.24190 0.25022 0.25940 0.27043 0.27448 0.27930 0.28189 0.28432 0.29151 0.29500 0.29836 0.30566 0.31474 0.32903 0.33936 0.34030 0.34909 0.35253 0.35941 0.36581 0.36616 0.36935 0.37246 0.37607 0.38276 0.38455 0.39776 0.39783 0.40119 0.41134 0.41395 0.41944 0.42301 0.43583 0.44765 0.45716 0.46493 0.47028 0.47367 0.48878 0.49990 0.50896 0.51091 0.51985 0.52916 0.55437 0.56383 0.58377 0.59095 0.61401 0.62780 0.63657 0.63940 0.66961 0.67459 0.68896 0.71493 0.73137 0.73420 0.77414 0.79178 0.81415 0.81679 0.83315 0.84664 0.85451 0.86369 0.89532 0.90619 0.91007 0.91992 0.92258 0.93586 0.93950 0.94982 0.96092 0.96968 0.97714 1.00149 1.01383 1.02568 1.03880 1.04067 1.04834 1.05950 1.06662 1.07733 1.08672 1.09414 1.11632 1.12364 1.13129 1.13894 1.15543 1.16853 1.18361 1.18592 1.19930 1.21466 1.22463 1.24847 1.25072 1.26278 1.29115 1.32270 1.33886 1.38392 1.39580 1.49841 1.50644 1.55200 1.61642 1.70399 1.77150 22.33438 22.47185 22.51378 22.54315 22.56625 22.57926 22.59370 22.61553 22.63118 22.64048 22.64962 22.65960 22.67798 22.68747 22.69407 22.78861 31.52796 31.55360 41.51715 41.56839 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 46 O O N N 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 H H H H H -0.481344 -0.476963 -0.096167 -0.161498 -0.383666 -0.380697 -0.374399 -0.348485 -0.349822 0.293050 -0.413403 -0.205934 -0.720649 -0.720106 0.453556 -0.426285 -0.403669 -0.231181 -0.221221 -0.243837 0.179787 0.271236 0.205775 0.185915 0.195527 0.214599 0.213958 0.197802 0.207755 0.191295 0.205823 0.244017 0.207486 0.193686 0.202924 0.262938 0.234807 0.207340 0.209031 0.333120 0.353588 0.226490 0.280304 0.221171 0.221910 0.224437 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 O O N N C C C C C C C C C C C C C C C C -0.148224 -0.123375 -0.096167 -0.161498 0.067357 0.010992 0.035727 0.063275 0.049229 0.293050 0.036436 0.001552 -0.061102 -0.068929 0.453556 -0.199795 -0.123364 -0.010011 0.000690 -0.019400 0.00000 1.68115293e+00 8.63239343e-01 -7.16666813e-01 2.63856747e+02 3.74462224e+00 1.73780950e+02 1.50450009e+01 -4.61500247e+00 1.44119517e+02 -17.3323 -7.3414 -0.0003 0.0005 0.0007 0.9029 20.3936 25.8672 32.0750 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6079 25.6724 32.0301 37.8082 55.5976 67.6262 91.1580 114.5916 172.8949 203.4721 213.1096 216.3122 238.4301 246.3835 248.1670 271.7450 281.6942 294.3325 327.4007 339.3692 361.9397 373.9329 383.6114 404.7186 408.6054 417.6675 448.8896 483.1993 500.8217 537.7418 555.6942 601.7128 615.8336 629.5184 705.1593 720.7391 740.0249 751.1939 761.8567 784.7394 829.4022 844.0077 857.6586 859.1043 886.9464 894.6372 912.6835 922.2863 934.9612 970.9645 979.7585 988.9887 996.6384 999.1105 1003.9055 1021.4827 1023.5567 1030.1721 1037.0671 1057.6825 1081.3282 1094.9062 1105.3515 1127.5881 1132.0155 1136.3957 1149.8276 1169.2034 1175.6318 1180.3804 1194.9787 1195.4428 1206.4716 1228.8324 1258.7860 1268.7956 1281.8725 1291.8921 1307.7918 1312.3420 1319.1373 1327.3481 1328.3439 1337.5103 1352.4505 1369.9449 1372.4479 1375.6467 1384.5459 1386.9425 1395.7348 1397.4440 1437.7934 1445.4464 1449.4809 1451.9558 1454.7951 1458.5821 1465.8986 1467.4326 1471.5862 1473.3297 1482.7974 1484.0534 1593.9884 1614.3562 2850.6032 2858.3473 2888.9418 2897.8246 2903.0260 2908.5587 2926.0218 2971.5005 2976.0058 3023.9729 3030.9160 3039.1082 3043.1374 3048.6303 3059.9280 3069.8660 3083.2846 3083.8448 3103.8189 3106.8819 3122.8292 3136.4116 3154.9288 3169.2169 3203.4195 3545.6249 4.2743 3.6530 4.8340 3.2857 3.9702 4.0185 4.0390 4.4885 3.2722 2.0556 1.5595 2.9447 1.5073 2.7540 1.4925 2.5827 1.0799 3.4048 2.3318 2.5629 2.5390 3.8539 2.2102 2.8603 2.1135 3.2233 2.9062 2.7942 3.0630 3.2595 3.0000 3.4001 6.3227 2.5651 1.7365 1.1088 4.4116 2.9097 2.1349 3.2752 3.3425 1.5726 1.2611 2.5316 2.4421 2.1924 1.5254 1.4823 1.9498 1.5986 1.3635 5.6920 1.4316 1.4380 2.2503 2.3138 2.3450 3.0661 2.2858 1.7770 1.6918 1.9130 1.7799 2.4291 2.4031 1.8822 2.5313 1.0711 1.4518 1.3169 1.3411 1.8290 2.4413 1.9276 1.2550 1.3162 1.3634 1.2760 1.3661 1.3608 1.3211 1.2375 1.7342 1.3408 1.3858 1.2414 1.4497 1.4833 1.3625 6.1672 1.3180 1.5258 2.1639 1.0830 1.0910 1.0571 1.0823 1.0712 1.0667 1.0951 1.0776 1.0777 2.3592 1.0875 6.2308 6.1517 1.0709 1.0700 1.0689 1.0691 1.0682 1.0809 1.0687 1.0368 1.0368 1.0909 1.0894 1.0910 1.0917 1.0936 1.0985 1.0980 1.0893 1.0998 1.0983 1.0873 1.0865 1.0928 1.0976 1.0969 1.0636 1.0657 0.0010 0.0014 0.0029 0.0028 0.0072 0.0108 0.0198 0.0347 0.0576 0.0501 0.0417 0.0812 0.0505 0.0985 0.0542 0.1124 0.0505 0.1738 0.1473 0.1739 0.1960 0.3175 0.1916 0.2760 0.2079 0.3313 0.3450 0.3844 0.4526 0.5553 0.5458 0.7253 1.4128 0.5989 0.5088 0.3394 1.4234 0.9674 0.7301 1.1883 1.3547 0.6600 0.5466 1.1009 1.1319 1.0339 0.7486 0.7429 1.0042 0.8880 0.7711 3.2802 0.8378 0.8458 1.3362 1.4225 1.4475 1.9172 1.4485 1.1713 1.1655 1.3512 1.2813 1.8197 1.8144 1.4321 1.9718 0.8627 1.1822 1.0810 1.1283 1.5400 2.0936 1.7150 1.1716 1.2484 1.3200 1.2547 1.3766 1.3808 1.3544 1.2846 1.8029 1.4132 1.4934 1.3727 1.6089 1.6538 1.5389 6.9897 1.5128 1.7555 2.6357 1.3332 1.3506 1.3130 1.3496 1.3427 1.3505 1.3894 1.3749 1.3783 3.0562 1.4112 9.3275 9.4459 5.1271 5.1509 5.2560 5.2894 5.3042 5.3877 5.3909 5.3938 5.4101 5.8773 5.8965 5.9370 5.9564 5.9887 6.0601 6.0964 6.1015 6.1626 6.2337 6.1835 6.2429 6.3338 6.4369 6.4911 6.4308 7.8938 0.0233 0.1950 0.5595 0.3326 0.9704 1.5113 2.7248 2.3350 5.7970 0.5628 0.8042 2.7246 0.4133 4.2932 8.1971 0.2530 110.7420 1.5263 7.0964 14.3755 14.6769 0.9714 10.5591 0.1142 1.4095 8.2826 8.3691 0.4889 0.1657 14.1859 7.1503 2.7820 0.0083 6.6657 20.3499 98.9311 7.9109 7.1001 43.2545 25.2104 17.7041 0.8022 0.9610 14.3827 12.8110 8.4454 3.5806 6.5881 4.0915 4.3302 0.1271 0.0381 5.2815 9.1218 66.0325 22.6605 21.4115 16.5485 20.1295 8.5268 16.2736 30.3573 66.5759 57.7403 25.2884 47.7525 62.2700 1.2602 7.5306 2.9450 8.1945 22.1899 20.3665 6.9957 8.4727 14.9924 3.5614 15.8564 12.0685 15.2363 21.2592 20.6327 29.5199 17.3397 7.8541 33.8394 3.1650 10.9305 22.2842 6.3698 2.9770 70.0245 12.8644 0.3443 5.6707 1.1587 5.4061 0.8022 5.8637 32.7916 9.6427 2.9779 17.8256 22.8489 0.4304 10.3405 53.1240 81.0924 89.9782 29.7876 123.9869 52.6687 93.0685 16.9667 43.5716 1.3330 61.8833 24.8976 28.8026 34.4216 6.6984 67.3073 6.2478 31.2985 17.1548 12.9134 1.2140 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