Gaussian 09 GINC-KIMIK2020 CBGUSER 000193682 EM64L-G09RevD.01 22-Oct-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 270.22009999999983 0 1 AuxInfo=1/0/N:22,13,14,21,19,20,15,17,16,18,8,10,9,11,4,5,12,6,7,3,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3/rA:45ONCCCC3C3C3C3C3C3CCCC3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s3;s6;s7;s6;s7;s1;s2;s2;s8;s9;s10;s11;s15s17;s16s18;s12;s21;s4;s4;s5;s5;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15133.inp" -scrdir="/scratch/" chk=000193682.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193682 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 22 3 12 5 13 14 4 6 7 5 23 24 25 26 8 10 9 11 15 27 16 28 17 29 18 30 21 31 32 33 34 35 36 37 38 19 39 20 40 19 41 20 42 43 44 22 45 1.459 1.4427 1.5007 1.4946 1.4938 1.5405 1.5258 1.5295 1.5393 1.1059 1.1121 1.1157 1.1099 1.4052 1.3996 1.4033 1.4007 1.3954 1.0925 1.3968 1.089 1.3997 1.0882 1.3981 1.0926 1.4453 1.114 1.1148 1.1016 1.0996 1.1018 1.1017 1.0997 1.101 1.3997 1.0883 1.3991 1.0883 1.3969 1.0881 1.3978 1.0884 1.0878 1.0878 1.2048 1.0326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 5 13 1 1 1 4 4 6 3 3 3 5 5 23 2 2 2 4 4 25 3 3 8 3 3 9 6 6 15 7 7 16 6 6 17 7 7 18 1 1 1 21 21 31 2 2 2 33 33 34 2 2 2 36 36 37 8 8 19 9 9 20 10 10 19 11 11 20 15 15 17 16 16 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 13 14 14 4 6 7 6 7 7 5 23 24 23 24 24 4 25 26 25 26 26 8 10 10 9 11 11 15 27 27 16 28 28 17 29 29 18 30 30 21 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 39 20 40 40 19 41 41 20 42 42 17 43 43 18 44 44 118.9689 110.2981 111.1881 110.0052 110.9702 108.2773 103.149 113.9802 110.7414 109.1399 111.942 109.8707 109.3379 109.9182 109.9576 105.6187 109.3395 108.4423 113.548 109.2568 110.0658 106.0651 117.964 122.613 119.3964 119.305 121.0041 119.6894 120.3787 119.0088 120.6079 120.0311 120.1325 119.8326 120.1268 120.8024 119.0706 120.0897 119.6108 120.2976 113.7131 110.0126 100.1204 111.4576 111.5028 109.4631 109.0515 114.9619 108.9665 108.3798 106.9738 108.2169 108.9738 114.8656 109.173 108.2952 106.9999 108.2499 120.0328 119.9318 120.0354 120.2001 119.8381 119.9613 120.2839 119.7133 120.0028 120.1753 119.7875 120.037 119.7807 120.0579 120.1614 119.8127 120.0543 120.1325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 A79 A80 12 21 12 21 21 22 21 22 22 45 22 45 6 8 6 8 -1 -1 -2 -2 181.2324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.398 179.6821 179.7596 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 12 12 12 3 3 3 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 1 1 1 6 6 6 7 7 7 1 1 4 4 7 7 1 1 4 4 6 6 3 3 3 23 23 23 24 24 24 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 8 8 39 39 9 9 40 40 10 10 41 41 11 11 42 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 12 12 12 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 4 6 7 21 31 32 4 25 26 4 25 26 33 34 35 33 34 35 36 37 38 36 37 38 5 23 24 5 23 24 5 23 24 8 10 8 10 8 10 9 11 9 11 9 11 2 25 26 2 25 26 2 25 26 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 19 39 19 39 20 40 20 40 19 41 19 41 20 42 20 42 17 43 17 43 18 44 18 44 15 43 15 43 16 44 16 44 -46.3476 79.4525 -164.9688 -69.5015 56.3158 171.481 -162.1045 -43.0602 74.5557 75.5801 -165.3755 -47.7596 61.1155 -60.8028 177.5558 -175.8756 62.206 -59.4354 -176.8967 61.421 -60.3535 60.6186 -61.0637 177.1618 -56.5615 -178.9821 65.5356 -179.1141 58.4653 -57.0169 57.3701 -65.0506 179.4672 38.4612 -143.4294 162.4765 -19.414 -73.1445 104.965 -171.4699 8.9747 69.7496 -109.8058 -56.51 123.9345 143.5127 24.9742 -91.1092 -94.0937 147.3679 31.2844 21.7707 -96.7677 147.1489 178.4783 -2.2984 0.3061 179.5294 -178.3935 1.7645 -0.3101 179.8479 -179.119 1.5872 0.4423 -178.8514 179.2226 -1.2734 -0.3312 179.1729 -0.1673 179.8639 -179.3781 0.6531 -0.1955 -179.9333 179.1004 -0.6374 0.1772 -179.8059 -179.9781 0.0388 -0.0274 179.8384 -179.5281 0.3378 0.031 -179.9334 179.9998 0.0354 -0.164 -179.9194 179.5734 -0.182 -0.0359 179.9285 179.9471 -0.0884 0.2757 -179.9691 -179.5898 0.1655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 270 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= 15931 NPrTT= 80731 LenC2= 14431 LenP2D= 45800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.48D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00314 0.00361 0.00423 0.00448 0.00554 0.00648 0.01085 0.01445 0.01571 0.01934 0.01995 0.02072 0.02083 0.02092 0.02097 0.02098 0.02107 0.02108 0.02110 0.02114 0.02116 0.02118 0.02120 0.02125 0.02143 0.02169 0.02231 0.02881 0.03556 0.03634 0.04126 0.04750 0.05343 0.05833 0.06826 0.06875 0.07117 0.07275 0.07305 0.07594 0.08014 0.08367 0.09137 0.09541 0.10058 0.11121 0.12118 0.12810 0.15204 0.15835 0.15926 0.15992 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16004 0.16018 0.16038 0.16053 0.16096 0.16165 0.16353 0.17513 0.18258 0.18880 0.19934 0.21162 0.21967 0.22001 0.22007 0.22034 0.22280 0.23482 0.24063 0.24687 0.25486 0.25942 0.28163 0.28446 0.28962 0.30350 0.31391 0.31505 0.32055 0.32097 0.32261 0.32584 0.32605 0.32739 0.33079 0.33426 0.33478 0.33493 0.33547 0.33657 0.33717 0.34209 0.34529 0.34619 0.34918 0.35001 0.35006 0.35008 0.35039 0.35066 0.35081 0.35384 0.37750 0.38808 0.41551 0.41626 0.41737 0.41985 0.42051 0.45007 0.45296 0.45578 0.45696 0.45844 0.45912 0.46151 0.46463 0.47773 1.00706 RFO step: Lambda=-8.48222619D-09. 1 2 0.00060892 0.00000019 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.83518 2.78815 2.80758 2.79367 2.79382 2.93898 2.92011 2.92262 2.92017 2.08833 2.09160 2.08980 2.11482 2.68229 2.67432 2.68103 2.67438 2.66143 2.06975 2.66648 2.07251 2.67303 2.06852 2.67317 2.06499 2.78829 2.09481 2.08829 2.08759 2.11645 2.08815 2.08759 2.11758 2.08495 2.67625 2.07110 2.67397 2.07119 2.66808 2.07147 2.66984 2.07156 2.07128 2.07104 2.32953 2.03099 2.05654 1.94933 1.96931 1.94438 1.92984 1.90619 1.81890 1.97305 1.91152 1.91810 1.97989 1.88267 1.91704 1.92605 1.88813 1.86694 1.94859 1.87626 1.95232 1.90572 1.91750 1.86037 2.05815 2.15503 2.06997 2.07775 2.12988 2.07514 2.11028 2.07332 2.09952 2.10705 2.08870 2.08723 2.10625 2.10474 2.07214 2.10124 2.07523 2.10663 2.02691 1.93241 1.79613 1.91264 1.90616 1.88153 1.91426 1.97982 1.91391 1.88353 1.88616 1.88365 1.91186 1.97171 1.92444 1.88712 1.88141 1.88475 2.09647 2.09217 2.09454 2.09727 2.08993 2.09594 2.09903 2.08926 2.09489 2.10256 2.08681 2.09382 2.08433 2.09958 2.09927 2.08305 2.09929 2.10083 3.20709 3.10545 3.13882 3.12788 -0.85242 1.32934 -2.90490 -1.24907 0.94635 2.95288 -2.93786 -0.84814 1.18843 1.13899 -3.05447 -1.01791 0.98856 -1.11875 3.05722 -3.07475 1.10113 -1.00609 -3.09979 1.07861 -1.03205 0.97442 -1.13036 3.04217 -0.95736 -3.09634 1.15791 -3.10066 1.04355 -0.98539 1.03738 -1.10160 -3.13054 0.93137 -2.21995 3.08776 -0.06356 -1.05394 2.07793 -2.94494 0.22766 1.27316 -1.83743 -0.90424 2.26835 2.64177 0.56951 -1.46495 -1.52662 2.68430 0.64985 0.51034 -1.56192 2.68681 -3.14139 -0.01209 0.00944 3.13875 -3.13778 0.01561 -0.00597 -3.13577 -3.10137 0.06163 0.01020 -3.10999 3.10661 -0.04915 -0.00403 3.12340 -0.00612 3.13596 -3.13524 0.00683 -0.00739 -3.13959 3.11281 -0.01938 -0.00079 -3.13931 3.12922 -0.00929 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0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00006 -0.00005 0.00011 -0.00006 -0.00002 0.00010 -0.00002 -0.00007 0.00008 -0.00001 -0.00006 0.00003 0.00008 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00006 -0.00002 0.00004 0.00004 0.00001 -0.00001 0.00007 -0.00002 -0.00002 -0.00002 0.00000 0.00005 0.00004 -0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00002 -0.00010 -0.00012 -0.00020 -0.00007 -0.00013 -0.00014 -0.00016 0.00049 0.00050 0.00048 0.00033 0.00034 0.00032 0.00024 0.00022 0.00019 0.00031 0.00029 0.00026 0.00007 0.00002 0.00004 -0.00006 -0.00012 -0.00009 0.00017 0.00013 0.00015 0.00026 0.00022 0.00024 0.00022 0.00018 0.00020 0.00029 0.00032 0.00018 0.00021 0.00014 0.00017 0.00054 0.00060 0.00059 0.00064 0.00061 0.00066 -0.00017 -0.00019 -0.00015 -0.00020 -0.00022 -0.00018 -0.00018 -0.00020 -0.00015 0.00009 0.00009 0.00006 0.00007 -0.00011 -0.00015 -0.00008 -0.00012 0.00007 0.00005 0.00002 0.00000 -0.00008 -0.00013 -0.00003 -0.00007 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 0.00007 0.00006 0.00001 0.00002 0.00006 0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00004 0.00005 0.00005 0.00002 0.00001 0.00001 0.00000 2.83515 2.78822 2.80755 2.79365 2.79378 2.93904 2.92005 2.92263 2.92018 2.08834 2.09160 2.08981 2.11480 2.68230 2.67432 2.68103 2.67439 2.66142 2.06975 2.66648 2.07251 2.67303 2.06852 2.67317 2.06499 2.78824 2.09482 2.08830 2.08760 2.11644 2.08815 2.08759 2.11756 2.08497 2.67625 2.07109 2.67396 2.07119 2.66807 2.07146 2.66985 2.07156 2.07128 2.07104 2.32953 2.03098 2.05647 1.94939 1.96927 1.94449 1.92979 1.90617 1.81900 1.97303 1.91145 1.91818 1.97988 1.88261 1.91707 1.92612 1.88810 1.86694 1.94859 1.87628 1.95235 1.90572 1.91750 1.86034 2.05811 2.15506 2.06997 2.07774 2.12991 2.07512 2.11029 2.07332 2.09952 2.10706 2.08867 2.08726 2.10625 2.10472 2.07216 2.10124 2.07524 2.10661 2.02689 1.93235 1.79611 1.91269 1.90620 1.88154 1.91424 1.97989 1.91390 1.88351 1.88613 1.88364 1.91191 1.97175 1.92441 1.88711 1.88138 1.88472 2.09646 2.09218 2.09454 2.09727 2.08994 2.09593 2.09903 2.08927 2.09488 2.10256 2.08681 2.09381 2.08434 2.09958 2.09926 2.08305 2.09929 2.10083 3.20708 3.10560 3.13880 3.12778 -0.85253 1.32914 -2.90497 -1.24920 0.94621 2.95272 -2.93737 -0.84764 1.18891 1.13933 -3.05413 -1.01758 0.98879 -1.11853 3.05741 -3.07444 1.10142 -1.00583 -3.09972 1.07863 -1.03200 0.97435 -1.13048 3.04207 -0.95719 -3.09621 1.15806 -3.10039 1.04377 -0.98515 1.03760 -1.10143 -3.13034 0.93166 -2.21963 3.08794 -0.06335 -1.05380 2.07810 -2.94440 0.22825 1.27375 -1.83679 -0.90364 2.26901 2.64160 0.56931 -1.46509 -1.52683 2.68408 0.64967 0.51016 -1.56212 2.68666 -3.14131 -0.01199 0.00950 3.13881 -3.13789 0.01546 -0.00606 -3.13589 -3.10130 0.06168 0.01022 -3.10998 3.10652 -0.04928 -0.00406 3.12333 -0.00611 3.13595 -3.13524 0.00682 -0.00739 -3.13957 3.11284 -0.01935 -0.00076 -3.13929 3.12929 -0.00924 -0.00496 3.13599 -3.13209 0.00886 -0.00087 -3.13845 3.14025 0.00268 -0.00172 -3.13623 3.13044 -0.00408 0.00428 -3.14134 -3.14039 -0.00282 0.00785 -3.14082 -3.13309 0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.002443 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.671388e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 22 3 12 5 13 14 4 6 7 5 23 24 25 26 8 10 9 11 15 27 16 28 17 29 18 30 21 31 32 33 34 35 36 37 38 19 39 20 40 19 41 20 42 43 44 22 45 1.5003 1.4754 1.4857 1.4783 1.4784 1.5552 1.5453 1.5466 1.5453 1.1051 1.1068 1.1059 1.1191 1.4194 1.4152 1.4187 1.4152 1.4084 1.0953 1.411 1.0967 1.4145 1.0946 1.4146 1.0927 1.4755 1.1085 1.1051 1.1047 1.12 1.105 1.1047 1.1206 1.1033 1.4162 1.096 1.415 1.096 1.4119 1.0962 1.4128 1.0962 1.0961 1.0959 1.2327 1.0748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 5 13 1 1 1 4 4 6 3 3 3 5 5 23 2 2 2 4 4 25 3 3 8 3 3 9 6 6 15 7 7 16 6 6 17 7 7 18 1 1 1 21 21 31 2 2 2 33 33 34 2 2 2 36 36 37 8 8 19 9 9 20 10 10 19 11 11 20 15 15 17 16 16 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 13 14 14 4 6 7 6 7 7 5 23 24 23 24 24 4 25 26 25 26 26 8 10 10 9 11 11 15 27 27 16 28 28 17 29 29 18 30 30 21 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 39 20 40 40 19 41 41 20 42 42 17 43 43 18 44 44 117.8311 111.6883 112.8334 111.4048 110.572 109.2167 104.2153 113.0473 109.5219 109.8992 113.4395 107.8691 109.8384 110.3543 108.1816 106.9676 111.6462 107.5017 111.8598 109.1899 109.8648 106.5915 117.9231 123.4741 118.6005 119.0465 122.0334 118.8967 120.9103 118.7925 120.2935 120.7252 119.6739 119.5896 120.6792 120.5927 118.7247 120.392 118.9018 120.7012 116.1333 110.7188 102.9106 109.5863 109.215 107.8038 109.6788 113.4351 109.6592 107.9183 108.0688 107.925 109.5417 112.9708 110.2622 108.1238 107.7969 107.9881 120.1191 119.8726 120.0083 120.165 119.7444 120.0884 120.2655 119.7057 120.0286 120.468 119.5651 119.9668 119.4232 120.2973 120.2791 119.3498 120.2803 120.3687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 12 21 12 21 22 21 22 45 22 6 8 6 -1 -1 -2 183.7525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.9295 179.8413 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 12 12 12 3 3 3 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 1 1 1 6 6 6 7 7 7 1 1 4 4 7 7 1 1 4 4 6 6 3 3 3 23 23 23 24 24 24 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 8 8 39 39 9 9 40 40 10 10 41 41 11 11 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 12 12 12 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 4 6 7 21 31 32 4 25 26 4 25 26 33 34 35 33 34 35 36 37 38 36 37 38 5 23 24 5 23 24 5 23 24 8 10 8 10 8 10 9 11 9 11 9 11 2 25 26 2 25 26 2 25 26 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 19 39 19 39 20 40 20 40 19 41 19 41 20 42 20 42 17 43 17 43 18 44 18 44 15 43 15 43 16 44 16 -48.8398 76.1655 -166.4387 -71.5664 54.2217 169.1877 -168.3269 -48.5947 68.0918 65.2596 -175.0082 -58.3217 56.6401 -64.0998 175.1657 -176.1702 63.0898 -57.6446 -177.6051 61.8001 -59.1318 55.83 -64.7648 174.3033 -54.8529 -177.4073 66.3433 -177.6546 59.791 -56.4585 59.4373 -63.1171 -179.3666 53.3637 -127.1935 176.9156 -3.6416 -60.386 119.0568 -168.7325 13.0439 72.9467 -105.2769 -51.8093 129.9671 151.3622 32.6304 -83.9352 -87.4691 153.799 37.2334 29.2404 -89.4915 153.9429 -179.9886 -0.6925 0.5408 179.8369 -179.7815 0.8943 -0.3423 -179.6665 -177.6955 3.531 0.5844 -178.1891 177.9955 -2.8161 -0.2307 178.9577 -0.3504 179.677 -179.636 0.3914 -0.4236 -179.8851 178.3509 -1.1106 -0.0454 -179.8691 179.2913 -0.5325 -0.2849 179.6779 -179.4586 0.5042 -0.0467 -179.8162 179.9259 0.1563 -0.0969 -179.6919 179.3627 -0.2322 0.2427 -179.9877 -179.9341 -0.1645 0.4491 -179.9563 -179.5135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 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7.433774 5.488508 6.148738 6.068863 6.193772 3.942897 6.238663 3.443496 7.162561 3.448358 7.511770 7.853023 7.889422 7.230492 2.183400 8.043267 2.182375 8.080550 1.095946 8.447378 9.385220 6.011155 7.234659 6.035910 5.296655 5.761088 4.345378 7.454122 4.355526 7.804447 7.827648 7.825357 7.414099 8.932328 8.956445 7.429584 7.923507 7.542450 2.517096 8.886332 2.514455 8.943413 0.000000 4.653487 7.013461 5.073075 5.574592 6.641661 4.347525 6.456290 4.367353 7.303034 4.322559 7.166019 3.781545 8.067731 7.687289 4.366398 8.624262 4.324168 8.508428 4.346438 9.168317 2.307069 1.074754 6.198657 4.878164 6.486000 7.595739 4.843281 7.082506 4.768541 6.821936 4.276856 4.253681 7.804838 8.982969 8.461117 8.126107 8.596349 7.109884 4.847681 9.352627 4.779820 9.163487 4.817922 10.231490 0.000000 0.3063578 0.2460074 0.1777360 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= 257 257 258 258 258 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 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= 15931 NPrTT= 80731 LenC2= 14354 LenP2D= 45481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.31D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 261 261 261 261 261 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -904.188964921740 -904.322229790157 -0.133264868417 -904.523280936004 -0.201051145847 -904.516927987503 0.006352948501 -904.537225224729 -0.020297237226 -904.539635425276 -0.002410200547 -904.539731347058 -0.000095921782 -904.539739824169 -0.000008477112 -904.539869824529 -0.000130000360 -904.539870118341 -0.000000293812 -904.539870213148 -0.000000094808 -904.539870444134 -0.000000230985 -904.539870460066 -0.000000015932 -904.539870460947 -0.000000000882 -904.539870461070 -0.000000000122 -904.539870461024 0.000000000046 -904.539870461 16 9.006711493838e+02 -5.691189119785e+03 2.092189608294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.33446893e-01 -3.38713323e-02 -4.95334296e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007132966 0.008948819 0.012114374 0.013910422 0.012219994 0.001679253 -0.003124420 0.003971547 -0.002374622 -0.001845894 -0.000135479 -0.006656334 -0.001823009 -0.011464735 0.003908990 0.005415163 0.000490395 -0.001129232 -0.001567380 -0.005244245 -0.004090944 0.001158913 0.002662282 0.007705908 -0.001554725 -0.000181773 -0.004754726 0.002522138 0.000381977 -0.005047267 0.003244668 -0.006947266 0.008201481 0.017493690 -0.002359296 0.009382412 -0.010155394 -0.011159377 -0.000746005 -0.010524617 -0.012630048 0.004641403 -0.003168629 0.001112399 0.007831808 -0.001829123 0.006595666 -0.007032760 -0.002702332 -0.000422118 -0.009225799 0.003589828 0.002361520 0.006914692 -0.010318761 -0.000323661 -0.002288712 0.003077717 0.009955119 0.003345086 0.032714015 0.008717138 0.006455463 -0.016155339 -0.011663418 -0.003245111 -0.000851669 0.001334815 0.002119038 0.003050152 0.002639437 0.001469054 0.000010624 -0.001863300 -0.006621508 0.003646766 0.001801575 -0.002281876 0.000463771 0.000023482 0.000833654 -0.002654118 -0.000673092 -0.003888317 0.002594055 -0.000883053 -0.003333899 -0.000784939 -0.000006337 -0.001109842 -0.002391721 -0.003403748 0.003331307 -0.001232805 -0.006859613 -0.007119456 -0.000504787 0.000773162 0.002313410 0.005317973 0.009025681 -0.001706580 0.001386733 -0.001435473 -0.001745148 0.001491611 -0.001661839 -0.000561690 0.006354759 0.009067881 0.000800799 -0.001789091 0.000923182 -0.001027769 -0.003360461 0.000225278 0.004035663 -0.000968737 0.004077855 -0.003231376 -0.002114043 -0.000150021 -0.005170873 0.002404164 0.000922409 0.004617467 -0.005632084 0.000102804 -0.001192973 0.001407331 0.005363020 0.001463146 -0.031333381 -0.014229545 -0.007581589 0.032714015 0.006778808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -904.553093872497 -904.553131645920 -0.000037773423 -904.553188449352 -0.000056803432 -904.553187150131 0.000001299221 -904.553189374678 -0.000002224547 -904.553189555819 -0.000000181141 -904.553189685800 -0.000000129981 -904.553189702350 -0.000000016550 -904.553189702636 -0.000000000286 -904.553189702714 -0.000000000077 -904.553189702706 0.000000000007 -904.553189703 11 8.997094267413e+02 -5.640529456590e+03 2.067386721311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767176 -13.988778 -9.969693 -9.965603 -9.913376 -9.910262 -9.909326 -9.909221 -9.908225 -9.908011 -9.902655 -9.902310 -9.901616 -9.901117 -9.900999 -9.900825 -9.900373 -9.900240 -9.899354 -9.897242 -9.895864 -9.894880 -0.932365 -0.833046 -0.780060 -0.767540 -0.727878 -0.694091 -0.676186 -0.670116 -0.667269 -0.665157 -0.634017 -0.632373 -0.605703 -0.566803 -0.543606 -0.537131 -0.533287 -0.516038 -0.502157 -0.476597 -0.464502 -0.460725 -0.438486 -0.431579 -0.422146 -0.417556 -0.405125 -0.402452 -0.398507 -0.392616 -0.387357 -0.376139 -0.373498 -0.370996 -0.367004 -0.364760 -0.355542 -0.342438 -0.322898 -0.321352 -0.318467 -0.316076 -0.311800 -0.304040 -0.301921 -0.296591 -0.290987 -0.288560 -0.265409 -0.244649 -0.233119 -0.228412 -0.219818 -0.218934 -0.213205 -0.206724 -0.160238 -0.042271 -0.035426 -0.034101 -0.026947 -0.007112 0.014770 0.066715 0.071250 0.083142 0.095780 0.096538 0.098423 0.104428 0.105704 0.111795 0.115712 0.117228 0.130900 0.131601 0.135512 0.138004 0.141986 0.145080 0.148711 0.152107 0.158431 0.161403 0.163382 0.169057 0.172356 0.176231 0.179057 0.186305 0.190089 0.199294 0.204112 0.211356 0.214584 0.215564 0.220788 0.224339 0.230335 0.237057 0.247363 0.254207 0.256233 0.263625 0.267564 0.274748 0.278447 0.281388 0.283114 0.287292 0.290713 0.297442 0.301964 0.309888 0.313650 0.331049 0.333435 0.341624 0.344567 0.350111 0.354212 0.358245 0.363541 0.369102 0.370916 0.372357 0.374963 0.378145 0.381533 0.388176 0.401735 0.405323 0.414443 0.415285 0.424210 0.429189 0.430615 0.438427 0.445826 0.460683 0.462730 0.464538 0.472784 0.477376 0.484057 0.487087 0.503352 0.508738 0.516436 0.527406 0.541648 0.556933 0.564341 0.574935 0.591489 0.598265 0.605472 0.619328 0.625447 0.635785 0.639666 0.640168 0.655345 0.662675 0.666977 0.675285 0.688389 0.715832 0.729185 0.749502 0.774162 0.804786 0.844857 0.851659 0.859573 0.866912 0.877574 0.901732 0.913084 0.920947 0.921912 0.933124 0.944178 0.948661 0.954215 0.971677 0.974721 0.988226 1.014898 1.027024 1.030762 1.048275 1.055615 1.057186 1.062158 1.092038 1.096685 1.108630 1.118401 1.136578 1.140632 1.144337 1.163817 1.167839 1.185186 1.207486 1.218526 1.250738 1.266499 1.273150 1.287644 1.309468 1.330521 1.341820 1.366777 1.429171 1.452529 1.494651 1.522521 1.534950 1.577417 1.827007 22.310693 22.358976 22.401676 22.529789 22.558438 22.565288 22.568729 22.579859 22.597992 22.604728 22.620194 22.658195 22.669551 22.687127 22.697559 22.704342 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13242 0.85929 0.94255 0.94276 1.34661 0.95085 1.10077 0.48826 0.18132 0.35325 1.15942 0.83089 0.83356 0.73865 0.97924 1.12664 0.89483 0.16323 0.32651 0.03925 1.17449 0.81358 0.73255 0.64705 0.89621 0.82894 0.77495 0.03200 0.00931 0.01602 1.17426 0.81406 0.71988 0.67810 0.86292 0.92922 0.88112 0.08001 0.21072 0.18599 1.17433 0.81411 0.72643 0.65974 0.85584 0.86666 0.90418 0.07571 0.15829 0.14867 1.17440 0.81383 0.75170 0.43617 0.88894 0.78344 0.91090 -0.15174 0.17797 -0.22696 1.17440 0.81385 0.75152 0.44616 0.80463 0.88674 0.89000 0.13139 -0.16091 -0.12336 1.17438 0.81398 0.75373 0.55326 0.92160 0.76145 0.93026 0.00579 0.21461 0.21439 1.17437 0.81400 0.75065 0.55031 0.80987 0.91300 0.89542 0.21639 0.02636 0.24300 1.17436 0.81400 0.74925 0.57024 0.92825 0.77532 0.91663 0.05196 0.24968 0.18287 1.17438 0.81401 0.75091 0.56274 0.78725 0.93738 0.89111 0.20173 0.11073 0.18328 1.17433 0.81417 0.74251 0.65998 0.90650 0.72683 0.98940 0.13456 0.07227 0.20757 1.17431 0.81431 0.73469 0.68198 0.81678 0.93105 0.92379 0.11519 0.21523 0.20875 1.17429 0.81433 0.73342 0.69400 0.94534 0.92975 0.80026 0.22371 0.21884 0.09405 1.17441 0.81412 0.75381 0.53873 0.92760 0.76834 0.91128 0.05552 0.23551 0.06028 1.17441 0.81412 0.75423 0.53102 0.79476 0.92471 0.88592 0.18453 0.09909 0.07617 1.17440 0.81409 0.75215 0.54254 0.91496 0.77049 0.92122 0.00213 0.23681 0.12460 1.17442 0.81413 0.75383 0.52970 0.79697 0.91099 0.89551 0.23293 -0.03567 0.15499 1.17442 0.81414 0.75496 0.54430 0.93535 0.76515 0.90054 0.13463 0.22615 -0.00287 1.17442 0.81416 0.75446 0.53948 0.79534 0.93023 0.87733 0.19598 0.12067 0.04491 1.17458 0.81401 0.76389 0.26427 0.91433 0.82811 0.79005 -0.07422 0.12385 0.14683 1.17454 0.81412 0.74038 0.57756 0.92809 0.81014 0.81076 0.16926 0.21966 0.24913 0.51551 0.24733 0.51149 0.25241 0.51520 0.24926 0.51087 0.27853 0.51438 0.22902 0.51600 0.24010 0.52009 0.23455 0.51236 0.20981 0.50835 0.23938 0.50870 0.25392 0.51385 0.26212 0.50877 0.30133 0.51322 0.26581 0.51324 0.26594 0.50820 0.30277 0.51673 0.24173 0.51634 0.26026 0.51638 0.26052 0.51663 0.26184 0.51647 0.26056 0.51619 0.25818 0.51615 0.25827 0.49905 0.22553 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 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.298073 -0.092227 0.074896 -0.536292 -0.383968 0.441346 0.385579 -0.343451 -0.393371 -0.412562 -0.413524 -0.428141 -0.616071 -0.627975 -0.239618 -0.238955 -0.253381 -0.227789 -0.246788 -0.246994 0.254307 -0.493632 0.237159 0.236101 0.235541 0.210600 0.256602 0.243899 0.245362 0.277835 0.252276 0.237375 0.224036 0.189897 0.220965 0.220816 0.189027 0.241540 0.223400 0.223102 0.221532 0.222969 0.225637 0.225586 0.275422 0.00000 2.91568836e-01 -1.03195993e-03 -5.25213746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7411 -0.0026 -1.3350 1.5269 -119.0788 -129.5153 -124.2742 1.2135 2.6119 0.7865 5.2106 -5.2258 0.0152 1.2135 2.6119 0.7865 -63.0480 34.5872 15.4852 -2.2683 -27.9585 1.9345 0.1055 0.6179 14.3852 0.9043 -4209.8995 -3128.7251 -1464.9221 -55.1769 106.3327 73.8706 -290.8647 165.4871 -251.9869 -1263.3267 -949.0500 -787.0751 -45.1851 81.4008 -16.7165 0 -904.5531897 5.723E-9 6.587E-6 3.8739596,-3.8852707,0.0113111,0.9021791,1.9418837,0.584742 C01 [X(C20H23N1O1)] 0.2915688 -0.001032 -0.5252137 @ -0.000005442 0.000020150 -0.000011878 0.000006170 -0.000003261 -0.000004591 -0.000023737 0.000001023 0.000030287 0.000010255 -0.000009286 -0.000007146 0.000003060 -0.000001820 -0.000007503 0.000015545 -0.000010389 -0.000001192 0.000005299 0.000003183 -0.000011256 -0.000003810 0.000004086 0.000002180 0.000000796 0.000005244 0.000005187 -0.000004208 0.000000920 0.000000059 0.000005404 0.000002358 0.000001779 -0.000020754 -0.000034273 -0.000011239 -0.000001128 0.000004896 -0.000004699 0.000003395 0.000007543 0.000009724 0.000001549 0.000002942 0.000000762 0.000004375 -0.000001545 0.000004815 0.000000259 0.000003254 0.000001170 0.000002211 -0.000005377 0.000002948 0.000002249 0.000004811 0.000001062 0.000001553 -0.000001222 -0.000001238 0.000007194 0.000008337 0.000000761 -0.000002410 0.000006421 0.000000038 -0.000004435 0.000003738 0.000000475 -0.000000493 -0.000000844 -0.000000806 0.000000588 0.000001626 0.000000525 -0.000000298 -0.000004633 0.000001156 0.000001649 -0.000000579 -0.000000004 0.000001203 -0.000001338 0.000002522 0.000000102 0.000004508 0.000000186 -0.000000363 0.000000910 0.000001495 0.000001090 0.000003217 -0.000004721 0.000003100 0.000000851 -0.000000285 -0.000002500 -0.000004854 0.000000319 -0.000000863 -0.000008363 0.000002289 -0.000003076 -0.000002994 -0.000002298 -0.000004163 0.000000121 -0.000003871 -0.000003880 -0.000004687 -0.000001129 -0.000005025 -0.000000870 -0.000001875 0.000001095 0.000003467 -0.000000034 0.000002734 0.000000421 0.000003929 -0.000001774 0.000004583 0.000001486 0.000002717 -0.000002737 0.000000499 0.000000276 0.000002586 0.000000770 0.000003968 -0.000002343 0.000002758 0.000000522 0.000000218 -0.000003419 270.22009999999983 AuxInfo=1/0/N:22,13,14,21,19,20,15,17,16,18,8,10,9,11,4,5,12,6,7,3,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3/rA:45ONCCCC3C3C3C3C3C3CCCC3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s3;s6;s7;s6;s7;s1;s2;s2;s8;s9;s10;s11;s15s17;s16s18;s12;s21;s4;s4;s5;s5;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000193682 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:22,13,14,21,19,20,15,17,16,18,8,10,9,11,4,5,12,6,7,3,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3/rA:45ONCCCC3C3C3C3C3C3CCCC3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s3;s6;s7;s6;s7;s1;s2;s2;s8;s9;s10;s11;s15s17;s16s18;s12;s21;s4;s4;s5;s5;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14900.inp" -scrdir="/scratch/" chk=000193682-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 000193682 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000186 0.000055 0.090594 0.025794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.640530e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1768.8801731690 266 620 266 79 79 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 0 270.22009999999983 AuxInfo=1/0/N:22,13,14,21,19,20,15,17,16,18,8,10,9,11,4,5,12,6,7,3,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3/rA:45ONCCCC3C3C3C3C3C3CCCC3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s3;s6;s7;s6;s7;s1;s2;s2;s8;s9;s10;s11;s15s17;s16s18;s12;s21;s4;s4;s5;s5;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.105006 0.000000 1.500314 3.841431 0.000000 2.511874 2.507783 1.555239 0.000000 2.994095 1.485706 2.592032 1.545286 0.000000 2.482920 5.038778 1.545254 2.586169 3.969932 0.000000 2.404675 4.505016 1.546583 2.533424 3.041669 2.531124 0.000000 2.961377 6.292153 2.541011 3.892434 5.127935 1.419405 3.061501 0.000000 3.737869 5.209291 2.556440 3.195520 3.832785 3.007685 1.418737 3.516376 0.000000 3.656889 5.271605 2.608238 2.946520 4.488583 1.415190 3.648419 2.437341 3.771079 0.000000 2.694556 4.961937 2.591653 3.528450 3.502080 3.709506 1.415221 3.933795 2.440525 4.959952 0.000000 1.475428 4.016366 2.548479 2.967388 3.391450 3.193571 3.788493 3.759816 5.048148 3.999132 4.114880 0.000000 4.927056 1.478345 4.949554 3.819055 2.452796 6.291913 5.394062 7.442713 6.180813 6.673993 5.504411 4.804032 0.000000 5.190396 1.478425 4.563343 3.032387 2.469368 5.525687 5.171933 6.893860 5.524658 5.426904 5.860417 5.160073 2.442653 0.000000 4.291634 7.474255 3.852362 5.045533 6.398967 2.460083 4.374082 1.408368 4.562346 2.820560 5.276554 4.865824 8.700908 7.946374 0.000000 4.853250 6.171494 3.864209 4.461005 4.796777 4.354527 2.459569 4.629674 1.411041 5.127274 2.823698 6.246684 6.949277 6.453589 5.583846 0.000000 4.803168 6.641329 3.900361 4.360063 5.902569 2.458933 4.806150 2.816550 4.762254 1.414507 6.084299 5.058449 8.057302 6.715220 2.442055 6.003656 0.000000 4.103930 5.969459 3.887816 4.708057 4.541202 4.864748 2.455507 4.950836 2.816547 6.055473 1.414582 5.521089 6.361017 6.748809 6.177487 2.440907 7.097266 0.000000 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3.497860 4.143358 4.185820 2.842917 4.467531 2.708238 3.926587 3.003152 5.145365 5.507186 4.172464 5.727294 5.163143 6.169983 3.197333 4.026647 1.777696 0.000000 2.480588 2.102023 2.646626 2.175845 1.105877 4.137774 3.041999 5.085816 4.138597 4.917766 3.111282 2.877375 2.583476 3.399092 6.431386 5.031088 6.303998 4.230356 6.958043 5.074864 4.241361 5.436787 3.060196 2.694127 0.000000 3.655925 2.167460 3.049505 2.194446 1.119114 4.431664 2.945051 5.528004 3.456005 4.982291 3.295912 4.342220 2.810223 2.753186 6.810431 4.162288 6.378519 4.034888 7.180288 4.420500 5.514755 6.614780 2.404295 3.059296 1.783863 0.000000 2.727904 6.481694 2.701191 4.227743 5.213010 2.170678 2.879790 1.095264 3.553776 3.426040 3.369020 3.727809 7.472998 7.255941 2.176993 4.476575 3.911784 4.326646 3.442218 4.812089 3.736741 4.224184 4.635988 4.613804 4.966855 5.552481 0.000000 4.144656 5.327070 2.742687 3.157126 4.105381 2.760299 2.180877 3.438546 1.096724 3.124494 3.435451 5.281589 6.475182 5.408718 4.264890 2.173045 4.014828 3.912996 4.516121 3.439996 5.721746 6.398769 2.575336 3.999570 4.613628 3.838400 3.799070 0.000000 3.981050 4.620953 2.845824 2.565277 4.068391 2.185795 3.940903 3.438175 4.016861 1.094613 5.280849 4.171723 6.080128 4.561351 3.914938 5.377938 2.165012 6.378992 3.432705 6.427547 3.974919 4.280831 2.253958 2.303740 4.692452 4.579656 4.341123 3.303749 0.000000 2.276941 4.870456 2.786865 3.717444 3.522126 3.991252 2.166056 4.162446 3.427150 5.302068 1.092746 3.549627 5.261845 5.986061 5.537605 3.916359 6.443369 2.184849 6.548452 3.447314 4.720483 5.830226 4.401584 4.492209 2.816183 3.561479 3.487002 4.333273 5.627551 0.000000 2.136111 3.081145 2.796728 2.587501 2.790594 3.620893 4.081166 4.493641 5.254468 4.169967 4.497176 1.108526 3.896418 4.225801 5.596391 6.474183 5.344951 5.878853 5.965737 6.744474 2.121920 3.245261 3.647516 2.124666 2.434549 3.864220 4.597132 5.414912 4.046522 4.008176 0.000000 2.031421 4.561054 3.405571 3.891323 3.993479 4.139560 4.394163 4.479344 5.753680 5.055894 4.379850 1.105076 5.050030 5.856787 5.582851 6.827026 6.061308 5.718130 6.292942 6.818450 2.114606 3.222789 4.971104 3.715573 3.221371 4.892488 4.217282 6.133668 5.273438 3.576944 1.788611 0.000000 4.544476 2.122685 4.891739 4.043219 2.676880 6.291230 5.335558 7.301265 6.321114 6.856495 5.230051 4.353937 1.104706 3.397854 8.602000 7.079938 8.232790 6.130890 9.020442 7.000083 5.656655 6.788000 4.789090 4.153318 2.325950 3.156123 7.199771 6.742383 6.409153 4.784209 3.555395 4.376354 0.000000 5.469153 2.181018 5.361443 4.276304 2.799526 6.769400 5.504578 7.899420 6.142582 7.200230 5.504317 5.597525 1.119977 2.781768 9.193421 6.707221 8.603974 6.134109 9.511847 6.706831 6.867217 7.984707 4.643803 4.614222 2.996866 2.697627 7.876389 6.510988 6.612823 5.384551 4.787316 5.833994 1.798897 0.000000 5.800087 2.122659 5.842359 4.612409 3.406980 7.087759 6.416576 8.284321 7.174742 7.327392 6.587548 5.462927 1.105001 2.674850 9.486281 7.982515 8.667072 7.465300 9.662431 8.119261 6.542567 7.537328 5.099855 4.511916 3.593303 3.821566 8.381197 7.381064 6.641320 6.315813 4.458113 5.689971 1.788470 1.799210 0.000000 6.033284 2.121017 5.531072 4.000208 3.418388 6.437161 6.235503 7.812988 6.624086 6.240354 6.884753 5.790166 2.658698 1.104703 8.821543 7.555677 7.466226 7.791147 8.675220 8.099081 6.537623 7.340737 4.024474 3.759172 4.213061 3.772500 8.201352 6.478077 5.317008 6.926333 4.760879 6.423189 3.657897 3.087974 2.411905 0.000000 5.705992 2.175893 4.948899 3.500667 2.795649 5.971669 5.239296 7.310738 5.389929 5.927647 5.864634 5.915426 2.788620 1.120573 8.390804 6.115605 7.219137 6.543551 8.356915 6.659822 6.825090 7.741938 3.249591 3.766926 3.763419 2.609871 7.625420 5.318397 5.091127 6.129460 5.068833 6.588707 3.804911 2.662157 3.128466 1.801723 0.000000 5.045438 2.129044 4.216548 2.674111 2.726015 4.911278 4.971253 6.321981 5.197671 4.587942 5.891382 5.019256 3.400157 1.103310 7.248418 6.250414 5.799026 6.843083 7.031229 7.005004 5.613472 6.359294 2.419542 2.497181 3.741174 3.096885 6.828249 4.883032 3.634569 6.107810 4.161069 5.872151 4.230960 3.810277 3.661659 1.784017 1.799052 0.000000 4.962240 8.427002 4.714007 6.019553 7.298617 3.449854 5.064007 2.173076 5.257073 3.916523 5.773482 5.559583 9.593633 8.971638 1.095978 6.109970 3.436852 6.554818 2.181592 6.715149 4.926054 4.765884 6.182501 6.155239 7.229688 7.680909 2.506740 5.073180 5.010912 5.990090 6.401546 6.130390 9.417712 10.071356 10.407555 9.857950 9.399973 8.309187 0.000000 5.842258 6.899839 4.729980 5.201274 5.609905 5.020095 3.448885 5.287377 2.174140 5.580915 3.919683 7.199610 7.719915 6.983901 6.054403 1.096026 6.311863 3.436699 6.533103 2.181407 7.859077 8.629030 4.675415 6.212779 5.972846 4.913420 5.256973 2.496428 5.790873 5.012299 7.387957 7.842270 7.955205 7.418200 8.713761 8.070957 6.548028 6.710395 6.561758 0.000000 5.735094 7.075817 4.782630 4.974632 6.510169 3.447725 5.717651 3.912707 5.562774 2.176960 7.046269 5.856488 8.533119 6.952926 3.437861 6.780718 1.096173 8.042350 2.178078 7.936256 5.104573 4.817538 4.648428 4.662662 7.025694 6.988362 5.007926 4.695219 2.483811 7.428188 6.005693 6.890726 8.809247 9.095683 9.045454 7.607083 7.468969 5.947167 4.346355 6.979501 0.000000 4.710865 6.575150 4.765176 5.575752 5.217025 5.795861 3.444406 5.784120 3.912736 7.045861 2.175550 6.053438 6.755923 7.463489 7.008220 3.436424 8.085312 1.096224 8.075928 2.178298 7.170803 8.223375 5.899785 6.557940 4.740052 4.719503 5.030545 5.009127 7.382505 2.513439 6.441752 6.061783 6.399302 6.473614 7.854189 8.459401 7.246163 7.670710 7.288361 4.346116 9.057289 0.000000 6.122114 8.670733 5.488147 6.306837 7.811445 3.944255 6.162853 3.441768 6.075910 3.445304 7.256792 6.420864 10.035000 8.857366 2.184772 7.102704 2.180679 8.133184 1.096072 8.074366 5.512800 5.044028 6.194393 6.180439 8.048600 8.255941 4.349868 5.443691 4.335889 7.588161 6.968790 7.250663 10.088220 10.581998 10.690128 9.622531 9.343910 7.968655 2.517294 7.330127 2.513102 9.039853 0.000000 6.066473 7.433774 5.488508 6.148738 6.068863 6.193772 3.942896 6.238663 3.443497 7.162561 3.448358 7.511770 7.853023 7.889422 7.230492 2.183400 8.043267 2.182375 8.080550 1.095946 8.447378 9.385219 6.011155 7.234659 6.035910 5.296655 5.761088 4.345378 7.454122 4.355526 7.804447 7.827649 7.825358 7.414099 8.932328 8.956446 7.429584 7.923507 7.542450 2.517096 8.886332 2.514455 8.943413 0.000000 4.653488 7.013461 5.073075 5.574592 6.641661 4.347525 6.456291 4.367353 7.303034 4.322560 7.166020 3.781545 8.067731 7.687290 4.366398 8.624262 4.324168 8.508428 4.346438 9.168318 2.307069 1.074754 6.198657 4.878163 6.486000 7.595740 4.843281 7.082506 4.768541 6.821936 4.276856 4.253681 7.804838 8.982969 8.461117 8.126107 8.596349 7.109884 4.847682 9.352628 4.779821 9.163487 4.817921 10.231490 0.000000 C20H23NO 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 0 270.22009999999983 AuxInfo=1/0/N:22,13,14,21,19,20,15,17,16,18,8,10,9,11,4,5,12,6,7,3,2,1/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3/rA:45ONCCCC3C3C3C3C3C3CCCC3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s3;s6;s7;s6;s7;s1;s2;s2;s8;s9;s10;s11;s15s17;s16s18;s12;s21;s4;s4;s5;s5;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3063578 0.2460074 0.1777360 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= 15931 NPrTT= 80731 LenC2= 14354 LenP2D= 45481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.31D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 260 261 261 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -904.223573238474 -904.344942284248 -0.121369045773 -904.532495206917 -0.187552922669 -904.529947990149 0.002547216768 -904.550803824022 -0.020855833873 -904.553000001787 -0.002196177765 -904.553135737266 -0.000135735479 -904.553146899221 -0.000011161955 -904.553234460003 -0.000087560782 -904.553234305460 0.000000154543 -904.553235104083 -0.000000798622 -904.553235317568 -0.000000213485 -904.553235345650 -0.000000028082 -904.553235346644 -0.000000000995 -904.553235346687 -0.000000000043 -904.553235346665 0.000000000021 -904.553235347 16 8.997091328428e+02 -5.640529147482e+03 2.067386606124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063431. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 3.37D+02 7.82D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.46D+02 2.63D+00. 135 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.04D+00 1.15D-01. 135 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.78D-04 1.44D-03. 80 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.23D-08 1.15D-05. 3 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 3.06D-12 2.15D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.63D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 626 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.789 -21.560 221.255 17.202 -9.868 188.522 393.162 -52.425 377.477 50.426 -40.150 381.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5504.800S 2017-10-22T07:11:02.000+02:00 -18.76719 -13.98876 -9.96970 -9.96562 -9.91336 -9.91026 -9.90933 -9.90926 -9.90822 -9.90801 -9.90266 -9.90231 -9.90161 -9.90112 -9.90103 -9.90083 -9.90037 -9.90024 -9.89935 -9.89723 -9.89586 -9.89488 -0.93237 -0.83304 -0.78006 -0.76754 -0.72788 -0.69410 -0.67618 -0.67012 -0.66727 -0.66516 -0.63401 -0.63238 -0.60570 -0.56680 -0.54361 -0.53713 -0.53329 -0.51603 -0.50216 -0.47661 -0.46450 -0.46073 -0.43849 -0.43158 -0.42215 -0.41756 -0.40513 -0.40245 -0.39851 -0.39262 -0.38736 -0.37614 -0.37350 -0.37099 -0.36701 -0.36476 -0.35554 -0.34243 -0.32289 -0.32135 -0.31846 -0.31608 -0.31180 -0.30404 -0.30192 -0.29659 -0.29099 -0.28856 -0.26541 -0.24467 -0.23314 -0.22841 -0.21981 -0.21894 -0.21321 -0.20672 -0.16023 -0.04229 -0.03542 -0.03411 -0.02695 -0.00713 0.01475 0.06672 0.07125 0.08314 0.09578 0.09653 0.09842 0.10443 0.10570 0.11180 0.11570 0.11721 0.13090 0.13161 0.13550 0.13801 0.14198 0.14508 0.14871 0.15210 0.15843 0.16139 0.16338 0.16907 0.17236 0.17623 0.17905 0.18629 0.19009 0.19929 0.20411 0.21135 0.21458 0.21555 0.22077 0.22434 0.23031 0.23706 0.24736 0.25419 0.25623 0.26362 0.26756 0.27473 0.27844 0.28137 0.28310 0.28728 0.29069 0.29744 0.30197 0.30988 0.31363 0.33105 0.33344 0.34163 0.34454 0.35011 0.35422 0.35825 0.36352 0.36909 0.37090 0.37236 0.37495 0.37812 0.38152 0.38815 0.40170 0.40531 0.41443 0.41529 0.42419 0.42916 0.43061 0.43841 0.44582 0.46069 0.46273 0.46454 0.47279 0.47736 0.48403 0.48707 0.50335 0.50873 0.51644 0.52740 0.54166 0.55682 0.56433 0.57495 0.59150 0.59826 0.60546 0.61933 0.62545 0.63578 0.63967 0.64019 0.65534 0.66268 0.66703 0.67530 0.68839 0.71584 0.72919 0.74950 0.77416 0.80479 0.84486 0.85165 0.85956 0.86691 0.87756 0.90172 0.91307 0.92094 0.92192 0.93312 0.94418 0.94866 0.95420 0.97167 0.97472 0.98823 1.01489 1.02702 1.03077 1.04827 1.05562 1.05720 1.06215 1.09203 1.09667 1.10863 1.11840 1.13658 1.14062 1.14433 1.16382 1.16784 1.18520 1.20749 1.21853 1.25074 1.26649 1.27315 1.28764 1.30946 1.33052 1.34181 1.36678 1.42916 1.45251 1.49463 1.52252 1.53495 1.57740 1.82698 22.31069 22.35895 22.40167 22.52979 22.55844 22.56529 22.56873 22.57986 22.59799 22.60472 22.62020 22.65819 22.66955 22.68713 22.69756 22.70434 22.74099 22.77328 22.78863 22.79529 31.54035 41.59128 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 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.297953 -0.092350 0.074485 -0.536190 -0.383542 0.441530 0.385361 -0.343605 -0.393098 -0.412546 -0.413563 -0.428269 -0.616098 -0.627925 -0.239594 -0.238954 -0.253409 -0.227825 -0.246796 -0.246990 0.254245 -0.493590 0.237155 0.236096 0.235407 0.210539 0.256647 0.243908 0.245388 0.277877 0.252287 0.237425 0.224025 0.189902 0.220985 0.220792 0.189005 0.241532 0.223395 0.223093 0.221547 0.222995 0.225646 0.225594 0.275435 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C C C C C C C C C C C C -0.297953 -0.092350 0.074485 -0.062940 0.062405 0.441530 0.385361 -0.086958 -0.149190 -0.167158 -0.135686 0.061444 0.018814 0.023405 -0.016199 -0.015862 -0.031862 -0.004831 -0.021150 -0.021397 0.254245 -0.218154 0.00000 -3.36111615e-01 -1.45559472e-01 4.75791368e-01 2.33788934e+02 -2.15598086e+01 2.21255291e+02 1.72019955e+01 -9.86826325e+00 1.88521872e+02 -8.7831 -5.5947 -0.0009 -0.0008 -0.0007 7.1022 12.4432 33.3316 43.4916 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 10.1093 33.2422 43.4597 48.7338 53.6617 58.1707 64.1828 67.7330 125.0948 140.3097 161.0103 198.1178 213.8617 220.5085 236.1194 243.3460 264.2001 282.9429 287.0129 315.9346 320.9970 347.0546 355.0035 399.8823 403.3369 410.3925 426.5929 469.4056 503.1901 530.8859 556.1788 615.5579 616.2056 629.0861 629.8614 637.9487 665.2310 692.0992 702.1069 707.1440 757.9980 766.5494 788.6845 821.4455 851.1367 857.8646 869.2017 900.5600 914.5015 932.9451 935.5222 977.8015 979.4444 982.2886 990.3169 990.4988 995.2931 995.7172 998.8744 1021.7125 1024.4144 1030.8609 1032.2237 1047.4788 1068.2257 1073.5615 1086.2459 1093.3600 1101.0934 1135.7162 1169.5827 1170.7926 1172.1476 1186.3776 1191.4357 1194.8034 1201.4035 1243.1358 1260.6492 1266.7718 1294.1079 1302.0127 1314.9562 1323.1622 1344.9974 1370.0922 1379.8679 1382.5824 1417.7907 1432.8162 1435.6741 1439.6634 1447.9827 1459.6210 1466.0841 1475.1843 1477.7494 1480.3473 1482.7351 1485.4698 1495.8594 1589.8521 1591.6920 1609.2970 1612.9758 2136.9694 2847.6531 2856.9707 2873.0115 2974.8066 2995.9926 3017.6657 3024.9016 3028.0039 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1.0878 1.0938 1.0921 1.0957 1.0988 1.1011 1.0952 1.1589 0.0002 0.0025 0.0042 0.0052 0.0053 0.0082 0.0099 0.0127 0.0365 0.0418 0.0436 0.0649 0.0752 0.0912 0.0400 0.0776 0.0872 0.2304 0.2239 0.2567 0.2021 0.1591 0.1540 0.2652 0.2749 0.4016 0.2431 0.4046 0.4986 0.6576 1.1494 1.3940 1.4062 0.9174 0.2970 1.3274 0.3314 1.3024 0.4890 0.5056 0.7181 0.6018 0.8791 1.1541 0.5470 0.5433 0.9775 1.4398 1.5012 0.8760 0.8378 0.8120 2.0737 0.8541 3.2987 2.7824 1.2609 0.7921 0.8003 1.6911 1.6121 0.9611 1.3158 1.8508 1.2685 1.3100 1.1052 1.0182 1.4051 1.1060 1.2556 0.8950 0.9015 1.0401 1.4789 0.9887 2.5678 1.3282 1.6503 1.7526 1.1676 1.5673 1.3587 1.3748 1.2720 1.7290 7.2024 7.1056 1.3531 2.6802 2.7241 1.4230 1.3462 1.3169 1.3350 1.3480 2.5768 1.9170 1.7189 1.4848 1.4574 9.2945 9.1549 9.2806 9.2629 16.1602 5.0500 5.1059 5.1809 5.5401 5.6045 5.7559 5.8054 5.8485 6.0000 6.0630 6.1368 6.1636 6.2142 6.2200 6.2635 6.2792 6.3511 6.3585 6.4128 6.4535 6.4923 6.5100 8.0157 0.3617 0.0350 0.0130 0.1471 0.3375 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