Gaussian 09 GINC-KIMIK2069 CBGUSER 000210516 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.64099999999985 1 1 AuxInfo=1/0/N:12,9,8,20,18,19,16,11,17,13,14,10,5,6,7,15,4,1,3,2/E:(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:41ClONCCCC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s4;s6;s6;s7;s7;s8;s3;s3;s1s10;s11;s15s16;s13;s14;s18s19;s4;s5;s5;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29953.inp" -scrdir="/scratch/" chk=000210516.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 000210516 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 35 16 14 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 34.9688527 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 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 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 15 4 6 5 13 14 5 7 21 22 23 8 9 24 10 11 12 25 26 27 28 29 15 30 16 31 32 33 34 18 35 19 36 17 17 37 38 20 39 20 40 41 1.717 1.4374 1.4753 1.4929 1.3755 1.3805 1.5525 1.5128 1.1139 1.1156 1.1244 1.5329 1.5206 1.1118 1.3996 1.402 1.5236 1.1092 1.1102 1.0951 1.0953 1.1014 1.3967 1.0999 1.3992 1.0888 1.1019 1.0976 1.098 1.3977 1.1204 1.3935 1.1025 1.3986 1.3981 1.0925 1.093 1.3969 1.0989 1.403 1.099 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 13 2 2 2 5 5 7 3 3 3 4 4 22 2 2 2 8 8 9 4 4 10 6 6 6 12 12 25 6 6 6 27 27 28 7 7 15 7 7 16 8 8 8 32 32 33 3 3 18 3 3 19 1 1 10 11 11 17 15 15 16 13 13 20 14 14 20 18 18 19 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 13 14 14 5 7 21 7 21 21 4 22 23 22 23 23 8 9 24 9 24 24 10 11 11 12 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 32 33 34 33 34 34 18 35 35 19 36 36 10 17 17 17 37 37 16 38 38 20 39 39 20 40 40 19 41 41 116.782 119.5295 120.0126 120.4533 102.5402 112.3652 108.9642 108.5865 112.1155 111.929 112.3078 110.8908 108.8528 109.9422 108.3279 106.2989 101.9593 108.6657 108.1276 113.5249 112.3606 111.5744 119.8827 119.7918 120.3238 112.1039 109.6036 109.6385 109.8484 109.8332 105.6073 112.4461 112.419 110.8415 107.8689 106.6741 106.2273 118.8219 120.3396 120.8138 119.8874 120.7722 119.3375 111.6275 112.1123 111.2829 107.4584 107.3078 106.7746 120.2217 117.4195 122.347 120.1696 118.6 121.2299 118.8861 119.3871 121.7267 120.4845 119.895 119.62 118.7545 120.5085 120.7363 120.0691 119.2169 120.7138 120.0526 119.5 120.4473 119.0323 120.6405 120.3273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 13 13 13 14 14 14 5 5 14 14 5 5 13 13 2 2 2 7 7 7 21 21 21 2 2 5 5 21 21 2 2 2 9 9 9 24 24 24 2 2 2 8 8 8 24 24 24 4 4 11 11 4 4 10 10 6 6 6 25 25 25 26 26 26 7 7 30 30 7 7 31 31 3 3 35 35 3 3 36 36 1 1 10 10 11 11 37 37 13 13 39 39 14 14 40 40 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 6 6 6 5 5 5 5 5 5 13 13 13 13 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 5 7 21 8 9 24 4 22 23 4 22 23 18 35 18 35 19 36 19 36 3 22 23 3 22 23 3 22 23 10 11 10 11 10 11 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 16 31 16 31 32 33 34 32 33 34 32 33 34 1 17 1 17 17 37 17 37 20 39 20 39 20 40 20 40 16 38 16 38 15 38 15 38 19 41 19 41 18 41 18 41 174.7252 -68.8766 55.7622 160.5025 -79.3513 41.9131 56.0084 179.458 -63.9425 -124.7675 -1.3179 115.2816 178.8552 -2.3616 -0.3654 178.4178 -178.8728 0.8644 0.344 -179.9187 -70.3394 165.6818 49.916 170.579 46.6002 -69.1656 46.3882 -77.5906 166.6436 -27.5411 152.9311 85.169 -94.3588 -150.5294 29.9428 -83.4506 38.8027 154.2909 159.8692 -77.8775 37.6108 32.0823 154.3356 -90.1762 -57.4683 64.5079 -176.7728 55.2131 177.1894 -64.0913 -176.5938 -54.6176 64.1017 -179.3073 2.4839 0.2179 -177.9909 179.222 -1.4086 -0.3036 179.0657 53.4581 -67.1691 173.3196 -68.6557 170.717 51.2057 175.6056 54.9784 -64.5329 -179.8105 0.0974 -1.6105 178.2974 0.0741 179.8228 -179.3043 0.4444 0.0768 -179.7496 -178.6447 1.5289 -0.0341 179.8689 -179.7643 0.1386 179.5856 -0.1071 -0.3218 179.9854 0.233 179.9251 -179.5163 0.1757 0.2275 -179.7684 -179.9488 0.0553 -0.2485 179.7474 179.8495 -0.1546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 12338 LenP2D= 39033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.94D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00298 0.00382 0.00451 0.00512 0.00551 0.01130 0.01284 0.01421 0.01592 0.01950 0.02056 0.02065 0.02069 0.02086 0.02096 0.02101 0.02107 0.02109 0.02109 0.02117 0.02119 0.02124 0.02128 0.02132 0.02147 0.03497 0.04246 0.04591 0.04848 0.05093 0.05412 0.05437 0.05535 0.05580 0.05591 0.05769 0.06114 0.07762 0.08159 0.08829 0.09214 0.12426 0.12783 0.15162 0.15379 0.15881 0.15986 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16007 0.16059 0.16093 0.16180 0.17399 0.18600 0.19581 0.20626 0.21577 0.21982 0.22005 0.22030 0.22500 0.23322 0.23640 0.23688 0.24755 0.24990 0.26070 0.26940 0.29764 0.30091 0.30327 0.31150 0.31256 0.31574 0.31906 0.32177 0.32372 0.32502 0.32634 0.32767 0.32867 0.33445 0.33589 0.33599 0.33793 0.33816 0.33844 0.33874 0.33967 0.34069 0.34147 0.34308 0.34467 0.34522 0.34928 0.36186 0.38029 0.41320 0.41773 0.41874 0.42277 0.43162 0.45292 0.45814 0.45914 0.45961 0.46409 0.47856 0.48700 0.49937 RFO step: Lambda=-1.23797099D-07. 1 2 3 0.00231775 0.00000243 0.00000000 0.00000147 0.00000043 0.00000043 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 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 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 3.43072 2.76358 2.84624 2.83731 2.60229 2.60153 2.93244 2.88656 2.10096 2.08146 2.08376 2.90616 2.90361 2.09672 2.67941 2.67524 2.91494 2.09481 2.09211 2.08813 2.08838 2.08750 2.65723 2.06943 2.67166 2.07250 2.08726 2.08962 2.08627 2.65203 2.05978 2.64740 2.06359 2.66554 2.67007 2.06815 2.06676 2.67041 2.06402 2.67517 2.06407 2.06680 2.02804 2.07682 2.09412 2.11142 1.81864 1.99386 1.93499 1.90336 1.90440 1.90533 1.95960 1.89383 1.88832 1.92131 1.90178 1.89784 1.84206 1.93299 1.87046 1.97355 1.91234 1.92796 2.08829 2.10245 2.09215 1.99228 1.89618 1.87351 1.92731 1.91240 1.85660 1.93331 1.96511 1.91404 1.89834 1.88493 1.86525 2.07743 2.10408 2.10111 2.09586 2.09849 2.08878 1.94192 1.94122 1.93295 1.88425 1.88400 1.87697 2.09751 2.02738 2.15818 2.10514 2.03643 2.14157 2.07408 2.08090 2.12821 2.10321 2.09752 2.08243 2.06947 2.10275 2.11093 2.08912 2.07578 2.11828 2.08276 2.08036 2.12004 2.08037 2.10242 2.10038 3.09360 -1.11443 1.04712 2.90757 -1.23387 0.87023 1.31895 -2.83666 -0.78041 -1.77957 0.34800 2.40425 -3.10846 0.01729 -0.01038 3.11537 3.10486 -0.04578 0.00721 3.13976 -1.06980 3.10154 1.02174 3.07756 0.96571 -1.11409 0.99774 -1.11411 3.08928 -0.75448 2.41303 1.27207 -1.84360 -2.93187 0.23564 -1.10345 1.05563 3.05665 3.06414 -1.05997 0.94105 0.90526 3.06434 -1.21783 -1.03625 1.09374 -3.11511 1.02712 -3.12608 -1.05175 -3.10581 -0.97582 1.09852 -3.11381 0.06379 0.00202 -3.10357 3.10931 -0.04462 -0.00631 3.12295 1.07050 -1.03093 -3.11715 -1.07171 3.11005 1.02383 -3.11118 1.07058 -1.01564 -3.13403 0.00504 -0.02838 3.11069 0.00368 3.13671 -3.12564 0.00739 0.00666 -3.13289 -3.11785 0.02579 -0.00035 3.13465 -3.13233 0.00267 3.13144 -0.00155 -0.00762 -3.14060 0.00317 3.13611 -3.12993 0.00301 0.00009 -3.13683 3.13958 0.00266 -0.00320 3.13372 -3.13804 -0.00112 -0.00003 -0.00002 0.00008 0.00000 -0.00001 0.00004 0.00008 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00002 -0.00020 0.00004 -0.00004 0.00009 0.00012 -0.00005 -0.00010 -0.00003 -0.00004 0.00006 -0.00004 -0.00011 0.00001 -0.00003 0.00010 -0.00010 0.00005 0.00005 -0.00003 0.00000 -0.00007 0.00000 0.00009 0.00000 0.00020 -0.00001 -0.00009 -0.00001 -0.00009 -0.00002 -0.00010 -0.00007 0.00016 0.00001 -0.00001 0.00000 0.00001 -0.00017 0.00004 0.00015 -0.00006 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00009 0.00000 0.00009 -0.00001 0.00003 -0.00002 -0.00004 0.00009 -0.00005 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00016 -0.00027 -0.00037 -0.00024 -0.00021 -0.00018 0.00097 0.00098 0.00098 0.00081 0.00083 0.00082 0.00014 0.00001 0.00030 0.00017 -0.00004 -0.00005 -0.00020 -0.00021 0.00090 0.00076 0.00088 0.00095 0.00080 0.00093 0.00109 0.00095 0.00107 0.00131 0.00139 0.00147 0.00155 0.00138 0.00146 0.00087 0.00085 0.00082 0.00087 0.00085 0.00082 0.00076 0.00074 0.00071 -0.00049 -0.00036 -0.00045 -0.00043 -0.00030 -0.00039 -0.00040 -0.00027 -0.00036 0.00014 0.00013 0.00005 0.00005 -0.00016 -0.00008 -0.00008 0.00000 -0.00047 -0.00056 -0.00051 -0.00045 -0.00053 -0.00048 -0.00051 -0.00059 -0.00055 -0.00007 -0.00004 -0.00007 -0.00004 0.00008 0.00012 0.00000 0.00004 -0.00023 0.00009 -0.00009 0.00022 0.00003 0.00012 0.00004 0.00013 0.00007 -0.00013 0.00004 -0.00016 -0.00006 0.00014 -0.00010 0.00010 0.00007 0.00018 -0.00026 -0.00014 0.00003 -0.00009 -0.00006 -0.00017 -0.00004 -0.00003 0.00035 -0.00007 -0.00008 0.00014 0.00035 -0.00001 -0.00002 0.00002 -0.00002 0.00006 -0.00012 0.00002 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00009 0.00001 -0.00001 -0.00007 -0.00009 -0.00002 0.00003 -0.00009 -0.00002 0.00007 0.00003 -0.00007 0.00002 -0.00010 0.00006 0.00001 -0.00002 -0.00010 0.00002 0.00003 0.00002 0.00001 -0.00027 0.00012 -0.00006 -0.00006 0.00024 -0.00014 -0.00004 -0.00017 -0.00001 0.00011 -0.00006 0.00014 0.00005 -0.00005 -0.00013 0.00005 -0.00001 -0.00011 -0.00016 0.00018 0.00008 0.00000 -0.00008 0.00003 0.00005 -0.00022 0.00003 0.00027 0.00000 0.00007 -0.00013 0.00014 -0.00001 -0.00026 0.00009 -0.00004 0.00007 -0.00010 -0.00013 0.00022 -0.00001 -0.00001 0.00002 -0.00024 -0.00003 0.00024 0.00020 -0.00022 0.00006 0.00003 0.00011 -0.00013 0.00000 -0.00004 0.00004 -0.00013 0.00001 0.00012 0.00002 0.00005 -0.00007 -0.00007 0.00011 -0.00004 0.00002 -0.00005 0.00002 0.00004 0.00001 -0.00005 -0.00003 0.00005 -0.00002 -0.00091 -0.00103 -0.00102 -0.00019 -0.00004 -0.00020 0.00092 0.00092 0.00109 0.00087 0.00087 0.00103 0.00014 0.00007 0.00020 0.00012 -0.00018 -0.00021 -0.00024 -0.00027 0.00133 0.00122 0.00127 0.00143 0.00133 0.00137 0.00141 0.00130 0.00135 0.00233 0.00259 0.00244 0.00270 0.00240 0.00265 0.00002 -0.00012 -0.00013 0.00006 -0.00008 -0.00009 -0.00013 -0.00027 -0.00028 -0.00026 -0.00005 -0.00013 -0.00023 -0.00002 -0.00011 0.00000 0.00021 0.00013 0.00035 0.00041 0.00010 0.00016 -0.00049 -0.00066 -0.00023 -0.00040 -0.00154 -0.00161 -0.00182 -0.00142 -0.00148 -0.00169 -0.00129 -0.00136 -0.00157 0.00009 0.00012 0.00002 0.00005 0.00015 0.00021 0.00032 0.00038 -0.00005 0.00013 0.00003 0.00021 0.00014 0.00012 0.00017 0.00015 -0.00016 -0.00018 -0.00019 -0.00021 0.00006 0.00007 0.00000 0.00001 -0.00005 0.00003 -0.00023 -0.00015 0.00001 -0.00007 0.00003 -0.00005 3.43068 2.76355 2.84659 2.83725 2.60221 2.60167 2.93279 2.88655 2.10094 2.08148 2.08374 2.90622 2.90349 2.09674 2.67936 2.67526 2.91497 2.09482 2.09212 2.08808 2.08829 2.08750 2.65722 2.06936 2.67157 2.07247 2.08729 2.08953 2.08626 2.65210 2.05981 2.64733 2.06360 2.66544 2.67013 2.06816 2.06674 2.67031 2.06404 2.67519 2.06409 2.06681 2.02777 2.07694 2.09406 2.11137 1.81888 1.99372 1.93495 1.90319 1.90440 1.90544 1.95954 1.89397 1.88837 1.92127 1.90165 1.89789 1.84205 1.93288 1.87030 1.97372 1.91242 1.92796 2.08821 2.10248 2.09220 1.99206 1.89620 1.87378 1.92731 1.91247 1.85646 1.93346 1.96510 1.91378 1.89843 1.88489 1.86533 2.07733 2.10395 2.10133 2.09584 2.09848 2.08880 1.94168 1.94119 1.93319 1.88445 1.88378 1.87702 2.09754 2.02748 2.15804 2.10514 2.03639 2.14162 2.07394 2.08091 2.12833 2.10323 2.09757 2.08236 2.06940 2.10285 2.11090 2.08914 2.07574 2.11831 2.08280 2.08037 2.11999 2.08034 2.10247 2.10036 3.09269 -1.11546 1.04610 2.90738 -1.23391 0.87003 1.31987 -2.83574 -0.77932 -1.77870 0.34887 2.40529 -3.10831 0.01736 -0.01018 3.11549 3.10468 -0.04599 0.00697 3.13949 -1.06847 3.10276 1.02301 3.07899 0.96704 -1.11271 0.99914 -1.11280 3.09063 -0.75215 2.41562 1.27451 -1.84090 -2.92947 0.23830 -1.10343 1.05551 3.05652 3.06420 -1.06005 0.94096 0.90513 3.06406 -1.21811 -1.03651 1.09369 -3.11524 1.02688 -3.12610 -1.05186 -3.10581 -0.97561 1.09864 -3.11346 0.06420 0.00211 -3.10342 3.10882 -0.04528 -0.00654 3.12255 1.06896 -1.03254 -3.11897 -1.07312 3.10857 1.02214 -3.11248 1.06921 -1.01721 -3.13394 0.00516 -0.02836 3.11074 0.00384 3.13692 -3.12531 0.00777 0.00661 -3.13276 -3.11782 0.02600 -0.00021 3.13477 -3.13217 0.00281 3.13128 -0.00172 -0.00781 -3.14081 0.00323 3.13619 -3.12994 0.00302 0.00003 -3.13680 3.13934 0.00252 -0.00319 3.13364 -3.13801 -0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000016 0.009985 0.002318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.729650e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 15 4 6 5 13 14 5 7 21 22 23 8 9 24 10 11 12 25 26 27 28 29 15 30 16 31 32 33 34 18 35 19 36 17 17 37 38 20 39 20 40 41 1.8155 1.4624 1.5062 1.5014 1.3771 1.3767 1.5518 1.5275 1.1118 1.1015 1.1027 1.5379 1.5365 1.1095 1.4179 1.4157 1.5425 1.1085 1.1071 1.105 1.1051 1.1047 1.4061 1.0951 1.4138 1.0967 1.1045 1.1058 1.104 1.4034 1.09 1.4009 1.092 1.4105 1.4129 1.0944 1.0937 1.4131 1.0922 1.4156 1.0923 1.0937 -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 = 0.0001|-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 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 4 5 5 13 2 2 2 5 5 7 3 3 3 4 4 22 2 2 2 8 8 9 4 4 10 6 6 6 12 12 25 6 6 6 27 27 28 7 7 15 7 7 16 8 8 8 32 32 33 3 3 18 3 3 19 1 1 10 11 11 17 15 15 16 13 13 20 14 14 20 18 18 19 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 13 14 14 5 7 21 7 21 21 4 22 23 22 23 23 8 9 24 9 24 24 10 11 11 12 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 32 33 34 33 34 34 18 35 35 19 36 36 10 17 17 17 37 37 16 38 38 20 39 39 20 40 40 19 41 41 116.198 118.9932 119.9842 120.9756 104.2002 114.2397 110.867 109.0545 109.1144 109.1672 112.2765 108.5086 108.1927 110.0831 108.9641 108.7382 105.5423 110.752 107.1694 113.0758 109.5689 110.464 119.6501 120.4616 119.8716 114.1494 108.6429 107.3441 110.4269 109.5723 106.3752 110.7707 112.5928 109.6663 108.7667 107.9984 106.871 119.0281 120.5546 120.3849 120.0837 120.2345 119.678 111.264 111.2236 110.7499 107.9597 107.9455 107.5423 120.1786 116.1601 123.6546 120.6157 116.679 122.7032 118.8358 119.2266 121.9375 120.5052 120.1788 119.3142 118.5721 120.4784 120.9476 119.6976 118.9337 121.3686 119.3334 119.1959 121.4695 119.1967 120.4599 120.3428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 13 13 13 14 14 14 5 5 14 14 5 5 13 13 2 2 2 7 7 7 21 21 21 2 2 5 5 21 21 2 2 2 9 9 9 24 24 24 2 2 2 8 8 8 24 24 24 4 4 11 11 4 4 10 10 6 6 6 25 25 25 26 26 26 7 7 30 30 7 7 31 31 3 3 35 35 3 3 36 36 1 1 10 10 11 11 37 37 13 13 39 39 14 14 40 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 4 4 4 6 6 6 5 5 5 5 5 5 13 13 13 13 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 5 7 21 8 9 24 4 22 23 4 22 23 18 35 18 35 19 36 19 36 3 22 23 3 22 23 3 22 23 10 11 10 11 10 11 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 16 31 16 31 32 33 34 32 33 34 32 33 34 1 17 1 17 17 37 17 37 20 39 20 39 20 40 20 40 16 38 16 38 15 38 15 38 19 41 19 41 18 41 18 177.25 -63.8521 59.9953 166.5914 -70.6956 49.8606 75.5702 -162.5288 -44.7144 -101.9619 19.9391 137.7535 -178.1015 0.9905 -0.5947 178.4973 177.8956 -2.6228 0.4132 179.8948 -61.295 177.7053 58.5416 176.331 55.3313 -63.8324 57.1661 -63.8337 177.0026 -43.2286 138.2566 72.8841 -105.6307 -167.9838 13.5014 -63.2229 60.483 175.1331 175.5623 -60.7319 53.9182 51.8676 175.5735 -69.7764 -59.3726 62.6667 -178.4827 58.8494 -179.1112 -60.2607 -177.9496 -55.9102 62.9403 -178.4082 3.6547 0.1155 -177.8216 178.1502 -2.5568 -0.3613 178.9317 61.335 -59.0679 -178.5993 -61.4044 178.1927 58.6614 -178.2576 61.3395 -58.1919 -179.5665 0.2886 -1.6258 178.2292 0.211 179.7204 -179.0859 0.4234 0.3814 -179.5011 -178.6395 1.4779 -0.0198 179.6023 -179.4693 0.1528 179.4182 -0.0886 -0.4363 -179.9431 0.1817 179.686 -179.3319 0.1725 0.0049 -179.7269 179.8845 0.1527 -0.1834 179.5488 -179.7966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.64099999999985 AuxInfo=1/0/N:12,9,8,20,18,19,16,11,17,13,14,10,5,6,7,15,4,1,3,2/E:(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:41ClONCCCC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s4;s6;s6;s7;s7;s8;s3;s3;s1s10;s11;s15s16;s13;s14;s18s19;s4;s5;s5;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.266523 0.000000 7.176690 2.912603 0.000000 5.204046 1.437379 2.529525 0.000000 5.763476 2.333493 1.492935 1.552455 0.000000 5.427537 1.475273 4.237297 2.480624 3.735711 0.000000 3.983143 2.451417 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4.726180 5.146044 5.896697 5.127927 8.042047 7.638473 7.219052 5.614196 6.716920 5.019555 2.506975 7.275924 6.822172 8.449336 7.723199 6.692450 0.000000 2.923027 6.216818 7.603170 5.461405 6.120765 6.341679 3.934287 7.274115 7.216144 3.449806 3.449783 6.891804 8.361393 8.353902 2.179614 2.186755 1.093682 9.739211 9.730882 10.368111 5.928887 5.916746 6.018693 5.397768 8.186477 7.690861 8.158396 6.856363 7.578617 4.347854 4.352176 6.726894 6.114126 7.826677 7.950424 7.949817 2.511250 0.000000 9.299002 4.504945 3.390038 5.199773 4.635776 5.418509 6.620567 5.327891 5.600514 7.032517 7.740162 5.842662 2.155378 3.883100 8.426170 9.029500 9.345357 1.092234 3.441317 2.190150 5.416384 5.473648 4.720769 6.423295 4.434330 6.179838 4.801706 6.038928 6.473372 6.443301 7.745660 5.295529 6.832598 6.139395 2.536449 4.972832 9.913929 10.408808 0.000000 10.374256 5.916905 3.393311 5.480999 4.648479 7.002075 6.780787 7.818742 6.682316 7.769576 7.242008 8.584441 3.890817 2.156046 8.991944 8.554058 9.361867 3.441603 1.092261 2.193509 5.089992 4.633253 5.391545 7.734386 7.303887 8.642742 6.095011 6.355802 7.687659 7.749729 6.767808 8.013399 9.252816 9.305534 4.977606 2.523981 9.084210 10.394459 4.365374 0.000000 10.862861 5.937004 3.889679 6.120711 5.390607 6.901340 7.600856 7.233065 6.663867 8.351081 8.411077 7.979954 3.429884 3.425520 9.714965 9.775749 10.377020 2.181759 2.182779 1.093704 5.958437 5.845748 5.840543 7.861124 6.424433 8.023202 5.803924 6.745734 7.582535 8.021140 8.122083 7.450919 8.871341 8.438288 4.366694 4.357949 10.485097 11.454621 2.536134 2.538386 0.000000 0.4451715 0.1703362 0.1516880 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= 237 237 238 239 239 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 12311 LenP2D= 38828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.81D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 237 237 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1248.69784603749 -1248.42251756574 0.275328471757 -1248.86943056874 -0.446913002999 -1249.03769329819 -0.168262729456 -1249.03519456395 0.002498734240 -1249.03990355857 -0.004708994622 -1249.04755597071 -0.007652412137 -1249.04788386321 -0.000327892501 -1249.04791698945 -0.000033126240 -1249.04792459663 -0.000007607182 -1249.04796322584 -0.000038629211 -1249.04796741416 -0.000004188320 -1249.04796695207 0.000000462088 -1249.04796756211 -0.000000610032 -1249.04796756847 -0.000000006360 -1249.04796756871 -0.000000000239 -1249.04796756878 -0.000000000079 -1249.04796756878 0.000000000006 -1249.04796757 18 1.244402639992e+03 -6.239051593417e+03 2.079923434930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. 4.16693578e+00 1.10896661e+00 8.30921366e-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 17 8 7 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 -0.029859963 -0.010212921 -0.035071400 -0.000695158 0.000157615 -0.010926141 0.002313054 0.006679314 0.000922420 0.004175007 0.007326989 -0.003403245 -0.012160137 0.008608277 -0.003551064 0.006007369 -0.006079950 -0.003858832 0.006420229 -0.001426065 0.006627368 -0.001431381 -0.013079424 0.002556541 -0.001773251 -0.008291130 0.009026863 0.004196219 -0.001691173 -0.008146367 0.002789360 0.002309314 0.005743185 -0.005050526 -0.000648158 -0.009047423 -0.007317210 -0.015954865 -0.010233138 -0.005354466 0.005560338 0.002291516 0.016745707 0.005858351 0.018776280 -0.003393342 0.006284579 0.010196038 -0.008664676 0.003270243 0.002770178 0.001947434 -0.012916869 -0.004498733 0.007072604 0.012594759 0.006063143 0.015009160 0.000256647 0.000925966 -0.001742705 0.007499654 0.000541314 0.007934154 -0.007043102 -0.000595230 0.003867272 -0.003022755 0.011147598 0.001699172 -0.003836559 -0.001858206 0.000441266 0.001426796 0.003332211 -0.001292057 0.001740493 0.000307598 0.004953598 0.000159077 -0.005468543 0.000290666 0.004247548 0.005855347 -0.002038766 -0.001868852 0.000499460 -0.002018199 0.006760472 0.005619910 0.003912370 0.000263740 0.003885177 0.001173323 -0.003664725 -0.003418073 -0.003287665 -0.001146169 0.003805878 0.000188870 -0.001706138 -0.003987214 0.007002089 0.017301473 0.006054867 -0.000360250 -0.007479524 -0.003358835 -0.000935276 0.000562874 0.001018556 -0.000724556 -0.000196666 -0.000328938 -0.003113235 0.003161993 0.001124877 -0.003801630 -0.002304596 -0.001204815 -0.003124474 0.000539094 -0.000136093 0.035071400 0.007372066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1249.06752274692 -1249.06754252208 -0.000019775161 -1249.06771182416 -0.000169302078 -1249.06771204495 -0.000000220789 -1249.06771374173 -0.000001696776 -1249.06771613036 -0.000002388638 -1249.06771625645 -0.000000126086 -1249.06771625909 -0.000000002643 -1249.06771625923 -0.000000000133 -1249.06771625924 -0.000000000016 -1249.06771626 10 1.243710583123e+03 -6.192711275294e+03 2.057244677152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. (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 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 -100.791435 -18.888060 -14.263393 -10.133242 -10.127338 -10.100923 -10.097835 -10.097825 -10.092558 -10.090129 -10.066257 -10.056396 -10.037064 -10.023160 -10.021467 -10.019234 -10.018904 -9.991500 -9.989382 -9.970907 -9.270355 -7.096316 -7.082369 -7.081821 -1.099955 -1.053961 -0.929796 -0.910729 -0.888232 -0.870998 -0.848810 -0.814050 -0.799418 -0.773768 -0.769772 -0.755003 -0.748157 -0.718784 -0.673342 -0.660694 -0.646836 -0.644294 -0.627627 -0.617308 -0.605127 -0.587153 -0.576907 -0.576040 -0.569299 -0.563950 -0.525905 -0.519688 -0.517227 -0.509422 -0.500549 -0.499638 -0.495705 -0.485333 -0.482200 -0.475131 -0.468718 -0.452478 -0.448098 -0.439622 -0.437657 -0.422967 -0.422192 -0.421052 -0.402836 -0.397738 -0.390079 -0.383992 -0.375821 -0.355821 -0.342605 -0.332980 -0.319386 -0.258006 -0.224016 -0.160319 -0.150674 -0.103005 -0.101976 -0.085085 -0.055169 -0.053941 -0.046302 -0.040798 -0.025137 -0.022158 -0.020866 -0.012119 -0.008037 -0.004289 0.003367 0.007225 0.010958 0.018468 0.027723 0.033724 0.037062 0.037751 0.046869 0.053843 0.055135 0.070533 0.073097 0.075586 0.080252 0.086881 0.091372 0.100934 0.102927 0.108093 0.110331 0.113800 0.118442 0.122433 0.128271 0.142399 0.146359 0.150830 0.152776 0.157321 0.162087 0.174490 0.176924 0.181587 0.192543 0.197951 0.199804 0.201009 0.203033 0.214257 0.217595 0.222800 0.228581 0.233076 0.237808 0.242767 0.251131 0.255847 0.262209 0.268494 0.274291 0.280327 0.287601 0.288213 0.298280 0.304143 0.309484 0.312450 0.316654 0.324890 0.333262 0.353743 0.362306 0.372282 0.378793 0.387089 0.397332 0.408004 0.417050 0.430294 0.434662 0.435458 0.450791 0.474554 0.482917 0.487023 0.503401 0.517427 0.528568 0.541094 0.548738 0.569198 0.587664 0.613446 0.622812 0.648549 0.672709 0.698251 0.714570 0.723796 0.741041 0.746718 0.756336 0.769086 0.780873 0.787012 0.809839 0.817154 0.825849 0.831507 0.850017 0.876413 0.883939 0.901568 0.923117 0.931085 0.936320 0.954342 0.969903 0.981189 0.986298 1.004268 1.013777 1.022450 1.027290 1.037810 1.052978 1.059522 1.085360 1.109984 1.132332 1.144791 1.166591 1.178456 1.192284 1.231981 1.265142 1.292255 1.295837 1.350919 1.392768 1.695860 5.789244 5.821194 5.823626 8.735385 22.136724 22.210653 22.296763 22.369289 22.376833 22.401871 22.432135 22.459907 22.462995 22.501144 22.520742 22.538276 22.544238 22.549907 22.570855 22.590663 22.673659 31.275268 41.456111 217.639058 137.016852 29.117386 22.045479 15.955403 15.955154 15.955955 15.958255 15.955723 15.954763 15.954558 15.956043 15.960464 15.954477 15.953106 15.954716 15.955105 15.955406 15.957470 15.955992 15.957439 21.398230 20.478970 20.497714 20.497972 1.914936 2.428021 1.589417 1.755247 1.704186 2.016355 1.915341 1.543079 1.658764 1.980808 1.611696 1.411243 1.630516 1.553316 1.461417 1.353538 1.434004 1.422322 1.426298 1.413794 1.467637 1.283627 1.318515 1.236367 1.228229 1.226507 1.454102 1.268875 1.378394 1.299294 1.398522 1.370038 1.336393 1.467174 1.326450 1.139828 1.089101 1.127617 1.215528 1.347494 1.361289 1.402833 1.365261 1.329785 1.374231 1.497876 1.176398 1.641920 1.611120 2.399948 1.400752 2.008173 1.779080 1.673909 1.482109 1.522198 1.505338 2.642391 1.736522 1.727789 1.765703 1.486515 1.588674 1.244149 1.531268 1.386051 1.396540 1.485442 1.302781 1.486345 1.333337 1.163456 1.324922 1.265943 1.308214 1.217298 1.148959 1.297514 1.327366 1.248790 1.225746 1.335748 1.114767 1.649544 1.280622 1.365152 1.237410 1.328336 1.285105 1.238101 1.293203 1.347588 1.271043 1.417400 1.331474 1.514835 1.299678 1.302015 1.314929 1.718944 1.487352 1.364465 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6PY 6PZ 3 N 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 40 H 1S 2S 41 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|40 H 1S|2S|41 H 1S|2S 0.74385 1.22400 0.97489 1.00994 1.09269 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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 Cl O N 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 -0.015818 -0.340687 -0.052327 -0.128441 -0.507449 0.079260 0.488756 -0.384440 -0.704421 -0.305698 -0.454884 -0.676794 -0.063186 -0.122458 -0.133474 -0.193384 -0.222597 -0.201692 -0.179708 -0.138339 0.221790 0.272219 0.290017 0.220069 0.196252 0.216356 0.217728 0.212445 0.245683 0.275306 0.243107 0.201810 0.221342 0.235625 0.322710 0.286080 0.252287 0.276564 0.280870 0.280179 0.289343 1.00000 4.09846287e+00 1.04087348e+00 7.32425248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.4173 2.6456 1.8616 10.9080 -63.9864 -106.2426 -110.6676 8.6055 -11.0228 8.3581 29.6458 -12.6104 -17.0354 8.6055 -11.0228 8.3581 332.6950 0.3725 18.8068 54.7343 69.3230 25.2751 36.0316 13.1957 15.9538 6.8271 -4955.9441 -1923.7317 -1176.6508 89.2765 -199.4642 82.5082 -138.7128 -28.2339 -111.7561 -1350.9174 -1192.1368 -514.6519 105.2326 35.2967 -29.0290 0 -1249.0677163 7.728E-9 2.617E-5 22.0409211,-9.3755053,-12.6654158,6.3980018,-8.1951822,6.2140775 C01 [X(C17H21Cl1N1O1)] 4.6226069 1.1886359 0.8040237 @ 0.000025957 0.000004076 0.000023486 -0.000006564 0.000076932 -0.000010907 -0.000031408 -0.000049314 -0.000030008 0.000002754 -0.000061174 0.000013234 0.000042233 0.000075525 -0.000003555 -0.000013560 -0.000090717 0.000067222 -0.000020605 0.000006991 -0.000001323 0.000008884 0.000013224 -0.000012908 0.000018273 0.000070497 -0.000032580 -0.000013499 -0.000021407 -0.000054764 -0.000026462 0.000010567 -0.000000465 -0.000040906 0.000000207 0.000001103 -0.000007108 0.000045480 0.000013452 0.000054147 0.000015184 0.000022509 0.000002692 0.000015261 0.000067141 0.000052876 -0.000016604 0.000005677 -0.000025775 -0.000013978 -0.000059757 0.000040001 0.000023687 0.000043978 -0.000039664 -0.000005679 -0.000001476 -0.000022429 -0.000022390 -0.000019965 -0.000006014 -0.000020567 -0.000002486 -0.000008035 0.000013129 0.000014990 -0.000004086 0.000002461 0.000004994 -0.000003833 0.000011677 0.000000043 -0.000004630 -0.000016900 -0.000009612 0.000001402 -0.000016594 -0.000021112 -0.000021052 -0.000013246 0.000009883 0.000001476 -0.000022072 -0.000024849 -0.000010235 -0.000012283 -0.000018937 0.000008635 -0.000001320 0.000023797 -0.000008557 -0.000019512 -0.000003626 0.000018574 0.000000871 -0.000000076 0.000025658 -0.000011377 -0.000006121 0.000001075 0.000030769 -0.000019656 -0.000004461 -0.000010571 -0.000010340 -0.000003952 0.000007039 0.000012142 -0.000006214 -0.000004336 0.000001302 0.000007899 0.000000124 0.000010573 0.000002797 0.000004826 -0.000010196 0.000007770 -0.000002790 0.000013983 0.000005946 0.000004303 0.000005210 269.64099999999985 AuxInfo=1/0/N:12,9,8,20,18,19,16,11,17,13,14,10,5,6,7,15,4,1,3,2/E:(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:41ClONCCCC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s4;s6;s6;s7;s7;s8;s3;s3;s1s10;s11;s15s16;s13;s14;s18s19;s4;s5;s5;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000210516 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.64099999999985 1 1 AuxInfo=1/0/N:12,9,8,20,18,19,16,11,17,13,14,10,5,6,7,15,4,1,3,2/E:(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:41ClONCCCC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s4;s6;s6;s7;s7;s8;s3;s3;s1s10;s11;s15s16;s13;s14;s18s19;s4;s5;s5;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30682.inp" -scrdir="/scratch/" chk=000210516-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 000210516 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 35 16 14 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 34.9688527 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 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 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000276 0.000057 0.101453 0.027007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.498388e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1642.6882359708 250 576 250 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 269.64099999999985 AuxInfo=1/0/N:12,9,8,20,18,19,16,11,17,13,14,10,5,6,7,15,4,1,3,2/E:(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:41ClONCCCC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s4;s6;s6;s7;s7;s8;s3;s3;s1s10;s11;s15s16;s13;s14;s18s19;s4;s5;s5;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.523294 0.000000 7.123728 2.863054 0.000000 5.322380 1.462426 2.535506 0.000000 5.731167 2.379100 1.501442 1.551782 0.000000 5.789593 1.506166 4.251713 2.520329 3.800155 0.000000 4.102306 2.511212 3.857609 1.527499 2.507780 3.113599 0.000000 6.170669 2.423818 5.038168 3.777950 4.767985 1.537873 4.351270 0.000000 7.122122 2.503885 4.583222 3.131991 4.433906 1.536524 3.930965 2.564819 0.000000 2.781291 2.984496 4.574711 2.546862 3.176329 3.526550 1.417881 4.366397 4.721493 0.000000 4.620708 3.713882 4.771216 2.555373 3.489599 4.046194 1.415675 5.427427 4.498066 2.452343 0.000000 5.233389 2.977304 5.484698 4.232374 4.993680 2.585624 4.481503 1.542522 3.952996 4.002513 5.694933 0.000000 7.477133 2.847112 1.377073 3.201988 2.480928 4.128075 4.582985 4.505505 4.542892 5.067744 5.692540 4.929592 0.000000 8.218632 4.023733 1.376668 3.450973 2.493099 5.277768 4.711571 6.187890 5.286832 5.629229 5.322759 6.784425 2.396446 0.000000 1.815461 4.346622 5.888414 3.833130 4.431354 4.664446 2.433621 5.448427 5.807632 1.406145 2.805287 4.935287 6.450851 6.859181 0.000000 4.101063 4.885154 6.051646 3.853899 4.670451 5.079322 2.451412 6.335012 5.643980 2.830558 1.413779 6.383259 6.958243 6.622666 2.427427 0.000000 2.790379 5.154827 6.539656 4.367800 5.068637 5.352604 2.840652 6.356901 6.228451 2.462788 2.454217 6.069411 7.295759 7.309592 1.410544 1.412939 0.000000 8.861974 4.032492 2.410154 4.460277 3.778769 5.106885 5.909869 5.323394 5.242928 6.457692 6.943098 5.891712 1.403394 2.791310 7.846532 8.256929 8.666251 0.000000 9.505979 4.948206 2.412940 4.644685 3.787758 6.088568 6.010661 6.829186 5.908457 6.913932 6.635984 7.537884 2.799005 1.400944 8.190241 7.969106 8.676422 2.439802 0.000000 9.799696 4.956300 2.795994 5.065874 4.296913 6.018925 6.529861 6.453915 5.892663 7.276599 7.360341 7.152123 2.435454 2.431009 8.632843 8.712763 9.292856 1.413121 1.415637 0.000000 6.214995 2.129092 2.761596 1.111781 2.184940 2.805155 2.164363 4.225306 2.830840 3.446902 2.629258 4.981838 3.557861 3.284117 4.593231 4.037953 4.853881 4.603235 4.389987 4.958119 0.000000 5.909785 3.354022 2.125445 2.189768 1.101461 4.668752 2.711831 5.764881 5.183304 3.486027 3.314058 5.973683 3.359324 2.572595 4.517866 4.398625 4.919281 4.524781 3.966028 4.772796 2.545186 0.000000 5.145763 2.588843 2.122270 2.176250 1.102676 4.038825 2.765216 4.736444 4.977092 2.905485 3.949674 4.624269 2.659135 3.284558 4.136985 4.929699 5.018943 4.021980 4.468881 4.768244 3.090447 1.791493 0.000000 5.022023 2.118077 4.874421 2.683136 4.103469 1.109538 2.682589 2.176962 2.187250 2.956207 3.460533 2.776936 4.949979 5.892019 3.871033 4.280167 4.466942 6.050464 6.854230 6.928815 3.030555 4.821527 4.282724 0.000000 7.021344 2.641554 4.766608 4.078781 4.829486 2.164210 4.959350 1.108525 2.805721 5.083427 6.087055 2.191293 3.990555 5.866995 6.283938 7.124645 7.222898 4.575498 6.305377 5.741807 4.454927 5.888262 4.826908 3.083981 0.000000 6.722462 3.381998 6.028102 4.626667 5.758843 2.146120 5.074705 1.107098 2.730762 5.110862 5.985043 2.179266 5.513478 7.103523 6.043322 6.803996 6.841915 6.230615 7.695449 7.306661 4.926144 6.713231 5.791239 2.541934 1.773831 0.000000 7.909676 2.762285 4.329382 3.526495 4.546929 2.187719 4.626763 2.821986 1.104989 5.430531 5.293655 4.286848 4.084709 4.942889 6.631928 6.535258 7.135099 4.525438 5.324530 5.136372 3.185274 5.361776 5.116944 3.108040 2.609987 3.069205 0.000000 7.178137 2.815831 4.481827 2.892044 4.240118 2.210635 3.606576 3.535945 1.105122 4.657502 3.873755 4.787062 4.758214 4.981659 5.669826 5.067871 5.868603 5.500802 5.696418 5.937464 2.258519 4.787926 4.963480 2.539784 3.823391 3.754402 1.796670 0.000000 7.546342 3.458051 5.684918 4.124317 5.494444 2.173388 4.698594 2.815860 1.104655 5.380789 5.133886 4.229952 5.583150 6.374710 6.318927 6.126403 6.671623 6.216771 6.946408 6.877589 3.824708 6.225082 5.987417 2.539954 3.175825 2.523969 1.787621 1.774864 0.000000 2.908437 2.724284 4.398967 2.758100 3.163685 3.386489 2.188217 3.881833 4.773675 1.095095 3.448274 3.256839 4.620443 5.615953 2.175826 3.925258 3.451006 5.996225 6.805976 6.973323 3.811786 3.724487 2.599582 3.033949 4.515292 4.732617 5.348157 4.937292 5.454790 0.000000 5.717265 4.013158 4.744536 2.767477 3.692994 4.303347 2.184150 5.797745 4.380972 3.448177 1.096718 6.312480 5.762426 5.043637 3.901893 2.176456 3.443827 6.885130 6.282741 7.117800 2.382814 3.418849 4.403957 3.876923 6.353691 6.305091 5.103073 3.541955 5.024741 4.358833 0.000000 4.899993 2.669249 4.799830 3.835867 4.292526 2.873939 4.149073 2.198898 4.318821 3.579617 5.489438 1.104532 4.243422 6.153814 4.624547 6.218053 5.866545 5.293948 6.945755 6.581450 4.735087 5.277170 3.756967 3.134500 2.558109 3.106215 4.561457 5.032277 4.831817 2.652659 6.152289 0.000000 4.471773 3.407424 6.060598 4.415744 5.323081 2.856541 4.287477 2.199335 4.261765 3.625262 5.373086 1.105781 5.707452 7.346213 4.297110 5.844844 5.390813 6.783071 8.232144 7.988565 5.178589 6.189577 4.945930 2.596628 3.116045 2.544094 4.832367 4.970622 4.418456 3.021210 6.096906 1.787723 0.000000 5.954820 3.964694 6.301523 5.283576 5.945820 3.535503 5.578702 2.192006 4.751619 5.031998 6.795677 1.104009 5.567285 7.605959 5.888510 7.448306 7.061057 6.372419 8.242437 7.698632 6.014978 6.957777 5.510006 3.793081 2.532658 2.515869 4.954072 5.683587 4.899986 4.215470 7.411598 1.786130 1.782556 0.000000 6.768977 2.372537 2.099506 3.093353 2.607064 3.617831 4.315073 3.751332 4.350328 4.537048 5.582842 3.957412 1.089989 3.353247 5.916966 6.755147 6.909464 2.202964 3.886625 3.447836 3.710435 3.641854 2.434625 4.407682 3.292661 4.814440 4.019105 4.746929 5.322622 3.912066 5.835041 3.207136 4.767403 4.556680 0.000000 8.146049 4.467531 2.106573 3.551819 2.637905 5.682026 4.569252 6.771137 5.659453 5.590838 4.922111 7.344986 3.359237 1.092004 6.685734 6.152959 6.949231 3.881730 2.192765 3.441177 3.264473 2.262700 3.531285 6.131536 6.593774 7.658015 5.476729 5.160890 6.728116 5.769369 4.543907 6.726385 7.775325 8.248829 4.203859 0.000000 4.960071 5.826860 6.858907 4.733362 5.539572 5.936940 3.444044 7.248886 6.311549 3.924951 2.179941 7.387134 7.845648 7.275884 3.419263 1.094417 2.169867 9.097894 8.600201 9.442911 4.726181 5.146045 5.896696 5.127927 8.042048 7.638473 7.219053 5.614196 6.716920 5.019555 2.506975 7.275924 6.822172 8.449336 7.723199 6.692450 0.000000 2.923027 6.216818 7.603170 5.461405 6.120764 6.341679 3.934288 7.274114 7.216144 3.449806 3.449784 6.891804 8.361394 8.353903 2.179615 2.186756 1.093682 9.739211 9.730882 10.368111 5.928887 5.916747 6.018692 5.397768 8.186478 7.690861 8.158396 6.856363 7.578617 4.347854 4.352176 6.726894 6.114125 7.826677 7.950423 7.949817 2.511251 0.000000 9.299002 4.504945 3.390038 5.199773 4.635777 5.418509 6.620567 5.327891 5.600514 7.032517 7.740162 5.842663 2.155377 3.883099 8.426170 9.029500 9.345357 1.092234 3.441317 2.190149 5.416384 5.473648 4.720770 6.423296 4.434330 6.179837 4.801706 6.038929 6.473372 6.443302 7.745660 5.295530 6.832599 6.139395 2.536449 4.972833 9.913930 10.408808 0.000000 10.374257 5.916905 3.393311 5.480999 4.648479 7.002076 6.780787 7.818742 6.682316 7.769576 7.242008 8.584442 3.890817 2.156046 8.991944 8.554058 9.361867 3.441604 1.092261 2.193509 5.089992 4.633253 5.391546 7.734386 7.303887 8.642742 6.095012 6.355803 7.687661 7.749729 6.767809 8.013399 9.252816 9.305535 4.977606 2.523981 9.084210 10.394459 4.365374 0.000000 10.862861 5.937003 3.889680 6.120712 5.390608 6.901340 7.600856 7.233065 6.663867 8.351081 8.411077 7.979955 3.429883 3.425521 9.714965 9.775750 10.377020 2.181760 2.182780 1.093705 5.958438 5.845749 5.840544 7.861124 6.424433 8.023202 5.803925 6.745734 7.582535 8.021141 8.122084 7.450919 8.871341 8.438289 4.366695 4.357950 10.485098 11.454621 2.536133 2.538386 0.000000 C17H21ClNO(1+) 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 0 269.64099999999985 AuxInfo=1/0/N:12,9,8,20,18,19,16,11,17,13,14,10,5,6,7,15,4,1,3,2/E:(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:41ClONCCCC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s4;s6;s6;s7;s7;s8;s3;s3;s1s10;s11;s15s16;s13;s14;s18s19;s4;s5;s5;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4451715 0.1703361 0.1516880 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= 13861 NPrTT= 69117 LenC2= 12311 LenP2D= 38828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.81D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 236 237 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1248.73943057206 -1248.49696706532 0.242463506733 -1248.92061111915 -0.423644053828 -1249.05956188401 -0.138950764860 -1249.05971340250 -0.000151518489 -1249.06114609219 -0.001432689692 -1249.06737116536 -0.006225073170 -1249.06754783686 -0.000176671498 -1249.06757356491 -0.000025728054 -1249.06757910676 -0.000005541849 -1249.06763937627 -0.000060269505 -1249.06764333654 -0.000003960273 -1249.06764291429 0.000000422247 -1249.06764343875 -0.000000524455 -1249.06764344890 -0.000000010147 -1249.06764344907 -0.000000000179 -1249.06764344909 -0.000000000015 -1249.06764344915 -0.000000000065 -1249.06764345 18 1.243710754454e+03 -6.192711344235e+03 2.057244710361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652520 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= 800000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 5.05D+02 7.20D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 8.09D+01 1.62D+00. 123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 3.60D-01 1.09D-01. 123 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.06D-04 8.13D-04. 74 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 2.37D-08 1.58D-05. 5 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.79D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 9.99D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 574 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.713 -4.424 174.807 -7.781 -31.780 158.555 454.641 -11.373 310.750 -25.261 -96.036 296.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5531.100S 2017-11-10T19:24:12.000+01:00 -100.79143 -18.88805 -14.26340 -10.13325 -10.12734 -10.10092 -10.09783 -10.09783 -10.09256 -10.09013 -10.06626 -10.05639 -10.03706 -10.02316 -10.02146 -10.01923 -10.01890 -9.99149 -9.98938 -9.97090 -9.27035 -7.09632 -7.08237 -7.08182 -1.09996 -1.05396 -0.92980 -0.91073 -0.88824 -0.87100 -0.84881 -0.81405 -0.79941 -0.77376 -0.76978 -0.75500 -0.74816 -0.71878 -0.67334 -0.66069 -0.64684 -0.64429 -0.62763 -0.61731 -0.60513 -0.58716 -0.57691 -0.57604 -0.56930 -0.56395 -0.52590 -0.51969 -0.51723 -0.50942 -0.50055 -0.49964 -0.49570 -0.48533 -0.48219 -0.47513 -0.46872 -0.45248 -0.44810 -0.43962 -0.43766 -0.42297 -0.42219 -0.42105 -0.40284 -0.39774 -0.39008 -0.38399 -0.37582 -0.35581 -0.34260 -0.33298 -0.31938 -0.25801 -0.22402 -0.16031 -0.15067 -0.10301 -0.10198 -0.08509 -0.05517 -0.05394 -0.04630 -0.04079 -0.02513 -0.02216 -0.02087 -0.01212 -0.00803 -0.00429 0.00337 0.00722 0.01096 0.01848 0.02772 0.03374 0.03707 0.03776 0.04687 0.05385 0.05515 0.07054 0.07310 0.07559 0.08024 0.08688 0.09137 0.10094 0.10293 0.10810 0.11033 0.11380 0.11844 0.12241 0.12827 0.14241 0.14637 0.15082 0.15278 0.15732 0.16209 0.17448 0.17693 0.18156 0.19254 0.19796 0.19981 0.20095 0.20304 0.21427 0.21761 0.22280 0.22858 0.23307 0.23782 0.24278 0.25114 0.25584 0.26222 0.26847 0.27429 0.28033 0.28758 0.28821 0.29825 0.30414 0.30947 0.31244 0.31666 0.32488 0.33326 0.35377 0.36231 0.37228 0.37879 0.38709 0.39736 0.40802 0.41704 0.43031 0.43467 0.43546 0.45081 0.47461 0.48296 0.48704 0.50343 0.51743 0.52860 0.54113 0.54877 0.56921 0.58767 0.61344 0.62286 0.64857 0.67270 0.69827 0.71458 0.72379 0.74105 0.74672 0.75634 0.76909 0.78087 0.78703 0.80985 0.81715 0.82583 0.83150 0.85001 0.87641 0.88395 0.90155 0.92308 0.93108 0.93633 0.95436 0.96992 0.98117 0.98633 1.00428 1.01377 1.02245 1.02730 1.03781 1.05299 1.05953 1.08536 1.10998 1.13233 1.14479 1.16659 1.17847 1.19228 1.23198 1.26516 1.29225 1.29584 1.35092 1.39276 1.69587 5.78924 5.82119 5.82364 8.73538 22.13672 22.21066 22.29676 22.36929 22.37683 22.40187 22.43214 22.45990 22.46300 22.50115 22.52075 22.53828 22.54424 22.54991 22.57086 22.59067 22.67366 31.27526 41.45612 217.63906 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 Cl O N 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 -0.015855 -0.340768 -0.052360 -0.128360 -0.507465 0.079493 0.488781 -0.384553 -0.704393 -0.305777 -0.454782 -0.676718 -0.063116 -0.122572 -0.133367 -0.193413 -0.222627 -0.201725 -0.179655 -0.138331 0.221772 0.272216 0.290030 0.220013 0.196240 0.216326 0.217716 0.212444 0.245670 0.275329 0.243064 0.201769 0.221313 0.235618 0.322658 0.286117 0.252298 0.276578 0.280888 0.280169 0.289338 1.00000 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 Cl O N C C C C C C C C C C C C C C C C C -0.015855 -0.340768 -0.052360 0.093413 0.054781 0.299505 0.488781 0.028013 -0.028563 -0.030449 -0.211719 -0.018018 0.259543 0.163545 -0.133367 0.058884 0.053951 0.079162 0.100514 0.151008 1.00000 -4.61478645e+00 -1.41387496e+00 3.65864569e-01 2.71712989e+02 -4.42362421e+00 1.74807442e+02 -7.78121303e+00 -3.17800820e+01 1.58555150e+02 -25.6455 -1.3002 -0.0013 0.0013 0.0018 3.7528 13.6134 23.3761 27.8243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.2405 23.3399 27.7878 39.5979 50.6269 67.1126 89.1757 105.8979 131.9842 150.1282 181.5448 190.2199 217.1437 219.3418 238.5446 265.2154 295.6783 334.0577 363.0487 378.4143 392.0777 398.5676 434.3677 445.4644 473.8340 481.6403 513.6491 548.4245 592.7546 631.3415 643.1267 676.0725 688.6350 696.8190 731.6022 772.8386 792.6134 801.7662 808.2877 843.3110 851.3085 889.2215 898.5466 914.8496 924.1092 939.5838 963.0072 979.0171 984.8131 988.5448 991.9918 1014.1489 1017.9901 1022.1124 1035.6240 1048.3348 1051.6164 1072.7649 1087.7917 1101.2746 1112.0014 1119.0846 1153.8477 1177.0014 1182.0116 1182.5628 1196.8249 1221.1006 1227.2968 1262.5490 1263.3870 1298.2531 1300.6830 1315.5018 1338.1383 1342.8365 1356.2220 1360.6759 1377.1333 1383.9156 1390.9313 1393.4400 1426.3620 1452.5916 1454.1951 1461.7725 1470.1630 1476.3470 1476.9775 1478.6090 1485.7198 1489.9665 1570.4301 1581.0516 1600.5037 1626.8658 2956.0351 2979.2329 2986.0359 2986.9255 2990.8175 3040.2240 3048.3264 3079.8745 3081.6326 3089.7264 3090.8199 3122.6578 3127.7495 3153.2191 3160.4058 3176.1618 3181.1003 3187.8931 3196.1164 3205.7569 3223.0823 3.0751 6.2732 4.3181 4.5639 4.3559 3.8147 2.6946 4.0686 2.6368 3.8190 4.3809 1.6691 1.2385 1.9783 4.5213 2.9104 4.9797 3.3640 3.1923 2.5448 9.5914 2.6773 2.8361 2.9392 2.9960 3.6349 4.0338 3.4984 5.2302 5.9512 6.2090 4.8168 1.9398 2.3048 1.9373 1.7991 1.8397 1.4717 2.6079 2.0212 1.2796 3.5253 1.5198 1.3848 2.6206 1.4038 1.3000 1.3973 5.7401 1.3669 1.4483 5.1055 3.4888 1.3663 3.2980 3.5009 2.3547 2.1013 1.6336 1.7032 1.7913 2.2651 4.3019 1.8740 1.0850 1.1481 2.2822 1.2014 1.3345 1.2400 1.2720 1.2539 1.2726 1.2497 1.3402 1.2516 1.5608 1.6412 2.3928 6.1279 1.2147 1.2327 2.3884 1.2891 1.0787 2.3377 1.0623 1.1681 1.8096 1.0425 1.0561 1.5211 5.7955 6.3645 6.6820 5.0760 1.0834 1.0699 1.0382 1.0409 1.0707 1.0993 1.0598 1.0989 1.1004 1.0994 1.0995 1.1071 1.0898 1.0921 1.0918 1.0907 1.0983 1.0916 1.0963 1.1009 1.0996 0.0006 0.0020 0.0020 0.0042 0.0066 0.0101 0.0126 0.0269 0.0271 0.0507 0.0851 0.0356 0.0344 0.0561 0.1516 0.1206 0.2565 0.2212 0.2479 0.2147 0.8687 0.2506 0.3153 0.3436 0.3963 0.4968 0.6270 0.6199 1.0827 1.3976 1.5131 1.2972 0.5420 0.6594 0.6109 0.6331 0.6810 0.5574 1.0039 0.8469 0.5464 1.6424 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