Gaussian 09 GINC-KIMIK2068 CBGUSER 000288833 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.19869999999986 0 1 AuxInfo=1/0/N:19,20,14,15,10,11,12,13,17,18,5,4,9,6,3,16,8,7,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,20.1/rA:39O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6s7;s5;s6;s8;s9;s9;s10;s11s14;s2;s12s16;s13s16;s2;s2;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32407.inp" -scrdir="/scratch/" chk=000288833.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288833 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 16 14 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 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 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 20 20 20 7 16 19 20 4 5 7 21 6 22 23 9 24 25 8 10 8 11 12 13 14 26 15 27 17 28 18 29 15 30 31 17 18 32 33 34 35 36 37 38 39 1.2058 1.431 1.4905 1.4904 1.5507 1.5342 1.5452 1.1163 1.5028 1.1069 1.1057 1.5026 1.109 1.114 1.4152 1.3903 1.4858 1.3895 1.4017 1.4034 1.4042 1.0864 1.4033 1.0907 1.3936 1.0895 1.392 1.0901 1.3985 1.0907 1.0883 1.4132 1.4145 1.0876 1.0877 1.1042 1.1009 1.1022 1.1009 1.1043 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 19 4 4 4 5 5 7 3 3 3 6 6 22 3 3 3 9 9 24 4 4 8 1 1 3 6 6 7 5 5 12 6 6 14 8 8 15 9 9 17 9 9 18 10 10 15 11 11 14 2 2 17 12 12 16 13 13 16 2 2 2 34 34 35 2 2 2 37 37 38 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 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 19 20 20 5 7 21 7 21 21 6 22 23 22 23 23 9 24 25 24 25 25 8 10 10 3 8 8 7 11 11 12 13 13 14 26 26 15 27 27 17 28 28 18 29 29 15 30 30 14 31 31 17 18 18 16 32 32 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.9136 115.9608 111.0711 113.8151 105.7233 109.6323 110.324 109.2049 107.9513 105.5948 111.5884 111.1532 111.4233 111.7694 105.44 111.7468 110.0944 108.944 110.9061 110.0306 104.8806 111.3977 128.2005 120.4019 125.1196 127.503 107.3756 109.8497 121.1848 128.9654 120.8082 120.4159 118.7759 118.3239 121.1477 120.5283 118.3803 120.4425 121.1772 120.9163 119.9341 119.1487 120.9305 119.7099 119.3593 121.2469 119.2131 119.54 120.4621 119.6562 119.8817 120.5997 120.6545 118.4316 120.4783 119.0544 120.463 120.4653 119.0672 120.4637 109.429 113.9174 109.3808 108.5592 106.775 108.532 113.9399 109.4158 109.3853 108.5633 108.5255 106.7614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 19 19 20 20 16 16 16 20 20 20 16 16 16 19 19 19 5 5 5 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 5 5 21 21 3 3 22 22 23 23 3 3 24 24 25 25 4 4 10 10 4 4 8 8 1 1 3 3 6 6 7 7 5 5 13 13 5 5 12 12 6 6 26 26 8 8 27 27 9 9 28 28 9 9 29 29 10 10 30 30 2 2 18 18 2 2 17 17 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 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 18 18 18 18 17 18 17 18 34 35 36 34 35 36 37 38 39 37 38 39 6 22 23 6 22 23 6 22 23 9 24 25 9 24 25 9 24 25 1 8 1 8 1 8 8 10 8 10 8 10 12 13 12 13 12 13 7 11 7 11 14 26 14 26 6 11 6 11 15 27 15 27 17 28 17 28 18 29 18 29 15 30 15 30 14 31 14 31 16 32 16 32 16 33 16 33 11 31 11 31 12 32 12 32 13 33 13 33 -27.2837 159.254 -160.2165 26.3212 58.282 -63.4293 174.93 -166.5834 71.7052 -49.9354 63.3832 -58.3392 -174.9658 -71.7285 166.5491 49.9225 123.5737 2.3578 -115.0362 2.3307 -118.8852 123.7208 -113.7972 124.9869 7.5929 68.333 -55.3785 -169.8776 -173.0237 63.2648 -51.2343 -54.5304 -178.2418 67.2591 178.1061 -2.3446 54.629 -125.8218 -64.6285 114.9207 -1.5441 178.5116 119.7788 -60.1654 -122.5341 57.5217 -104.3806 75.637 18.872 -161.1103 134.458 -45.5244 0.0581 -179.8513 -179.9927 0.0979 179.8838 -0.1307 -0.056 179.9294 -178.9928 0.9076 1.472 -178.6276 -0.0751 179.9405 -179.9656 0.05 -179.9575 -0.3051 0.0252 179.6776 -179.9859 0.2314 0.0314 -179.7514 -0.0045 179.998 -179.99 0.0125 0.0141 -179.9685 179.9983 0.0158 -0.3184 -179.5768 -179.9735 0.7681 0.205 179.5005 179.9886 -0.716 0.0258 -179.9916 -179.9766 0.0059 -173.0627 6.1853 0.5424 179.7904 173.115 -6.1705 -0.4864 -179.772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10580 LenP2D= 33888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.24D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00226 0.00314 0.00489 0.00603 0.00735 0.00999 0.01376 0.01418 0.01509 0.01704 0.01781 0.01922 0.02025 0.02060 0.02072 0.02079 0.02082 0.02096 0.02102 0.02126 0.02129 0.02131 0.02139 0.02155 0.02739 0.03737 0.04077 0.04118 0.04572 0.05492 0.05698 0.06311 0.06907 0.06931 0.07181 0.07244 0.08390 0.09110 0.09261 0.12838 0.14695 0.15481 0.15938 0.15978 0.15994 0.16000 0.16000 0.16000 0.16000 0.16001 0.16015 0.16037 0.16087 0.16160 0.16703 0.20300 0.21995 0.22007 0.22052 0.22589 0.22996 0.23197 0.24385 0.24742 0.24978 0.24995 0.25038 0.26443 0.27034 0.27737 0.29008 0.31048 0.31992 0.32142 0.32371 0.32700 0.32884 0.32905 0.33017 0.33079 0.33136 0.33262 0.33443 0.33458 0.33588 0.33925 0.34734 0.34756 0.34811 0.34839 0.34917 0.35048 0.35200 0.35522 0.38467 0.38900 0.39473 0.39894 0.41894 0.42627 0.43287 0.44050 0.45066 0.45288 0.45692 0.46446 0.46921 0.47053 0.50146 0.87381 RFO step: Lambda=-4.42258641D-08. 1 2 3 0.00152088 0.00000152 0.00000000 0.00000116 0.00000089 0.00000089 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.38504 2.64937 2.77055 2.77107 2.94555 2.94402 2.92699 2.09613 2.87963 2.09250 2.08787 2.87383 2.09286 2.09231 2.68036 2.66640 2.80896 2.67251 2.67709 2.68163 2.67519 2.07132 2.66510 2.06967 2.66376 2.07502 2.65899 2.07552 2.68692 2.07169 2.07018 2.70303 2.70657 2.06707 2.06706 2.09727 2.09797 2.08181 2.09766 2.09715 2.08184 2.09339 2.09525 2.09438 2.01572 1.84219 1.91311 1.95240 1.87493 1.85980 1.83386 1.93187 1.96035 1.93217 1.95521 1.85227 1.97413 1.89553 1.86766 1.92116 1.93746 1.86369 1.94224 2.25299 2.08782 2.18423 2.21605 1.88291 1.91579 2.12726 2.24014 2.12661 2.11424 2.04224 2.07454 2.10993 2.09872 2.06488 2.09219 2.12611 2.13060 2.08080 2.07173 2.12938 2.08237 2.07138 2.11460 2.08675 2.08183 2.09724 2.09914 2.08681 2.11933 2.11643 2.04741 2.10764 2.07400 2.10152 2.10908 2.07429 2.09979 1.95195 1.95525 1.91076 1.87999 1.88095 1.88212 1.95472 1.95284 1.91027 1.88041 1.88173 1.88103 -0.00236 3.13387 -3.12471 0.01151 1.04689 -1.06581 3.13036 -2.11393 2.05655 -0.03046 1.05912 -1.05438 -3.13819 -2.06323 2.10646 0.02265 2.28141 0.19498 -1.87192 0.11511 -1.97132 2.24497 -1.88165 2.31510 0.24820 1.16705 -0.97113 -2.97710 -3.00860 1.13641 -0.86956 -0.97349 -3.11167 1.16554 3.03675 -0.10511 0.83115 -2.31072 -1.21309 1.92823 -0.08923 3.07010 1.99700 -1.12685 -2.22242 0.93691 -1.84577 1.28030 0.27807 -2.87905 2.33774 -0.81938 0.02394 -3.11866 -3.13349 0.00709 3.12080 -0.01974 -0.00178 3.14087 -3.08892 0.05377 0.05295 -3.08754 -0.00735 3.13793 3.13303 -0.00488 3.12038 -0.03254 -0.00630 3.12397 -3.12146 0.03234 0.00533 -3.12406 -0.00303 3.13952 3.13752 -0.00312 0.00241 -3.13700 3.14025 0.00084 0.00111 3.13419 -3.12921 0.00387 0.00082 -3.13235 3.13029 -0.00288 0.00272 -3.14104 -3.13982 -0.00040 3.14152 0.00858 0.00509 -3.12785 3.14071 -0.00942 -0.00604 3.12701 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 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 0.00001 -0.00001 -0.00004 -0.00004 0.00008 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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-0.00007 -0.00004 -0.00009 -0.00006 -0.00011 -0.00015 -0.00006 -0.00011 0.00013 0.00007 0.00009 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00020 0.00006 -0.00015 -0.00006 0.00000 0.00000 0.00007 0.00002 0.00000 0.00003 0.00001 0.00002 0.00023 0.00002 0.00023 0.00001 -0.00006 0.00001 -0.00006 0.00004 -0.00002 0.00005 0.00006 0.00006 -0.00006 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00004 0.00000 0.00007 0.00001 0.00006 0.00001 0.00004 0.00002 0.00003 0.00002 0.00001 0.00001 0.00004 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00012 -0.00011 0.00024 0.00010 -0.00004 -0.00022 0.00026 0.00000 -0.00012 -0.00005 -0.00019 0.00013 -0.00015 0.00022 0.00002 0.00000 -0.00003 0.00001 0.00005 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00007 -0.00003 -0.00004 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00009 -0.00006 0.00008 -0.00003 -0.00004 0.00007 -0.00003 -0.00016 0.00005 -0.00006 0.00003 0.00003 0.00011 -0.00009 -0.00001 -0.00007 0.00002 0.00005 0.00011 0.00118 0.00107 0.00061 0.00050 -0.00176 -0.00173 -0.00186 -0.00120 -0.00116 -0.00129 0.00023 0.00027 0.00018 -0.00034 -0.00029 -0.00038 0.00163 0.00193 0.00195 0.00126 0.00156 0.00158 0.00153 0.00183 0.00184 -0.00001 -0.00006 -0.00002 0.00022 0.00017 0.00021 0.00020 0.00016 0.00020 -0.00108 -0.00111 -0.00135 -0.00137 -0.00140 -0.00143 -0.00103 -0.00088 -0.00135 -0.00121 -0.00128 -0.00114 0.00120 0.00117 0.00121 0.00117 0.00120 0.00116 0.00034 0.00025 0.00021 0.00012 -0.00022 -0.00021 -0.00007 -0.00006 0.00048 0.00058 0.00051 0.00061 -0.00008 -0.00005 -0.00019 -0.00016 -0.00026 -0.00036 -0.00023 -0.00032 0.00028 0.00029 0.00024 0.00026 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00003 -0.00004 -0.00001 -0.00005 -0.00056 0.00005 -0.00047 0.00002 0.00027 0.00000 0.00025 0.00005 0.00002 0.00005 0.00002 0.00020 0.00072 0.00031 0.00083 -0.00018 -0.00044 -0.00029 -0.00055 2.38509 2.64935 2.77060 2.77113 2.94561 2.94397 2.92697 2.09613 2.87963 2.09253 2.08785 2.87385 2.09287 2.09231 2.68040 2.66640 2.80903 2.67253 2.67715 2.68165 2.67524 2.07134 2.66514 2.06969 2.66376 2.07503 2.65904 2.07554 2.68694 2.07170 2.07019 2.70305 2.70656 2.06710 2.06708 2.09726 2.09800 2.08180 2.09765 2.09719 2.08182 2.09327 2.09514 2.09462 2.01582 1.84216 1.91290 1.95265 1.87493 1.85967 1.83381 1.93168 1.96048 1.93203 1.95543 1.85229 1.97413 1.89551 1.86767 1.92121 1.93745 1.86366 1.94222 2.25301 2.08783 2.18430 2.21602 1.88287 1.91577 2.12725 2.24016 2.12661 2.11421 2.04227 2.07454 2.10992 2.09872 2.06489 2.09219 2.12610 2.13059 2.08078 2.07175 2.12936 2.08236 2.07140 2.11459 2.08676 2.08183 2.09724 2.09914 2.08681 2.11927 2.11640 2.04750 2.10758 2.07408 2.10149 2.10904 2.07436 2.09976 1.95179 1.95530 1.91071 1.88002 1.88098 1.88223 1.95464 1.95283 1.91020 1.88043 1.88178 1.88114 -0.00118 3.13493 -3.12410 0.01201 1.04513 -1.06753 3.12850 -2.11513 2.05539 -0.03176 1.05935 -1.05411 -3.13800 -2.06356 2.10617 0.02227 2.28305 0.19691 -1.86997 0.11638 -1.96976 2.24655 -1.88012 2.31693 0.25005 1.16704 -0.97119 -2.97712 -3.00838 1.13658 -0.86935 -0.97329 -3.11152 1.16574 3.03567 -0.10622 0.82980 -2.31209 -1.21449 1.92680 -0.09026 3.06922 1.99565 -1.12806 -2.22370 0.93577 -1.84457 1.28146 0.27928 -2.87788 2.33894 -0.81822 0.02428 -3.11842 -3.13328 0.00721 3.12058 -0.01995 -0.00184 3.14081 -3.08844 0.05435 0.05346 -3.08693 -0.00743 3.13788 3.13284 -0.00504 3.12012 -0.03290 -0.00652 3.12365 -3.12118 0.03263 0.00557 -3.12380 -0.00304 3.13950 3.13750 -0.00315 0.00241 -3.13697 3.14021 0.00083 0.00106 3.13363 -3.12916 0.00340 0.00084 -3.13208 3.13029 -0.00263 0.00277 -3.14102 -3.13977 -0.00037 -3.14147 0.00930 0.00540 -3.12702 3.14053 -0.00986 -0.00633 3.12647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000010 0.008009 0.001521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.293306e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 20 20 20 7 16 19 20 4 5 7 21 6 22 23 9 24 25 8 10 8 11 12 13 14 26 15 27 17 28 18 29 15 30 31 17 18 32 33 34 35 36 37 38 39 1.2621 1.402 1.4661 1.4664 1.5587 1.5579 1.5489 1.1092 1.5238 1.1073 1.1049 1.5208 1.1075 1.1072 1.4184 1.411 1.4864 1.4142 1.4167 1.4191 1.4157 1.0961 1.4103 1.0952 1.4096 1.0981 1.4071 1.0983 1.4219 1.0963 1.0955 1.4304 1.4323 1.0938 1.0938 1.1098 1.1102 1.1016 1.11 1.1098 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 19 4 4 4 5 5 7 3 3 3 6 6 22 3 3 3 9 9 24 4 4 8 1 1 3 6 6 7 5 5 12 6 6 14 8 8 15 9 9 17 9 9 18 10 10 15 11 11 14 2 2 17 12 12 16 13 13 16 2 2 2 34 34 35 2 2 2 37 37 38 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 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 19 20 20 5 7 21 7 21 21 6 22 23 22 23 23 9 24 25 24 25 25 8 10 10 3 8 8 7 11 11 12 13 13 14 26 26 15 27 27 17 28 28 18 29 29 15 30 30 14 31 31 17 18 18 16 32 32 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.9425 120.049 119.9993 115.492 105.5499 109.6132 111.8642 107.4257 106.5587 105.0724 110.688 112.3199 110.7053 112.0251 106.1274 113.1092 108.6061 107.0089 110.0745 111.0084 106.7818 111.2823 129.0867 119.6235 125.1472 126.9703 107.8826 109.7665 121.8831 128.3504 121.8458 121.1369 117.0117 118.8622 120.8901 120.2477 118.3091 119.8736 121.817 122.0742 119.221 118.7017 122.0043 119.311 118.6812 121.1578 119.5618 119.2803 120.1628 120.2718 119.5652 121.4284 121.2627 117.3082 120.7586 118.8313 120.4083 120.8413 118.8479 120.309 111.8385 112.0275 109.4787 107.7156 107.7703 107.8374 111.9975 111.8896 109.4505 107.7394 107.8154 107.775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 19 19 20 20 16 16 16 20 20 20 16 16 16 19 19 19 5 5 5 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 5 5 21 21 3 3 22 22 23 23 3 3 24 24 25 25 4 4 10 10 4 4 8 8 1 1 3 3 6 6 7 7 5 5 13 13 5 5 12 12 6 6 26 26 8 8 27 27 9 9 28 28 9 9 29 29 10 10 30 30 2 2 18 18 2 2 17 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 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 18 18 18 17 18 17 18 34 35 36 34 35 36 37 38 39 37 38 39 6 22 23 6 22 23 6 22 23 9 24 25 9 24 25 9 24 25 1 8 1 8 1 8 8 10 8 10 8 10 12 13 12 13 12 13 7 11 7 11 14 26 14 26 6 11 6 11 15 27 15 27 17 28 17 28 18 29 18 29 15 30 15 30 14 31 14 31 16 32 16 32 16 33 16 33 11 31 11 31 12 32 12 32 13 33 13 -0.135 179.5573 -179.0327 0.6595 59.9825 -61.0664 179.3563 -121.1192 117.8319 -1.7455 60.683 -60.4118 -179.805 -118.2141 120.6912 1.2979 130.7154 11.1713 -107.253 6.5955 -112.9485 128.6272 -107.8107 132.6452 14.2209 66.8671 -55.6416 -170.5753 -172.3799 65.1114 -49.8223 -55.7769 -178.2856 66.7807 173.9931 -6.0226 47.6214 -132.3943 -69.5047 110.4796 -5.1126 175.9037 114.4199 -64.5637 -127.3356 53.6808 -105.7549 73.3556 15.9322 -164.9574 133.9428 -46.9468 1.3719 -178.6861 -179.5356 0.4064 178.8087 -1.1311 -0.1018 179.9584 -176.9821 3.0808 3.034 -176.9031 -0.4209 179.7899 179.5095 -0.2798 178.7846 -1.8645 -0.3608 178.9901 -178.8463 1.8528 0.3055 -178.9953 -0.1735 179.8811 179.7667 -0.1787 0.1383 -179.7368 179.9232 0.0481 0.0636 179.5757 -179.2906 0.2215 0.0472 -179.4703 179.3523 -0.1652 0.1557 -179.9684 -179.8987 -0.0228 -180.0042 0.4914 0.2918 -179.2126 179.9497 -0.5398 -0.3458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:19,20,14,15,10,11,12,13,17,18,5,4,9,6,3,16,8,7,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,20.1/rA:39O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6s7;s5;s6;s8;s9;s9;s10;s11s14;s2;s12s16;s13s16;s2;s2;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.541802 0.000000 2.446464 6.451863 0.000000 3.635143 6.536312 1.550708 0.000000 3.013700 5.758504 1.534229 2.584547 0.000000 3.539107 8.028184 2.432272 1.502767 3.597040 0.000000 1.205759 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2.161148 3.903966 8.963054 9.570854 2.196902 1.093846 3.447612 2.534112 4.186580 5.882630 4.704164 5.375127 4.738029 5.482420 7.345411 9.650173 2.464432 5.002169 9.667593 10.639992 0.000000 7.011165 2.723755 5.287949 5.900029 4.719732 7.346497 6.650149 7.704197 3.448392 8.472312 9.076444 3.902476 2.159067 9.729995 10.002103 2.197528 3.446674 1.093843 4.183356 2.530833 4.729257 5.976405 5.559333 5.577427 4.871302 8.503402 9.502232 5.000404 2.461972 10.625694 11.058004 4.371008 0.000000 9.593168 2.142837 7.287352 6.966599 6.644277 8.400316 8.802818 9.331047 5.223114 9.030178 10.703982 4.200743 5.173674 10.434861 11.197435 2.816883 2.863124 4.175398 1.109827 3.293864 7.298087 6.379116 6.569262 6.854233 7.380574 8.570740 11.449595 4.682530 6.186588 11.041111 12.281636 2.323172 4.679322 0.000000 9.697242 2.145446 7.641676 7.615250 6.667517 9.078502 9.090414 9.817460 5.238441 9.875858 11.196409 4.219134 5.182139 11.242090 11.844918 2.827258 2.881901 4.179696 1.110198 3.276283 7.711247 6.981657 7.426838 6.808827 7.218974 9.563821 11.824581 4.698434 6.188939 11.942162 12.923201 2.340427 4.673858 1.792795 0.000000 10.644449 2.107192 8.466882 8.373710 7.708144 9.861154 9.987053 10.681687 6.204500 10.599084 12.083036 5.374059 5.833268 12.003849 12.685244 3.390455 3.965740 4.577114 1.101647 2.577282 8.340022 7.880464 7.962704 8.028207 8.266882 10.201259 12.753737 6.010734 6.734392 12.662437 13.777953 3.622375 4.736766 1.786518 1.787581 0.000000 9.192457 2.145196 7.433652 7.903678 6.656373 9.406464 8.836986 9.867116 5.233153 10.454476 11.262509 5.177048 4.213122 11.775307 12.144567 2.826123 4.175505 2.879855 3.278167 1.110036 6.995956 7.769287 7.543075 7.327024 6.825716 10.354602 11.717526 6.183663 4.691652 12.620675 13.218507 4.672156 2.338389 4.170131 3.743828 3.349087 0.000000 9.088447 2.143661 7.077645 7.294460 6.643827 8.767945 8.549356 9.394931 5.228059 9.676060 10.785010 5.180214 4.201638 11.023430 11.528093 2.822516 4.181172 2.866032 3.291790 1.109765 6.540274 7.251148 6.711692 7.385040 7.003131 9.463178 11.349215 6.194093 4.680634 11.789086 12.606147 4.687195 2.320564 3.784473 4.168363 3.355698 1.792885 0.000000 10.388728 2.107090 8.364632 8.530216 7.705093 10.040671 9.860305 10.712652 6.204170 10.917533 12.123044 5.834473 5.371487 12.298459 12.851639 3.391257 4.577357 3.965563 2.576771 1.101663 7.976378 8.295407 8.031064 8.286634 8.075524 10.639561 12.701714 6.736518 6.006530 13.039326 13.942665 4.739796 3.619235 3.361282 3.342911 2.137125 1.787212 1.786533 0.000000 0.9246845 0.1270816 0.1179488 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= 226 226 226 227 227 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10529 LenP2D= 33613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.54D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 227 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.833419636854 -825.952905951020 -0.119486314166 -826.084397167590 -0.131491216569 -825.345621754651 0.738775412939 -826.081985933646 -0.736364178995 -826.166878205944 -0.084892272298 -826.167396642193 -0.000518436249 -826.167526261721 -0.000129619528 -826.167535845560 -0.000009583839 -826.167516605736 0.000019239824 -826.167521720148 -0.000005114412 -826.167519326567 0.000002393582 -826.167522371644 -0.000003045077 -826.167522451618 -0.000000079974 -826.167522452808 -0.000000001190 -826.167522452895 -0.000000000087 -826.167522452922 -0.000000000027 -826.167522452912 0.000000000010 -826.167522453 18 8.226742808885e+02 -4.730802215754e+03 1.677191459869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.97611131e-01 1.34282989e+00 3.45896813e-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 8 7 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 -0.011221112 -0.077367080 -0.027868278 0.014676194 -0.008053664 -0.016233325 -0.003054457 0.000703207 0.006353064 0.010375679 0.002205718 0.003996225 0.001338843 -0.011265553 -0.010564462 0.004819407 -0.008324786 -0.001415183 0.008848667 0.068697675 0.028822252 0.012299993 0.004434298 0.001727825 -0.008147262 -0.002257974 -0.007354882 -0.002160569 0.006306402 0.001690485 -0.012900533 -0.006607093 -0.003815463 -0.001049101 0.001863191 -0.002078180 -0.001655697 -0.003329139 0.001135095 -0.002671081 0.013360620 0.003882467 -0.009693101 -0.008287207 -0.003569987 0.011224904 0.010042590 0.012517104 0.004352187 0.006072738 -0.001964155 0.005180015 -0.003785403 0.003904062 -0.006887885 0.006763180 0.012639856 -0.006997777 0.006657069 0.012528705 -0.001337382 0.000742239 -0.005659453 -0.000098860 -0.000548161 -0.000326203 -0.000459637 0.000958826 0.000326289 -0.000621396 0.002031737 0.002471037 -0.001781260 0.002341655 0.003327323 0.002606170 0.005508206 0.002008106 -0.001090207 -0.003021577 -0.001063657 -0.003116173 0.002205960 -0.003612439 -0.001764011 -0.004544684 0.000883830 -0.002734125 0.002814167 0.000617018 -0.005013403 0.000262878 -0.000361128 0.000331610 0.002681088 -0.001685990 0.001120220 -0.002577718 0.001298181 0.002697382 -0.000045661 -0.000202719 0.000588979 -0.003975962 -0.006244291 0.000592458 -0.001098089 0.001267699 0.000563480 -0.003755679 -0.006382108 0.002634597 0.000460421 -0.000490112 0.000204244 0.001731566 -0.000504607 0.077367080 0.011661801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -826.181660540241 -826.181670618406 -0.000010078164 -826.181670517168 0.000000101237 -826.181670656102 -0.000000138933 -826.181670670285 -0.000000014183 -826.181670672872 -0.000000002588 -826.181670672928 -0.000000000056 -826.181670672959 -0.000000000031 -826.181670672983 -0.000000000024 -826.181670673 9 8.218822830482e+02 -4.696948438251e+03 1.660803814762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -18.745296 -14.017322 -9.976029 -9.937695 -9.928861 -9.928746 -9.924443 -9.920401 -9.915910 -9.914938 -9.914600 -9.911702 -9.908062 -9.904502 -9.893833 -9.893666 -9.893331 -9.892673 -9.891164 -9.890618 -0.938120 -0.862457 -0.798799 -0.762916 -0.743016 -0.697063 -0.689241 -0.673240 -0.661328 -0.651900 -0.622393 -0.606111 -0.577750 -0.543600 -0.538048 -0.527477 -0.504333 -0.492217 -0.470281 -0.439567 -0.431872 -0.428790 -0.416461 -0.411895 -0.409189 -0.396509 -0.392602 -0.384417 -0.381380 -0.367850 -0.366846 -0.363118 -0.353234 -0.347827 -0.343829 -0.340934 -0.338205 -0.329163 -0.322045 -0.315198 -0.303942 -0.297757 -0.295634 -0.290021 -0.278699 -0.238537 -0.234531 -0.227404 -0.214428 -0.192712 -0.155250 -0.088381 -0.045181 -0.026909 -0.010195 0.001622 0.071725 0.082448 0.088513 0.092125 0.096282 0.098312 0.104163 0.104463 0.110005 0.125274 0.126041 0.131535 0.132445 0.138305 0.141892 0.143010 0.145011 0.156430 0.163230 0.167657 0.175827 0.180469 0.183172 0.184523 0.193873 0.204631 0.211555 0.216222 0.217919 0.228206 0.234674 0.237213 0.241596 0.246468 0.257875 0.264830 0.269018 0.282692 0.297231 0.303212 0.309512 0.312233 0.312892 0.319061 0.322218 0.325408 0.330060 0.333650 0.338632 0.348894 0.352550 0.356197 0.358313 0.363209 0.366901 0.370882 0.379401 0.387131 0.387451 0.397955 0.400098 0.407085 0.410919 0.414567 0.427478 0.429409 0.430832 0.436053 0.443914 0.449260 0.455140 0.460873 0.465185 0.480429 0.489553 0.494459 0.503907 0.508783 0.521591 0.535037 0.551222 0.562328 0.569935 0.581344 0.600709 0.610045 0.617664 0.619626 0.641795 0.654162 0.672042 0.676255 0.695770 0.703373 0.721285 0.742291 0.756285 0.759954 0.767560 0.779746 0.804707 0.836027 0.841653 0.849821 0.901825 0.907765 0.911542 0.930881 0.942610 0.962611 0.971848 0.977245 0.998636 1.007924 1.022910 1.027713 1.045337 1.053764 1.055793 1.091981 1.099298 1.105928 1.114956 1.124954 1.127948 1.137766 1.158718 1.161303 1.179666 1.216092 1.220993 1.251019 1.283003 1.308403 1.318246 1.379921 1.427486 1.447174 1.482775 1.548971 1.569387 1.706518 22.280865 22.360015 22.503490 22.526997 22.566742 22.571036 22.571962 22.587672 22.594520 22.621764 22.650406 22.677267 22.692984 22.706148 22.719367 22.749904 22.784902 22.802673 31.559240 41.565841 29.116988 22.047511 15.954845 15.957342 15.957952 15.958046 15.953650 15.956301 15.954605 15.956173 15.954722 15.951646 15.956688 15.956067 15.955731 15.955914 15.954835 15.954755 15.954638 15.954727 2.637889 1.823995 1.497213 1.483373 1.471372 1.534558 1.635847 1.470624 1.616748 1.557784 1.524968 1.581802 1.570093 1.496529 1.429112 1.464038 1.432806 1.273562 1.167427 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2.088075 1.902292 1.707360 1.966206 2.032186 1.931604 2.530174 2.327664 2.006139 2.147129 2.222526 2.283929 2.765579 2.738168 2.656520 2.796292 2.136092 2.141360 1.945934 2.334877 2.127345 2.182321 2.553024 2.452267 2.408083 2.268524 2.407355 2.641620 2.777907 2.830393 2.791000 2.961835 2.945409 2.867956 2.896716 2.851299 2.919325 2.954033 2.966814 3.074044 2.953851 2.655672 2.989485 2.823760 2.764853 2.789132 2.626265 2.889082 2.696725 2.715146 2.755185 2.930907 2.586789 2.640128 2.641296 2.968528 2.788577 2.736555 2.705592 2.638347 2.835253 2.769651 2.884882 2.900689 2.985428 3.079360 3.948981 5.190326 57.413126 57.408364 57.412384 57.391271 57.415086 57.394829 57.405125 57.407975 57.410279 57.411560 57.399408 57.399416 57.389295 57.383335 57.385310 57.399055 57.384746 57.382703 80.069726 105.842996 8.218822830482D+02 PT5016.200S 2018-04-14T03:55:39.000+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 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13253 0.85914 0.97742 0.85704 1.33116 1.05496 0.98075 0.42591 0.23539 0.33716 1.15905 0.83126 0.80515 0.69872 0.97986 1.00495 1.11651 0.13214 0.14062 0.28649 1.17433 0.81399 0.72379 0.60085 0.87372 0.85911 0.88959 0.06398 0.02766 0.14072 1.17424 0.81412 0.71980 0.68326 0.86843 0.88275 0.93270 0.10863 0.14817 0.25771 1.17426 0.81413 0.72071 0.71245 0.85726 0.94255 0.87454 0.08421 0.29833 0.15889 1.17443 0.81378 0.75971 0.42711 0.90997 0.90757 0.75148 -0.09761 -0.12798 0.16609 1.17466 0.81367 0.78978 0.37476 0.92385 0.84226 0.68920 0.19409 0.09699 0.15571 1.17435 0.81378 0.75292 0.46042 0.92155 0.89733 0.79830 -0.06044 -0.13430 0.19983 1.17435 0.81401 0.74993 0.39719 0.88010 0.87764 0.83742 -0.10278 -0.17876 0.00340 1.17437 0.81405 0.75028 0.55187 0.91556 0.91860 0.78616 0.05847 0.18491 0.23872 1.17440 0.81401 0.75628 0.55037 0.91971 0.92727 0.75652 0.07849 0.18255 0.21527 1.17440 0.81399 0.74987 0.56762 0.89960 0.87841 0.83105 0.15052 0.15318 0.23437 1.17438 0.81398 0.74844 0.57237 0.89813 0.89031 0.82413 0.10755 0.20282 0.18897 1.17445 0.81414 0.75997 0.52380 0.92258 0.90992 0.75662 0.03079 0.09918 0.22259 1.17442 0.81416 0.75513 0.52826 0.94084 0.88955 0.77338 0.15411 -0.01403 0.21427 1.17442 0.81410 0.76488 0.33020 0.82397 0.89717 0.84526 -0.04777 -0.06128 0.06038 1.17431 0.81409 0.74430 0.53727 0.89932 0.89273 0.84230 0.08013 0.18790 0.19645 1.17432 0.81409 0.74469 0.53898 0.90704 0.87526 0.85118 0.09337 0.12739 0.23659 1.17426 0.81439 0.73330 0.70341 0.92226 0.82909 0.93301 0.20938 0.12403 0.20362 1.17426 0.81439 0.73328 0.70373 0.89453 0.90559 0.88428 0.18925 0.18003 0.16755 0.51069 0.22264 0.50926 0.24473 0.51051 0.24902 0.51376 0.27028 0.50919 0.24438 0.51528 0.23892 0.51200 0.21426 0.51739 0.26001 0.51663 0.25572 0.51559 0.25607 0.51531 0.25090 0.51840 0.24846 0.51842 0.24802 0.51116 0.25796 0.51091 0.25753 0.51356 0.27155 0.51093 0.25679 0.51119 0.25762 0.51355 0.27170 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 O N 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 -0.191478 -0.154751 -0.167739 -0.589819 -0.637343 0.315446 -0.054963 0.176256 0.547499 -0.392990 -0.374877 -0.453015 -0.421091 -0.214046 -0.230085 0.398655 -0.368796 -0.362906 -0.646755 -0.646898 0.266679 0.246001 0.240470 0.215958 0.246430 0.245801 0.273747 0.222595 0.227650 0.228335 0.233788 0.233147 0.233566 0.230874 0.231560 0.214894 0.232274 0.231182 0.214750 0.00000 1.13285523e+00 1.64790300e+00 7.94638886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8794 4.1886 2.0198 5.4694 -86.4100 -120.0235 -120.0855 -5.7911 2.0973 -5.0980 22.4297 -11.1838 -11.2458 -5.7911 2.0973 -5.0980 48.5308 32.3521 14.7133 13.9508 64.1043 49.9762 -0.3586 1.3326 21.5719 -13.9373 -8475.2624 -1266.1285 -525.4486 -22.6828 172.2299 -212.6305 -100.2852 20.9303 -91.2175 -1858.1067 -1890.0145 -291.2262 -37.1407 -58.3110 -39.5534 0 -826.1816707 3.407E-9 1.562E-5 16.6759083,-8.3149011,-8.3610072,-4.3055748,1.5593122,-3.7902725 C01 [X(C18H19N1O1)] 1.1328552 1.647903 0.7946389 @ 0.000002426 0.000043600 0.000005310 0.000029806 0.000033409 0.000036487 0.000018410 0.000003945 -0.000053062 -0.000011908 0.000006412 0.000038681 -0.000010012 -0.000000118 0.000032684 0.000007267 0.000001125 -0.000007432 0.000012098 -0.000085186 0.000020384 -0.000025173 0.000020784 -0.000009782 0.000010851 -0.000007741 -0.000005143 0.000011417 -0.000010765 0.000000198 0.000022927 -0.000013899 -0.000003506 0.000007599 0.000009548 0.000006824 -0.000002655 -0.000004893 -0.000000651 -0.000017014 -0.000001470 -0.000005880 -0.000006891 0.000011450 0.000003436 0.000023683 -0.000003194 -0.000001345 -0.000008626 0.000023704 -0.000001755 0.000001609 -0.000002530 0.000025232 -0.000028332 -0.000004258 -0.000015567 -0.000015742 -0.000015358 -0.000015597 -0.000011505 0.000005044 0.000006664 -0.000002196 -0.000005991 -0.000015993 0.000007046 0.000008278 -0.000009658 -0.000000282 -0.000005872 -0.000004810 0.000004304 -0.000004821 0.000006367 -0.000000035 0.000004920 -0.000003029 -0.000006609 -0.000004051 0.000000085 -0.000003591 -0.000004114 -0.000004712 -0.000003176 -0.000002082 0.000002512 -0.000000895 0.000001356 -0.000004402 -0.000003006 -0.000007356 -0.000003648 0.000016969 -0.000004740 -0.000013039 0.000014270 0.000003321 -0.000000675 -0.000007917 -0.000003162 -0.000003300 -0.000000176 0.000004125 -0.000015041 -0.000007048 0.000004576 0.000003777 -0.000000897 0.000001052 0.000003899 -0.000012492 0.000000625 0.000010758 -0.000004508 0.000004329 -0.000005268 246.19869999999986 AuxInfo=1/0/N:19,20,14,15,10,11,12,13,17,18,5,4,9,6,3,16,8,7,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,20.1/rA:39O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6s7;s5;s6;s8;s9;s9;s10;s11s14;s2;s12s16;s13s16;s2;s2;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000288833 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:19,20,14,15,10,11,12,13,17,18,5,4,9,6,3,16,8,7,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,20.1/rA:39O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6s7;s5;s6;s8;s9;s9;s10;s11s14;s2;s12s16;s13s16;s2;s2;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-721.inp" -scrdir="/scratch/" chk=000288833-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288833 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 16 14 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 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 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 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 (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| 0.000181 0.000061 0.063938 0.027657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.431521e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1388.0806895506 238 556 238 71 71 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 39 39 39 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 0 246.19869999999986 AuxInfo=1/0/N:19,20,14,15,10,11,12,13,17,18,5,4,9,6,3,16,8,7,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,20.1/rA:39O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6s7;s5;s6;s8;s9;s9;s10;s11s14;s2;s12s16;s13s16;s2;s2;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.665136 0.000000 2.498554 6.567656 0.000000 3.695458 6.684572 1.558715 0.000000 3.049386 5.816089 1.557910 2.635701 0.000000 3.593489 8.205265 2.446827 1.523832 3.706089 0.000000 1.262111 8.075153 1.548897 2.474492 2.573603 2.376413 0.000000 2.461490 8.888845 2.454083 2.429583 3.678933 1.418383 1.486438 0.000000 4.472490 4.295526 2.568963 3.220861 1.520764 4.618431 3.933231 4.921204 0.000000 4.859335 9.102881 3.833888 2.650334 5.039163 1.410998 3.708025 2.445657 5.834049 0.000000 3.125101 10.302405 3.838085 3.775924 4.987148 2.476062 2.611172 1.414235 6.300662 2.862948 0.000000 5.600681 3.755584 3.567976 3.699510 2.567703 5.113565 4.931686 5.672386 1.416655 6.125421 7.035579 0.000000 5.029441 3.754011 3.278019 4.073226 2.560907 5.484681 4.631183 5.731678 1.419059 6.716932 7.107179 2.417995 0.000000 5.215311 10.480855 4.822573 3.898975 6.050507 2.433798 4.267924 2.795453 7.027779 1.415652 2.454747 7.396911 7.915090 0.000000 4.514387 11.023173 4.830672 4.341540 6.034688 2.832476 3.850618 2.425025 7.230384 2.471564 1.410313 7.793451 8.087982 1.421856 0.000000 7.283871 1.401988 5.211103 5.424824 4.414131 6.946724 6.702301 7.554649 2.893539 7.928921 8.966554 2.468863 2.469324 9.276700 9.739477 0.000000 6.894341 2.470405 4.773148 4.793516 3.871365 6.266422 6.221899 6.942811 2.472786 7.179514 8.327411 1.409599 2.810551 8.517837 9.026437 1.430381 0.000000 6.431202 2.470039 4.555987 5.089195 3.864340 6.574541 5.981617 6.989939 2.471853 7.694595 8.386695 2.809044 1.407078 8.975007 9.282997 1.432257 2.444814 0.000000 9.643325 1.466110 7.465699 7.372331 6.673199 8.857748 8.974075 9.661830 5.186587 9.621284 11.058852 4.289635 4.952321 11.016848 11.671964 2.483334 2.880052 3.808012 0.000000 9.305596 1.466388 7.325685 7.579383 6.669079 9.090914 8.804534 9.700067 5.186254 10.031401 11.108309 4.953286 4.286980 11.392485 11.883088 2.484907 3.808599 2.879943 2.539608 0.000000 2.853673 6.360109 1.109222 2.195605 2.166210 3.100588 2.146798 3.094063 2.756156 4.415314 4.400825 3.934858 2.952680 5.397441 5.397968 5.067250 4.935293 4.183443 7.411943 6.917732 0.000000 4.323820 6.335722 2.207988 1.107303 2.656854 2.177462 3.177893 3.139612 3.039628 3.027484 4.412605 3.107199 4.144326 4.313850 4.876518 5.098557 4.219008 5.038887 6.840945 7.398272 3.004020 0.000000 4.488383 6.318437 2.226737 1.104852 3.300143 2.192148 3.302192 3.233401 3.475097 2.985993 4.508825 3.895454 4.035883 4.312239 4.931774 5.174854 4.728160 4.844809 7.030918 7.118365 2.364636 1.768185 0.000000 3.335579 6.290754 2.180511 2.842831 1.107494 3.706156 2.844056 3.700755 2.166902 4.923537 4.903973 2.671462 3.455314 5.871943 5.869011 4.912209 4.074987 4.630289 6.950581 7.302539 3.078215 2.525867 3.707300 0.000000 2.681830 6.304243 2.159197 3.543391 1.107203 4.417352 2.695977 4.057057 2.178512 5.803866 5.232955 3.368383 2.803542 6.671256 6.438009 4.926056 4.572220 4.166236 7.269627 7.010449 2.501830 3.710004 4.201306 1.777787 0.000000 5.773935 8.862287 4.373601 2.944543 5.482937 2.186400 4.562563 3.446631 6.030719 1.096093 3.958970 6.118364 6.898198 2.183754 3.462644 7.792078 7.018465 7.714150 9.261428 9.825251 4.899425 3.104273 2.995225 5.363469 6.370250 0.000000 2.938608 10.903080 4.344402 4.605059 5.360691 3.460973 2.890127 2.177739 6.772598 3.957900 1.095222 7.620975 7.518409 3.459357 2.194801 9.539098 8.949696 8.859397 11.726007 11.656850 4.839686 5.252007 5.372767 5.297670 5.386426 5.053976 0.000000 5.651323 4.630979 3.744994 3.654514 2.775460 4.895830 4.931241 5.492461 2.175182 5.793950 6.775958 1.098052 3.418321 7.013422 7.442097 3.453511 2.163183 3.906950 4.909126 5.924160 4.374640 2.812550 4.047297 2.429708 3.656019 5.772305 7.394086 0.000000 4.588902 4.628603 3.235803 4.308799 2.764822 5.569895 4.378453 5.602171 2.178541 6.869567 6.909040 3.418774 1.098320 7.963412 7.985965 3.454134 3.908715 2.160921 5.922548 4.904885 2.648519 4.625449 4.287158 3.809990 2.668591 7.177653 7.203875 4.334357 0.000000 6.304213 11.241761 5.858306 4.813197 7.069484 3.427837 5.363154 3.891702 7.975679 2.176529 3.441543 8.241967 8.870575 1.096289 2.179050 10.091173 9.300982 9.867125 11.697101 12.174804 6.411328 5.135868 5.110458 6.852214 7.733679 2.508675 4.361195 7.811732 8.961633 0.000000 5.266425 12.116438 5.867651 5.436356 7.043213 3.927792 4.773747 3.425673 8.285274 3.456345 2.178703 8.858500 9.137833 2.181488 1.095492 10.827762 10.106419 10.353067 12.762434 12.970065 6.409637 5.953317 6.013087 6.845528 7.375552 4.356513 2.540011 8.477953 8.994082 2.498566 0.000000 7.756399 2.726855 5.618257 5.437438 4.728466 6.846119 7.031355 7.625545 3.448542 7.619137 8.976153 2.161148 3.903966 8.963054 9.570853 2.196902 1.093846 3.447612 2.534113 4.186580 5.882630 4.704164 5.375126 4.738029 5.482420 7.345411 9.650172 2.464433 5.002168 9.667593 10.639992 0.000000 7.011165 2.723754 5.287948 5.900028 4.719732 7.346496 6.650149 7.704196 3.448391 8.472312 9.076444 3.902476 2.159066 9.729995 10.002102 2.197527 3.446673 1.093842 4.183356 2.530834 4.729256 5.976404 5.559333 5.577426 4.871302 8.503401 9.502232 5.000404 2.461971 10.625693 11.058003 4.371007 0.000000 9.593168 2.142838 7.287352 6.966599 6.644277 8.400316 8.802818 9.331047 5.223114 9.030178 10.703983 4.200743 5.173674 10.434862 11.197434 2.816883 2.863125 4.175398 1.109827 3.293864 7.298088 6.379116 6.569262 6.854233 7.380574 8.570740 11.449595 4.682530 6.186588 11.041111 12.281636 2.323172 4.679322 0.000000 9.697242 2.145446 7.641676 7.615250 6.667518 9.078502 9.090414 9.817459 5.238442 9.875858 11.196410 4.219134 5.182139 11.242090 11.844918 2.827258 2.881901 4.179696 1.110199 3.276283 7.711247 6.981657 7.426838 6.808827 7.218974 9.563821 11.824581 4.698435 6.188939 11.942162 12.923201 2.340427 4.673858 1.792794 0.000000 10.644450 2.107193 8.466882 8.373710 7.708144 9.861153 9.987054 10.681687 6.204500 10.599084 12.083037 5.374060 5.833268 12.003850 12.685243 3.390455 3.965740 4.577114 1.101647 2.577282 8.340022 7.880464 7.962704 8.028207 8.266883 10.201259 12.753737 6.010734 6.734392 12.662437 13.777953 3.622375 4.736766 1.786518 1.787581 0.000000 9.192457 2.145195 7.433652 7.903677 6.656373 9.406464 8.836986 9.867116 5.233153 10.454475 11.262509 5.177048 4.213122 11.775307 12.144566 2.826123 4.175505 2.879855 3.278167 1.110036 6.995956 7.769287 7.543075 7.327024 6.825716 10.354602 11.717525 6.183663 4.691652 12.620675 13.218507 4.672155 2.338389 4.170131 3.743828 3.349087 0.000000 9.088447 2.143662 7.077644 7.294460 6.643827 8.767944 8.549356 9.394930 5.228060 9.676060 10.785011 5.180215 4.201638 11.023430 11.528092 2.822516 4.181172 2.866032 3.291790 1.109765 6.540274 7.251149 6.711692 7.385040 7.003132 9.463178 11.349215 6.194093 4.680634 11.789086 12.606147 4.687196 2.320564 3.784474 4.168364 3.355699 1.792885 0.000000 10.388728 2.107090 8.364632 8.530216 7.705093 10.040671 9.860305 10.712651 6.204171 10.917533 12.123045 5.834474 5.371487 12.298459 12.851638 3.391257 4.577357 3.965563 2.576771 1.101663 7.976379 8.295408 8.031064 8.286634 8.075525 10.639561 12.701714 6.736518 6.006530 13.039326 13.942664 4.739796 3.619235 3.361282 3.342911 2.137125 1.787211 1.786534 0.000000 C18H19NO 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 0 246.19869999999986 AuxInfo=1/0/N:19,20,14,15,10,11,12,13,17,18,5,4,9,6,3,16,8,7,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,20.1/rA:39O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6s7;s5;s6;s8;s9;s9;s10;s11s14;s2;s12s16;s13s16;s2;s2;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9246845 0.1270816 0.1179488 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= 12561 NPrTT= 64023 LenC2= 10529 LenP2D= 33613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.54D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.858377812571 -825.970109353796 -0.111731541225 -826.061031789984 -0.090922436188 -825.397907488335 0.663124301649 -826.119821857991 -0.721914369656 -826.178425044069 -0.058603186079 -826.181305149570 -0.002880105501 -826.181586458320 -0.000281308749 -826.181626367006 -0.000039908686 -826.181590965760 0.000035401246 -826.181594652207 -0.000003686448 -826.181591915918 0.000002736289 -826.181596708453 -0.000004792535 -826.181596888682 -0.000000180230 -826.181596891625 -0.000000002943 -826.181596891696 -0.000000000070 -826.181596891757 -0.000000000061 -826.181596891749 0.000000000007 -826.181596892 18 8.218826825000e+02 -4.696948716654e+03 1.660803747712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 6.03D+02 1.26D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.44D+02 2.67D+00. 117 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 6.09D-01 8.37D-02. 117 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.88D-04 2.06D-03. 76 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 3.22D-08 2.13D-05. 10 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.80D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.42D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 556 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.791 -8.705 192.771 -14.671 -6.740 127.845 494.642 -34.859 419.816 -39.693 -20.705 234.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3940.100S 2018-04-14T04:12:13.000+02:00 -18.74530 -14.01734 -9.97603 -9.93770 -9.92885 -9.92875 -9.92444 -9.92040 -9.91591 -9.91493 -9.91460 -9.91169 -9.90806 -9.90450 -9.89383 -9.89366 -9.89333 -9.89267 -9.89116 -9.89062 -0.93812 -0.86246 -0.79880 -0.76291 -0.74301 -0.69706 -0.68924 -0.67324 -0.66133 -0.65190 -0.62239 -0.60611 -0.57775 -0.54360 -0.53805 -0.52748 -0.50433 -0.49221 -0.47027 -0.43957 -0.43187 -0.42879 -0.41646 -0.41190 -0.40919 -0.39651 -0.39260 -0.38442 -0.38138 -0.36785 -0.36685 -0.36311 -0.35324 -0.34783 -0.34383 -0.34094 -0.33821 -0.32916 -0.32204 -0.31520 -0.30394 -0.29776 -0.29563 -0.29002 -0.27870 -0.23854 -0.23453 -0.22740 -0.21443 -0.19271 -0.15526 -0.08838 -0.04518 -0.02692 -0.01020 0.00162 0.07171 0.08245 0.08852 0.09212 0.09628 0.09831 0.10416 0.10447 0.10999 0.12527 0.12604 0.13151 0.13243 0.13830 0.14175 0.14301 0.14499 0.15644 0.16324 0.16767 0.17583 0.18047 0.18318 0.18453 0.19388 0.20464 0.21156 0.21621 0.21790 0.22821 0.23466 0.23721 0.24160 0.24646 0.25788 0.26487 0.26903 0.28270 0.29724 0.30323 0.30952 0.31224 0.31291 0.31907 0.32222 0.32544 0.33008 0.33367 0.33864 0.34890 0.35255 0.35621 0.35833 0.36321 0.36691 0.37089 0.37941 0.38714 0.38746 0.39795 0.40012 0.40710 0.41093 0.41459 0.42749 0.42944 0.43087 0.43610 0.44391 0.44925 0.45514 0.46087 0.46518 0.48044 0.48957 0.49446 0.50392 0.50877 0.52160 0.53503 0.55122 0.56233 0.56995 0.58130 0.60073 0.61006 0.61768 0.61964 0.64181 0.65416 0.67207 0.67627 0.69577 0.70337 0.72131 0.74232 0.75629 0.75999 0.76758 0.77974 0.80472 0.83603 0.84167 0.84983 0.90182 0.90776 0.91154 0.93087 0.94261 0.96261 0.97185 0.97726 0.99867 1.00792 1.02292 1.02771 1.04533 1.05377 1.05578 1.09197 1.09931 1.10593 1.11497 1.12495 1.12798 1.13782 1.15871 1.16129 1.17967 1.21608 1.22100 1.25102 1.28303 1.30841 1.31821 1.37989 1.42749 1.44719 1.48277 1.54897 1.56935 1.70651 22.28087 22.36002 22.50350 22.52700 22.56674 22.57104 22.57196 22.58767 22.59452 22.62176 22.65041 22.67727 22.69299 22.70615 22.71937 22.74991 22.78491 22.80267 31.55922 41.56584 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 O N 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 -0.191489 -0.154533 -0.167540 -0.589822 -0.637357 0.315365 -0.054997 0.176317 0.547428 -0.392958 -0.374990 -0.453010 -0.420958 -0.214050 -0.230076 0.398234 -0.368633 -0.362749 -0.646623 -0.647078 0.266632 0.245981 0.240474 0.215945 0.246436 0.245797 0.273779 0.222560 0.227676 0.228347 0.233772 0.233180 0.233513 0.230820 0.231477 0.214879 0.232269 0.231179 0.214802 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C C C C C C C C C C C C -0.191489 -0.154533 0.099092 -0.103367 -0.174976 0.315365 -0.054997 0.176317 0.547428 -0.147161 -0.101211 -0.230450 -0.193282 0.014298 0.003696 0.398234 -0.135453 -0.129237 0.030553 0.031171 0.00000 1.18664769e+00 -1.74017266e+00 -4.39361908e-01 3.13791193e+02 -8.70548748e+00 1.92770602e+02 -1.46707471e+01 -6.74012819e+00 1.27844922e+02 -14.0727 -5.3623 -0.0002 0.0006 0.0006 2.4110 14.0588 23.0285 26.8821 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7907 22.9893 26.8347 54.2685 74.3060 84.4488 108.0154 130.0416 157.9731 199.3207 200.8817 208.2681 220.9416 263.0509 310.9846 340.0124 366.7274 393.1939 416.2178 426.4954 467.3688 473.7224 483.0273 510.0768 521.9621 545.2353 591.5476 612.5428 636.6476 667.1505 700.3093 714.9665 731.1706 758.3776 785.3399 805.1001 808.1743 820.0636 850.0989 871.4400 873.1643 903.1728 934.3561 944.8706 949.5703 964.8160 997.5486 1001.0391 1002.2374 1017.7054 1041.9430 1055.5727 1085.9751 1092.2386 1109.9154 1112.4698 1115.5772 1143.8143 1164.0454 1166.6156 1181.3049 1191.5116 1200.0029 1215.6949 1223.6277 1229.2874 1264.8485 1275.8313 1287.6636 1296.2823 1309.8945 1331.8122 1356.9928 1380.4167 1397.8626 1423.6876 1436.4427 1445.8118 1452.6652 1458.8970 1462.3476 1466.3650 1473.1446 1473.4198 1495.2385 1507.8305 1528.1623 1565.7972 1594.3489 1608.2733 1627.5765 1635.2668 2930.6780 2939.7489 2979.9918 2987.4979 2992.8916 2993.2481 2996.4270 3041.2076 3049.0631 3090.9130 3101.1581 3106.7110 3109.7591 3123.6674 3137.2836 3149.0106 3157.9809 3162.3601 3164.4303 3.8303 4.2165 3.8749 4.1400 2.3474 2.7362 2.0706 4.2695 4.9322 1.3395 2.4979 2.1774 2.7373 5.7969 3.5378 3.2051 2.6517 3.3280 2.9504 3.1098 3.1583 3.3894 3.6606 3.1140 2.9842 6.5696 3.5011 5.4324 6.7971 4.7273 3.8268 3.9372 2.4916 2.3035 2.4011 1.6473 1.5294 3.6759 2.7321 1.6435 2.5883 1.5571 1.3977 3.0759 1.3528 1.4612 2.8635 1.4012 2.5032 2.0878 2.9991 1.4997 2.5351 2.4299 1.3109 1.2431 1.3564 1.2149 1.7385 1.1542 1.5626 1.5484 1.1508 1.6975 1.3301 1.9776 2.8622 2.3287 1.4013 1.5944 1.5197 1.4179 3.3999 4.8605 7.5529 1.8834 1.5339 1.4368 2.1662 1.2150 1.0405 1.7685 1.0483 1.1319 1.0829 1.1040 2.6197 6.4858 7.0905 7.9361 10.3725 6.3145 1.0370 1.0398 1.0694 1.0712 1.0646 1.0987 1.1025 1.1018 1.0992 1.0956 1.0935 1.0894 1.0892 1.0860 1.0898 1.0947 1.0925 1.0931 1.1003 0.0004 0.0013 0.0016 0.0072 0.0076 0.0115 0.0142 0.0425 0.0725 0.0314 0.0594 0.0556 0.0787 0.2363 0.2016 0.2183 0.2101 0.3031 0.3011 0.3333 0.4065 0.4481 0.5032 0.4774 0.4790 1.1507 0.7218 1.2009 1.6232 1.2397 1.1058 1.1858 0.7848 0.7806 0.8725 0.6291 0.5885 1.4565 1.1633 0.7354 1.1626 0.7484 0.7189 1.6179 0.7187 0.8014 1.6788 0.8273 1.4814 1.2741 1.9184 0.9845 1.7615 1.7079 0.9515 0.9064 0.9946 0.9365 1.3879 0.9255 1.2847 1.2952 0.9764 1.4781 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