Gaussian 09 GINC-KIMIK2022 CBGUSER 000043247 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.1641999999998 0 1 AuxInfo=1/0/N:20,21,19,17,16,18,11,12,13,7,15,9,10,8,14,6,5,2,3,1,4/E:(1,2)(7,8)(12,13)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38OOOOO1NC3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s7s10;s6;s5s6s7;s4s13;s15;s16;s4s17;s1;s2;s3;s11;s12;s13;s13;s6;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13801.inp" -scrdir="/scratch/" chk=000043247.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000043247 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 16 16 16 16 16 14 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 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 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 13 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 8 19 9 20 10 21 15 18 14 13 14 26 11 12 14 9 10 11 12 22 23 15 24 25 16 17 27 18 28 29 30 31 32 33 34 35 36 37 38 1.3634 1.4258 1.3625 1.4262 1.3624 1.4261 1.343 1.359 1.2437 1.4453 1.3997 1.0145 1.3948 1.3949 1.4546 1.3949 1.3949 1.3949 1.3949 1.0865 1.0876 1.5055 1.0952 1.095 1.351 1.4152 1.0803 1.3755 1.0804 1.0802 1.0945 1.0946 1.0935 1.0946 1.0947 1.0934 1.0947 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 15 13 13 14 11 11 12 1 1 9 2 2 8 3 3 8 7 7 9 7 7 10 6 6 6 15 15 24 5 5 6 4 4 13 15 15 17 16 16 18 4 4 17 1 1 1 30 30 31 2 2 2 33 33 34 3 3 3 36 36 37 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 18 14 26 26 12 14 14 9 10 10 8 11 11 8 12 12 9 22 22 10 23 23 15 24 25 24 25 25 6 7 7 13 16 16 17 27 27 18 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.9816 117.0202 117.0224 105.2371 123.5528 116.1941 120.0639 120.0079 119.9928 119.9993 119.9935 120.0136 119.9928 120.5431 119.4467 120.0102 120.5562 119.447 119.9967 119.9917 122.0088 117.9704 120.0007 120.7512 119.2478 111.8697 109.3658 107.5075 110.1733 109.563 108.2596 122.5075 120.4899 116.9934 114.9153 113.0726 132.0121 105.0103 127.4732 127.5164 106.1154 127.6103 126.2743 110.5646 115.6385 133.7969 110.624 110.6188 108.2361 110.0595 108.6204 108.6151 110.6288 110.4935 108.2643 110.0871 108.6488 108.6549 110.4959 110.6305 108.2563 110.0915 108.6573 108.6456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 8 8 8 20 20 9 9 9 21 21 10 10 10 18 18 15 15 14 14 14 26 26 26 13 13 26 26 12 12 14 14 11 11 14 14 11 11 12 12 1 1 10 10 1 1 9 9 2 2 8 8 3 3 8 8 6 6 24 24 25 25 4 4 13 13 15 15 27 27 16 16 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 8 8 19 19 19 9 9 20 20 20 10 10 21 21 21 15 15 18 18 13 13 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 10 30 31 32 8 11 33 34 35 8 12 36 37 38 13 16 17 29 15 24 25 15 24 25 5 7 5 7 9 22 9 22 10 23 10 23 5 6 5 6 2 11 2 11 3 12 3 12 7 22 7 22 7 23 7 23 4 16 4 16 4 16 17 27 17 27 18 28 18 28 4 29 4 29 -90.0006 89.946 61.0927 -61.1271 179.9876 -90.0026 89.9938 60.625 -61.5477 179.5745 90.0063 -90.0832 61.5685 -60.6125 -179.5542 -179.9991 0.0007 0.0086 179.9839 91.4625 -30.8793 -148.2095 -83.5288 154.1294 36.7992 0.0078 -178.89 174.8143 -4.0835 0.0135 178.0107 -179.9779 -1.9807 -0.009 179.7958 179.9824 -0.2128 154.0685 -27.0102 -25.9229 152.9984 -0.0446 179.959 -179.9912 0.0124 -0.0445 -179.9545 179.9022 -0.0079 179.9884 1.9112 -0.0152 -178.0923 -179.9048 0.2874 0.0062 -179.8015 58.6409 -121.3589 -179.4798 0.5205 -60.48 119.5203 -0.0092 -179.9637 179.9906 0.036 0.0138 -179.9812 179.9683 -0.0267 -0.0142 -179.9832 179.9809 0.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10870 LenP2D= 34224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.82D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00304 0.00386 0.00581 0.01108 0.01239 0.01341 0.01376 0.01455 0.01705 0.01740 0.01926 0.02003 0.02099 0.02156 0.02163 0.02166 0.02203 0.02288 0.02358 0.02371 0.02452 0.02807 0.03215 0.03401 0.04999 0.05145 0.05453 0.06633 0.10169 0.10181 0.10209 0.10387 0.10771 0.10800 0.10825 0.13200 0.13492 0.14855 0.15759 0.15917 0.15950 0.15980 0.15995 0.16001 0.16009 0.16031 0.16046 0.16069 0.16104 0.16186 0.16504 0.20469 0.21650 0.22094 0.22366 0.22565 0.23450 0.24065 0.24159 0.24792 0.24985 0.25011 0.25047 0.25219 0.25690 0.27446 0.30072 0.32047 0.34014 0.34147 0.34201 0.34237 0.34280 0.34295 0.34365 0.34385 0.34417 0.34460 0.34683 0.35088 0.35242 0.35728 0.35939 0.35958 0.36011 0.36384 0.37502 0.38849 0.41177 0.41918 0.42233 0.43359 0.44384 0.44766 0.45277 0.45856 0.46266 0.46412 0.47137 0.49351 0.49672 0.50483 0.51919 0.53769 0.55084 0.56238 0.85516 RFO step: Lambda=-4.28142148D-08. 1 2 3 0.00177426 0.00000178 0.00000000 0.00000152 0.00000033 0.00000033 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 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 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 2.67095 2.80985 2.65621 2.79770 2.67117 2.79999 2.68188 2.66039 2.40566 2.79104 2.62371 1.92786 2.67674 2.67462 2.84977 2.69136 2.69495 2.67019 2.65632 2.06924 2.06612 2.83288 2.08353 2.09050 2.61663 2.74051 2.05639 2.61427 2.05641 2.05284 2.08843 2.08646 2.07975 2.08214 2.09226 2.07968 2.09070 2.08781 2.07965 1.98760 2.04846 2.00729 1.86171 2.11617 2.05761 2.10071 2.08496 2.15600 2.04222 2.08745 2.11894 2.07679 2.15287 2.03470 2.09155 2.10946 2.06513 2.10637 2.10731 2.14411 2.03033 2.09787 2.08770 2.09760 1.98175 1.85233 1.90577 1.90624 1.91907 1.89602 2.12231 2.12291 2.03796 2.02764 1.90442 2.35089 1.87529 2.19067 2.21719 1.86584 2.21425 2.20309 1.91751 2.01973 2.34592 1.91659 1.92690 1.83912 1.92510 1.92310 1.93140 1.93552 1.92011 1.83060 1.92308 1.93574 1.91693 1.91956 1.93826 1.83776 1.92040 1.91713 1.92926 -1.97178 1.16507 1.10090 -1.02550 -3.11148 -0.94095 2.29771 1.04451 -1.08743 3.13518 1.13501 -2.07782 1.10399 -1.02602 -3.11467 -3.12171 0.00018 -0.00212 -3.13626 1.89258 -0.20162 -2.24239 -1.10818 3.08081 1.04004 0.00912 -3.13058 3.00643 -0.13327 0.02239 3.10429 -3.12006 -0.03816 -0.00887 3.13845 3.13353 -0.00234 2.88971 -0.25378 -0.25272 2.88697 0.04790 3.08941 -3.08905 -0.04755 -0.00681 -3.07549 3.13006 0.06139 3.05436 -0.03128 0.00623 -3.07941 -3.10381 0.03203 -0.03332 3.10252 1.34500 -1.77041 -2.87485 0.29293 -0.79590 2.37187 0.00171 -3.13221 3.11843 -0.01549 -0.00298 3.13699 3.13079 -0.01242 0.00315 3.13534 -3.13684 -0.00465 -0.00005 -0.00001 -0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00006 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00024 0.00004 0.00000 0.00017 0.00010 0.00021 -0.00015 -0.00019 0.00000 -0.00006 0.00011 0.00002 0.00003 -0.00002 -0.00014 0.00009 0.00006 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-0.00037 0.00012 0.00003 0.00016 0.00007 -0.00118 -0.00111 -0.00122 -0.00116 0.00023 0.00023 0.00012 0.00012 -0.00013 -0.00015 -0.00002 -0.00004 -0.00011 0.00016 -0.00008 0.00019 -0.00011 -0.00001 -0.00008 0.00001 0.00005 0.00022 0.00010 0.00028 0.00010 0.00028 -0.00002 0.00006 -0.00018 -0.00011 0.00011 -0.00004 0.00003 -0.00012 -0.00017 0.00001 -0.00001 0.00016 0.00000 -0.00005 0.00002 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00007 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00004 -0.00005 -0.00004 0.00002 0.00002 -0.00005 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00007 -0.00005 -0.00003 -0.00002 0.00006 0.00002 0.00001 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-0.00013 -0.00054 -0.00009 -0.00050 0.00025 0.00010 0.00021 0.00006 -0.00160 -0.00144 -0.00156 -0.00140 0.00042 0.00036 0.00033 0.00026 -0.00019 -0.00024 -0.00010 -0.00015 -0.00022 0.00017 -0.00013 0.00026 -0.00017 -0.00002 -0.00011 0.00004 -0.00003 0.00017 -0.00002 0.00018 -0.00003 0.00017 -0.00010 -0.00011 -0.00029 -0.00030 0.00009 -0.00001 0.00010 0.00000 -0.00004 0.00000 0.00006 0.00011 2.67071 2.80984 2.65623 2.79784 2.67126 2.80018 2.68176 2.66019 2.40567 2.79100 2.62381 1.92788 2.67679 2.67460 2.84969 2.69146 2.69500 2.67013 2.65635 2.06925 2.06613 2.83293 2.08353 2.09051 2.61671 2.74052 2.05639 2.61433 2.05641 2.05284 2.08843 2.08649 2.07975 2.08217 2.09227 2.07966 2.09069 2.08779 2.07964 1.98779 2.04814 2.00735 1.86180 2.11612 2.05764 2.10057 2.08494 2.15597 2.04227 2.08736 2.11910 2.07671 2.15253 2.03499 2.09160 2.10952 2.06505 2.10639 2.10732 2.14398 2.03043 2.09789 2.08782 2.09746 1.98166 1.85235 1.90585 1.90629 1.91901 1.89601 2.12228 2.12300 2.03790 2.02754 1.90440 2.35101 1.87525 2.19074 2.21717 1.86582 2.21426 2.20311 1.91750 2.01993 2.34572 1.91651 1.92694 1.83909 1.92512 1.92311 1.93143 1.93546 1.92003 1.83059 1.92320 1.93570 1.91699 1.91948 1.93825 1.83766 1.92042 1.91719 1.92937 -1.97242 1.16452 1.10154 -1.02485 -3.11087 -0.94257 2.29616 1.04314 -1.08885 3.13373 1.13500 -2.07777 1.10455 -1.02541 -3.11413 -3.12149 0.00026 -0.00214 -3.13631 1.89256 -0.20167 -2.24248 -1.10695 3.08201 1.04119 0.00953 -3.13032 3.00558 -0.13427 0.02226 3.10375 -3.12015 -0.03866 -0.00861 3.13855 3.13374 -0.00227 2.88811 -0.25522 -0.25429 2.88557 0.04832 3.08976 -3.08873 -0.04729 -0.00700 -3.07572 3.12996 0.06124 3.05414 -0.03111 0.00611 -3.07914 -3.10398 0.03201 -0.03343 3.10255 1.34497 -1.77024 -2.87487 0.29311 -0.79594 2.37204 0.00161 -3.13232 3.11814 -0.01579 -0.00289 3.13698 3.13089 -0.01242 0.00311 3.13534 -3.13678 -0.00455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.006192 0.001775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.323314e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 13 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 8 19 9 20 10 21 15 18 14 13 14 26 11 12 14 9 10 11 12 22 23 15 24 25 16 17 27 18 28 29 30 31 32 33 34 35 36 37 38 1.4134 1.4869 1.4056 1.4805 1.4135 1.4817 1.4192 1.4078 1.273 1.477 1.3884 1.0202 1.4165 1.4154 1.508 1.4242 1.4261 1.413 1.4057 1.095 1.0933 1.4991 1.1026 1.1062 1.3847 1.4502 1.0882 1.3834 1.0882 1.0863 1.1052 1.1041 1.1006 1.1018 1.1072 1.1005 1.1063 1.1048 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 9 10 15 13 13 14 11 11 12 1 1 9 2 2 8 3 3 8 7 7 9 7 7 10 6 6 6 15 15 24 5 5 6 4 4 13 15 15 17 16 16 18 4 4 17 1 1 1 30 30 31 2 2 2 33 33 34 3 3 3 36 36 37 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 18 14 26 26 12 14 14 9 10 10 8 11 11 8 12 12 9 22 22 10 23 23 15 24 25 24 25 25 6 7 7 13 16 16 17 27 27 18 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.8814 117.3681 115.0095 106.668 121.2476 117.8926 120.3618 119.4596 123.5297 117.0106 119.6019 121.4062 118.9914 123.3506 116.5799 119.8369 120.8634 118.323 120.6859 120.7399 122.8486 116.3292 120.199 119.6166 120.1835 113.5457 106.1309 109.1927 109.2194 109.9546 108.6337 121.5993 121.634 116.7666 116.1751 109.1154 134.6963 107.4464 125.5161 127.0359 106.9049 126.8674 126.2275 109.865 115.7217 134.4114 109.8122 110.4031 105.374 110.3001 110.1852 110.661 110.8972 110.0144 104.8857 110.1845 110.9095 109.8318 109.9826 111.0539 105.2957 110.031 109.8435 110.5387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 8 8 8 20 20 9 9 9 21 21 10 10 10 18 18 15 15 14 14 14 26 26 26 13 13 26 26 12 12 14 14 11 11 14 14 11 11 12 12 1 1 10 10 1 1 9 9 2 2 8 8 3 3 8 8 6 6 24 24 25 25 4 4 13 13 15 15 27 27 16 16 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 8 8 19 19 19 9 9 20 20 20 10 10 21 21 21 15 15 18 18 13 13 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 10 30 31 32 8 11 33 34 35 8 12 36 37 38 13 16 17 29 15 24 25 15 24 25 5 7 5 7 9 22 9 22 10 23 10 23 5 6 5 6 2 11 2 11 3 12 3 12 7 22 7 22 7 23 7 23 4 16 4 16 4 16 17 27 17 27 18 28 18 28 4 29 4 -112.9745 66.7533 63.0768 -58.7566 -178.2747 -53.9126 131.6492 59.8458 -62.3052 179.6327 65.0312 -119.0502 63.254 -58.7866 -178.4577 -178.861 0.0104 -0.1216 -179.6943 108.4366 -11.5521 -128.4796 -63.494 176.5172 59.5897 0.5224 -179.369 172.2555 -7.6359 1.283 177.8625 -178.7662 -2.1866 -0.5079 179.8201 179.538 -0.134 165.5679 -14.5407 -14.4801 165.4113 2.7447 177.0101 -176.9898 -2.7244 -0.3903 -176.2123 179.3392 3.5172 175.002 -1.7921 0.3572 -176.4369 -177.8352 1.835 -1.9091 177.7611 77.0627 -101.437 -164.7168 16.7835 -45.6019 135.8984 0.0981 -179.4626 178.6731 -0.8876 -0.171 179.7364 179.3811 -0.7115 0.1804 179.6415 -179.7278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1641999999998 AuxInfo=1/0/N:20,21,19,17,16,18,11,12,13,7,15,9,10,8,14,6,5,2,3,1,4/E:(1,2)(7,8)(12,13)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38OOOOO1NC3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s7s10;s6;s5s6s7;s4s13;s15;s16;s4s17;s1;s2;s3;s11;s12;s13;s13;s6;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768908 0.000000 2.769570 4.788845 0.000000 8.386778 7.099836 7.922240 0.000000 6.330150 5.915717 5.075845 4.437244 0.000000 6.366555 5.050599 6.012886 2.896970 2.318835 0.000000 4.153213 3.655335 3.655479 4.860557 2.344885 2.433743 0.000000 1.363435 2.394529 2.394638 7.155117 4.991768 5.036588 2.789779 0.000000 2.388791 1.362453 3.664186 6.417783 4.731760 4.221359 2.415813 1.394934 0.000000 2.389044 3.664151 1.362386 6.885987 4.211209 4.815727 2.416051 1.394946 2.416020 0.000000 3.660884 2.381296 4.152256 5.234711 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1.13227 0.85935 0.95657 0.85653 1.19701 1.22370 1.05578 0.37190 0.37848 0.15679 1.13246 0.85924 0.96914 0.85480 1.28699 1.07470 1.03669 0.42191 0.27637 0.34448 1.15913 0.83118 0.82298 0.69810 0.96609 1.02253 1.13379 0.14132 0.20216 0.40015 1.17426 0.81384 0.75752 0.40395 0.90905 0.93686 0.80957 -0.05903 -0.40045 0.18908 1.17431 0.81381 0.76715 0.30073 0.80040 0.96073 0.83060 0.03610 0.13994 0.18519 1.17433 0.81382 0.76764 0.29119 0.92240 0.81121 0.84952 -0.04713 -0.03269 0.17363 1.17433 0.81382 0.76833 0.29104 0.90351 0.83343 0.84595 -0.05858 -0.06059 0.18137 1.17428 0.81391 0.74519 0.57504 0.91041 0.93994 0.80619 0.21256 0.14587 0.25355 1.17431 0.81391 0.74866 0.58533 0.90313 0.95756 0.78619 0.18552 0.22570 0.20689 1.17420 0.81424 0.72915 0.68322 0.78277 0.97178 0.93288 0.04976 0.22854 0.16511 1.17445 0.81392 0.79146 0.20976 0.91163 0.83348 0.78174 0.09691 0.08680 0.14983 1.17432 0.81401 0.77289 0.25921 0.91605 0.87625 0.78565 0.05733 0.04682 -0.11496 1.17426 0.81419 0.74855 0.51011 0.86282 0.89429 0.91981 0.16031 0.18309 0.15062 1.17433 0.81423 0.75484 0.46588 0.87474 0.88342 0.89307 0.22609 0.16250 0.02383 1.17436 0.81416 0.77050 0.43802 0.81101 0.87627 0.89681 0.15093 0.14125 0.13301 1.17430 0.81432 0.74800 0.67337 0.83204 0.98460 0.84444 0.12583 0.19190 0.14368 1.17431 0.81432 0.74862 0.67170 0.97215 0.92589 0.76107 0.19021 0.17876 0.09306 1.17431 0.81432 0.74853 0.67250 0.97807 0.95068 0.73107 0.19703 0.18840 0.07588 0.51747 0.23385 0.50980 0.19613 0.50893 0.22477 0.51644 0.25232 0.49992 0.18143 0.51318 0.21439 0.51419 0.22715 0.51518 0.22729 0.51733 0.24962 0.51704 0.24766 0.51756 0.25375 0.51706 0.24690 0.51959 0.27016 0.51704 0.24794 0.51883 0.26272 0.51745 0.25054 0.51706 0.24848 -0.2215 -2.5339 -3.2623 4.1367 -108.9451 -116.7158 -119.6556 1.3263 -0.6618 -5.1360 6.1604 -1.6103 -4.5501 1.3263 -0.6618 -5.1360 -4.9202 -8.0046 -13.5754 0.5710 23.4306 -5.5408 -15.1342 -6.2143 -30.9605 5.0228 -7899.0179 -1570.7756 -848.2175 -201.6293 173.6178 6.4376 -3.5297 64.5483 -0.9672 -1640.4243 -1415.8670 -404.4911 -29.8213 -84.3318 36.4923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1641999999998 AuxInfo=1/0/N:20,21,19,17,16,18,11,12,13,7,15,9,10,8,14,6,5,2,3,1,4/E:(1,2)(7,8)(12,13)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38OOOOO1NC3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s7s10;s6;s5s6s7;s4s13;s15;s16;s4s17;s1;s2;s3;s11;s12;s13;s13;s6;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896226 0.000000 2.887783 4.957968 0.000000 9.137910 7.351834 8.886477 0.000000 6.480256 6.085444 5.075349 4.954868 0.000000 6.555196 5.159779 6.128350 3.170999 2.323895 0.000000 4.258176 3.709716 3.723031 5.402822 2.430747 2.467330 0.000000 1.413406 2.491023 2.469828 7.831890 5.099755 5.168959 2.845677 0.000000 2.452507 1.405606 3.757818 6.853656 4.880894 4.340842 2.459479 1.424206 0.000000 2.476334 3.768456 1.413525 7.683814 4.239948 4.900826 2.445523 1.426107 2.455804 0.000000 3.742194 2.397848 4.231924 5.572287 3.714615 2.932352 1.416467 2.455081 1.413004 2.819122 0.000000 3.757799 4.236430 2.420604 6.577986 2.839399 3.722763 1.415350 2.460839 2.834985 1.405666 2.445722 0.000000 8.018427 6.584985 7.393949 2.477563 2.827248 1.476955 3.851927 6.623592 5.814922 6.251721 4.404170 4.977381 0.000000 5.764042 4.972376 4.910871 4.393235 1.273022 1.388408 1.508031 4.352001 3.865094 3.798202 2.576887 2.493204 2.497306 0.000000 8.776261 7.335252 8.127209 1.419189 3.770753 2.489508 4.733662 7.401416 6.599409 7.022307 5.243144 5.780077 1.499093 3.485284 0.000000 9.469980 8.316051 8.512626 2.284384 4.226418 3.565477 5.478173 8.103897 7.468350 7.557361 6.170290 6.294711 2.661673 4.233128 1.384662 0.000000 10.233298 8.918121 9.487960 2.284598 5.558780 4.578661 6.481385 8.923156 8.207575 8.502441 6.979544 7.340572 3.775764 5.392987 2.285717 1.450216 0.000000 10.021896 8.362763 9.665546 1.407818 5.879142 4.365070 6.411340 8.746686 7.847683 8.542071 6.637571 7.459359 3.664506 5.436565 2.267637 2.276781 1.383413 0.000000 1.486909 3.857603 3.112058 10.180706 7.024566 7.369382 5.019778 2.431103 3.476871 3.103731 4.650186 4.373719 8.793525 6.464400 9.711899 10.436618 11.321870 11.150594 0.000000 2.961339 1.480480 5.431710 8.175335 7.237573 6.301730 4.821292 3.087624 2.465931 4.446201 3.594943 5.156838 7.720533 6.129816 8.282255 9.165878 9.611082 9.031109 4.103762 0.000000 3.093902 5.460321 1.481690 9.522040 6.148393 7.046962 4.713499 3.097604 4.414431 2.442202 5.068835 3.503531 8.323783 5.922272 8.859652 9.126927 9.951751 10.149428 3.558774 5.548227 0.000000 4.586709 2.542822 5.325196 5.007640 4.106045 2.688077 2.210886 3.421608 2.137308 3.912528 1.094997 3.457717 4.064391 2.863623 4.893025 5.981507 6.689050 6.155368 5.489465 3.769255 6.135032 0.000000 4.643266 5.329124 2.643220 6.791400 2.500961 4.025812 2.174423 3.451535 3.928306 2.171795 3.435667 1.093345 5.054588 2.669648 5.811591 6.138729 7.279305 7.592558 5.113110 6.230327 3.719055 4.368357 0.000000 8.265953 7.147170 7.286121 3.384491 2.319633 2.074099 4.013397 6.856021 6.231266 6.280937 4.844233 4.919749 1.102556 2.516902 2.133329 2.851857 4.193223 4.393254 8.918495 8.335808 8.294974 4.698800 4.776912 0.000000 8.516436 6.809656 8.130766 2.667119 3.659579 2.116468 4.490782 7.156152 6.213602 6.928589 4.817128 5.716305 1.106245 3.256030 2.145454 3.412550 4.341172 3.978696 9.232822 8.006087 9.125994 4.276178 5.885019 1.794112 0.000000 6.292362 4.546029 6.300280 3.066558 3.233041 1.020181 2.628949 4.972296 3.938679 4.974287 2.585638 3.998510 2.152194 2.097698 2.848469 4.008986 4.757023 4.279452 7.219863 5.615829 7.114685 2.053513 4.521803 2.991869 2.514643 0.000000 9.595213 8.736483 8.315396 3.334092 3.959916 3.935360 5.574327 8.222815 7.753545 7.499434 6.477429 6.189689 3.076514 4.281355 2.202755 1.088194 2.277793 3.331023 10.482585 9.617706 8.948386 6.447517 5.847512 2.869397 3.932914 4.568861 0.000000 10.992982 9.808074 10.133265 3.335096 6.365237 5.587325 7.346840 9.710265 9.071044 9.232485 7.892629 8.095393 4.807463 6.294189 3.338331 2.276176 1.088208 2.208493 12.111835 10.419463 10.496421 7.661995 7.961862 5.119058 5.399636 5.778811 2.758561 0.000000 10.537122 8.711337 10.408048 2.118845 6.855272 5.166395 7.158244 9.322894 8.346281 9.246614 7.212146 8.249847 4.567278 6.303461 3.270268 3.355856 2.279756 1.086317 11.724104 9.270205 10.822523 6.638451 8.470245 5.382217 4.737181 4.908795 4.394140 2.788610 0.000000 2.132180 3.616925 3.786346 10.062491 6.975093 7.188960 4.991371 2.730812 3.412461 3.510998 4.502859 4.569817 8.586793 6.370713 9.619404 10.459270 11.380842 11.131163 1.105152 4.122171 4.496074 5.210731 5.359828 8.727251 8.904780 7.024425 10.549928 12.237080 11.697302 0.000000 2.138836 4.625592 2.432963 10.310665 6.704653 7.397239 4.973112 2.706864 3.949922 2.833062 4.917593 4.072893 8.764736 6.335900 9.699943 10.330886 11.299499 11.258413 1.104107 4.999425 3.040456 5.864268 4.611682 8.757835 9.276585 7.395295 10.262445 12.055581 11.913100 1.813031 0.000000 2.071187 4.475135 3.898710 11.113578 8.094221 8.386809 6.047809 3.326375 4.323153 4.060730 5.596165 5.391117 9.827569 7.514901 10.701907 11.413828 12.245024 12.048494 1.100556 4.401184 4.008302 6.389127 6.113359 9.985258 10.263471 8.180380 11.476774 13.012269 12.576558 1.808855 1.813219 0.000000 2.253532 2.137642 4.964262 9.009972 7.577267 6.947773 5.153417 2.856275 2.770472 4.221913 4.102734 5.192500 8.404807 6.575819 9.001210 9.811599 10.319687 9.843980 3.349186 1.101819 4.932813 4.509504 6.222562 8.921661 8.764020 6.367403 10.170219 11.093719 10.138816 3.557847 4.286499 3.469220 0.000000 3.499092 2.130653 5.622683 7.668714 7.159641 6.112624 4.815056 3.428167 2.776925 4.615586 3.664756 5.200382 7.486936 6.031037 7.857316 8.651047 8.970313 8.392310 4.834550 1.107177 5.580431 3.799233 6.231059 8.160702 7.847377 5.376359 9.140857 9.716938 8.577440 5.002505 5.617912 5.151766 1.811544 0.000000 3.850235 2.059143 6.451996 8.646667 8.063003 6.938463 5.678210 4.074936 3.339113 5.462460 4.354828 6.131968 8.305813 6.909536 8.880169 9.845573 10.229591 9.528899 4.790443 1.100519 6.596295 4.309758 7.218717 8.987411 8.466971 6.175220 10.372462 11.064360 9.677936 4.646630 5.775741 4.970158 1.814020 1.806582 0.000000 3.762132 5.730172 2.130681 8.987559 5.898484 6.762758 4.624902 3.508316 4.627796 2.749876 5.086309 3.487189 7.969092 5.694024 8.335876 8.476442 9.222649 9.489694 4.493961 5.780885 1.106349 6.115610 3.597075 7.959063 8.849543 6.840190 8.284786 9.691277 10.155881 5.381706 4.065296 4.975169 5.299379 5.602926 6.867228 0.000000 2.417442 4.959785 2.142943 9.783325 6.772909 7.365313 5.012020 2.841132 4.143083 2.732506 5.058020 3.995791 8.724988 6.360362 9.259601 9.623656 10.365645 10.432336 3.035123 4.815488 1.104820 6.065414 4.454906 8.816827 9.461821 7.285274 9.556051 10.941416 11.021302 4.059794 2.821215 3.288154 4.075005 4.892557 5.820654 1.811627 0.000000 3.889986 6.449669 2.065628 10.480392 6.840455 7.960735 5.628781 4.055501 5.423655 3.331869 6.074617 4.323997 9.187682 6.763682 9.743497 9.944166 10.810805 11.089230 4.019077 6.522862 1.100502 7.155025 4.347998 9.066056 10.006108 8.101291 9.677184 11.315446 11.796442 4.990026 3.306476 4.323056 5.820742 6.608384 7.539774 1.806019 1.812423 0.000000 0.5707255 0.1274575 0.1155298 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10631 LenP2D= 33382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.31D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1010.96751488005 -1010.87647415373 0.091040726324 -1011.14876263447 -0.272288480740 -1011.24464573601 -0.095883101543 -1011.29525932026 -0.050613584246 -1011.30011122190 -0.004851901645 -1011.30070324527 -0.000592023361 -1011.30082363964 -0.000120394371 -1011.30082986438 -0.000006224745 -1011.30091722254 -0.000087358155 -1011.30091696448 0.000000258060 -1011.30091760733 -0.000000642855 -1011.30091765118 -0.000000043850 -1011.30091770144 -0.000000050257 -1011.30091770435 -0.000000002908 -1011.30091770441 -0.000000000066 -1011.30091770440 0.000000000016 -1011.30091770 17 1.008339056625e+03 -5.655716413022e+03 1.990626424296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.71409563e-02 -9.96927906e-01 -1.28349400e+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 8 8 8 8 8 7 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 0.011935853 -0.003684525 -0.036775624 0.021669456 -0.023095230 0.023904812 0.024100205 0.021100522 0.020534974 0.013985775 -0.026994351 -0.017643374 -0.020374397 0.030001650 0.018943734 0.019112812 0.001832223 0.002428808 0.006540437 -0.010203397 -0.004946393 0.003923609 -0.000405097 0.005063496 -0.018308399 0.005805290 0.001426320 -0.021140245 -0.002607682 0.003355132 0.002255069 -0.008509531 -0.002444606 -0.002866919 0.010083112 -0.000259323 -0.009872116 0.004555070 -0.001261011 -0.017308741 -0.018865413 -0.006622756 0.032679622 -0.007768478 0.071879484 -0.012658217 0.019843433 0.011901934 -0.014523892 0.006359833 -0.021097959 -0.020992310 0.005568616 -0.042730889 0.013973961 0.000226655 0.013653369 0.001135110 -0.006910107 -0.014508880 0.001412629 0.005360881 -0.015769707 -0.001824901 -0.004976798 0.002411839 -0.003148888 0.003144267 0.002100801 -0.001025549 0.003991996 0.002274958 -0.003245605 -0.007111838 0.003352048 0.003626810 -0.000917391 -0.004412767 0.000887990 0.002169086 0.003680324 -0.003226523 0.002661921 -0.002728696 -0.001578111 0.000021267 -0.004529112 -0.000839173 -0.006101728 0.006439544 -0.000031201 0.006850079 0.005442842 0.003110168 -0.000543905 -0.004914979 0.002387732 0.004182298 -0.007598160 -0.009158392 -0.001140395 -0.004519197 0.002873363 -0.003968805 0.002908892 -0.008710234 0.001740799 -0.004391287 0.001909871 -0.005577980 -0.006985818 0.003313339 0.003883652 0.002437226 0.071879484 0.013783169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1011.33458645605 -1011.33462952592 -0.000043069873 -1011.33473848677 -0.000108960850 -1011.33473647318 0.000002013594 -1011.33473949014 -0.000003016957 -1011.33473944225 0.000000047886 -1011.33473955575 -0.000000113500 -1011.33473956931 -0.000000013563 -1011.33473956954 -0.000000000224 -1011.33473956958 -0.000000000041 -1011.33473956960 -0.000000000022 -1011.33473957 11 1.006637908079e+03 -5.572526811098e+03 1.950222545410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.828980 -18.793267 -18.785947 -18.784901 -18.728795 -14.027243 -10.000938 -9.972068 -9.970075 -9.967834 -9.959427 -9.954639 -9.947213 -9.946412 -9.943489 -9.940215 -9.926061 -9.916257 -9.911365 -9.908915 -9.906681 -1.014975 -0.976064 -0.958320 -0.947619 -0.942300 -0.843632 -0.784552 -0.731212 -0.713528 -0.694045 -0.692025 -0.650887 -0.635417 -0.621569 -0.617855 -0.567022 -0.547452 -0.546043 -0.527525 -0.507024 -0.490690 -0.476774 -0.466100 -0.460668 -0.444463 -0.432679 -0.421670 -0.416239 -0.413383 -0.406298 -0.401464 -0.392512 -0.386936 -0.382106 -0.380287 -0.375534 -0.372227 -0.362959 -0.356682 -0.350825 -0.345111 -0.332237 -0.328643 -0.320517 -0.309158 -0.304111 -0.283397 -0.260449 -0.250279 -0.245671 -0.227292 -0.221430 -0.210195 -0.208447 -0.202577 -0.196449 -0.071908 -0.039357 -0.038549 0.005111 0.017766 0.026434 0.048259 0.054173 0.057025 0.076395 0.090601 0.100649 0.110434 0.113521 0.116720 0.118227 0.129886 0.133878 0.136375 0.141882 0.145955 0.148346 0.153014 0.155379 0.163965 0.168326 0.170714 0.174850 0.179783 0.182688 0.186602 0.195059 0.199024 0.211344 0.219723 0.225170 0.229098 0.235569 0.241859 0.242924 0.254285 0.257600 0.265109 0.271607 0.282342 0.283998 0.288951 0.292279 0.296710 0.301708 0.311987 0.314190 0.316818 0.330768 0.335654 0.338574 0.344011 0.346874 0.357534 0.359552 0.363637 0.367449 0.386470 0.387909 0.398648 0.409029 0.410887 0.419606 0.424795 0.427367 0.434936 0.441188 0.448766 0.463085 0.475715 0.477263 0.496248 0.503700 0.516801 0.522328 0.551320 0.563581 0.577049 0.581430 0.592548 0.598805 0.616613 0.630769 0.637756 0.642337 0.679460 0.702778 0.717980 0.732790 0.743878 0.752850 0.769230 0.782167 0.814235 0.819785 0.826873 0.828137 0.857458 0.858401 0.870298 0.881966 0.889661 0.897262 0.903544 0.907271 0.914618 0.930607 0.937626 0.962150 0.972947 0.987617 1.007636 1.019099 1.057022 1.060707 1.077399 1.089915 1.104803 1.112487 1.117892 1.123662 1.124359 1.132930 1.145006 1.152598 1.161501 1.171318 1.174939 1.190879 1.203035 1.225473 1.248846 1.310644 1.363440 1.407509 1.479019 1.695646 1.699493 1.711980 1.741397 1.769512 22.265335 22.369301 22.433320 22.506682 22.513115 22.524247 22.530221 22.571970 22.575661 22.608915 22.627872 22.662998 22.709471 22.713669 22.787980 31.497062 41.490686 41.535434 41.551624 41.569417 41.569799 29.116187 29.117556 29.117315 29.117458 29.117774 22.045506 15.956980 15.955668 15.955130 15.955303 15.956203 15.956751 15.958480 15.957465 15.958540 15.958439 15.953772 15.953248 15.956002 15.955131 15.952795 2.487173 2.409640 2.535873 2.649423 2.433454 2.111396 1.610656 1.813335 1.683752 1.742606 1.759996 1.635099 1.664189 1.656285 1.693871 1.721662 1.637181 1.608959 1.662139 1.591577 1.503702 1.370850 1.611696 1.495256 1.509124 1.640600 1.246876 1.384711 1.477029 1.214470 1.229790 1.479828 1.319185 1.396434 1.359595 1.375265 1.497358 1.356669 1.364061 1.494117 1.473203 1.793048 1.693848 2.118540 1.945013 1.734572 1.877102 2.129673 1.580082 1.972966 2.121843 1.940639 1.777448 1.908861 1.756801 2.088729 1.781954 1.643445 1.843959 2.114837 1.636678 1.906327 1.904645 1.979612 1.570884 1.788643 1.705046 1.524859 1.360919 1.444379 1.447126 1.432137 1.281613 1.848650 1.329036 1.458380 1.260090 1.516584 1.258122 1.090560 1.259332 1.496299 1.559642 1.620201 1.019844 1.509486 1.408786 1.804975 2.327731 1.455537 1.174248 1.459237 1.313257 1.778158 1.302969 1.839290 1.703700 1.363182 1.598141 1.649107 1.398741 1.755726 1.551007 1.700009 1.793436 1.695040 1.964018 1.957977 1.937837 1.941153 1.294943 1.688267 1.877825 2.125306 1.667023 1.740268 1.579929 1.699760 2.021718 2.187604 1.787176 1.619410 2.353374 1.927091 2.061714 2.375583 1.812506 1.944817 1.991311 1.868283 1.911196 2.578475 2.499158 1.941882 1.867668 2.001039 1.862060 2.259170 2.551544 2.150197 3.036968 2.280683 2.622615 2.885662 2.369659 2.273151 2.526934 2.433661 2.667090 2.358700 2.589981 2.438771 2.577446 2.557724 2.602916 2.647013 2.725685 2.742971 2.797238 2.748130 2.936376 2.752349 2.770355 2.830822 2.832616 2.923584 2.798516 2.678910 2.771663 2.664115 2.844113 2.901400 2.776667 2.898008 2.781168 2.673252 2.699494 2.789713 2.819719 2.802734 2.928189 2.689899 2.719973 2.681106 2.762258 2.858928 2.803216 2.691334 2.708567 2.758645 2.725042 2.783149 3.008233 2.848150 2.811880 2.923720 3.635112 5.298252 5.265656 5.309014 5.418639 5.448996 57.408369 57.401795 57.402259 57.405547 57.394979 57.392483 57.392650 57.406167 57.408161 57.404038 57.387453 57.389891 57.399422 57.386522 57.384693 80.073678 105.845929 105.843439 105.841137 105.842400 105.841924 1.006637908079D+03 PT7094.200S 2017-05-12T01:32:06.000+02:00 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 O O O O O N 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 -0.257525 -0.274474 -0.272170 -0.188387 -0.256795 -0.377417 0.465369 -0.008952 0.276099 0.307389 -0.576933 -0.587187 -0.531635 0.150029 0.412414 -0.418051 -0.272922 -0.206326 -0.532471 -0.530096 -0.530784 0.248683 0.294066 0.266303 0.231242 0.318648 0.272422 0.258661 0.257528 0.233050 0.235301 0.228693 0.236036 0.210250 0.235020 0.218449 0.232010 0.234465 0.00000 -14.02724 -10.00094 -9.97207 -9.97007 -9.96783 -9.95943 -9.95464 -9.94721 -9.94641 -9.94349 -9.94021 -9.92606 -9.91626 -9.91136 -9.90892 -9.90668 -1.01497 -0.97606 -0.95832 -0.94762 -0.94230 -0.84363 -0.78455 -0.73121 -0.71353 -0.69404 -0.69203 -0.65089 -0.63542 -0.62157 -0.61786 -0.56702 -0.54745 -0.54604 -0.52753 -0.50702 -0.49069 -0.47677 -0.46610 -0.46067 -0.44446 -0.43268 -0.42167 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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 1.13232 0.85943 0.93751 0.92179 0.95486 1.35152 1.12170 0.18073 0.46923 0.38037 1.13232 0.85942 0.94204 0.90652 1.27900 1.06034 1.08920 0.41402 0.29552 0.31180 1.13234 0.85941 0.94087 0.91752 1.22096 1.13837 1.06560 0.38057 0.33850 0.30855 1.13240 0.85928 0.95837 0.88992 1.14523 1.18211 1.08931 0.36040 0.34616 0.28165 1.13251 0.85921 0.97082 0.86442 1.28282 1.05261 1.04231 0.44623 0.27939 0.35908 1.15917 0.83114 0.82394 0.71634 0.95999 1.02409 1.12223 0.14660 0.20877 0.39859 1.17434 0.81390 0.75252 0.46275 0.88747 0.91991 0.80198 -0.04051 -0.35777 0.19326 1.17438 0.81391 0.75998 0.35502 0.77039 0.93275 0.84633 0.00744 0.08474 0.20762 1.17443 0.81388 0.76576 0.35379 0.92364 0.77943 0.83428 -0.06788 0.00154 0.18428 1.17442 0.81387 0.76477 0.34828 0.87799 0.81451 0.84828 -0.07756 -0.04050 0.18267 1.17432 0.81396 0.74407 0.59115 0.89415 0.93166 0.80788 0.21078 0.10050 0.24350 1.17433 0.81394 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0.51399 0.25552 0.51255 0.26236 0.50978 0.24107 0.51387 0.25409 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 O O O O O N 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 -0.309465 -0.290175 -0.302695 -0.244826 -0.289396 -0.390845 0.392137 0.047441 0.236855 0.293272 -0.511980 -0.562772 -0.491888 0.172177 0.378770 -0.404085 -0.257097 -0.170562 -0.524546 -0.523757 -0.526637 0.234991 0.298167 0.269948 0.241624 0.319074 0.269025 0.252772 0.257366 0.234037 0.260036 0.228246 0.263763 0.214250 0.230492 0.225094 0.249149 0.232041 0.00000 5.98778946e-01 -6.56487699e-01 -1.40898138e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5219 -1.6686 -3.5813 4.2339 -96.3147 -121.9769 -120.8318 2.6915 0.8401 -4.2617 16.7265 -8.9358 -7.7907 2.6915 0.8401 -4.2617 78.2440 17.8905 -9.6486 11.3483 21.6146 -47.2470 0.5851 -12.3278 -34.5070 -1.7876 -8687.6571 -1616.7453 -854.9087 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AuxInfo=1/0/N:20,21,19,17,16,18,11,12,13,7,15,9,10,8,14,6,5,2,3,1,4/E:(1,2)(7,8)(12,13)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38OOOOO1NC3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s7s10;s6;s5s6s7;s4s13;s15;s16;s4s17;s1;s2;s3;s11;s12;s13;s13;s6;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000043247 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:20,21,19,17,16,18,11,12,13,7,15,9,10,8,14,6,5,2,3,1,4/E:(1,2)(7,8)(12,13)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38OOOOO1NC3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s7s10;s6;s5s6s7;s4s13;s15;s16;s4s17;s1;s2;s3;s11;s12;s13;s13;s6;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14909.inp" -scrdir="/scratch/" chk=000043247-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000043247 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 16 16 16 16 16 14 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 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 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000046 0.092967 0.028033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.253279e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1604.3316409977 244 572 244 77 77 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 38 38 38 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 0 274.1641999999998 AuxInfo=1/0/N:20,21,19,17,16,18,11,12,13,7,15,9,10,8,14,6,5,2,3,1,4/E:(1,2)(7,8)(12,13)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38OOOOO1NC3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s7s10;s6;s5s6s7;s4s13;s15;s16;s4s17;s1;s2;s3;s11;s12;s13;s13;s6;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896226 0.000000 2.887783 4.957969 0.000000 9.137910 7.351834 8.886478 0.000000 6.480255 6.085443 5.075349 4.954868 0.000000 6.555195 5.159778 6.128350 3.171000 2.323894 0.000000 4.258176 3.709716 3.723031 5.402822 2.430747 2.467330 0.000000 1.413406 2.491024 2.469829 7.831889 5.099754 5.168958 2.845676 0.000000 2.452507 1.405607 3.757819 6.853656 4.880894 4.340841 2.459478 1.424206 0.000000 2.476334 3.768456 1.413525 7.683814 4.239948 4.900825 2.445523 1.426106 2.455804 0.000000 3.742194 2.397849 4.231924 5.572287 3.714614 2.932351 1.416467 2.455081 1.413004 2.819121 0.000000 3.757798 4.236430 2.420604 6.577986 2.839400 3.722763 1.415351 2.460838 2.834984 1.405666 2.445721 0.000000 8.018427 6.584985 7.393950 2.477562 2.827248 1.476956 3.851928 6.623592 5.814922 6.251722 4.404170 4.977382 0.000000 5.764041 4.972375 4.910872 4.393236 1.273021 1.388408 1.508031 4.352001 3.865094 3.798202 2.576887 2.493205 2.497307 0.000000 8.776261 7.335251 8.127209 1.419188 3.770753 2.489508 4.733663 7.401415 6.599408 7.022307 5.243143 5.780078 1.499092 3.485284 0.000000 9.469980 8.316051 8.512627 2.284384 4.226418 3.565478 5.478174 8.103897 7.468350 7.557361 6.170290 6.294712 2.661673 4.233129 1.384663 0.000000 10.233297 8.918120 9.487960 2.284598 5.558779 4.578661 6.481385 8.923155 8.207574 8.502441 6.979543 7.340572 3.775763 5.392987 2.285716 1.450215 0.000000 10.021896 8.362763 9.665546 1.407818 5.879142 4.365071 6.411340 8.746686 7.847683 8.542071 6.637570 7.459359 3.664506 5.436565 2.267637 2.276781 1.383413 0.000000 1.486909 3.857604 3.112058 10.180706 7.024567 7.369381 5.019778 2.431104 3.476872 3.103730 4.650186 4.373718 8.793525 6.464400 9.711899 10.436619 11.321870 11.150594 0.000000 2.961339 1.480480 5.431710 8.175335 7.237572 6.301729 4.821291 3.087623 2.465931 4.446201 3.594943 5.156837 7.720533 6.129816 8.282255 9.165878 9.611081 9.031108 4.103762 0.000000 3.093902 5.460321 1.481690 9.522040 6.148392 7.046961 4.713499 3.097604 4.414431 2.442202 5.068834 3.503530 8.323783 5.922272 8.859651 9.126927 9.951750 10.149427 3.558774 5.548227 0.000000 4.586709 2.542821 5.325197 5.007640 4.106045 2.688076 2.210886 3.421608 2.137308 3.912528 1.094998 3.457717 4.064391 2.863624 4.893024 5.981508 6.689049 6.155368 5.489466 3.769255 6.135032 0.000000 4.643265 5.329123 2.643220 6.791401 2.500961 4.025811 2.174423 3.451534 3.928305 2.171795 3.435666 1.093345 5.054589 2.669648 5.811591 6.138730 7.279304 7.592558 5.113110 6.230326 3.719055 4.368358 0.000000 8.265953 7.147170 7.286121 3.384491 2.319633 2.074100 4.013397 6.856022 6.231266 6.280938 4.844233 4.919750 1.102557 2.516902 2.133329 2.851858 4.193222 4.393254 8.918495 8.335808 8.294975 4.698800 4.776912 0.000000 8.516436 6.809655 8.130766 2.667119 3.659578 2.116468 4.490782 7.156152 6.213601 6.928589 4.817128 5.716305 1.106245 3.256030 2.145454 3.412551 4.341172 3.978697 9.232822 8.006086 9.125993 4.276178 5.885019 1.794112 0.000000 6.292361 4.546028 6.300280 3.066559 3.233041 1.020181 2.628948 4.972295 3.938678 4.974287 2.585638 3.998510 2.152194 2.097698 2.848469 4.008986 4.757023 4.279452 7.219863 5.615829 7.114685 2.053512 4.521802 2.991869 2.514643 0.000000 9.595213 8.736483 8.315397 3.334093 3.959916 3.935361 5.574328 8.222815 7.753545 7.499435 6.477429 6.189690 3.076514 4.281355 2.202756 1.088195 2.277793 3.331024 10.482586 9.617705 8.948386 6.447517 5.847512 2.869397 3.932915 4.568861 0.000000 10.992982 9.808074 10.133265 3.335097 6.365237 5.587326 7.346840 9.710265 9.071044 9.232486 7.892629 8.095393 4.807462 6.294189 3.338332 2.276176 1.088208 2.208493 12.111835 10.419463 10.496421 7.661995 7.961863 5.119058 5.399637 5.778812 2.758561 0.000000 10.537122 8.711336 10.408048 2.118844 6.855271 5.166395 7.158244 9.322893 8.346281 9.246614 7.212145 8.249847 4.567277 6.303461 3.270267 3.355855 2.279756 1.086317 11.724105 9.270204 10.822523 6.638450 8.470245 5.382217 4.737180 4.908795 4.394141 2.788610 0.000000 2.132179 3.616925 3.786346 10.062491 6.975093 7.188959 4.991371 2.730813 3.412461 3.510997 4.502859 4.569816 8.586793 6.370713 9.619403 10.459270 11.380841 11.131163 1.105152 4.122171 4.496074 5.210731 5.359827 8.727251 8.904779 7.024425 10.549928 12.237080 11.697302 0.000000 2.138836 4.625592 2.432962 10.310665 6.704653 7.397238 4.973112 2.706864 3.949922 2.833061 4.917593 4.072892 8.764736 6.335900 9.699943 10.330886 11.299498 11.258413 1.104107 4.999425 3.040456 5.864269 4.611681 8.757835 9.276585 7.395294 10.262445 12.055581 11.913100 1.813031 0.000000 2.071187 4.475136 3.898710 11.113578 8.094221 8.386808 6.047808 3.326375 4.323153 4.060730 5.596165 5.391117 9.827569 7.514901 10.701906 11.413828 12.245024 12.048494 1.100555 4.401183 4.008302 6.389128 6.113358 9.985258 10.263471 8.180380 11.476774 13.012269 12.576558 1.808855 1.813219 0.000000 2.253532 2.137643 4.964262 9.009973 7.577266 6.947773 5.153417 2.856275 2.770472 4.221913 4.102734 5.192500 8.404808 6.575820 9.001210 9.811599 10.319687 9.843980 3.349186 1.101820 4.932813 4.509504 6.222562 8.921661 8.764020 6.367403 10.170219 11.093719 10.138816 3.557846 4.286499 3.469220 0.000000 3.499092 2.130653 5.622684 7.668715 7.159641 6.112624 4.815057 3.428167 2.776926 4.615586 3.664756 5.200382 7.486936 6.031037 7.857316 8.651047 8.970313 8.392310 4.834550 1.107177 5.580431 3.799233 6.231059 8.160703 7.847377 5.376359 9.140858 9.716938 8.577441 5.002505 5.617912 5.151766 1.811544 0.000000 3.850235 2.059142 6.451996 8.646666 8.063002 6.938462 5.678209 4.074936 3.339113 5.462459 4.354828 6.131967 8.305813 6.909536 8.880168 9.845573 10.229591 9.528899 4.790443 1.100520 6.596296 4.309757 7.218716 8.987411 8.466971 6.175220 10.372462 11.064360 9.677936 4.646630 5.775741 4.970158 1.814020 1.806582 0.000000 3.762132 5.730173 2.130682 8.987560 5.898484 6.762759 4.624903 3.508317 4.627796 2.749877 5.086310 3.487190 7.969093 5.694025 8.335877 8.476443 9.222649 9.489694 4.493962 5.780885 1.106349 6.115611 3.597076 7.959064 8.849544 6.840190 8.284787 9.691277 10.155882 5.381707 4.065296 4.975169 5.299379 5.602926 6.867228 0.000000 2.417442 4.959785 2.142943 9.783325 6.772908 7.365312 5.012020 2.841131 4.143082 2.732506 5.058019 3.995790 8.724988 6.360362 9.259600 9.623656 10.365644 10.432335 3.035123 4.815488 1.104820 6.065413 4.454905 8.816827 9.461820 7.285273 9.556051 10.941416 11.021301 4.059794 2.821215 3.288154 4.075004 4.892557 5.820653 1.811627 0.000000 3.889985 6.449669 2.065627 10.480392 6.840454 7.960734 5.628780 4.055501 5.423655 3.331868 6.074616 4.323996 9.187681 6.763682 9.743497 9.944165 10.810804 11.089229 4.019076 6.522862 1.100502 7.155025 4.347998 9.066056 10.006107 8.101290 9.677183 11.315445 11.796441 4.990026 3.306476 4.323056 5.820741 6.608384 7.539774 1.806018 1.812423 0.000000 C15H17NO5 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 0 274.1641999999998 AuxInfo=1/0/N:20,21,19,17,16,18,11,12,13,7,15,9,10,8,14,6,5,2,3,1,4/E:(1,2)(7,8)(12,13)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38OOOOO1NC3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s7s10;s6;s5s6s7;s4s13;s15;s16;s4s17;s1;s2;s3;s11;s12;s13;s13;s6;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5707255 0.1274575 0.1155298 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= 12880 NPrTT= 66195 LenC2= 10631 LenP2D= 33382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.31D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1011.02660844122 -1010.87326501295 0.153343428277 -1011.18628759404 -0.313022581088 -1011.27990323520 -0.093615641167 -1011.32722107247 -0.047317837265 -1011.33368655072 -0.006465478253 -1011.33449277042 -0.000806219702 -1011.33460926034 -0.000116489916 -1011.33462060742 -0.000011347078 -1011.33476642455 -0.000145817132 -1011.33476559565 0.000000828902 -1011.33476706558 -0.000001469938 -1011.33476712866 -0.000000063074 -1011.33476722347 -0.000000094811 -1011.33476723038 -0.000000006910 -1011.33476723055 -0.000000000172 -1011.33476723060 -0.000000000044 -1011.33476723060 -0.000000000005 -1011.33476723 18 1.006637764878e+03 -5.572526278286e+03 1.950222105179e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085273. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 4.09D+02 8.01D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.89D+02 1.77D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 8.14D-01 6.04D-02. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 3.95D-04 1.22D-03. 86 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 7.19D-08 1.57D-05. 6 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 7.54D-12 2.63D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.81D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 551 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.490 -0.906 194.410 1.025 -1.653 129.121 378.368 2.456 417.867 10.260 -6.631 218.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2957.600S 2017-05-12T01:44:38.000+02:00 -18.82897 -18.79327 -18.78595 -18.78491 -18.72880 -14.02725 -10.00095 -9.97209 -9.97009 -9.96784 -9.95941 -9.95464 -9.94721 -9.94641 -9.94349 -9.94022 -9.92607 -9.91627 -9.91137 -9.90890 -9.90669 -1.01497 -0.97607 -0.95833 -0.94762 -0.94231 -0.84364 -0.78456 -0.73121 -0.71353 -0.69405 -0.69203 -0.65089 -0.63542 -0.62157 -0.61786 -0.56703 -0.54746 -0.54604 -0.52753 -0.50702 -0.49069 -0.47677 -0.46610 -0.46067 -0.44447 -0.43268 -0.42167 -0.41624 -0.41338 -0.40630 -0.40147 -0.39251 -0.38694 -0.38210 -0.38029 -0.37554 -0.37223 -0.36296 -0.35669 -0.35083 -0.34511 -0.33224 -0.32865 -0.32051 -0.30916 -0.30412 -0.28341 -0.26045 -0.25028 -0.24568 -0.22730 -0.22143 -0.21020 -0.20845 -0.20258 -0.19646 -0.07192 -0.03937 -0.03854 0.00510 0.01777 0.02643 0.04826 0.05417 0.05702 0.07640 0.09059 0.10066 0.11043 0.11352 0.11671 0.11823 0.12989 0.13388 0.13638 0.14188 0.14594 0.14833 0.15300 0.15536 0.16397 0.16833 0.17071 0.17485 0.17976 0.18268 0.18660 0.19506 0.19902 0.21132 0.21970 0.22516 0.22909 0.23552 0.24186 0.24286 0.25426 0.25760 0.26509 0.27161 0.28236 0.28399 0.28891 0.29228 0.29669 0.30166 0.31196 0.31419 0.31681 0.33077 0.33560 0.33858 0.34400 0.34682 0.35753 0.35955 0.36360 0.36745 0.38646 0.38790 0.39865 0.40902 0.41085 0.41963 0.42479 0.42736 0.43490 0.44118 0.44874 0.46306 0.47569 0.47724 0.49627 0.50367 0.51677 0.52232 0.55127 0.56356 0.57703 0.58145 0.59253 0.59878 0.61660 0.63076 0.63775 0.64230 0.67945 0.70276 0.71796 0.73278 0.74388 0.75284 0.76924 0.78216 0.81421 0.81974 0.82686 0.82814 0.85744 0.85840 0.87030 0.88196 0.88965 0.89726 0.90354 0.90726 0.91463 0.93057 0.93760 0.96212 0.97293 0.98758 1.00762 1.01910 1.05701 1.06069 1.07739 1.08991 1.10477 1.11243 1.11790 1.12366 1.12436 1.13293 1.14498 1.15256 1.16145 1.17131 1.17492 1.19087 1.20302 1.22548 1.24880 1.31063 1.36343 1.40747 1.47896 1.69564 1.69948 1.71197 1.74137 1.76952 22.26532 22.36931 22.43333 22.50667 22.51311 22.52424 22.53022 22.57198 22.57565 22.60890 22.62788 22.66298 22.70946 22.71368 22.78797 31.49705 41.49070 41.53543 41.55162 41.56941 41.56979 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 O O O O O N 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 -0.309453 -0.290150 -0.302689 -0.244852 -0.289267 -0.390759 0.392155 0.047494 0.236704 0.293388 -0.511937 -0.562838 -0.491977 0.171870 0.379024 -0.404187 -0.257090 -0.170621 -0.524586 -0.523760 -0.526643 0.234954 0.298185 0.269976 0.241627 0.319092 0.269039 0.252763 0.257381 0.234037 0.260054 0.228255 0.263765 0.214257 0.230492 0.225088 0.249166 0.232042 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C C C C C C C C -0.309453 -0.290150 -0.302689 -0.244852 -0.289267 -0.071667 0.392155 0.047494 0.236704 0.293388 -0.276983 -0.264652 0.019625 0.171870 0.379024 -0.135148 -0.004326 0.086760 0.197760 0.184754 0.179653 0.00000 6.24910761e-01 1.03463164e+00 1.14589929e+00 2.52489692e+02 -9.06312877e-01 1.94409521e+02 1.02502196e+00 -1.65300911e+00 1.29120928e+02 -5.8350 -0.0008 -0.0004 0.0005 2.9514 3.3641 8.7763 24.8606 30.0373 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0201 24.8422 29.7879 41.5060 63.0542 65.3442 76.8361 92.7329 106.8675 117.2134 148.1725 154.0962 158.6426 167.1034 203.5692 212.0146 232.7795 247.4791 259.5663 285.8848 315.7642 325.4961 358.0865 370.8158 422.0182 439.9929 515.8558 519.8741 545.8346 586.1632 594.3292 604.0236 621.6194 647.6471 664.9385 715.1648 726.5295 740.9741 763.1222 774.9576 825.3433 855.9808 863.9576 871.3909 876.4873 880.2393 887.3515 927.4451 937.9889 948.4253 984.2659 1020.7089 1033.7566 1037.9400 1047.6838 1094.4104 1110.2794 1112.7864 1114.1643 1132.4256 1147.5814 1152.8361 1158.7416 1171.6273 1176.5266 1200.8841 1219.3476 1240.9294 1266.9777 1301.9589 1348.7705 1360.5757 1363.9251 1390.7592 1415.9813 1434.1426 1436.9200 1441.6196 1451.6439 1458.1480 1458.4356 1462.1628 1476.5818 1483.4515 1485.6641 1487.6096 1495.4600 1558.8232 1594.0987 1597.6139 1604.0754 2973.5786 2976.8416 2982.1219 3004.7815 3070.6176 3083.9647 3085.7382 3088.8559 3122.4556 3125.0029 3129.6639 3148.0370 3177.0741 3219.9789 3235.4375 3267.1191 3568.5692 4.8630 5.7479 4.4690 6.5307 3.8320 2.5766 2.9827 2.8945 3.3803 2.7007 1.1683 1.4192 1.2332 3.5474 3.3232 4.0008 5.6352 5.6815 7.1068 5.5878 3.0370 2.6649 5.9790 5.8588 6.3352 5.2031 3.7088 6.2475 1.7795 3.1576 3.1649 3.7225 4.7291 4.5156 5.5435 3.5502 1.3718 4.3850 4.0879 4.9551 1.3561 3.9822 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