Gaussian 09 GINC-KIMIK2073 CBGUSER 000277634 EM64L-G09RevD.01 20-Mar-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 174.13449999999995 0 1 AuxInfo=1/0/N:14,13,7,11,9,10,6,5,4,8,12,3,2,1/rA:41ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s2;s2;s6;s10;s1s8;s9;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32506.inp" -scrdir="/scratch/" chk=000277634.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 000277634 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 12 41 3 8 9 4 7 15 5 16 17 6 18 19 10 20 21 22 23 24 12 25 26 13 27 28 11 29 30 14 31 32 33 34 35 36 37 38 39 40 1.4358 0.975 1.4989 1.4936 1.5013 1.5463 1.5396 1.1246 1.5335 1.1077 1.1065 1.5341 1.1096 1.1065 1.5346 1.1068 1.1067 1.0948 1.0956 1.0941 1.5401 1.1126 1.1102 1.5296 1.1129 1.1122 1.5352 1.1069 1.107 1.5272 1.1075 1.1075 1.1052 1.1033 1.0959 1.0985 1.0946 1.0956 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 3 3 8 2 2 2 4 4 7 3 3 3 5 5 16 4 4 4 6 6 18 5 5 5 10 10 20 3 3 3 22 22 23 2 2 2 12 12 25 2 2 2 13 13 27 6 6 6 11 11 29 10 10 10 14 14 31 1 1 1 8 8 33 9 9 9 35 35 36 11 11 11 38 38 39 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 41 8 9 9 4 7 15 7 15 15 5 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 11 29 30 29 30 30 14 31 32 31 32 32 8 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 110.6742 113.7847 112.4778 111.3258 110.0645 114.1219 106.0236 110.0245 108.1524 108.2052 111.9016 110.1141 108.994 109.8764 109.9307 105.8406 111.5394 109.3677 109.9705 110.2833 110.079 105.4208 111.3454 109.9523 109.9046 109.856 109.8251 105.809 111.1526 111.3551 112.2643 107.1894 107.2654 107.3547 107.4722 110.1775 113.9616 109.2952 109.9587 105.9275 109.8691 108.5817 112.6405 109.0498 110.1411 106.4374 111.5385 109.9465 109.9205 109.8035 109.8123 105.6522 111.7161 109.8559 109.8576 109.6965 109.7058 105.8395 109.5197 102.9323 109.972 112.5694 112.0089 109.4566 111.9918 110.9057 111.0177 106.9198 107.8948 107.9147 111.2047 111.6017 111.5923 107.438 107.4301 107.3457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 2 7 7 7 15 15 15 2 2 2 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 33 34 4 7 15 4 7 15 12 25 26 12 25 26 13 27 28 13 27 28 5 16 17 5 16 17 5 16 17 22 23 24 22 23 24 22 23 24 6 18 19 6 18 19 6 18 19 10 20 21 10 20 21 10 20 21 11 29 30 11 29 30 11 29 30 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 14 31 32 14 31 32 14 31 32 38 39 40 38 39 40 38 39 40 -68.1548 171.8976 55.3411 66.4278 -57.834 -176.8299 -165.8047 69.9335 -49.0624 -145.073 -26.0776 92.8206 86.568 -154.4366 -35.5384 74.4846 -166.3306 -48.7062 -156.4597 -37.2749 80.3495 63.6759 -58.836 -174.5252 -169.7262 67.7619 -47.9273 -51.7289 -174.2408 70.07 -172.684 -53.243 67.1647 63.0328 -177.5262 -57.1185 -54.9318 64.5092 -175.0831 179.9522 -57.7859 57.5312 -57.4005 64.8614 -179.8215 58.6929 -179.0452 -63.7281 179.7382 -58.2678 57.8162 58.0046 179.9985 -63.9175 -57.9032 64.0908 -179.8252 -179.8823 58.0642 -57.8356 58.0681 -63.9854 -179.8853 -57.9142 -179.9677 64.1325 -179.9999 -66.1411 57.7126 60.4401 174.299 -61.8473 -55.4389 58.4199 -177.7264 -68.6098 50.7475 170.715 172.4927 -68.15 51.8175 56.0371 175.3944 -64.6382 179.9885 58.014 -58.0239 -57.8756 -179.8501 64.112 57.8796 -64.095 179.8671 -179.9834 60.0603 -60.0435 -57.9172 -177.8735 62.0227 57.9418 -62.0146 177.8816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 246 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= 9591 NPrTT= 46735 LenC2= 8679 LenP2D= 27689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.56D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00244 0.00251 0.00278 0.00298 0.00306 0.00309 0.00348 0.00373 0.00406 0.00507 0.00918 0.00993 0.01409 0.03402 0.03418 0.03422 0.03473 0.03552 0.03823 0.04127 0.04452 0.04731 0.04751 0.04768 0.04780 0.04806 0.04865 0.05011 0.05348 0.05368 0.05414 0.05471 0.05476 0.05505 0.05569 0.05596 0.05902 0.05975 0.08406 0.08424 0.08427 0.08442 0.08558 0.09227 0.09340 0.11746 0.12246 0.12256 0.12286 0.12292 0.12357 0.12579 0.12840 0.13833 0.15100 0.15715 0.15873 0.16000 0.16000 0.16003 0.16021 0.16035 0.16086 0.16215 0.17792 0.18406 0.19288 0.20579 0.21711 0.21888 0.21904 0.21912 0.22140 0.22279 0.23125 0.24334 0.27331 0.28317 0.28732 0.28940 0.29038 0.29091 0.29182 0.29353 0.29535 0.30981 0.31625 0.32227 0.32334 0.32426 0.32475 0.32701 0.32864 0.32873 0.32922 0.32930 0.32937 0.32944 0.32959 0.32969 0.33001 0.33078 0.33269 0.33460 0.33943 0.34133 0.34140 0.34146 0.34176 0.34247 0.34273 0.34326 0.34439 0.36348 0.44035 0.51767 RFO step: Lambda=-9.23812519D-08. 1 2 0.00138032 0.00000094 0.00000076 0.00000034 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.78432 1.87173 2.82464 2.79835 2.80793 2.93214 2.94016 2.09452 2.91645 2.09880 2.09681 2.91965 2.09292 2.09893 2.92059 2.09893 2.09939 2.08963 2.08968 2.09015 2.91949 2.09295 2.10703 2.91412 2.09023 2.11430 2.92136 2.09818 2.09794 2.91793 2.09643 2.09637 2.08358 2.09713 2.08801 2.08650 2.09066 2.08950 2.09111 2.09100 1.90127 2.02582 2.00001 1.97962 1.94639 1.98700 1.84193 1.94100 1.86268 1.87626 1.98516 1.91167 1.88818 1.90941 1.91547 1.84894 1.97632 1.89345 1.90635 1.92305 1.90617 1.85448 1.97647 1.91310 1.90625 1.90657 1.90504 1.85227 1.92921 1.94278 1.94513 1.88108 1.87757 1.88543 1.93766 1.90755 1.97156 1.89379 1.89233 1.85789 1.97658 1.87734 1.95193 1.89225 1.91020 1.84996 1.97890 1.90869 1.90684 1.90576 1.90660 1.85282 1.97239 1.90438 1.90499 1.91205 1.91234 1.85390 1.95825 1.81811 1.95010 1.93298 1.91180 1.88994 1.95359 1.92290 1.92680 1.88273 1.87747 1.89867 1.94779 1.93683 1.93637 1.88127 1.88149 1.87727 -1.10500 3.08642 1.04998 1.25218 -0.96152 -3.01498 -2.66981 1.39968 -0.65379 -2.43963 -0.35124 1.71357 1.47345 -2.72134 -0.65653 1.30715 -2.88548 -0.86108 -2.59418 -0.50363 1.52077 1.07862 -1.06388 -3.07162 -2.96604 1.17465 -0.83309 -0.92461 -3.06711 1.20833 -2.98469 -0.89475 1.21144 1.08199 -3.11126 -1.00507 -0.95113 1.13880 -3.03819 -3.06735 -0.92679 1.08756 -0.92362 1.21695 -3.05189 1.09803 -3.04460 -1.03024 3.13825 -1.01112 1.01140 1.01420 -3.13518 -1.11265 -1.01656 1.11725 3.13977 -3.13522 1.01677 -1.00427 1.01053 -1.12068 3.14147 -1.00769 -3.13889 1.12326 -3.04154 -1.01808 1.06536 1.14506 -3.11467 -1.03123 -0.86606 1.15740 -3.04235 -1.08998 1.00488 3.10234 3.11120 -1.07712 1.02034 1.10081 -3.08751 -0.99005 3.13399 1.00225 -1.01666 -1.01637 3.13509 1.11617 1.00291 -1.12883 3.13544 3.14121 1.04259 -1.04338 -1.01455 -3.11317 1.08405 1.01280 -1.08582 3.11139 0.00009 0.00005 0.00005 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 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-0.00007 0.00004 0.00006 0.00003 0.00003 0.00004 0.00002 0.00004 0.00005 0.00003 0.00024 0.00025 0.00026 0.00020 0.00021 0.00021 0.00026 0.00027 0.00027 0.00037 0.00025 0.00026 0.00048 0.00036 0.00038 0.00052 0.00040 0.00042 0.00055 0.00055 0.00057 0.00057 0.00057 0.00059 0.00068 0.00068 0.00070 0.00019 0.00021 0.00017 0.00018 0.00020 0.00017 0.00018 0.00020 0.00017 -0.00005 -0.00006 -0.00003 -0.00006 -0.00006 -0.00003 -0.00005 -0.00006 -0.00003 0.00020 0.00014 0.00031 -0.00010 0.00007 -0.00007 -0.00011 -0.00005 -0.00009 0.00005 0.00006 -0.00004 -0.00005 0.00005 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00002 -0.00003 -0.00005 0.00008 -0.00005 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00007 -0.00001 0.00000 -0.00002 0.00005 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00018 -0.00040 -0.00036 -0.00017 -0.00001 -0.00009 0.00001 0.00007 0.00020 -0.00017 0.00021 -0.00006 0.00000 0.00012 -0.00019 -0.00011 -0.00007 0.00007 -0.00008 0.00010 -0.00001 -0.00001 -0.00007 0.00004 0.00005 -0.00001 0.00002 -0.00001 -0.00009 -0.00007 0.00005 0.00004 -0.00004 0.00011 -0.00010 -0.00040 0.00035 -0.00018 0.00007 0.00025 -0.00011 -0.00002 -0.00009 -0.00001 0.00019 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00007 0.00001 0.00002 -0.00001 -0.00003 0.00008 -0.00007 0.00002 0.00000 0.00019 -0.00007 -0.00006 0.00002 -0.00013 -0.00016 0.00016 -0.00003 0.00015 -0.00008 -0.00007 -0.00004 0.00010 0.00009 0.00002 -0.00189 -0.00210 -0.00203 0.00083 0.00082 0.00107 -0.00032 -0.00033 -0.00007 -0.00077 -0.00131 -0.00105 0.00045 -0.00009 0.00017 0.00149 0.00141 0.00139 0.00027 0.00019 0.00017 0.00061 0.00034 0.00050 0.00053 0.00027 0.00043 0.00048 0.00021 0.00038 -0.00001 -0.00006 0.00006 0.00002 -0.00003 0.00009 -0.00016 -0.00021 -0.00009 -0.00051 -0.00038 -0.00040 -0.00034 -0.00021 -0.00023 -0.00052 -0.00039 -0.00041 -0.00013 -0.00017 -0.00014 -0.00024 -0.00028 -0.00025 -0.00028 -0.00032 -0.00028 0.00039 0.00042 0.00038 0.00040 0.00043 0.00039 0.00041 0.00044 0.00040 0.00053 0.00064 0.00063 0.00120 0.00131 0.00131 0.00096 0.00107 0.00106 0.00040 0.00053 0.00053 0.00049 0.00062 0.00062 0.00036 0.00048 0.00049 0.00035 0.00039 0.00028 0.00031 0.00036 0.00025 0.00036 0.00040 0.00029 -0.00011 -0.00013 -0.00008 -0.00014 -0.00016 -0.00011 -0.00007 -0.00009 -0.00004 2.78451 1.87187 2.82495 2.79825 2.80800 2.93207 2.94005 2.09446 2.91636 2.09885 2.09687 2.91961 2.09287 2.09898 2.92058 2.09894 2.09940 2.08967 2.08968 2.09013 2.91945 2.09290 2.10711 2.91408 2.09024 2.11433 2.92135 2.09819 2.09795 2.91800 2.09642 2.09636 2.08356 2.09718 2.08801 2.08647 2.09065 2.08948 2.09112 2.09101 1.90109 2.02542 1.99965 1.97945 1.94638 1.98691 1.84194 1.94107 1.86289 1.87608 1.98537 1.91162 1.88818 1.90954 1.91528 1.84883 1.97625 1.89352 1.90627 1.92315 1.90616 1.85447 1.97639 1.91314 1.90630 1.90656 1.90506 1.85226 1.92912 1.94272 1.94518 1.88112 1.87754 1.88554 1.93756 1.90715 1.97191 1.89361 1.89241 1.85814 1.97647 1.87732 1.95185 1.89225 1.91039 1.84999 1.97889 1.90867 1.90684 1.90575 1.90660 1.85286 1.97233 1.90440 1.90501 1.91205 1.91231 1.85398 1.95818 1.81813 1.95010 1.93317 1.91173 1.88988 1.95361 1.92277 1.92664 1.88289 1.87744 1.89882 1.94771 1.93676 1.93633 1.88137 1.88158 1.87729 -1.10688 3.08432 1.04794 1.25301 -0.96069 -3.01391 -2.67013 1.39935 -0.65386 -2.44040 -0.35255 1.71253 1.47390 -2.72144 -0.65636 1.30864 -2.88407 -0.85969 -2.59391 -0.50344 1.52094 1.07923 -1.06354 -3.07112 -2.96551 1.17491 -0.83266 -0.92413 -3.06690 1.20871 -2.98470 -0.89481 1.21150 1.08201 -3.11129 -1.00498 -0.95130 1.13859 -3.03828 -3.06786 -0.92717 1.08716 -0.92396 1.21674 -3.05212 1.09751 -3.04498 -1.03065 3.13812 -1.01129 1.01126 1.01396 -3.13546 -1.11290 -1.01684 1.11693 3.13949 -3.13483 1.01718 -1.00389 1.01092 -1.12025 -3.14132 -1.00728 -3.13845 1.12366 -3.04101 -1.01744 1.06599 1.14626 -3.11336 -1.02993 -0.86510 1.15847 -3.04129 -1.08958 1.00541 3.10288 3.11169 -1.07651 1.02096 1.10117 -3.08703 -0.98957 3.13433 1.00264 -1.01638 -1.01605 3.13544 1.11642 1.00327 -1.12842 3.13574 3.14110 1.04246 -1.04346 -1.01469 -3.11333 1.08394 1.01273 -1.08591 3.11135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000013 0.007792 0.001380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.413656e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 12 41 3 8 9 4 7 15 5 16 17 6 18 19 10 20 21 22 23 24 12 25 26 13 27 28 11 29 30 14 31 32 33 34 35 36 37 38 39 40 1.4734 0.9905 1.4947 1.4808 1.4859 1.5516 1.5559 1.1084 1.5433 1.1106 1.1096 1.545 1.1075 1.1107 1.5455 1.1107 1.1109 1.1058 1.1058 1.1061 1.5449 1.1075 1.115 1.5421 1.1061 1.1188 1.5459 1.1103 1.1102 1.5441 1.1094 1.1094 1.1026 1.1098 1.1049 1.1041 1.1063 1.1057 1.1066 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 3 3 8 2 2 2 4 4 7 3 3 3 5 5 16 4 4 4 6 6 18 5 5 5 10 10 20 3 3 3 22 22 23 2 2 2 12 12 25 2 2 2 13 13 27 6 6 6 11 11 29 10 10 10 14 14 31 1 1 1 8 8 33 9 9 9 35 35 36 11 11 11 38 38 39 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 41 8 9 9 4 7 15 7 15 15 5 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 11 29 30 29 30 30 14 31 32 31 32 32 8 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 108.9348 116.071 114.5923 113.4238 111.5199 113.8469 105.5347 111.2113 106.724 107.5016 113.7413 109.5307 108.1845 109.4013 109.7483 105.9366 113.2346 108.4869 109.2258 110.1827 109.2154 106.2538 113.2432 109.6127 109.22 109.2386 109.1508 106.1275 110.5355 111.3134 111.4479 107.7781 107.577 108.0272 111.0195 109.2944 112.9619 108.5064 108.4228 106.4493 113.2495 107.5635 111.8375 108.4181 109.4464 105.9948 113.3827 109.3598 109.254 109.1917 109.2402 106.1585 113.0098 109.1131 109.1477 109.5526 109.569 106.2207 112.1994 104.1701 111.7324 110.7516 109.5383 108.2855 111.9323 110.1742 110.3972 107.8722 107.5712 108.7858 111.6002 110.9722 110.9457 107.7886 107.8016 107.5597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 2 7 7 7 15 15 15 2 2 2 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 10 10 10 31 31 31 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 8 33 34 4 7 15 4 7 15 12 25 26 12 25 26 13 27 28 13 27 28 5 16 17 5 16 17 5 16 17 22 23 24 22 23 24 22 23 24 6 18 19 6 18 19 6 18 19 10 20 21 10 20 21 10 20 21 11 29 30 11 29 30 11 29 30 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 14 31 32 14 31 32 14 31 32 38 39 40 38 39 40 38 39 -63.3116 176.8387 60.1592 71.7448 -55.0908 -172.7456 -152.9688 80.1956 -37.4592 -139.7806 -20.1244 98.1806 84.4223 -155.9215 -37.6165 74.8943 -165.3258 -49.3363 -148.6358 -28.8559 87.1336 61.8003 -60.9559 -175.9908 -169.9416 67.3023 -47.7327 -52.9765 -175.7326 69.2324 -171.0101 -51.2655 69.4102 61.9936 -178.2618 -57.5861 -54.496 65.2486 -174.0757 -175.7464 -53.1013 62.3125 -52.9193 69.7258 -174.8603 62.9124 -174.4425 -59.0287 179.8085 -57.9332 57.9488 58.1094 -179.6323 -63.7504 -58.2446 64.0137 179.8956 -179.6347 58.2564 -57.5405 57.8989 -64.2101 -180.007 -57.7362 -179.8452 64.3579 -174.2675 -58.3317 61.0404 65.6069 -178.4573 -59.0852 -49.6218 66.314 -174.314 -62.4513 57.5754 177.751 178.2585 -61.7147 58.4609 63.0717 -176.9015 -56.7259 179.5641 57.4248 -58.2506 -58.2334 179.6272 63.9519 57.4623 -64.6771 179.6476 179.978 59.7359 -59.7814 -58.1292 -178.3714 62.1113 58.029 -62.2131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,13,7,11,9,10,6,5,4,8,12,3,2,1/rA:41ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s2;s2;s6;s10;s1s8;s9;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716049 0.000000 4.855352 1.498879 0.000000 4.987866 2.495563 1.546261 0.000000 5.314410 3.026573 2.551778 1.533512 0.000000 6.000332 4.424712 3.916203 2.536253 1.534103 0.000000 5.400725 2.550139 1.539602 2.528172 3.894325 5.057679 0.000000 2.431228 1.493583 2.506625 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0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:14,13,7,11,9,10,6,5,4,8,12,3,2,1/rA:41ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s2;s2;s6;s10;s1s8;s9;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.802068 0.000000 4.954899 1.494735 0.000000 5.192858 2.518588 1.551621 0.000000 5.556545 3.078659 2.591828 1.543321 0.000000 6.236534 4.469657 3.971044 2.578800 1.545010 0.000000 5.466847 2.556446 1.555866 2.564204 3.952205 5.140595 0.000000 2.505554 1.480826 2.524405 3.165378 3.886194 4.985829 3.053860 0.000000 4.476570 1.485893 2.508127 3.818130 4.204589 5.690335 3.273380 2.479945 0.000000 7.029961 5.455586 5.171406 3.961549 2.580755 1.545511 6.491827 6.048383 6.490942 0.000000 8.002376 6.850168 6.517953 5.162362 3.965275 2.583581 7.723639 7.279000 7.968338 1.545917 0.000000 1.473396 2.494157 3.753082 4.070667 4.304390 5.187127 4.554198 1.544926 3.232729 5.957331 7.105244 0.000000 5.613127 2.528812 3.198643 4.295192 4.218189 5.711812 4.248003 3.787031 1.542088 6.214768 7.753677 4.242862 0.000000 9.001712 7.952168 7.747549 6.503300 5.157575 3.962060 9.052125 8.439033 8.929997 2.576868 1.544101 8.096666 8.522007 0.000000 5.830122 2.085696 1.108370 2.150763 2.743403 4.213672 2.164813 3.419508 2.546198 5.227394 6.652321 4.518656 2.720124 7.771544 0.000000 4.560176 2.779019 2.189356 1.110638 2.180396 2.771064 2.864827 2.864631 4.236214 4.225471 5.239801 3.673112 4.969765 6.650131 3.076428 0.000000 6.186189 3.457359 2.171011 1.109586 2.184092 2.854016 2.685877 4.115231 4.636003 4.284454 5.332894 5.134677 5.040518 6.728939 2.521684 1.772409 0.000000 4.831785 2.672668 2.770470 2.166203 1.107528 2.189614 4.261000 3.411828 3.709945 2.823829 4.265959 3.514215 3.704057 5.287017 2.982342 2.561500 3.086703 0.000000 6.430906 3.487708 2.855325 2.178173 1.110705 2.179518 4.214852 4.585748 4.312549 2.811000 4.255233 5.083756 3.980321 5.279340 2.553061 3.094359 2.505964 1.774513 0.000000 7.070887 5.085990 4.284559 2.813252 2.184663 1.110708 5.234277 5.645365 6.311476 2.180260 2.812006 6.055107 6.344960 4.253347 4.464831 3.073643 2.637073 3.104870 2.539083 0.000000 5.658186 4.570579 4.234120 2.807289 2.179759 1.110950 5.279146 4.746523 5.921244 2.179300 2.809444 4.815810 6.178920 4.246587 4.728437 2.539754 3.197744 2.544325 3.095555 1.775782 0.000000 6.501564 3.497231 2.202388 2.834385 4.211164 5.270231 1.105787 4.109189 4.166207 6.645246 7.805533 5.574975 4.905370 9.160088 2.470504 3.280994 2.503418 4.757971 4.314179 5.135461 5.521127 0.000000 5.661790 2.780686 2.212292 3.532547 4.787347 6.093067 1.105813 3.280807 2.992455 7.364784 8.669024 4.790586 4.050145 9.940368 2.552648 3.856131 3.732148 4.944583 4.946477 6.251643 6.258251 1.786701 0.000000 5.009669 2.918252 2.214179 2.813302 4.305254 5.294318 1.106062 2.863605 3.849292 6.731930 7.842860 4.351210 5.023416 9.239306 3.098823 2.670031 2.972655 4.577340 4.802787 5.396153 5.204371 1.784612 1.789753 0.000000 2.792605 2.122106 2.555046 2.771519 3.727434 4.602005 2.859425 1.107543 3.390490 5.833987 6.926229 2.167873 4.631812 8.207457 3.623270 2.149775 3.603794 3.491941 4.570081 5.140874 4.216753 3.800758 3.374354 2.355725 0.000000 2.670643 2.173549 3.141315 4.046307 4.918006 6.058762 3.212989 1.114994 2.641575 7.152998 8.386422 2.172274 4.140491 9.553855 3.974594 3.756283 4.878359 4.482636 5.539305 6.657716 5.814456 4.313381 3.114391 2.939517 1.780233 0.000000 3.923346 2.103157 3.419709 4.608159 4.924322 6.323604 4.095109 2.499705 1.106104 7.045845 8.486703 2.847281 2.163177 9.388729 3.615551 4.833522 5.519264 4.248309 5.155474 7.051969 6.423486 5.081725 3.749492 4.466131 3.576335 2.448876 0.000000 5.113353 2.167137 2.730840 4.239406 4.896733 6.401236 2.965851 2.997930 1.118841 7.324055 8.792899 4.035249 2.186016 9.822307 2.700314 4.680650 4.871341 4.589222 4.933188 6.885054 6.649454 3.796038 2.338241 3.622704 3.781888 2.821912 1.776876 0.000000 7.742038 5.700587 5.313101 4.253609 2.813333 2.181533 6.659971 6.523655 6.565582 1.110307 2.179709 6.545391 6.059720 2.805875 5.134968 4.765615 4.461626 3.148767 2.586474 2.537233 3.096255 6.716118 7.474287 7.065200 6.408949 7.597537 7.213080 7.353084 0.000000 6.474732 5.241799 5.268404 4.246074 2.806014 2.180068 6.691251 5.759733 6.187181 1.110181 2.180245 5.416249 5.881571 2.800532 5.361584 4.436872 4.811041 2.593934 3.131103 3.095771 2.535409 7.011525 7.475592 6.916020 5.691005 6.866806 6.595949 7.128639 1.775208 0.000000 7.556502 6.909988 6.673761 5.272215 4.246445 2.805907 7.807966 7.111044 8.128823 2.178001 1.109381 6.834568 8.098722 2.182099 6.982244 5.113338 5.515744 4.453419 4.783319 3.127313 2.574174 7.968028 8.777530 7.773820 6.669678 8.205257 8.556081 8.968442 3.093287 2.536374 0.000000 8.670261 7.267401 6.713778 5.284284 4.255058 2.812898 7.787253 7.746828 8.422380 2.178427 1.109350 7.762654 8.229271 2.182288 6.813376 5.408043 5.221126 4.799753 4.448264 2.584684 3.135129 7.716085 8.781791 7.913798 7.297380 8.830095 9.041901 9.150538 2.531269 3.093909 1.774526 0.000000 2.044986 2.749933 4.196975 4.740412 4.812930 5.821586 5.070888 2.193076 2.971658 6.419224 7.651210 1.102584 3.815249 8.504186 4.762189 4.540823 5.823119 3.898589 5.425296 6.740710 5.588123 6.113135 5.122196 5.039880 3.092267 2.557450 2.297930 3.848044 6.892904 5.767587 7.471422 8.372121 0.000000 2.147863 2.755620 3.808964 3.739235 3.652608 4.334360 4.853107 2.182916 3.710192 4.977043 6.068910 1.109753 4.430084 7.023233 4.523390 3.335270 4.823884 2.794293 4.506745 5.284503 3.926959 5.763367 5.284637 4.697695 2.492044 3.092002 3.526966 4.635186 5.635966 4.385733 5.781387 6.781190 1.793057 0.000000 6.350613 2.842245 2.964715 3.983659 3.895690 5.393698 4.008885 4.278265 2.207202 5.921384 7.460721 4.937057 1.104925 8.256447 2.152031 4.847303 4.535087 3.650542 3.418462 5.873784 6.015341 4.438255 3.911525 4.933123 4.936084 4.711387 3.100286 2.569124 5.623135 5.766758 7.916025 7.812562 4.689329 4.998363 0.000000 5.401906 2.778088 3.605358 4.377022 3.950987 5.320875 4.888808 3.914567 2.184388 5.604380 7.124595 3.994744 1.104128 7.769397 3.238800 4.987619 5.230700 3.231694 3.767680 6.088273 5.773538 5.569988 4.868832 5.559678 4.752608 4.459914 2.511617 3.104750 5.479859 5.124148 7.464641 7.712370 3.499961 3.973470 1.785713 0.000000 6.264270 3.477010 4.176763 5.368552 5.312230 6.798041 5.030374 4.599109 2.188885 7.229546 8.770561 4.991986 1.106331 9.458305 3.647638 6.035523 6.070381 4.782879 5.008481 7.423389 7.276962 5.669730 4.628505 5.827406 5.525434 4.753683 2.494705 2.505725 7.013156 6.853994 9.141810 9.261435 4.388985 5.297941 1.784068 1.797168 0.000000 9.773582 8.920597 8.678324 7.359440 6.098568 4.782684 9.920582 9.325884 9.955957 3.540840 2.205423 8.964166 9.600458 1.105715 8.750414 7.422444 7.516169 6.277397 6.269705 4.942267 4.935928 9.991635 10.849842 10.042867 9.017478 10.439237 10.404965 10.838254 3.821841 3.818432 2.531504 2.531112 9.425333 7.877522 9.330833 8.855143 10.549237 0.000000 9.601080 8.163476 7.884338 6.724512 5.318539 4.286623 9.213944 8.824507 9.026747 2.843331 2.198146 8.574593 8.452422 1.106569 7.752446 7.042180 6.880975 5.508106 5.205954 4.479792 4.813218 9.251396 10.063301 9.523530 8.662572 9.929971 9.556059 9.886808 2.619511 3.160141 3.108495 2.548982 8.903870 7.539279 8.088651 7.721827 9.336420 1.787374 0.000000 8.602297 7.845355 7.850268 6.714957 5.311815 4.281896 9.231586 8.268651 8.752341 2.843255 2.197766 7.739349 8.325391 1.106510 7.902515 6.816888 7.108326 5.207620 5.497125 4.814961 4.465603 9.463778 10.059692 9.406694 8.137485 9.375396 9.095459 9.717967 3.169532 2.613772 2.547659 3.108317 8.057860 6.648864 8.189997 7.473795 9.217934 1.787474 1.785408 0.000000 0.990476 4.093588 5.011199 5.033323 5.506913 6.012910 5.408328 2.716131 5.007502 6.911250 7.758764 2.024609 6.189214 8.848445 5.987625 4.229901 5.943835 4.924269 6.474993 6.768079 5.306126 6.374556 5.742147 4.793220 2.590802 2.960786 4.618686 5.584483 7.707220 6.458922 7.220673 8.360213 2.878138 2.417528 6.808879 6.006702 6.933279 9.549214 9.514553 8.524192 0.000000 0.7312280 0.2531999 0.2295022 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= 190 190 190 191 191 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= 9591 NPrTT= 46735 LenC2= 8658 LenP2D= 27549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.70D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 191 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -602.172335362788 -602.299418177999 -0.127082815211 -602.578070365665 -0.278652187666 -602.580979842089 -0.002909476424 -602.585237582707 -0.004257740618 -602.585259753335 -0.000022170629 -602.585267527497 -0.000007774162 -602.585536358047 -0.000268830550 -602.585536693688 -0.000000335641 -602.585536695606 -0.000000001918 -602.585536766231 -0.000000070626 -602.585536769128 -0.000000002897 -602.585536769159 -0.000000000031 -602.585536769157 0.000000000003 -602.585536769 14 5.996945397476e+02 -3.320132986162e+03 1.158189290037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739278. IVT= 133868 IEndB= 133868 NGot= 402653184 MDV= 223621247 LenX= 223621247 LenY= 223583170 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.61221417e-01 -6.68935769e-01 4.06807976e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014218954 0.025592248 0.001021789 0.012880839 -0.002464757 0.007502982 -0.003662368 -0.004159599 -0.000568267 0.001993924 -0.005046290 -0.006850864 0.000387023 0.004903480 0.002841359 0.001411705 -0.001807085 -0.005946059 0.004270988 -0.002645948 -0.001308483 -0.008479442 -0.004789930 -0.009887947 -0.008080169 0.006604066 -0.002811487 -0.002058748 0.001122524 0.005384026 -0.001007598 0.000163365 -0.000809922 0.004128563 -0.002215451 0.001816088 0.000370431 -0.001117063 -0.003787985 -0.005804377 0.001671693 0.000597011 -0.000492286 0.008151325 0.006703069 -0.000667066 -0.000216862 0.000521337 -0.000138790 -0.001836955 0.000247280 0.000140707 -0.000700927 0.001792495 -0.000774405 -0.002646435 0.000451164 -0.001066224 -0.002001287 0.000661720 0.000454557 0.002411560 0.000254156 -0.003452047 -0.005642186 0.002666499 0.006403664 -0.002194811 -0.001457342 -0.000410352 0.006604042 0.004500134 0.001524033 0.000632526 -0.004871816 0.002260309 0.000374422 -0.001415947 -0.003483183 -0.002650912 0.002534160 0.001792296 -0.000216432 0.001543567 -0.000564698 -0.002144945 0.000110162 0.000593970 0.002013866 -0.000202268 0.001172834 0.001040743 0.000199598 0.000468398 -0.001406356 0.000368878 -0.002742431 -0.005734653 -0.000235120 -0.002854345 -0.007408091 -0.002403199 -0.000714448 -0.005572699 0.001499047 -0.002018256 0.003989422 -0.000678176 0.005968748 -0.002793745 -0.004193282 -0.006754271 0.001954142 0.001650333 -0.000160407 -0.006148020 -0.003023093 0.002779151 0.004822311 -0.003951204 -0.007835181 0.001509704 0.009535609 0.025592248 0.004617951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -602.593187382902 -602.593227796935 -0.000040414032 -602.593227276142 0.000000520793 -602.593228096285 -0.000000820143 -602.593228100377 -0.000000004092 -602.593228101450 -0.000000001073 -602.593228101470 -0.000000000020 -602.593228101494 -0.000000000025 -602.593228101 8 5.992896287221e+02 -3.300970319256e+03 1.148831029946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739278. IVT= 133868 IEndB= 133868 NGot= 402653184 MDV= 223621247 LenX= 223621247 LenY= 223583170 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.753787 -13.981405 -9.933503 -9.923613 -9.916865 -9.915590 -9.885503 -9.884409 -9.881971 -9.881280 -9.880960 -9.879990 -9.877977 -9.876263 -0.918580 -0.830965 -0.723093 -0.703327 -0.680920 -0.671281 -0.630797 -0.623496 -0.575332 -0.560351 -0.546757 -0.515566 -0.506341 -0.486637 -0.444581 -0.439418 -0.419314 -0.415313 -0.393836 -0.386042 -0.376176 -0.370437 -0.368962 -0.359681 -0.353677 -0.344099 -0.340692 -0.335304 -0.329238 -0.313297 -0.308926 -0.307234 -0.302299 -0.300151 -0.289129 -0.279110 -0.273463 -0.272284 -0.267785 -0.265865 -0.257106 -0.214947 -0.154087 0.038612 0.071970 0.079530 0.085405 0.092675 0.101343 0.103936 0.111172 0.117182 0.118211 0.123992 0.130468 0.137910 0.143212 0.144921 0.153802 0.154810 0.158779 0.160043 0.165676 0.172221 0.177229 0.179058 0.183623 0.184256 0.189292 0.195302 0.198364 0.199198 0.204500 0.210873 0.215787 0.221137 0.224031 0.228082 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13237 0.85949 0.94815 0.90572 1.25295 1.10457 1.07319 0.47796 0.38902 0.29297 1.15933 0.83100 0.81853 0.76707 1.10379 0.91245 1.00858 0.27891 0.07326 0.18265 1.17441 0.81408 0.73136 0.56479 0.86252 0.84854 0.85988 0.03050 0.09638 0.04178 1.17432 0.81413 0.72398 0.63533 0.86128 0.90936 0.88089 0.05985 0.20420 0.14700 1.17429 0.81420 0.72305 0.61821 0.86184 0.91430 0.88078 0.04654 0.19186 0.13345 1.17431 0.81421 0.72370 0.61835 0.86672 0.90709 0.87670 0.06589 0.18542 0.13713 1.17425 0.81427 0.72384 0.69867 0.90463 0.91283 0.88719 0.20455 0.22100 0.18577 1.17434 0.81422 0.73446 0.62403 0.93116 0.81330 0.88819 0.19233 0.03407 0.15821 1.17435 0.81423 0.73452 0.61491 0.84999 0.92212 0.84906 0.13597 0.14924 0.08701 1.17432 0.81423 0.72492 0.61169 0.86338 0.90939 0.87641 0.05395 0.19041 0.13653 1.17431 0.81428 0.72456 0.60644 0.86003 0.91102 0.87738 0.07227 0.18889 0.12705 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-0.000038098 0.000046091 0.000012719 0.000014756 -0.000065523 -0.000009246 0.000021041 0.000011477 0.000010361 -0.000005845 0.000010734 0.000023943 0.000017184 -0.000011557 0.000034139 -0.000049822 -0.000011990 -0.000021043 -0.000008197 -0.000000414 -0.000002530 -0.000000445 -0.000004216 0.000016210 0.000002291 0.000037331 -0.000017934 -0.000089755 -0.000038930 -0.000036627 -0.000000778 -0.000011376 -0.000037231 0.000007382 -0.000021341 0.000024839 -0.000002146 0.000022065 0.000008097 0.000008945 0.000017915 -0.000010592 -0.000000191 0.000009769 0.000000563 -0.000015154 0.000008171 -0.000001902 -0.000010866 0.000001565 -0.000003383 0.000003621 0.000005820 -0.000000210 0.000004170 0.000005728 -0.000007852 -0.000001387 0.000005337 -0.000004292 -0.000000413 -0.000013103 -0.000004344 -0.000005254 -0.000004494 -0.000019227 -0.000013712 -0.000037605 0.000023857 0.000027554 0.000000822 0.000001707 -0.000001152 -0.000008490 0.000011990 -0.000008839 0.000008222 -0.000004319 -0.000001833 0.000008254 0.000001010 0.000001842 0.000002977 0.000001957 0.000004453 -0.000002643 -0.000000500 0.000003177 0.000002283 -0.000021538 -0.000001247 -0.000011153 -0.000006625 0.000001349 0.000002981 0.000003015 -0.000007264 -0.000002977 0.000006384 0.000003410 0.000008489 0.000005760 -0.000008587 0.000019322 0.000009239 0.000000525 0.000014588 0.000006592 -0.000002817 0.000010152 0.000005152 -0.000000771 0.000005412 -0.000045541 0.000016811 0.000022561 174.13449999999995 AuxInfo=1/0/N:14,13,7,11,9,10,6,5,4,8,12,3,2,1/rA:41ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s2;s2;s6;s10;s1s8;s9;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000277634 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,13,7,11,9,10,6,5,4,8,12,3,2,1/rA:41ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s2;s2;s6;s10;s1s8;s9;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-733.inp" -scrdir="/scratch/" chk=000277634-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 000277634 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000385 0.000073 0.104778 0.027068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.277598e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.2564435969 194 444 194 57 57 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,7,11,9,10,6,5,4,8,12,3,2,1/rA:41ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s2;s2;s6;s10;s1s8;s9;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.802068 0.000000 4.954898 1.494735 0.000000 5.192857 2.518589 1.551621 0.000000 5.556545 3.078659 2.591828 1.543321 0.000000 6.236533 4.469657 3.971043 2.578800 1.545010 0.000000 5.466846 2.556445 1.555866 2.564204 3.952205 5.140595 0.000000 2.505554 1.480825 2.524405 3.165378 3.886194 4.985829 3.053860 0.000000 4.476569 1.485892 2.508127 3.818130 4.204589 5.690335 3.273379 2.479944 0.000000 7.029961 5.455586 5.171407 3.961549 2.580756 1.545512 6.491828 6.048383 6.490942 0.000000 8.002376 6.850168 6.517953 5.162362 3.965275 2.583582 7.723640 7.279000 7.968338 1.545917 0.000000 1.473396 2.494158 3.753081 4.070666 4.304390 5.187127 4.554198 1.544927 3.232729 5.957331 7.105244 0.000000 5.613126 2.528811 3.198643 4.295192 4.218189 5.711811 4.248002 3.787030 1.542088 6.214768 7.753677 4.242862 0.000000 9.001711 7.952168 7.747549 6.503300 5.157576 3.962060 9.052125 8.439033 8.929997 2.576868 1.544101 8.096665 8.522007 0.000000 5.830122 2.085695 1.108370 2.150763 2.743403 4.213672 2.164813 3.419507 2.546198 5.227394 6.652321 4.518656 2.720123 7.771544 0.000000 4.560175 2.779019 2.189356 1.110638 2.180395 2.771063 2.864828 2.864631 4.236214 4.225471 5.239800 3.673112 4.969764 6.650131 3.076429 0.000000 6.186189 3.457359 2.171011 1.109586 2.184091 2.854015 2.685878 4.115232 4.636004 4.284454 5.332894 5.134677 5.040518 6.728939 2.521685 1.772410 0.000000 4.831785 2.672668 2.770470 2.166204 1.107528 2.189614 4.261001 3.411829 3.709945 2.823829 4.265959 3.514215 3.704057 5.287017 2.982342 2.561500 3.086704 0.000000 6.430906 3.487708 2.855326 2.178173 1.110705 2.179517 4.214852 4.585749 4.312549 2.811000 4.255233 5.083756 3.980321 5.279340 2.553061 3.094359 2.505964 1.774513 0.000000 7.070886 5.085990 4.284558 2.813252 2.184662 1.110708 5.234277 5.645364 6.311476 2.180260 2.812006 6.055106 6.344960 4.253347 4.464831 3.073643 2.637072 3.104870 2.539082 0.000000 5.658186 4.570580 4.234120 2.807289 2.179759 1.110950 5.279146 4.746524 5.921244 2.179300 2.809443 4.815810 6.178920 4.246587 4.728437 2.539754 3.197744 2.544325 3.095555 1.775781 0.000000 6.501564 3.497231 2.202388 2.834385 4.211163 5.270230 1.105787 4.109189 4.166207 6.645246 7.805534 5.574975 4.905370 9.160088 2.470504 3.280994 2.503418 4.757971 4.314179 5.135460 5.521127 0.000000 5.661790 2.780686 2.212292 3.532547 4.787347 6.093067 1.105813 3.280807 2.992455 7.364784 8.669024 4.790586 4.050145 9.940368 2.552648 3.856131 3.732148 4.944583 4.946477 6.251643 6.258252 1.786701 0.000000 5.009669 2.918252 2.214179 2.813302 4.305254 5.294318 1.106062 2.863605 3.849291 6.731930 7.842859 4.351210 5.023416 9.239306 3.098823 2.670031 2.972655 4.577340 4.802787 5.396152 5.204371 1.784612 1.789753 0.000000 2.792604 2.122107 2.555046 2.771518 3.727434 4.602004 2.859426 1.107544 3.390490 5.833987 6.926229 2.167873 4.631812 8.207457 3.623270 2.149775 3.603794 3.491941 4.570081 5.140874 4.216753 3.800758 3.374354 2.355725 0.000000 2.670643 2.173549 3.141315 4.046307 4.918006 6.058761 3.212989 1.114993 2.641575 7.152998 8.386422 2.172274 4.140491 9.553855 3.974593 3.756283 4.878359 4.482636 5.539305 6.657715 5.814456 4.313380 3.114390 2.939517 1.780233 0.000000 3.923346 2.103157 3.419709 4.608159 4.924322 6.323604 4.095109 2.499705 1.106104 7.045845 8.486704 2.847282 2.163177 9.388729 3.615551 4.833522 5.519264 4.248309 5.155475 7.051969 6.423487 5.081724 3.749492 4.466131 3.576335 2.448876 0.000000 5.113352 2.167137 2.730841 4.239406 4.896733 6.401236 2.965851 2.997929 1.118841 7.324055 8.792899 4.035249 2.186017 9.822307 2.700314 4.680650 4.871342 4.589223 4.933189 6.885054 6.649454 3.796038 2.338241 3.622704 3.781888 2.821912 1.776876 0.000000 7.742037 5.700587 5.313101 4.253609 2.813333 2.181533 6.659971 6.523655 6.565582 1.110307 2.179710 6.545391 6.059720 2.805875 5.134968 4.765614 4.461626 3.148766 2.586474 2.537233 3.096255 6.716117 7.474287 7.065200 6.408949 7.597536 7.213080 7.353084 0.000000 6.474732 5.241799 5.268404 4.246074 2.806015 2.180069 6.691252 5.759733 6.187182 1.110181 2.180245 5.416249 5.881571 2.800532 5.361584 4.436872 4.811041 2.593934 3.131104 3.095772 2.535409 7.011525 7.475592 6.916020 5.691005 6.866806 6.595950 7.128640 1.775208 0.000000 7.556502 6.909988 6.673761 5.272214 4.246445 2.805907 7.807966 7.111044 8.128823 2.178001 1.109381 6.834568 8.098721 2.182100 6.982244 5.113337 5.515744 4.453418 4.783319 3.127312 2.574174 7.968028 8.777530 7.773820 6.669678 8.205257 8.556081 8.968442 3.093287 2.536374 0.000000 8.670261 7.267402 6.713778 5.284285 4.255059 2.812898 7.787254 7.746828 8.422381 2.178427 1.109350 7.762654 8.229271 2.182289 6.813377 5.408043 5.221126 4.799753 4.448264 2.584684 3.135129 7.716085 8.781791 7.913798 7.297380 8.830095 9.041902 9.150539 2.531269 3.093909 1.774526 0.000000 2.044985 2.749934 4.196975 4.740413 4.812931 5.821586 5.070888 2.193076 2.971658 6.419224 7.651210 1.102584 3.815249 8.504186 4.762189 4.540822 5.823120 3.898590 5.425296 6.740710 5.588124 6.113135 5.122196 5.039880 3.092267 2.557450 2.297930 3.848044 6.892904 5.767587 7.471422 8.372122 0.000000 2.147864 2.755621 3.808964 3.739236 3.652608 4.334359 4.853108 2.182917 3.710193 4.977043 6.068909 1.109753 4.430083 7.023233 4.523390 3.335269 4.823884 2.794294 4.506745 5.284503 3.926959 5.763367 5.284637 4.697696 2.492045 3.092003 3.526967 4.635186 5.635966 4.385733 5.781387 6.781190 1.793058 0.000000 6.350613 2.842245 2.964715 3.983659 3.895690 5.393697 4.008884 4.278264 2.207202 5.921383 7.460721 4.937058 1.104926 8.256446 2.152030 4.847302 4.535087 3.650541 3.418462 5.873783 6.015340 4.438255 3.911525 4.933123 4.936084 4.711386 3.100286 2.569124 5.623134 5.766758 7.916025 7.812562 4.689329 4.998363 0.000000 5.401906 2.778088 3.605358 4.377022 3.950986 5.320874 4.888807 3.914566 2.184388 5.604380 7.124594 3.994745 1.104128 7.769396 3.238799 4.987618 5.230699 3.231693 3.767680 6.088272 5.773538 5.569988 4.868832 5.559678 4.752608 4.459913 2.511618 3.104750 5.479858 5.124148 7.464640 7.712369 3.499962 3.973470 1.785712 0.000000 6.264270 3.477009 4.176764 5.368553 5.312230 6.798041 5.030374 4.599108 2.188886 7.229546 8.770561 4.991986 1.106331 9.458305 3.647637 6.035523 6.070381 4.782878 5.008482 7.423389 7.276962 5.669731 4.628505 5.827406 5.525434 4.753683 2.494705 2.505726 7.013156 6.853994 9.141809 9.261436 4.388985 5.297941 1.784069 1.797168 0.000000 9.773582 8.920597 8.678324 7.359440 6.098568 4.782684 9.920583 9.325884 9.955957 3.540840 2.205423 8.964165 9.600457 1.105715 8.750414 7.422443 7.516168 6.277397 6.269704 4.942267 4.935928 9.991635 10.849842 10.042867 9.017477 10.439236 10.404965 10.838253 3.821841 3.818432 2.531504 2.531112 9.425333 7.877521 9.330832 8.855142 10.549237 0.000000 9.601081 8.163477 7.884338 6.724512 5.318540 4.286624 9.213944 8.824508 9.026747 2.843332 2.198147 8.574593 8.452422 1.106569 7.752446 7.042180 6.880975 5.508106 5.205954 4.479793 4.813219 9.251396 10.063302 9.523531 8.662572 9.929971 9.556060 9.886809 2.619512 3.160142 3.108496 2.548982 8.903871 7.539279 8.088651 7.721827 9.336420 1.787374 0.000000 8.602296 7.845355 7.850268 6.714957 5.311816 4.281897 9.231587 8.268651 8.752341 2.843255 2.197766 7.739348 8.325391 1.106510 7.902515 6.816887 7.108326 5.207619 5.497125 4.814961 4.465603 9.463778 10.059692 9.406694 8.137485 9.375395 9.095459 9.717967 3.169532 2.613772 2.547659 3.108316 8.057860 6.648863 8.189997 7.473795 9.217934 1.787473 1.785408 0.000000 0.990476 4.093589 5.011199 5.033323 5.506913 6.012910 5.408328 2.716131 5.007502 6.911250 7.758764 2.024609 6.189214 8.848445 5.987625 4.229901 5.943835 4.924269 6.474993 6.768078 5.306126 6.374556 5.742147 4.793221 2.590802 2.960786 4.618686 5.584483 7.707219 6.458922 7.220672 8.360213 2.878138 2.417529 6.808879 6.006703 6.933279 9.549214 9.514553 8.524192 0.000000 C12H27NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,7,11,9,10,6,5,4,8,12,3,2,1/rA:41ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s2;s2;s6;s10;s1s8;s9;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7312281 0.2531999 0.2295022 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= 9591 NPrTT= 46735 LenC2= 8658 LenP2D= 27549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.70D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -602.197925630157 -602.318622290050 -0.120696659892 -602.584830535931 -0.266208245881 -602.587969428395 -0.003138892464 -602.593102823972 -0.005133395577 -602.593134572898 -0.000031748926 -602.593143830680 -0.000009257782 -602.593146741116 -0.000002910436 -602.593146932715 -0.000000191598 -602.593146976594 -0.000000043879 -602.593147013012 -0.000000036418 -602.593147016396 -0.000000003383 -602.593147016441 -0.000000000045 -602.593147016450 -0.000000000009 -602.593147016 14 5.992900348637e+02 -3.300970994365e+03 1.148831368888e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739610. IVT= 134200 IEndB= 134200 NGot= 402653184 MDV= 223620915 LenX= 223620915 LenY= 223582838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182617213. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 1.18D+02 2.20D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 8.91D+00 3.88D-01. 123 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 2.22D-02 1.34D-02. 121 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 1.89D-06 1.09D-04. 41 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 6.94D-11 7.01D-07. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 2.21D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 534 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.990 2.903 136.352 0.114 -0.847 135.297 209.931 -4.452 219.648 -4.826 -3.616 215.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2238.900S 2018-03-20T11:22:56.000+01:00 -18.75379 -13.98139 -9.93350 -9.92360 -9.91686 -9.91559 -9.88550 -9.88440 -9.88196 -9.88127 -9.88095 -9.87999 -9.87797 -9.87626 -0.91858 -0.83096 -0.72309 -0.70332 -0.68092 -0.67128 -0.63079 -0.62349 -0.57533 -0.56035 -0.54676 -0.51557 -0.50634 -0.48663 -0.44458 -0.43941 -0.41931 -0.41531 -0.39383 -0.38604 -0.37617 -0.37043 -0.36896 -0.35967 -0.35367 -0.34410 -0.34069 -0.33530 -0.32924 -0.31330 -0.30892 -0.30723 -0.30230 -0.30015 -0.28913 -0.27911 -0.27346 -0.27228 -0.26779 -0.26587 -0.25711 -0.21495 -0.15407 0.03862 0.07198 0.07953 0.08541 0.09268 0.10135 0.10394 0.11119 0.11719 0.11822 0.12401 0.13048 0.13792 0.14322 0.14493 0.15380 0.15482 0.15879 0.16005 0.16568 0.17224 0.17724 0.17906 0.18363 0.18426 0.18930 0.19530 0.19838 0.19920 0.20451 0.21088 0.21579 0.22115 0.22404 0.22808 0.23017 0.23968 0.24343 0.25714 0.25910 0.27403 0.28043 0.28288 0.29392 0.29820 0.31230 0.31528 0.31891 0.33258 0.33458 0.34103 0.34401 0.35215 0.36656 0.37282 0.38289 0.38674 0.39631 0.40803 0.41346 0.42516 0.43875 0.44315 0.46351 0.48166 0.48912 0.49379 0.50517 0.51344 0.52072 0.53204 0.54319 0.56143 0.58884 0.60172 0.65625 0.71293 0.73597 0.75529 0.79557 0.82799 0.85024 0.86478 0.87997 0.88753 0.90946 0.92639 0.93787 0.95180 0.96881 0.97844 0.98455 0.99275 1.00596 1.01587 1.02738 1.04030 1.05294 1.05979 1.08174 1.08659 1.09985 1.10409 1.11892 1.11984 1.14303 1.14981 1.16384 1.17098 1.18611 1.19374 1.20520 1.21129 1.25401 1.25633 1.28429 1.30194 1.36905 1.41075 1.42376 1.51716 1.55031 1.65294 22.47379 22.50996 22.54174 22.57162 22.60038 22.62782 22.63553 22.64868 22.66608 22.67320 22.69112 22.70618 31.55488 41.48302 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.436397 -0.135718 -0.024192 -0.410292 -0.358498 -0.369455 -0.726930 -0.364280 -0.331165 -0.355188 -0.356239 -0.336270 -0.668782 -0.696499 0.192630 0.184369 0.194752 0.216187 0.180846 0.185394 0.184186 0.217813 0.216657 0.210064 0.192494 0.217250 0.208852 0.187614 0.188040 0.189155 0.193946 0.194353 0.212867 0.198015 0.208054 0.224310 0.207004 0.214580 0.209608 0.210210 0.330655 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 O N C C C C C C C C C C C C -0.105742 -0.135718 0.168437 -0.031171 0.038535 0.000125 -0.082396 0.045464 0.065301 0.022007 0.032061 0.074612 -0.029414 -0.062101 0.00000 1.97546389e-01 -7.38897817e-01 -4.32552385e-01 1.56990206e+02 2.90337810e+00 1.36351536e+02 1.13537835e-01 -8.47477665e-01 1.35297127e+02 -11.1359 -6.4536 0.0007 0.0009 0.0010 8.1945 20.8073 32.9218 48.0871 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 20.7431 32.0484 47.8555 54.6599 60.2585 84.8774 90.5171 105.3373 113.9617 139.4354 152.7045 177.4715 195.6050 218.0587 225.2079 229.6063 268.2736 277.5814 284.7849 309.3451 339.6899 367.5055 423.4321 457.1348 473.9606 519.3897 546.4626 715.1564 723.2703 741.9739 789.6171 790.0996 800.0413 864.0786 871.4787 890.3835 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