Gaussian 09 GINC-KIMIK2073 CBGUSER 000210952 EM64L-G09RevD.01 20-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 340.1882219999999 0 1 AuxInfo=1/0/N:17,18,19,20,15,16,11,13,14,12,10,7,8,9,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(13,14)(15,16)/CRV:12.1,17.4,18.4,19.1/rA:45SS1P4P4OOO1OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s4;s4;s3;s10;s1s11;s5;s6;s13;s14;s15;s16;s8;s9;s11;s11;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11359.inp" -scrdir="/scratch/" chk=000210952.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 000210952 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 32 32 31 31 16 16 16 16 16 14 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 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 1 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 5 6 8 9 10 10 11 11 11 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 4 12 4 5 6 7 10 8 9 13 14 19 20 11 23 12 21 22 24 25 15 26 27 16 28 29 17 30 31 18 32 33 34 35 36 37 38 39 40 41 42 43 44 45 2.0892 1.8306 1.9026 1.651 1.6439 1.4747 1.7369 1.6549 1.6568 1.4547 1.4536 1.4482 1.4505 1.4839 1.0279 1.531 1.1178 1.1224 1.1228 1.1058 1.5295 1.1072 1.1089 1.5296 1.1025 1.1082 1.5246 1.109 1.11 1.5236 1.1072 1.1124 1.0972 1.0971 1.0963 1.0963 1.1098 1.0934 1.1003 1.0961 1.0981 1.1053 1.1 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 5 6 6 7 1 1 1 2 2 8 3 3 4 4 3 3 11 10 10 10 12 12 21 1 1 1 11 11 24 5 5 5 15 15 26 6 6 6 16 16 28 13 13 13 17 17 30 14 14 14 18 18 32 15 15 15 34 34 35 16 16 16 37 37 38 8 8 8 40 40 41 9 9 9 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 6 8 9 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 6 7 10 7 10 10 2 8 9 8 9 9 13 14 19 20 11 23 23 12 21 22 21 22 22 11 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 103.1231 99.3189 119.5743 101.89 111.0194 109.002 114.5654 119.7655 95.1325 102.2825 118.5642 118.216 98.4502 115.8813 119.0572 116.3845 118.0607 115.523 120.5331 113.4953 112.7832 107.592 109.7444 109.9612 111.3287 105.0815 107.1167 112.464 107.081 112.0951 112.2377 105.8146 109.8468 111.001 101.26 112.8775 112.0755 109.1982 103.9349 111.8059 106.6971 112.4324 112.0411 109.6874 110.6257 109.4788 110.9521 110.4979 109.8316 105.3335 112.3013 109.5308 108.5042 110.7166 109.2733 106.3115 110.9183 111.7509 112.0071 107.0557 107.1959 107.6565 111.3521 110.4659 112.3952 106.4457 107.6267 108.3105 101.937 110.9455 111.699 110.1425 109.7909 111.8892 101.2912 111.8074 111.4166 109.5129 110.6277 111.7166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 4 4 4 6 7 10 5 7 10 5 5 6 6 7 7 1 2 9 1 2 8 3 3 3 3 3 3 4 4 4 4 4 4 3 3 3 23 23 23 10 10 10 21 21 21 22 22 22 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 14 14 14 32 32 32 33 33 33 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 12 12 12 5 5 5 6 6 6 10 10 10 10 10 10 8 8 8 9 9 9 13 13 13 14 14 14 19 19 19 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 8 9 11 24 25 13 13 13 14 14 14 11 23 11 23 11 23 19 19 19 20 20 20 15 26 27 16 28 29 40 41 42 43 44 45 12 21 22 12 21 22 1 24 25 1 24 25 1 24 25 17 30 31 17 30 31 17 30 31 18 32 33 18 32 33 18 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -144.5122 88.3021 -11.5178 112.9499 -10.639 -126.4601 153.4261 32.6922 -94.7509 38.9094 165.6976 -67.1916 167.1789 -50.2102 -88.4901 54.1208 36.5761 179.187 173.0164 44.9607 -83.7292 -107.4361 26.4648 155.3888 85.5299 -40.0108 -155.8328 155.3312 33.8154 -86.1075 -176.9606 65.7946 -59.7933 178.6072 62.0717 -63.7339 92.3621 -146.1975 -32.3808 -52.8663 68.5741 -177.6092 -165.0672 -41.2518 77.6782 74.8456 -161.339 -42.409 -41.1942 82.6213 -158.4487 165.9434 43.938 -71.8972 -69.5954 168.3992 52.564 54.2032 -67.8022 176.3626 -72.1737 164.3784 48.7222 48.9235 -74.5244 169.8194 173.0031 49.5552 -66.101 179.1791 59.8012 -61.0945 -59.4155 -178.7934 60.3108 56.3655 -63.0123 176.0919 175.0001 56.9431 -64.1529 -62.2182 179.7249 58.6288 54.5478 -63.5091 175.3948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 82301 LenC2= 14642 LenP2D= 42328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.70D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00256 0.00302 0.00326 0.00353 0.00405 0.00448 0.00467 0.00591 0.00671 0.00811 0.01061 0.01157 0.01482 0.02057 0.02598 0.02972 0.03586 0.03728 0.04504 0.04771 0.04905 0.04958 0.05225 0.05465 0.05497 0.05571 0.05594 0.05598 0.05620 0.05677 0.05759 0.06235 0.07181 0.08176 0.08516 0.09542 0.10118 0.10302 0.10441 0.10731 0.10787 0.11351 0.11492 0.11589 0.11863 0.12159 0.12287 0.12339 0.12914 0.13358 0.13579 0.13713 0.14387 0.15167 0.15626 0.15845 0.15916 0.15980 0.16003 0.16011 0.16026 0.16044 0.16095 0.16175 0.16272 0.16452 0.16755 0.17119 0.18063 0.18932 0.20012 0.21139 0.21768 0.22136 0.22446 0.22754 0.23577 0.23862 0.24532 0.25129 0.25515 0.26295 0.26871 0.29604 0.30025 0.30064 0.30618 0.31104 0.31631 0.31837 0.31912 0.32236 0.32372 0.32656 0.32681 0.32735 0.32756 0.32837 0.32907 0.32983 0.33065 0.33439 0.33569 0.33636 0.33687 0.33893 0.33959 0.34009 0.34065 0.34114 0.34143 0.34195 0.34380 0.34591 0.36240 0.37908 0.38122 0.38679 0.39350 0.41371 0.42089 0.42460 0.42568 0.43475 0.45750 0.48818 0.80542 1.12722 RFO step: Lambda=-1.38004174D-07. 1 2 3 0.00133251 0.00000171 0.00000000 0.00000077 0.00000009 0.00000009 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 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 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 4.30738 3.60801 3.89671 3.28226 3.28618 3.00446 3.25116 3.28623 3.29898 2.82025 2.81299 2.80396 2.80988 2.78751 1.93003 2.91295 2.09009 2.08448 2.08017 2.08552 2.90102 2.09566 2.08602 2.89615 2.09621 2.09316 2.92014 2.09003 2.08975 2.91447 2.09605 2.09081 2.08664 2.09065 2.09107 2.08857 2.08552 2.09155 2.07859 2.08603 2.08903 2.08153 2.08900 2.08450 1.71263 1.81249 2.09901 1.68098 1.89003 1.93959 2.02530 2.05376 1.70148 1.82845 2.08024 2.03946 1.69844 2.06793 2.10635 2.04275 2.09165 2.12935 2.04099 2.08368 1.95165 1.91494 1.89066 1.92802 1.90811 1.86818 1.93351 1.88089 1.82768 1.94185 1.96952 1.90511 1.95472 1.90949 1.80602 1.93972 1.94559 1.90336 1.85715 1.90982 1.90117 1.94083 1.94851 1.90529 1.93837 1.89904 1.90742 1.92349 1.92595 1.86800 1.96992 1.88121 1.89165 1.92841 1.92268 1.86644 1.93018 1.94339 1.94724 1.87747 1.87939 1.88333 1.93314 1.92566 1.94413 1.89628 1.88191 1.88098 1.82410 1.92875 1.92790 1.92738 1.92462 1.92873 1.81569 1.94408 1.91212 1.92008 1.95858 1.91206 -2.86869 1.16942 -0.56957 1.63514 -0.49291 -2.51977 1.07039 -1.04502 3.05360 1.12481 -2.90836 -0.66440 2.68989 -0.19273 -1.71684 1.68373 0.45237 -2.43025 3.12742 0.90062 -1.30536 -1.81224 0.49508 2.72964 1.36761 -0.79113 -2.81793 2.82882 0.73028 -1.35140 -3.03268 1.17697 -0.96283 2.82883 0.76112 -1.35719 1.89126 -2.24637 -0.21260 -1.51544 0.63012 2.66389 -3.01391 -0.92197 1.22637 1.13117 -3.06008 -0.91174 -0.92026 1.17168 -2.96317 3.09224 0.97204 -1.06210 -1.04927 3.11372 1.07958 1.07803 -1.04216 -3.07630 -1.12762 3.02114 1.00691 0.95077 -1.18366 3.08529 3.08339 0.94896 -1.06527 -3.14032 1.05643 -1.04895 -1.03451 -3.12095 1.05686 1.02484 -1.06160 3.11621 3.07353 0.97316 -1.11517 -1.10193 3.08089 0.99256 0.95650 -1.14386 3.05099 -0.00005 0.00001 0.00001 0.00004 0.00007 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00004 -0.00001 0.00006 -0.00007 0.00002 0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00006 0.00000 0.00003 0.00000 0.00004 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00004 0.00000 0.00000 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0.00001 -0.00005 0.00010 0.00009 -0.00005 0.00006 -0.00005 0.00003 -0.00002 0.00004 0.00005 -0.00008 -0.00005 0.00013 -0.00003 -0.00003 0.00001 0.00018 -0.00009 -0.00001 0.00001 -0.00010 0.00000 -0.00001 0.00015 -0.00008 -0.00001 -0.00005 -0.00003 0.00008 -0.00015 -0.00003 0.00007 0.00005 -0.00005 0.00002 0.00005 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00000 -0.00001 0.00005 0.00001 -0.00004 -0.00003 0.00007 -0.00001 0.00001 0.00000 -0.00012 0.00008 -0.00001 0.00017 -0.00005 -0.00006 0.00000 0.00008 0.00005 0.00032 0.00018 0.00027 0.00075 0.00080 0.00079 -0.00053 -0.00061 -0.00053 -0.00002 -0.00063 0.00000 -0.00062 0.00005 -0.00056 -0.00089 -0.00076 -0.00076 0.00062 0.00057 0.00049 -0.00013 -0.00025 -0.00017 -0.00010 0.00000 -0.00002 0.00063 0.00069 0.00066 -0.00175 -0.00191 -0.00188 -0.00025 -0.00021 -0.00016 0.00038 0.00042 0.00047 0.00009 0.00011 0.00015 0.00004 0.00005 0.00009 -0.00002 0.00000 0.00004 0.00001 0.00000 -0.00002 0.00024 0.00024 0.00021 0.00011 0.00011 0.00008 0.00022 0.00026 0.00023 0.00016 0.00020 0.00017 0.00004 0.00008 0.00005 0.00067 0.00066 0.00065 0.00074 0.00072 0.00072 0.00084 0.00082 0.00081 -0.00013 -0.00009 -0.00006 -0.00016 -0.00011 -0.00008 -0.00017 -0.00013 -0.00010 -0.00028 0.00019 0.00008 0.00019 0.00025 -0.00010 0.00002 0.00001 -0.00020 -0.00019 0.00007 0.00005 0.00007 -0.00006 -0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00003 0.00005 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00008 -0.00027 0.00020 -0.00009 -0.00001 0.00023 -0.00007 -0.00057 0.00027 0.00042 0.00004 0.00014 -0.00019 0.00007 -0.00024 -0.00011 0.00007 -0.00005 0.00017 0.00025 0.00020 0.00003 -0.00001 -0.00005 -0.00014 -0.00004 -0.00010 -0.00017 0.00000 0.00017 0.00014 -0.00006 0.00027 0.00017 -0.00013 -0.00014 -0.00002 -0.00016 0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00007 -0.00020 0.00016 -0.00003 0.00002 0.00003 0.00003 -0.00005 0.00000 0.00007 0.00000 0.00000 -0.00002 0.00005 -0.00010 0.00005 -0.00006 0.00003 0.00002 0.00002 -0.00011 0.00001 0.00009 0.00008 -0.00009 -0.00001 -0.00007 0.00003 -0.00001 0.00002 0.00003 -0.00007 0.00011 -0.00026 0.00042 -0.00009 -0.00010 -0.00095 -0.00087 -0.00083 0.00002 -0.00002 0.00012 0.00134 0.00145 0.00150 0.00015 0.00023 0.00030 0.00039 -0.00125 0.00010 -0.00154 0.00024 -0.00140 -0.00191 -0.00142 -0.00147 0.00249 0.00220 0.00219 -0.00162 -0.00176 -0.00159 0.00026 0.00023 0.00031 0.00146 0.00151 0.00150 -0.00265 -0.00316 -0.00293 -0.00013 -0.00003 -0.00006 0.00154 0.00163 0.00160 0.00077 0.00059 0.00075 0.00062 0.00045 0.00060 0.00078 0.00061 0.00076 0.00074 0.00073 0.00063 0.00105 0.00105 0.00094 0.00074 0.00073 0.00063 0.00035 0.00038 0.00036 0.00036 0.00038 0.00037 0.00029 0.00032 0.00031 -0.00075 -0.00065 -0.00064 -0.00066 -0.00056 -0.00056 -0.00060 -0.00050 -0.00050 0.00010 0.00004 0.00023 0.00007 0.00001 0.00019 0.00004 -0.00001 0.00017 4.30710 3.60820 3.89680 3.28244 3.28644 3.00436 3.25118 3.28624 3.29879 2.82006 2.81306 2.80402 2.80995 2.78745 1.93001 2.91295 2.09011 2.08447 2.08019 2.08550 2.90105 2.09571 2.08603 2.89613 2.09622 2.09317 2.92018 2.09002 2.08973 2.91444 2.09606 2.09081 2.08664 2.09066 2.09104 2.08854 2.08550 2.09155 2.07858 2.08602 2.08902 2.08155 2.08902 2.08450 1.71272 1.81222 2.09921 1.68089 1.89003 1.93983 2.02523 2.05319 1.70175 1.82887 2.08028 2.03960 1.69825 2.06800 2.10611 2.04264 2.09172 2.12930 2.04115 2.08393 1.95184 1.91498 1.89064 1.92797 1.90797 1.86814 1.93341 1.88072 1.82768 1.94201 1.96966 1.90506 1.95499 1.90966 1.80589 1.93958 1.94557 1.90320 1.85718 1.90981 1.90119 1.94085 1.94853 1.90522 1.93817 1.89920 1.90739 1.92351 1.92599 1.86803 1.96987 1.88121 1.89172 1.92842 1.92267 1.86642 1.93023 1.94329 1.94728 1.87741 1.87942 1.88336 1.93316 1.92555 1.94414 1.89637 1.88199 1.88089 1.82410 1.92868 1.92794 1.92737 1.92465 1.92876 1.81562 1.94419 1.91187 1.92050 1.95849 1.91196 -2.86964 1.16855 -0.57040 1.63515 -0.49293 -2.51965 1.07174 -1.04357 3.05510 1.12496 -2.90814 -0.66410 2.69028 -0.19398 -1.71674 1.68219 0.45261 -2.43165 3.12551 0.89921 -1.30683 -1.80975 0.49728 2.73183 1.36598 -0.79289 -2.81951 2.82908 0.73051 -1.35109 -3.03122 1.17849 -0.96133 2.82618 0.75796 -1.36011 1.89113 -2.24640 -0.21266 -1.51390 0.63175 2.66550 -3.01314 -0.92138 1.22712 1.13179 -3.05963 -0.91114 -0.91948 1.17229 -2.96240 3.09297 0.97277 -1.06147 -1.04822 3.11477 1.08052 1.07877 -1.04143 -3.07567 -1.12727 3.02151 1.00727 0.95112 -1.18328 3.08566 3.08368 0.94928 -1.06496 -3.14107 1.05578 -1.04959 -1.03517 -3.12151 1.05630 1.02424 -1.06209 3.11572 3.07363 0.97320 -1.11494 -1.10187 3.08090 0.99275 0.95655 -1.14387 3.05116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000019 0.007280 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.986155e-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 1 1 2 3 3 3 3 4 4 5 6 8 9 10 10 11 11 11 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 4 12 4 5 6 7 10 8 9 13 14 19 20 11 23 12 21 22 24 25 15 26 27 16 28 29 17 30 31 18 32 33 34 35 36 37 38 39 40 41 42 43 44 45 2.2794 1.9093 2.0621 1.7369 1.739 1.5899 1.7204 1.739 1.7457 1.4924 1.4886 1.4838 1.4869 1.4751 1.0213 1.5415 1.106 1.1031 1.1008 1.1036 1.5352 1.109 1.1039 1.5326 1.1093 1.1077 1.5453 1.106 1.1059 1.5423 1.1092 1.1064 1.1042 1.1063 1.1065 1.1052 1.1036 1.1068 1.0999 1.1039 1.1055 1.1015 1.1055 1.1031 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 5 5 6 6 7 1 1 1 2 2 8 3 3 4 4 3 3 11 10 10 10 12 12 21 1 1 1 11 11 24 5 5 5 15 15 26 6 6 6 16 16 28 13 13 13 17 17 30 14 14 14 18 18 32 15 15 15 34 34 35 16 16 16 37 37 38 8 8 8 40 40 41 9 9 9 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 6 8 9 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 6 7 10 7 10 10 2 8 9 8 9 9 13 14 19 20 11 23 23 12 21 22 21 22 22 11 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 98.1267 103.8479 120.2643 96.3131 108.291 111.1305 116.0414 117.672 97.4876 104.7623 119.1887 116.8523 97.3134 118.4836 120.6848 117.0407 119.8428 122.0026 116.9399 119.3859 111.8211 109.7182 108.3267 110.4673 109.3266 107.0386 110.782 107.767 104.7185 111.2596 112.8455 109.155 111.9971 109.4055 103.4771 111.1378 111.4742 109.0546 106.4069 109.4249 108.929 111.2011 111.6414 109.1652 111.0605 108.8069 109.2869 110.2079 110.349 107.0288 112.8679 107.7852 108.3834 110.4899 110.1612 106.9393 110.5911 111.3481 111.5684 107.5711 107.6809 107.907 110.7608 110.332 111.3903 108.6488 107.8256 107.7722 104.5135 110.5091 110.4607 110.4309 110.2729 110.5079 104.0312 111.3879 109.5566 110.0125 112.2183 109.5529 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 4 4 4 6 7 10 5 7 10 5 5 6 6 7 7 1 2 9 1 2 8 3 3 3 3 3 3 4 4 4 4 4 4 3 3 3 23 23 23 10 10 10 21 21 21 22 22 22 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 14 14 14 32 32 32 33 33 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 4 4 12 12 12 5 5 5 6 6 6 10 10 10 10 10 10 8 8 8 9 9 9 13 13 13 14 14 14 19 19 19 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 8 9 11 24 25 13 13 13 14 14 14 11 23 11 23 11 23 19 19 19 20 20 20 15 26 27 16 28 29 40 41 42 43 44 45 12 21 22 12 21 22 1 24 25 1 24 25 1 24 25 17 30 31 17 30 31 17 30 31 18 32 33 18 32 33 18 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -164.3639 67.0031 -32.6341 93.6865 -28.2417 -144.3724 61.329 -59.875 174.9586 64.447 -166.6369 -38.0675 154.1195 -11.0425 -98.3676 96.4704 25.9189 -139.2432 179.1882 51.6019 -74.7916 -103.8336 28.366 156.397 78.3582 -45.3287 -161.4553 162.0792 41.8419 -77.4294 -173.76 67.4357 -55.1661 162.0799 43.6088 -77.7611 108.3611 -128.7078 -12.1809 -86.8281 36.103 152.6299 -172.6844 -52.8252 70.2657 64.8111 -175.3297 -52.2389 -52.7269 67.1322 -169.7769 177.1721 55.6939 -60.8536 -60.119 178.4029 61.8553 61.7667 -59.7115 -176.2591 -64.6078 173.0984 57.6916 54.4749 -67.8189 176.7743 176.6652 54.3714 -61.0354 -179.9273 60.5287 -60.1005 -59.2731 -178.817 60.5538 58.719 -60.825 178.5458 176.1001 55.7581 -63.8944 -63.1362 176.5218 56.8693 54.8035 -65.5386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 340.1882219999999 AuxInfo=1/0/N:17,18,19,20,15,16,11,13,14,12,10,7,8,9,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(13,14)(15,16)/CRV:12.1,17.4,18.4,19.1/rA:45SS1P4P4OOO1OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s4;s4;s3;s10;s1s11;s5;s6;s13;s14;s15;s16;s8;s9;s11;s11;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.454179 0.000000 4.906276 6.424525 0.000000 2.089211 1.902590 5.256841 0.000000 6.422048 8.068356 1.650992 6.869918 0.000000 5.076665 6.250747 1.643886 4.940618 2.511394 0.000000 4.914759 5.804248 1.474727 5.047114 2.702582 2.572214 0.000000 2.778868 3.060968 6.234375 1.654905 7.737175 5.638330 6.328903 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6.530617 1.483794 3.239079 6.396009 5.787862 4.765729 8.970739 5.897954 9.643699 5.288052 10.730136 3.761332 0.000000 4.157446 3.542417 4.269020 2.800361 5.947611 4.590523 3.289376 4.005456 1.486923 4.592225 3.920349 4.220698 6.711482 5.700246 6.743039 6.008281 7.916683 5.172003 4.435933 0.000000 3.078160 6.106556 3.567941 4.568108 4.422873 4.797536 3.955045 5.371138 4.241466 2.121342 1.106026 2.189000 5.860848 5.231428 6.323005 6.372875 7.863192 6.184637 6.679924 4.646138 0.000000 2.948933 5.014010 2.776955 3.468431 4.192178 3.835293 2.671570 4.430658 2.664700 2.101397 1.103061 2.172167 5.435592 4.634033 5.768803 5.566260 7.241550 5.185851 5.530434 2.923385 1.776233 0.000000 4.778056 7.716725 2.365413 5.852517 2.521988 3.418955 3.625052 6.108540 5.064230 1.021327 2.167369 3.032715 4.003114 3.525599 4.905971 4.951653 6.358896 5.339466 7.194479 5.606656 2.428679 2.990012 0.000000 2.477840 4.985372 3.597826 2.935032 4.968966 3.567205 4.233814 2.767007 2.715038 2.724808 2.195070 1.100779 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4.193996 2.907994 2.843084 3.538155 4.162449 4.849184 0.000000 6.945818 9.008806 3.183422 7.043993 3.102372 2.124260 4.567940 6.560741 5.909312 3.727172 4.965221 5.128682 3.445045 1.107655 4.880719 2.197225 5.709804 3.529071 6.992889 6.624788 5.786239 5.378575 3.729691 4.545453 5.252004 2.923463 3.671467 1.806684 0.000000 8.687246 10.401999 3.809181 8.957752 2.717315 4.919765 3.872774 9.549719 7.481238 4.840657 5.917141 7.261597 2.162091 5.833215 1.105995 7.100619 2.189020 7.891152 10.206612 7.100943 6.129008 5.821063 4.843318 7.328153 7.709003 3.095560 2.517388 6.199263 5.512019 0.000000 8.073206 9.271045 3.099115 7.917861 2.765156 3.934413 2.715970 8.493927 6.297638 4.572250 5.525031 6.753358 2.168193 5.140331 1.105851 6.176585 2.190714 6.796674 8.967727 5.814404 5.997484 5.186901 4.921688 6.624507 7.397829 2.536206 3.097649 5.676215 5.052541 1.778337 0.000000 7.089104 8.693571 4.916673 6.794171 5.413730 3.376614 6.036240 5.755149 5.977549 5.235839 6.027547 5.566791 5.775927 2.148846 7.092393 1.109181 7.819487 2.192372 5.819834 7.016718 6.988499 6.386604 5.434734 4.657048 5.655833 5.049374 6.092069 2.554348 2.471124 7.825928 7.057120 0.000000 7.378792 8.458983 4.346944 6.707011 4.952090 2.614924 5.143172 5.943943 5.525508 5.220296 6.065150 5.920756 5.004254 2.154635 6.099704 1.106406 6.673458 2.186090 5.825954 6.265219 7.100733 6.144678 5.623422 4.983609 6.304749 4.086463 5.526712 3.090423 2.521815 6.985462 5.931657 1.780318 0.000000 10.592696 11.699789 5.514477 10.417853 4.692423 6.099781 5.232595 10.952263 8.763105 6.930846 7.981198 9.228593 3.501297 7.105076 2.192562 8.038847 1.104203 8.881961 11.322001 8.186535 8.360116 7.691137 7.090194 9.089855 9.798525 3.816999 3.829418 7.775045 6.731248 2.532125 2.530690 8.800162 7.576972 0.000000 10.207835 11.304115 4.955567 9.883304 4.214056 5.047667 4.944109 10.155775 8.201107 6.516302 7.685731 8.720845 2.812466 5.910615 2.203749 6.658194 1.106326 7.618834 10.391512 7.844185 8.258960 7.465656 6.709041 8.394149 9.267073 2.622729 3.198837 6.739651 5.476626 3.115557 2.556559 7.364221 6.071935 1.783480 0.000000 10.705153 12.255614 5.433643 10.741338 4.186396 5.856436 5.668478 11.061710 9.148763 6.711414 7.976330 9.125161 2.812501 6.529904 2.206692 7.532316 1.106548 8.618609 11.486491 8.846955 8.357635 7.923954 6.654628 8.966123 9.521815 3.174701 2.642931 7.192389 5.910391 2.556187 3.118808 8.112600 7.114772 1.784911 1.789197 0.000000 6.431121 6.971094 5.462785 5.384529 6.592109 3.928806 6.017311 4.180949 4.706190 5.866983 6.153559 5.469542 7.025003 3.517530 8.017181 2.192837 8.797514 1.105223 3.710685 5.784594 7.228980 6.167673 6.443277 4.372408 5.890786 6.249344 7.662581 3.828377 4.369239 8.810400 7.626495 2.563246 2.504071 9.603729 8.249028 9.364251 0.000000 5.252420 5.907097 3.913338 4.210298 5.283390 2.608236 4.290848 3.511932 3.154127 4.417795 4.642378 4.228669 5.845736 2.788802 6.678296 2.186174 7.620456 1.103611 3.443119 4.136911 5.745508 4.504042 5.155476 3.184770 4.884916 5.210389 6.631825 3.072953 3.826833 7.400399 6.167307 3.106684 2.565557 8.346100 7.200190 8.290091 1.794306 0.000000 4.955610 6.295054 4.658487 4.428342 5.831096 3.464085 5.437421 3.232870 3.981641 4.580920 4.740579 3.862706 6.609175 2.869620 7.686827 2.201990 8.715899 1.106803 3.425585 5.288877 5.753104 4.965912 5.091428 2.794150 4.154544 6.068585 7.198502 2.653627 3.863600 8.301262 7.346745 2.533704 3.112708 9.545826 8.377896 9.234819 1.787585 1.785677 0.000000 5.047649 4.670605 7.024539 3.648942 8.532049 6.109250 7.234141 2.056584 4.160549 6.834655 6.338192 5.171691 9.358729 5.966869 10.167542 5.183442 11.222761 3.670928 1.099940 5.441278 7.234517 6.239857 7.536991 4.298763 5.626828 8.831660 10.107003 5.718277 7.020259 10.760321 9.574542 5.517869 5.777508 11.889345 10.845262 11.914090 3.435397 3.677579 3.216804 0.000000 4.924477 4.078593 5.982686 3.052982 7.593657 5.116558 5.898280 2.137268 2.914460 6.137220 5.705735 4.912394 8.293026 5.383648 8.910196 4.709436 9.909902 3.209997 1.103880 3.966118 6.686361 5.345380 6.988095 4.002981 5.660432 7.746928 9.160378 5.358782 6.465188 9.547609 8.205296 5.373395 5.084757 10.483378 9.508245 10.697328 3.124420 2.703536 3.200443 1.810006 0.000000 4.881513 3.223902 7.368118 2.952808 9.028504 6.729071 7.200903 2.137865 3.710343 7.236676 6.488648 5.502951 9.864931 6.953278 10.435544 6.356382 11.519747 4.827490 1.105466 4.689458 7.307634 6.126047 8.070957 4.814131 6.174828 9.410882 10.732015 6.737267 8.053213 10.978350 9.690516 6.907762 6.835720 12.044404 11.184562 12.325912 4.707152 4.430850 4.531016 1.809572 1.815390 0.000000 4.724138 4.631743 3.451955 3.659627 5.066959 3.856953 2.297176 4.650893 2.053882 4.110193 3.767820 4.355123 5.711440 5.130224 5.677509 5.569584 6.821418 4.988034 5.061506 1.101500 4.543638 2.781509 5.115949 4.084051 5.432249 5.587958 6.763313 5.242791 5.954248 6.080996 4.731445 6.627995 5.717561 7.092870 6.750472 7.763217 5.679047 3.935942 5.258434 5.980275 4.440040 5.471999 0.000000 3.918063 3.389768 4.673831 2.950628 6.269731 5.316055 3.644845 4.468650 2.152167 4.742890 3.839657 4.274964 7.140110 6.411298 7.070125 6.877368 8.321031 6.077672 5.109158 1.105451 4.326588 2.785721 5.709217 4.313171 5.351434 7.170582 8.135423 6.256741 7.298316 7.266605 6.151152 7.854902 7.207399 8.517457 8.380506 9.236149 6.750965 5.091910 6.068608 6.129902 4.818740 5.258017 1.807968 0.000000 4.936197 3.414133 5.177898 3.182932 6.847355 5.280849 4.124204 4.276143 2.127385 5.638151 5.000736 5.169679 7.475842 6.389519 7.440259 6.481781 8.487265 5.525409 4.369389 1.103071 5.735219 4.022614 6.657885 4.820423 6.264370 7.244771 8.532655 6.459361 7.335000 7.876952 6.455118 7.499426 6.628401 8.700342 8.314390 9.468281 5.953513 4.462508 5.736297 5.424509 3.820517 4.428312 1.830018 1.804160 0.000000 0.3782376 0.1167822 0.1095210 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= 259 260 261 264 265 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 82301 LenC2= 14452 LenP2D= 41400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.77D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 263 265 265 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2303.39380473100 -2303.31660799351 0.077196737483 -2303.88680420988 -0.570196216365 -2303.90786331047 -0.021059100587 -2304.09524751077 -0.187384200308 -2304.10137455045 -0.006127039671 -2304.10290058280 -0.001526032353 -2304.10327491301 -0.000374330207 -2304.10330646498 -0.000031551976 -2304.10352613771 -0.000219672731 -2304.10352732702 -0.000001189308 -2304.10352754558 -0.000000218562 -2304.10352834325 -0.000000797666 -2304.10352845088 -0.000000107636 -2304.10352845377 -0.000000002887 -2304.10352845419 -0.000000000419 -2304.10352845422 -0.000000000034 -2304.10352845427 -0.000000000044 -2304.10352845 18 2.297916048329e+03 -1.047529638364e+04 3.358478029268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 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. 1.46879826e+00 1.55382887e+00 -1.27287812e+00 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 16 16 15 15 8 8 8 8 8 7 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 0.009781620 -0.048275257 -0.025470844 -0.040770326 -0.036009173 0.063230254 0.017661782 0.019532591 -0.093455311 0.016921081 0.005453711 -0.025816446 0.014745448 0.017773641 -0.001376885 -0.020935117 0.018530552 0.002210801 -0.028203865 -0.064698085 0.099723747 -0.016517978 0.011148359 -0.024991967 0.008650358 0.028588763 0.004403718 -0.010906950 -0.006075310 0.000139488 0.012847683 -0.014313263 0.000576116 0.010892841 0.019021036 -0.006976838 0.020225779 0.006208248 -0.000843725 -0.006544199 0.024128455 0.004224952 -0.001259945 -0.004548071 -0.002294114 0.002007916 0.009904236 -0.000197906 0.005525079 -0.005012966 -0.000357476 -0.007932896 -0.007038563 0.003988177 -0.012437086 0.009189667 -0.016641328 0.016047462 0.019425500 0.007172493 -0.003398684 0.004229707 0.003152750 0.003046820 0.008184773 -0.009064071 0.005880359 0.000625251 0.005249106 -0.000146933 -0.020850343 0.001464218 0.000238496 -0.002143403 0.000267837 -0.000184929 -0.000962550 -0.000632826 0.003615516 -0.007275424 0.002003645 0.001478963 -0.000483549 -0.003948534 0.000356183 -0.000365558 -0.005049883 0.000673538 0.002178170 0.002665310 -0.000281566 0.003012274 0.002012743 0.001069562 0.000456507 -0.000926355 0.004215813 -0.000751124 -0.001965716 0.001848959 -0.003828902 -0.002851978 -0.000915698 -0.001940793 0.005623156 0.003801453 0.005269078 0.000340884 -0.004563645 0.002729777 -0.001332235 -0.000936209 0.010505082 -0.001272533 0.004611721 -0.001032790 -0.007800370 -0.005152529 0.004106638 0.002583540 -0.000318631 0.004563587 0.004464286 -0.002203904 -0.001529481 0.003993499 0.001014940 -0.004914286 0.007400735 0.000907357 -0.000858794 0.002539547 -0.004455641 -0.001857920 0.003836340 0.099723747 0.017996635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2304.18061969866 -2304.18064922624 -0.000029527577 -2304.18064674399 0.000002482246 -2304.18064973586 -0.000002991868 -2304.18064976364 -0.000000027772 -2304.18064978943 -0.000000025800 -2304.18064979132 -0.000000001887 -2304.18064979160 -0.000000000278 -2304.18064979156 0.000000000045 -2304.18064979 9 2.295815802466e+03 -1.026075900347e+04 3.252849063683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.103473 -88.065142 -76.511301 -76.491941 -18.798319 -18.797672 -18.795865 -18.789382 -18.744851 -14.026980 -9.960217 -9.959993 -9.951290 -9.950500 -9.940210 -9.938484 -9.905151 -9.898034 -9.892024 -9.881649 -7.703558 -7.665654 -6.480347 -6.462534 -5.727182 -5.722452 -5.712453 -5.692043 -5.678332 -5.678104 -4.697134 -4.696328 -4.695978 -4.679104 -4.678681 -4.677949 -0.969574 -0.960020 -0.928049 -0.926921 -0.883838 -0.839860 -0.736516 -0.716492 -0.711712 -0.694223 -0.648972 -0.636974 -0.623770 -0.621981 -0.617879 -0.569856 -0.554716 -0.538645 -0.528858 -0.515435 -0.488555 -0.470275 -0.452314 -0.447828 -0.432285 -0.425208 -0.422482 -0.414455 -0.405913 -0.397618 -0.395903 -0.392958 -0.388215 -0.384324 -0.381595 -0.375695 -0.373568 -0.363570 -0.349800 -0.339953 -0.332034 -0.326842 -0.317771 -0.315811 -0.311157 -0.308273 -0.303512 -0.296351 -0.293090 -0.290659 -0.290261 -0.258915 -0.256431 -0.255798 -0.249979 -0.249228 -0.234723 -0.232643 -0.221790 -0.214351 -0.210740 -0.104883 -0.050392 -0.032153 -0.031198 -0.013904 0.008097 0.019516 0.038354 0.052034 0.065951 0.070789 0.074216 0.077065 0.087080 0.091956 0.096279 0.104203 0.109138 0.114008 0.118545 0.121309 0.127185 0.135514 0.139472 0.145993 0.151867 0.152190 0.158581 0.161771 0.168599 0.169996 0.172816 0.176929 0.180452 0.184624 0.190328 0.192555 0.197328 0.197517 0.200899 0.207863 0.210911 0.220018 0.226671 0.233035 0.243371 0.244076 0.261931 0.263806 0.272676 0.275809 0.282905 0.283986 0.292004 0.298154 0.303234 0.306184 0.311960 0.316028 0.326711 0.328434 0.348924 0.351707 0.366210 0.375341 0.379048 0.384963 0.393117 0.399820 0.408180 0.415871 0.429889 0.442497 0.460660 0.473063 0.480468 0.485105 0.488628 0.497617 0.513224 0.536348 0.557248 0.562233 0.581053 0.590514 0.597248 0.607756 0.624369 0.631233 0.661364 0.665257 0.677604 0.693457 0.710734 0.737782 0.749833 0.752207 0.782231 0.796214 0.805492 0.811705 0.821280 0.829006 0.836478 0.859363 0.867457 0.876001 0.886672 0.896532 0.907961 0.928815 0.936547 0.949531 0.961027 0.976383 0.980302 0.996495 1.006464 1.014865 1.020963 1.031475 1.045589 1.060555 1.064474 1.069361 1.080806 1.090660 1.095336 1.097196 1.109331 1.121375 1.123909 1.148669 1.182730 1.188801 1.197501 1.215893 1.246063 1.250498 1.257085 1.292482 1.341444 1.370632 1.394461 1.494481 1.557812 1.613596 1.627388 1.734412 4.601964 4.644241 4.652661 4.679627 4.735087 4.768394 5.114657 5.131556 5.136228 5.138726 5.190938 5.223765 6.219367 6.248845 7.284784 7.368581 22.466934 22.480400 22.489236 22.495185 22.511725 22.587513 22.591478 22.616723 22.647053 22.654600 31.444683 41.419378 41.449697 41.484874 41.504805 41.537016 166.576023 166.611237 191.473500 191.598164 121.096185 121.096312 106.133525 106.132625 29.118442 29.118535 29.117818 29.117640 29.118803 22.047627 15.959784 15.959680 15.959322 15.959241 15.957023 15.958975 15.957954 15.957877 15.957905 15.957549 18.393868 18.393007 15.609512 15.607540 17.453806 17.461167 17.474817 17.448470 17.469763 17.470032 14.674961 14.676688 14.674366 14.671131 14.675624 14.675671 2.453425 2.530242 2.659547 2.684741 2.716112 2.025347 1.806319 1.528884 1.483338 1.991853 2.015064 1.850990 1.680770 1.700207 1.656706 1.814119 1.673320 1.425979 1.453469 2.215213 1.462322 1.579349 1.728584 1.272618 1.332865 1.048612 1.381229 1.535072 1.410513 1.558388 1.373499 1.235429 1.242381 1.240837 1.451943 1.409439 1.207413 1.615320 1.599492 1.643630 1.539202 1.343427 1.579694 1.235780 1.621436 1.477182 1.378458 1.276395 1.955925 2.090429 1.701136 2.097440 2.135971 2.116930 2.144506 2.115043 2.308844 1.974246 1.906227 1.824531 1.877273 2.934991 3.111006 2.551278 2.552697 2.279344 2.439587 2.288938 2.200634 2.268579 1.792289 1.631707 1.553382 1.323919 1.394486 1.526367 1.747054 1.444431 1.428402 1.230817 1.401778 1.346804 1.406576 1.120665 1.226030 1.325371 1.260920 1.358879 1.336139 1.278928 1.275422 1.021990 1.194120 1.151620 1.141186 1.320548 1.330869 1.426701 1.137168 1.228446 1.455474 1.250290 1.383067 1.402968 1.655703 1.336365 1.365623 1.385140 1.555654 1.393905 1.238788 1.344569 1.442136 1.438607 1.595381 1.625078 1.772611 1.697050 1.730907 1.894421 1.651809 1.536090 1.226606 1.556751 2.275699 1.636401 2.091217 2.094060 2.426939 2.212118 2.438271 2.496293 2.638299 2.593481 2.384653 2.337882 2.334896 2.173252 2.346470 2.475618 2.551527 2.418430 2.536306 2.586721 2.571777 2.709616 2.431264 2.530322 2.339045 2.399231 2.617710 2.594320 2.706763 2.497342 2.531213 2.614168 2.730530 2.661892 2.690802 2.700034 2.807381 2.846372 2.721477 2.800890 2.770051 3.032625 2.714687 2.966196 2.956217 2.919136 2.809336 2.938080 3.006197 2.931436 3.036874 2.947107 2.818595 2.890864 2.955776 2.904446 2.923551 2.877228 2.610756 2.753658 2.880177 2.823095 2.601878 2.664821 2.680545 2.631944 2.578744 2.832934 2.697585 2.868223 2.718023 2.833848 2.774337 2.910284 2.873443 3.113565 2.950445 2.889172 2.815763 2.832930 3.192497 4.840999 4.904040 4.851652 5.141684 5.289500 11.842922 11.484601 11.513272 11.569564 11.513407 11.480301 13.823059 13.838596 13.840718 13.853430 13.769934 13.775084 25.358406 25.463704 29.515259 29.687025 57.408052 57.396943 57.408727 57.401977 57.391989 57.397897 57.396532 57.380231 57.375847 57.377179 80.073917 105.852297 105.850134 105.849151 105.847811 105.843990 431.401931 431.460279 494.973081 495.153118 2.295815802466D+03 PT21726S 2017-11-20T11:13:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S S P P O O O O O N 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 0.130860 -0.171678 1.433993 0.474742 -0.534025 -0.523615 -0.627144 -0.423767 -0.472537 -0.658767 -0.330919 -0.683861 -0.291697 -0.234962 -0.334057 -0.374490 -0.692583 -0.677271 -0.488097 -0.505577 0.246462 0.269103 0.312888 0.304306 0.275562 0.241134 0.216597 0.187833 0.241758 0.204637 0.235448 0.200694 0.219245 0.226650 0.218837 0.213615 0.221990 0.263944 0.194680 0.242550 0.232368 0.241685 0.272687 0.263142 0.237636 0.00000 -18.79767 -18.79587 -18.78938 -18.74485 -14.02698 -9.96022 -9.95999 -9.95129 -9.95050 -9.94021 -9.93848 -9.90515 -9.89803 -9.89202 -9.88165 -7.70356 -7.66565 -6.48035 -6.46253 -5.72718 -5.72245 -5.71245 -5.69204 -5.67833 -5.67810 -4.69713 -4.69633 -4.69598 -4.67910 -4.67868 -4.67795 -0.96957 -0.96002 -0.92805 -0.92692 -0.88384 -0.83986 -0.73652 -0.71649 -0.71171 -0.69422 -0.64897 -0.63697 -0.62377 -0.62198 -0.61788 -0.56986 -0.55472 -0.53865 -0.52886 -0.51544 -0.48855 -0.47027 -0.45231 -0.44783 -0.43229 -0.42521 -0.42248 -0.41446 -0.40591 -0.39762 -0.39590 -0.39296 -0.38821 -0.38432 -0.38159 -0.37569 -0.37357 -0.36357 -0.34980 -0.33995 -0.33203 -0.32684 -0.31777 -0.31581 -0.31116 -0.30827 -0.30351 -0.29635 -0.29309 -0.29066 -0.29026 -0.25891 -0.25643 -0.25580 -0.24998 -0.24923 -0.23472 -0.23264 -0.22179 -0.21435 -0.21074 -0.10488 -0.05039 -0.03215 -0.03120 -0.01390 0.00810 0.01952 0.03835 0.05203 0.06595 0.07079 0.07422 0.07706 0.08708 0.09196 0.09628 0.10420 0.10914 0.11401 0.11854 0.12131 0.12719 0.13551 0.13947 0.14599 0.15187 0.15219 0.15858 0.16177 0.16860 0.17000 0.17282 0.17693 0.18045 0.18462 0.19033 0.19255 0.19733 0.19752 0.20090 0.20786 0.21091 0.22002 0.22667 0.23303 0.24337 0.24408 0.26193 0.26381 0.27268 0.27581 0.28291 0.28399 0.29200 0.29815 0.30323 0.30618 0.31196 0.31603 0.32671 0.32843 0.34892 0.35171 0.36621 0.37534 0.37905 0.38496 0.39312 0.39982 0.40818 0.41587 0.42989 0.44250 0.46066 0.47306 0.48047 0.48511 0.48863 0.49762 0.51322 0.53635 0.55725 0.56223 0.58105 0.59051 0.59725 0.60776 0.62437 0.63123 0.66136 0.66526 0.67760 0.69346 0.71073 0.73778 0.74983 0.75221 0.78223 0.79621 0.80549 0.81170 0.82128 0.82901 0.83648 0.85936 0.86746 0.87600 0.88667 0.89653 0.90796 0.92881 0.93655 0.94953 0.96103 0.97638 0.98030 0.99650 1.00646 1.01486 1.02096 1.03147 1.04559 1.06056 1.06447 1.06936 1.08081 1.09066 1.09534 1.09720 1.10933 1.12137 1.12391 1.14867 1.18273 1.18880 1.19750 1.21589 1.24606 1.25050 1.25709 1.29248 1.34144 1.37063 1.39446 1.49448 1.55781 1.61360 1.62739 1.73441 4.60196 4.64424 4.65266 4.67963 4.73509 4.76839 5.11466 5.13156 5.13623 5.13873 5.19094 5.22377 6.21937 6.24884 7.28478 7.36858 22.46693 22.48040 22.48924 22.49518 22.51172 22.58751 22.59148 22.61672 22.64705 22.65460 31.44468 41.41938 41.44970 41.48487 41.50481 41.53702 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74114 1.22720 0.97945 1.00726 1.08877 0.88464 1.79518 1.80155 1.79594 0.21168 0.21084 0.21199 0.65344 0.73201 0.65404 0.54613 0.74263 0.65167 0.74114 1.22721 0.97900 1.00896 1.08370 0.92858 1.79338 1.80089 1.79856 0.21259 0.21153 0.21186 0.62258 0.71572 0.68682 0.62550 0.82833 0.75389 0.74224 1.22733 0.95392 1.02710 1.03497 0.22145 1.82811 1.82915 1.83169 0.16600 0.16553 0.16464 0.53627 0.55120 0.58725 0.29693 0.27105 0.13909 0.74240 1.22708 0.95675 1.02462 1.02291 0.60249 1.82913 1.82818 1.82867 0.16480 0.16582 0.16537 0.55606 0.53455 0.53979 0.39186 0.35788 0.48118 1.13244 0.85936 0.93843 0.95261 0.98033 1.25368 1.16122 0.30592 0.49204 0.46351 1.13246 0.85934 0.93801 0.96919 1.28218 1.00373 1.10523 0.50973 0.31697 0.38226 1.13269 0.85907 0.96224 1.01367 1.16463 1.14990 1.00633 0.49232 0.46643 0.38022 1.13252 0.85930 0.94698 0.94814 1.27416 0.97181 1.12896 0.48487 0.26422 0.44614 1.13249 0.85935 0.94186 0.95352 1.10691 1.18529 1.08591 0.40804 0.47582 0.32541 1.15914 0.83136 0.79872 0.80635 1.00714 1.12879 0.97496 0.31169 0.44555 0.30669 1.17436 0.81425 0.73430 0.60425 0.77820 0.87266 0.96913 0.02745 0.12153 0.17586 1.17441 0.81414 0.72319 0.78653 0.77662 0.90377 0.93807 0.08697 0.20172 0.24606 1.17448 0.81415 0.74999 0.61207 0.81666 0.88298 0.86194 0.09781 0.13157 0.11515 1.17447 0.81415 0.74884 0.61379 0.95452 0.84014 0.77111 0.16530 0.06552 0.08886 1.17428 0.81431 0.72751 0.60236 0.90591 0.88997 0.87227 0.14837 0.13627 0.09139 1.17429 0.81424 0.72594 0.61595 0.86687 0.87033 0.92168 0.07408 0.12651 0.18476 1.17425 0.81441 0.72368 0.68732 0.89041 0.90944 0.90386 0.17145 0.20675 0.19341 1.17424 0.81441 0.72456 0.68945 0.85897 0.92375 0.92566 0.11344 0.20616 0.22893 1.17439 0.81439 0.75082 0.67215 0.93556 0.79781 0.88876 0.16445 0.11229 0.16187 1.17439 0.81437 0.75084 0.68840 0.97472 0.89337 0.75360 0.21988 0.15631 0.09181 0.51231 0.24598 0.50924 0.21670 0.48507 0.15785 0.50487 0.18061 0.50907 0.22446 0.51273 0.27336 0.51458 0.26561 0.51256 0.28179 0.51639 0.26503 0.51194 0.27369 0.50952 0.23925 0.51094 0.29264 0.51129 0.27108 0.50999 0.26100 0.51000 0.27711 0.51033 0.28282 0.51158 0.27957 0.50660 0.23720 0.51010 0.28777 0.51169 0.24733 0.51161 0.24576 0.50894 0.25121 0.50197 0.18591 0.51069 0.26172 0.51212 0.25197 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 S S P P O O O O O N 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 0.064457 -0.230259 1.426105 0.580452 -0.539550 -0.499107 -0.627515 -0.457098 -0.474597 -0.770386 -0.271975 -0.651461 -0.256793 -0.236697 -0.362634 -0.374659 -0.674978 -0.659573 -0.472507 -0.517691 0.241709 0.274060 0.357087 0.314525 0.266474 0.213907 0.219809 0.205647 0.218578 0.214373 0.251225 0.196417 0.217630 0.229010 0.212891 0.206856 0.208848 0.256202 0.202136 0.240988 0.242627 0.239843 0.312121 0.227587 0.235913 0.00000 1.84857685e+00 1.52348104e+00 -8.85169617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6986 3.8723 -2.2499 6.4910 -158.9751 -150.4494 -148.1898 -11.0640 -6.5176 0.6074 -6.4370 2.0887 4.3483 -11.0640 -6.5176 0.6074 337.9379 158.3615 80.4230 73.8869 138.9886 59.1171 77.9358 36.5945 20.7447 1.4512 -9905.1687 -2618.8605 -1634.8119 -1063.9169 -395.8715 -790.2768 -16.4708 -500.0155 13.3775 -2141.3255 -1975.1919 -704.9734 -7.0185 -172.2051 -253.2305 0 -2304.1806498 6.876E-9 2.326E-5 -4.7857801,1.5529343,3.2328459,-8.2258298,-4.8456987,0.4516215 C01 [X(C10H25N1O5P2S2)] 1.8485769 1.523481 -0.8851696 @ -0.000053082 -0.000000703 0.000042395 -0.000012097 -0.000005594 -0.000004855 -0.000056730 -0.000098994 0.000047000 0.000047017 -0.000019896 -0.000043662 0.000050034 0.000047493 -0.000019379 0.000003562 0.000079252 0.000012168 -0.000004510 0.000016530 -0.000003489 0.000042490 0.000022619 0.000007010 -0.000040320 0.000013864 0.000020998 0.000026685 -0.000042240 -0.000069402 -0.000005230 0.000014688 0.000026520 0.000049371 0.000000021 -0.000006208 -0.000024394 -0.000052192 -0.000001773 -0.000022559 -0.000002416 0.000015148 -0.000010363 -0.000028272 0.000006915 -0.000000289 -0.000003206 0.000016136 0.000011406 0.000014513 -0.000012718 -0.000009436 0.000012563 0.000000195 -0.000026965 -0.000007047 0.000006977 0.000069000 -0.000051289 -0.000026191 0.000001511 0.000007886 -0.000013865 -0.000022746 -0.000000148 -0.000004581 0.000003750 0.000027940 0.000001787 -0.000015519 0.000008819 -0.000006961 -0.000003917 0.000011542 0.000001645 0.000018997 0.000020176 0.000010681 -0.000007640 0.000003993 -0.000008003 0.000006829 -0.000002071 -0.000004029 0.000000508 0.000002219 -0.000004105 0.000003594 -0.000000041 0.000004721 -0.000001828 0.000005283 -0.000016247 0.000000627 0.000002490 0.000003593 -0.000002874 0.000005818 0.000004650 0.000002786 -0.000004396 -0.000001351 -0.000000325 -0.000012667 0.000004256 -0.000002415 -0.000002427 0.000001799 0.000005495 -0.000002238 0.000007411 0.000008884 -0.000001996 -0.000003452 0.000001936 -0.000000160 0.000007606 -0.000004563 -0.000001692 0.000005871 0.000002848 0.000002227 -0.000004872 0.000001388 -0.000001047 0.000007588 0.000000594 0.000025727 -0.000004547 -0.000035938 -0.000006780 -0.000001349 0.000004431 0.000001848 -0.000002033 340.1882219999999 AuxInfo=1/0/N:17,18,19,20,15,16,11,13,14,12,10,7,8,9,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(13,14)(15,16)/CRV:12.1,17.4,18.4,19.1/rA:45SS1P4P4OOO1OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s4;s4;s3;s10;s1s11;s5;s6;s13;s14;s15;s16;s8;s9;s11;s11;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000210952 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C10H25NO5P2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.1882219999999 0 1 AuxInfo=1/0/N:17,18,19,20,15,16,11,13,14,12,10,7,8,9,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(13,14)(15,16)/CRV:12.1,17.4,18.4,19.1/rA:45SS1P4P4OOO1OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s4;s4;s3;s10;s1s11;s5;s6;s13;s14;s15;s16;s8;s9;s11;s11;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13189.inp" -scrdir="/scratch/" chk=000210952-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 000210952 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 32 32 31 31 16 16 16 16 16 14 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 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 1 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000521 0.000103 0.072406 0.025718 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.387552e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2407.9135301508 282 628 282 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.1882219999999 AuxInfo=1/0/N:17,18,19,20,15,16,11,13,14,12,10,7,8,9,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(13,14)(15,16)/CRV:12.1,17.4,18.4,19.1/rA:45SS1P4P4OOO1OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s4;s4;s3;s10;s1s11;s5;s6;s13;s14;s15;s16;s8;s9;s11;s11;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716611 0.000000 5.327121 7.190326 0.000000 2.279370 2.062052 5.458818 0.000000 6.712187 8.885136 1.736895 7.127638 0.000000 5.782911 7.313244 1.738973 5.495157 2.736178 0.000000 5.473356 6.613078 1.589890 5.215798 2.885838 2.699480 0.000000 3.041827 3.282343 5.804840 1.739000 7.395655 5.365202 5.923357 0.000000 3.204846 3.248338 4.072725 1.745747 5.803915 4.087065 3.645185 2.616230 0.000000 4.191441 6.833338 1.720440 4.993203 2.575634 2.853242 2.808803 5.353406 4.082740 0.000000 2.847794 5.644051 2.797437 3.912353 3.960318 3.818035 3.260687 4.568340 3.358242 1.475089 0.000000 1.909275 5.084661 3.775226 3.173524 5.018665 4.197805 4.367795 3.421172 3.164312 2.498476 1.541464 0.000000 8.047931 9.890772 2.777867 8.204261 1.492412 3.263992 3.515722 8.422017 6.721462 4.008967 5.354417 6.381525 0.000000 6.029775 7.941898 2.807464 5.980834 3.333714 1.488570 4.082082 5.468773 4.880982 3.272061 4.294781 4.297629 3.916632 0.000000 8.612536 10.126168 3.444580 8.651531 2.510037 4.232032 3.513779 9.120166 7.082250 4.778712 5.918419 7.140858 1.535152 5.198027 0.000000 6.533714 7.938228 4.058526 6.071741 4.770825 2.419379 5.035392 5.219553 5.070265 4.585875 5.351539 5.036914 5.138769 1.532576 6.335041 0.000000 10.072079 11.379949 4.832155 9.954715 3.872981 5.281377 4.828900 10.349724 8.316915 6.254716 7.422931 8.588425 2.539585 6.163063 1.545272 7.116285 0.000000 5.662449 6.637374 4.433790 4.863980 5.582795 2.971996 5.105534 3.844047 4.063187 4.767443 5.111341 4.512938 6.140559 2.562119 7.163997 1.542272 8.062490 0.000000 4.491554 3.704435 6.523893 2.751711 8.132959 5.778832 6.530618 1.483794 3.239079 6.396009 5.787863 4.765730 8.970739 5.897955 9.643699 5.288053 10.730136 3.761332 0.000000 4.157446 3.542416 4.269020 2.800361 5.947610 4.590523 3.289377 4.005456 1.486923 4.592225 3.920349 4.220698 6.711482 5.700246 6.743039 6.008281 7.916683 5.172003 4.435933 0.000000 3.078160 6.106555 3.567941 4.568108 4.422873 4.797535 3.955046 5.371138 4.241466 2.121342 1.106027 2.189000 5.860848 5.231429 6.323006 6.372875 7.863193 6.184637 6.679924 4.646138 0.000000 2.948933 5.014009 2.776955 3.468431 4.192178 3.835293 2.671570 4.430658 2.664701 2.101398 1.103061 2.172167 5.435592 4.634034 5.768803 5.566260 7.241550 5.185851 5.530435 2.923385 1.776233 0.000000 4.778056 7.716725 2.365413 5.852516 2.521987 3.418955 3.625052 6.108541 5.064230 1.021327 2.167369 3.032715 4.003114 3.525599 4.905971 4.951653 6.358895 5.339465 7.194480 5.606656 2.428679 2.990012 0.000000 2.477841 4.985372 3.597825 2.935031 4.968965 3.567204 4.233814 2.767007 2.715038 2.724808 2.195070 1.100779 6.197804 3.588230 7.041706 4.094689 8.399607 3.435549 3.951713 3.980558 3.108317 2.573330 3.368220 0.000000 2.435976 5.925918 4.377643 4.056606 5.340657 4.754339 5.215268 4.039063 4.229494 2.882816 2.216984 1.103609 6.753201 4.545092 7.647880 5.325095 9.095517 4.945167 5.403877 5.324135 2.524152 3.107042 3.058221 1.796357 0.000000 8.145779 9.752830 2.900224 8.054944 2.134692 2.767645 3.624641 8.110644 6.519257 4.320072 5.638577 6.476828 1.108978 3.394743 2.194168 4.389742 2.804475 5.461934 8.496767 6.584377 6.313201 5.667131 4.449980 6.105379 6.895763 0.000000 8.735611 10.823253 3.638218 9.068898 2.052735 4.053267 4.547410 9.204915 7.661936 4.581593 6.000800 6.986907 1.103874 4.380183 2.194531 5.629759 2.820644 6.784918 9.795793 7.736941 6.410159 6.233048 4.336831 6.850464 7.208325 1.802131 0.000000 5.257046 7.577224 2.921360 5.542035 3.528275 2.131808 4.295125 5.016001 4.694176 2.751987 3.645563 3.456705 4.451769 1.109265 5.730728 2.192912 6.855967 2.792400 5.678235 5.671781 4.521974 4.193997 2.907995 2.843084 3.538156 4.162449 4.849184 0.000000 6.945818 9.008806 3.183422 7.043993 3.102372 2.124261 4.567940 6.560741 5.909312 3.727172 4.965221 5.128682 3.445045 1.107655 4.880719 2.197225 5.709803 3.529070 6.992890 6.624788 5.786240 5.378575 3.729691 4.545453 5.252004 2.923463 3.671467 1.806683 0.000000 8.687246 10.401999 3.809181 8.957752 2.717316 4.919765 3.872773 9.549719 7.481239 4.840657 5.917141 7.261597 2.162090 5.833216 1.105995 7.100619 2.189021 7.891152 10.206613 7.100943 6.129008 5.821064 4.843318 7.328153 7.709003 3.095560 2.517388 6.199263 5.512019 0.000000 8.073207 9.271045 3.099116 7.917861 2.765156 3.934413 2.715970 8.493927 6.297639 4.572251 5.525031 6.753358 2.168193 5.140331 1.105850 6.176585 2.190714 6.796674 8.967728 5.814404 5.997484 5.186901 4.921688 6.624507 7.397829 2.536207 3.097648 5.676215 5.052542 1.778337 0.000000 7.089104 8.693570 4.916673 6.794171 5.413730 3.376614 6.036241 5.755149 5.977549 5.235838 6.027547 5.566791 5.775928 2.148847 7.092394 1.109181 7.819487 2.192371 5.819833 7.016718 6.988499 6.386604 5.434734 4.657048 5.655833 5.049375 6.092069 2.554348 2.471125 7.825929 7.057120 0.000000 7.378792 8.458983 4.346944 6.707011 4.952089 2.614924 5.143172 5.943944 5.525508 5.220296 6.065150 5.920756 5.004254 2.154635 6.099704 1.106406 6.673457 2.186090 5.825955 6.265220 7.100734 6.144678 5.623422 4.983609 6.304749 4.086463 5.526711 3.090423 2.521815 6.985462 5.931657 1.780318 0.000000 10.592697 11.699789 5.514477 10.417853 4.692424 6.099782 5.232595 10.952263 8.763105 6.930846 7.981198 9.228593 3.501297 7.105076 2.192562 8.038847 1.104204 8.881961 11.322002 8.186535 8.360117 7.691137 7.090194 9.089855 9.798525 3.816999 3.829419 7.775045 6.731248 2.532125 2.530691 8.800163 7.576972 0.000000 10.207835 11.304115 4.955568 9.883304 4.214056 5.047668 4.944109 10.155776 8.201108 6.516302 7.685731 8.720845 2.812467 5.910615 2.203749 6.658194 1.106326 7.618834 10.391513 7.844186 8.258961 7.465657 6.709041 8.394149 9.267073 2.622729 3.198838 6.739651 5.476626 3.115557 2.556560 7.364221 6.071935 1.783481 0.000000 10.705153 12.255614 5.433643 10.741337 4.186396 5.856437 5.668477 11.061710 9.148763 6.711414 7.976330 9.125161 2.812501 6.529904 2.206692 7.532316 1.106548 8.618609 11.486491 8.846954 8.357635 7.923954 6.654628 8.966123 9.521815 3.174701 2.642932 7.192389 5.910391 2.556187 3.118808 8.112600 7.114771 1.784910 1.789196 0.000000 6.431121 6.971093 5.462785 5.384528 6.592108 3.928806 6.017311 4.180949 4.706190 5.866982 6.153558 5.469541 7.025003 3.517530 8.017181 2.192838 8.797514 1.105223 3.710684 5.784594 7.228980 6.167673 6.443277 4.372407 5.890786 6.249344 7.662581 3.828377 4.369239 8.810400 7.626496 2.563246 2.504072 9.603729 8.249029 9.364251 0.000000 5.252420 5.907097 3.913338 4.210298 5.283390 2.608236 4.290848 3.511932 3.154127 4.417795 4.642378 4.228669 5.845736 2.788802 6.678296 2.186174 7.620456 1.103610 3.443120 4.136912 5.745508 4.504042 5.155476 3.184770 4.884916 5.210390 6.631825 3.072953 3.826833 7.400399 6.167308 3.106684 2.565557 8.346101 7.200190 8.290091 1.794306 0.000000 4.955610 6.295054 4.658487 4.428342 5.831096 3.464085 5.437421 3.232870 3.981641 4.580919 4.740579 3.862707 6.609175 2.869621 7.686827 2.201990 8.715898 1.106802 3.425585 5.288877 5.753104 4.965912 5.091428 2.794150 4.154544 6.068585 7.198501 2.653627 3.863600 8.301262 7.346745 2.533704 3.112708 9.545826 8.377896 9.234819 1.787585 1.785676 0.000000 5.047649 4.670605 7.024539 3.648942 8.532048 6.109249 7.234141 2.056584 4.160548 6.834654 6.338192 5.171691 9.358730 5.966869 10.167542 5.183442 11.222761 3.670927 1.099940 5.441278 7.234516 6.239857 7.536991 4.298763 5.626827 8.831660 10.107002 5.718277 7.020259 10.760321 9.574543 5.517868 5.777508 11.889346 10.845262 11.914090 3.435396 3.677579 3.216804 0.000000 4.924477 4.078593 5.982685 3.052982 7.593656 5.116557 5.898280 2.137268 2.914459 6.137220 5.705734 4.912394 8.293026 5.383648 8.910196 4.709436 9.909901 3.209997 1.103880 3.966117 6.686361 5.345379 6.988094 4.002980 5.660431 7.746928 9.160377 5.358781 6.465188 9.547609 8.205296 5.373395 5.084757 10.483378 9.508245 10.697327 3.124419 2.703536 3.200442 1.810006 0.000000 4.881513 3.223901 7.368118 2.952809 9.028504 6.729071 7.200903 2.137865 3.710343 7.236676 6.488649 5.502951 9.864932 6.953279 10.435544 6.356383 11.519748 4.827491 1.105466 4.689458 7.307634 6.126047 8.070957 4.814132 6.174828 9.410883 10.732015 6.737268 8.053213 10.978350 9.690517 6.907762 6.835721 12.044404 11.184563 12.325912 4.707152 4.430850 4.531016 1.809573 1.815390 0.000000 4.724138 4.631742 3.451956 3.659627 5.066959 3.856953 2.297176 4.650893 2.053882 4.110193 3.767820 4.355122 5.711441 5.130225 5.677509 5.569584 6.821418 4.988034 5.061506 1.101500 4.543638 2.781509 5.115948 4.084051 5.432249 5.587959 6.763313 5.242792 5.954248 6.080997 4.731446 6.627996 5.717562 7.092871 6.750473 7.763217 5.679047 3.935942 5.258434 5.980275 4.440039 5.471998 0.000000 3.918063 3.389767 4.673831 2.950627 6.269732 5.316055 3.644846 4.468650 2.152167 4.742890 3.839658 4.274964 7.140110 6.411299 7.070125 6.877369 8.321032 6.077672 5.109158 1.105450 4.326588 2.785722 5.709217 4.313172 5.351433 7.170583 8.135423 6.256741 7.298316 7.266605 6.151152 7.854902 7.207399 8.517457 8.380507 9.236148 6.750965 5.091910 6.068608 6.129902 4.818740 5.258017 1.807967 0.000000 4.936198 3.414133 5.177898 3.182932 6.847355 5.280848 4.124204 4.276142 2.127385 5.638151 5.000736 5.169678 7.475841 6.389519 7.440259 6.481781 8.487265 5.525409 4.369389 1.103071 5.735218 4.022614 6.657885 4.820422 6.264370 7.244772 8.532654 6.459361 7.335000 7.876952 6.455118 7.499426 6.628401 8.700342 8.314391 9.468280 5.953513 4.462507 5.736297 5.424509 3.820516 4.428312 1.830018 1.804160 0.000000 C10H25NO5P2S2 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 0 340.1882219999999 AuxInfo=1/0/N:17,18,19,20,15,16,11,13,14,12,10,7,8,9,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(13,14)(15,16)/CRV:12.1,17.4,18.4,19.1/rA:45SS1P4P4OOO1OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s4;s4;s3;s10;s1s11;s5;s6;s13;s14;s15;s16;s8;s9;s11;s11;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3782377 0.1167822 0.1095210 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 82301 LenC2= 14452 LenP2D= 41400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.77D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 259 260 260 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2303.43843295970 -2302.69811046124 0.740322498455 -2303.58245783336 -0.884347372114 -2300.62398270738 2.958475125982 -2303.99632806677 -3.372345359396 -2304.09752848118 -0.101200414409 -2304.17126499465 -0.073736513465 -2304.17757320887 -0.006308214228 -2304.18052067160 -0.002947462726 -2304.18061691159 -0.000096239989 -2304.18063700649 -0.000020094897 -2304.18042365743 0.000213349053 -2304.18041950780 0.000004149629 -2304.18042564846 -0.000006140654 -2304.18042571152 -0.000000063064 -2304.18042594092 -0.000000229395 -2304.18042595719 -0.000000016267 -2304.18042595848 -0.000000001296 -2304.18042595860 -0.000000000116 -2304.18042595859 0.000000000009 -2304.18042595854 0.000000000045 -2304.18042596 21 2.295816866554e+03 -1.026076053150e+04 3.252849708838e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652448 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= 720000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 3.70D+02 7.41D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.94D+02 2.39D+00. 135 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 7.89D-01 1.30D-01. 135 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 2.73D-04 2.09D-03. 80 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 4.45D-08 2.39D-05. 10 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 3.48D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 7.24D-16 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 633 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.842 -11.042 198.850 -18.893 3.306 201.576 430.781 -56.023 345.881 -75.294 25.636 432.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6199.800S 2017-11-20T11:39:49.000+01:00 -88.10347 -88.06511 -76.51128 -76.49193 -18.79831 -18.79767 -18.79585 -18.78937 -18.74479 -14.02699 -9.96022 -9.96000 -9.95130 -9.95050 -9.94022 -9.93851 -9.90516 -9.89802 -9.89201 -9.88166 -7.70356 -7.66563 -6.48034 -6.46252 -5.72718 -5.72245 -5.71245 -5.69202 -5.67831 -5.67807 -4.69712 -4.69632 -4.69597 -4.67909 -4.67867 -4.67794 -0.96957 -0.96002 -0.92805 -0.92693 -0.88381 -0.83987 -0.73652 -0.71649 -0.71171 -0.69422 -0.64897 -0.63697 -0.62378 -0.62199 -0.61788 -0.56986 -0.55472 -0.53864 -0.52886 -0.51544 -0.48855 -0.47028 -0.45232 -0.44783 -0.43229 -0.42521 -0.42248 -0.41445 -0.40591 -0.39761 -0.39591 -0.39297 -0.38821 -0.38433 -0.38161 -0.37569 -0.37358 -0.36356 -0.34980 -0.33994 -0.33203 -0.32685 -0.31778 -0.31580 -0.31116 -0.30828 -0.30351 -0.29634 -0.29309 -0.29067 -0.29026 -0.25890 -0.25643 -0.25578 -0.24997 -0.24921 -0.23469 -0.23264 -0.22179 -0.21430 -0.21074 -0.10488 -0.05037 -0.03216 -0.03119 -0.01390 0.00817 0.01952 0.03837 0.05208 0.06594 0.07080 0.07421 0.07706 0.08708 0.09196 0.09628 0.10421 0.10915 0.11400 0.11854 0.12130 0.12719 0.13551 0.13946 0.14599 0.15187 0.15220 0.15859 0.16179 0.16859 0.17000 0.17283 0.17695 0.18046 0.18463 0.19033 0.19256 0.19733 0.19752 0.20090 0.20787 0.21091 0.22002 0.22669 0.23306 0.24338 0.24409 0.26193 0.26381 0.27269 0.27582 0.28291 0.28399 0.29200 0.29814 0.30324 0.30618 0.31197 0.31604 0.32671 0.32845 0.34894 0.35172 0.36621 0.37531 0.37904 0.38497 0.39312 0.39985 0.40819 0.41587 0.42989 0.44246 0.46068 0.47316 0.48054 0.48525 0.48869 0.49762 0.51326 0.53648 0.55735 0.56225 0.58109 0.59059 0.59733 0.60781 0.62445 0.63125 0.66138 0.66528 0.67757 0.69351 0.71073 0.73779 0.74984 0.75221 0.78225 0.79621 0.80552 0.81173 0.82127 0.82903 0.83650 0.85937 0.86746 0.87600 0.88666 0.89654 0.90799 0.92883 0.93654 0.94954 0.96109 0.97641 0.98034 0.99651 1.00647 1.01489 1.02097 1.03147 1.04560 1.06055 1.06447 1.06935 1.08082 1.09066 1.09534 1.09720 1.10933 1.12137 1.12390 1.14868 1.18274 1.18881 1.19753 1.21589 1.24606 1.25051 1.25711 1.29249 1.34145 1.37064 1.39445 1.49448 1.55784 1.61369 1.62738 1.73448 4.60197 4.64426 4.65267 4.67965 4.73507 4.76842 5.11467 5.13156 5.13626 5.13871 5.19094 5.22376 6.21940 6.24887 7.28482 7.36858 22.46694 22.48039 22.48923 22.49518 22.51171 22.58752 22.59147 22.61672 22.64707 22.65459 31.44467 41.41939 41.44972 41.48488 41.50486 41.53704 166.57604 166.61126 191.47353 191.59816 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 S S P P O O O O O N 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 0.064466 -0.230495 1.427648 0.580893 -0.539691 -0.499461 -0.627948 -0.457141 -0.474795 -0.770871 -0.271764 -0.651479 -0.256969 -0.236591 -0.362623 -0.374866 -0.674888 -0.659588 -0.472393 -0.517659 0.241739 0.273931 0.357103 0.314482 0.266456 0.213929 0.219818 0.205599 0.218564 0.214368 0.251248 0.196454 0.217682 0.228976 0.212865 0.206823 0.208861 0.256214 0.202155 0.240958 0.242565 0.239804 0.312121 0.227598 0.235903 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 S S P P O O O O O N C C C C C C C C C C 0.064466 -0.230495 1.427648 0.580893 -0.539691 -0.499461 -0.627948 -0.457141 -0.474795 -0.413768 0.243906 -0.070542 0.176778 0.187573 0.102993 0.039270 -0.026224 0.007642 0.250934 0.257963 0.00000 -1.97964136e+00 1.42424829e+00 7.58110563e-01 2.69841895e+02 -1.10419789e+01 1.98850028e+02 -1.88934812e+01 3.30582855e+00 2.01576312e+02 -12.4133 -7.3915 -3.7715 -0.0012 0.0010 0.0020 15.6217 20.4226 23.6096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8171 19.8866 22.6447 30.2487 35.8258 40.4716 46.3338 53.3401 68.8426 78.1047 83.5642 89.3257 114.0655 120.3154 125.7465 127.5757 129.5091 136.7742 145.3088 163.5601 191.0170 201.3988 202.4348 207.3258 216.0840 222.4984 235.3470 247.6820 269.4452 281.5282 301.8940 312.6239 328.3197 369.5848 375.7364 381.4390 399.5174 420.7986 458.5234 474.3499 498.1306 538.7811 618.4703 632.1131 663.9913 671.9155 682.6817 728.6687 763.3830 777.8807 809.1785 872.7137 879.5158 889.4937 903.1177 932.3921 942.0253 955.6235 958.9840 1000.9409 1032.2425 1042.0049 1049.7703 1062.8352 1101.0814 1106.2423 1107.3979 1116.4427 1121.0642 1126.8011 1137.0961 1143.2936 1151.7456 1165.6358 1222.1128 1231.3016 1236.9193 1268.0873 1286.3333 1288.0851 1309.1899 1345.7913 1348.1117 1354.5379 1364.7053 1388.2027 1392.5894 1393.4683 1419.2242 1433.5452 1437.4560 1452.8709 1454.4719 1459.1067 1464.1440 1465.1134 1467.3999 1468.2148 1474.3481 1477.6467 1480.5034 1484.7655 1491.0942 1491.5298 2965.5918 2977.0684 2978.3379 2979.5909 2983.4178 2984.1794 2986.1029 3003.9012 3010.3448 3029.7067 3034.7613 3045.2351 3046.6752 3066.4844 3073.0274 3081.5189 3083.8767 3087.0907 3088.0186 3088.1584 3094.4946 3117.5790 3121.0677 3130.2207 3569.4648 4.0602 4.0092 4.3726 4.4008 3.7687 3.9686 2.8854 3.1200 2.5967 3.0611 2.5477 4.0634 2.6490 2.4165 2.1512 1.6508 1.9228 3.8347 2.7362 3.8186 2.4940 3.6223 3.9963 3.3553 1.6532 1.6870 3.4912 2.6373 7.8584 1.9552 5.3145 6.4395 5.7226 5.2547 1.9988 4.1770 2.7320 8.6655 3.1266 4.3001 4.0690 16.5102 4.6195 10.6099 5.3074 9.3496 5.6575 1.5101 1.0804 1.4919 2.8516 2.6328 1.7089 1.3021 1.6683 2.1728 10.0361 9.1617 6.4815 1.6698 5.0722 3.3347 3.9283 1.8424 2.0872 2.5590 1.4844 1.2437 2.2225 1.2965 1.6603 1.2871 1.5519 1.2582 1.2134 1.1944 1.2335 1.1982 1.1401 1.1300 1.2417 1.2967 1.2858 1.3800 1.3412 1.2479 1.2125 1.2036 1.1219 1.1061 1.0796 1.0780 1.0517 1.0626 1.0785 1.0666 1.0535 1.0521 1.0581 1.0423 1.0428 1.0649 1.0922 1.0550 1.0555 1.0371 1.0381 1.0284 1.0617 1.0299 1.0613 1.0601 1.0637 1.1050 1.0602 1.1008 1.1002 1.1014 1.0995 1.0993 1.0986 1.1050 1.1045 1.1044 1.1001 1.1072 1.1068 1.1032 1.0765 0.0005 0.0009 0.0013 0.0024 0.0028 0.0038 0.0036 0.0052 0.0073 0.0110 0.0105 0.0191 0.0203 0.0206 0.0200 0.0158 0.0190 0.0423 0.0340 0.0602 0.0536 0.0866 0.0965 0.0850 0.0455 0.0492 0.1139 0.0953 0.3361 0.0913 0.2854 0.3708 0.3634 0.4229 0.1663 0.3581 0.2569 0.9040 0.3873 0.5701 0.5949 2.8238 1.0411 2.4978 1.3787 2.4870 1.5535 0.4724 0.3710 0.5319 1.1001 1.1814 0.7788 0.6070 0.8017 1.1129 5.2473 4.9295 3.5119 0.9857 3.1842 2.1333 2.5506 1.2262 1.4909 1.8451 1.0725 0.9133 1.6457 0.9698 1.2648 0.9913 1.2129 1.0072 1.0677 1.0669 1.1119 1.1352 1.1115 1.1046 1.2540 1.3838 1.3768 1.4918 1.4717 1.4169 1.3854 1.3769 1.3314 1.3393 1.3144 1.3406 1.3108 1.3329 1.3622 1.3489 1.3365 1.3362 1.3551 1.3409 1.3466 1.3832 1.4308 1.3829 5.4694 5.4156 5.4253 5.3795 5.5678 5.4037 5.5754 5.6362 5.6796 5.9762 5.7527 6.0144 6.0170 6.1019 6.1176 6.1501 6.1558 6.2047 6.2054 6.2054 6.2069 6.3405 6.3520 6.3688 8.0808 0.2158 1.0195 1.0380 0.0665 1.2914 0.4136 1.6251 0.1414 0.9786 1.5720 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