Gaussian 09 GINC-KIMIK2072 CBGUSER 000096011 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.12479999999988 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s2s8;s3s9;s4s10;s1s3;s2s4;s13;s13;s14;s14;s7;s8;s9;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32358.inp" -scrdir="/scratch/" chk=000096011.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096011 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 13 10 14 11 13 12 14 7 39 8 40 8 9 19 10 20 11 21 12 22 23 24 25 26 15 16 17 18 27 28 29 30 31 32 33 34 35 36 37 38 1.4303 1.4371 1.4304 1.4372 1.4284 1.4372 1.4284 1.4372 1.4296 0.9726 1.4264 0.9717 1.539 1.5137 1.096 1.5136 1.0955 1.5093 1.0964 1.5095 1.0963 1.0931 1.0953 1.0932 1.0944 1.5235 1.5234 1.5234 1.5234 1.0949 1.0962 1.0951 1.0961 1.0949 1.095 1.095 1.0961 1.0951 1.096 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 9 10 11 12 7 8 5 5 5 8 8 9 6 6 6 7 7 10 1 1 1 7 7 11 2 2 2 8 8 12 3 3 3 9 9 23 4 4 4 10 10 25 1 1 1 3 3 15 2 2 2 4 4 17 13 13 13 27 27 28 13 13 13 30 30 31 14 14 14 33 33 34 14 14 14 36 36 37 1 2 3 4 5 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 13 14 39 40 8 9 19 9 19 19 7 10 20 10 20 20 7 11 21 11 21 21 8 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 3 15 16 15 16 16 4 17 18 17 18 18 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 104.6398 104.6405 104.6469 104.6461 107.4916 108.5148 109.1145 109.028 104.902 112.7161 110.6803 110.0875 110.1906 108.4174 104.4099 113.0563 110.6719 109.7173 110.5725 103.0285 106.901 113.9647 111.3461 110.5035 110.5744 103.0215 106.9216 113.9579 111.3601 110.4813 103.1224 109.8879 107.6689 113.5046 113.2337 109.1062 103.1246 109.8701 107.3128 113.4031 113.7747 109.0116 109.6565 108.5716 109.3287 109.3013 108.6437 111.3237 109.6597 108.5702 109.3233 109.3035 108.6457 111.3233 111.3061 110.5171 111.3022 107.1902 109.2507 107.0998 110.544 111.2977 111.2903 107.1238 107.1674 109.2434 111.3026 110.521 111.3058 107.1868 109.2435 107.1064 110.544 111.3006 111.2871 107.1246 107.1694 109.2411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 13 13 13 9 9 9 14 14 14 10 10 10 13 13 13 11 11 11 14 14 14 12 12 12 39 39 39 40 40 40 5 5 5 9 9 9 19 19 19 5 5 5 8 8 8 19 19 19 6 6 6 7 7 7 20 20 20 1 1 1 7 7 7 21 21 21 2 2 2 8 8 8 22 22 22 1 1 1 3 3 3 16 16 16 1 1 1 3 3 3 15 15 15 2 2 2 4 4 4 18 18 18 2 2 2 4 4 4 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 13 13 13 10 10 10 14 14 14 11 11 11 13 13 13 12 12 12 14 14 14 7 7 7 8 8 8 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 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 11 21 3 15 16 8 12 22 4 17 18 9 23 24 1 15 16 10 25 26 2 17 18 8 9 19 7 10 20 6 10 20 6 10 20 6 10 20 1 11 21 1 11 21 1 11 21 2 12 22 2 12 22 2 12 22 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -153.1608 -31.0098 85.4811 12.471 131.8302 -106.5435 -153.1484 -31.0087 85.4624 12.4715 131.8344 -106.544 -31.1135 -152.4338 88.845 12.5793 -106.3308 132.0151 -31.1168 -152.3106 89.2994 12.5819 -106.3297 132.0141 -178.9722 -55.4787 62.4081 -43.2226 80.9896 -162.0932 -55.9419 -177.4333 59.0284 -177.2176 61.291 -62.2473 59.0023 -62.4891 173.9726 52.6615 -62.8274 171.3518 173.9864 58.4974 -67.3234 -61.9063 -177.3952 56.784 51.5744 -63.9026 170.3007 174.0603 58.5833 -67.2135 -61.8769 -177.3539 56.8494 39.1846 158.0199 -76.8705 159.023 -82.1418 42.9678 -74.7135 44.1217 169.2313 39.1863 157.9503 -76.702 159.0187 -82.2172 43.1304 -74.7226 44.0414 169.3891 -178.2087 -59.2184 59.6563 -58.6272 60.3631 179.2378 61.3944 -179.6153 -60.7406 60.3478 179.2671 -58.6214 -59.2927 59.6266 -178.2619 -179.7025 -60.7831 61.3283 -178.2301 -59.2437 59.6441 -58.6442 60.3422 179.23 61.3809 -179.6327 -60.7449 60.3417 179.264 -58.6278 -59.3007 59.6216 -178.2703 -179.7141 -60.7919 61.3163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10321 LenP2D= 33021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.62D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00273 0.00296 0.00437 0.00458 0.00479 0.00506 0.00653 0.01018 0.01109 0.01280 0.01490 0.01603 0.04045 0.04295 0.04342 0.04488 0.04673 0.04694 0.04778 0.04791 0.05214 0.05291 0.05543 0.05667 0.05674 0.05706 0.05737 0.05746 0.05770 0.05779 0.05797 0.05853 0.05959 0.05968 0.07656 0.08036 0.08283 0.08562 0.08710 0.09150 0.09274 0.09476 0.10866 0.11014 0.11047 0.11227 0.13935 0.14836 0.15403 0.15611 0.15773 0.15937 0.15980 0.15998 0.16000 0.16002 0.16008 0.16012 0.16025 0.16043 0.16052 0.16144 0.16398 0.17251 0.17608 0.19181 0.19439 0.19914 0.20429 0.21082 0.21722 0.23064 0.28045 0.29295 0.29770 0.30037 0.30097 0.30229 0.31450 0.31574 0.33538 0.33991 0.34092 0.34128 0.34134 0.34155 0.34165 0.34190 0.34234 0.34238 0.34241 0.34243 0.34245 0.34248 0.34265 0.34280 0.34346 0.34431 0.34466 0.34624 0.34789 0.36297 0.36606 0.37245 0.38314 0.39473 0.40045 0.40527 0.41340 0.42978 0.43720 0.52747 0.53477 RFO step: Lambda=-4.27277528D-07. 1 2 3 0.00187011 0.00000191 0.00000000 0.00000284 0.00000266 0.00000266 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.81744 2.85061 2.79735 2.83260 2.79087 2.79517 2.78746 2.79382 2.78183 1.87956 2.76678 1.87934 2.92476 2.91290 2.09964 2.91198 2.09840 2.91492 2.09206 2.94360 2.09419 2.07944 2.09330 2.08130 2.08694 2.89828 2.88471 2.90256 2.88229 2.08533 2.08591 2.08653 2.08227 2.08570 2.08460 2.08667 2.08305 2.08639 2.08174 2.08540 2.08426 1.88906 1.89180 1.86381 1.85064 1.85542 1.85654 1.82322 1.91257 1.90546 2.00819 1.91500 1.89675 1.88772 1.90532 1.91066 1.97735 1.89868 1.88351 1.85169 1.79627 1.90357 2.03115 1.93338 1.93719 1.92328 1.83303 1.85460 2.00805 1.89961 1.93857 1.79515 1.86242 1.94307 1.99181 1.93923 1.92696 1.81733 1.85926 1.94221 1.97923 1.92967 1.93213 1.83474 1.88064 1.91555 1.94343 1.88231 2.00010 1.81710 1.91367 1.89120 1.94861 1.88404 1.99953 1.92008 1.93123 1.92391 1.89306 1.89521 1.89962 1.91823 1.91853 1.92613 1.89760 1.90249 1.90046 1.91724 1.93054 1.91469 1.91714 1.89937 1.88433 1.91610 1.92125 1.91919 1.90378 1.90462 1.89866 -2.51721 -0.37529 1.68273 -0.00606 2.06825 -2.02622 -2.13022 0.04210 2.09774 -0.39505 1.69200 -2.39732 -0.64199 -2.74353 1.43596 0.41053 -1.62117 2.45349 -0.58194 -2.67852 1.49715 0.61002 -1.45318 2.61734 -3.00555 -0.84512 1.23036 0.78157 2.94025 -1.28470 -0.88581 -3.00042 1.18809 -2.98333 1.18525 -0.90943 1.15489 -0.95973 -3.05440 0.88816 -1.09722 2.95175 2.93580 0.95042 -1.28379 -1.19269 3.10511 0.87090 1.34934 -0.71851 -2.90660 -2.82917 1.38615 -0.80194 -0.72587 -2.79373 1.30137 0.61550 2.62559 -1.46512 2.63213 -1.64097 0.55151 -1.41871 0.59138 2.78386 0.32702 2.34071 -1.76059 2.44471 -1.82478 0.35710 -1.67075 0.34294 2.52482 3.10076 -1.09093 1.01124 -1.17900 0.91250 3.01466 0.96328 3.05477 -1.12625 0.94218 3.03013 -1.15660 -1.04761 1.04034 3.13680 3.06064 -1.13459 0.96186 -3.03961 -0.92037 1.15644 -1.03514 1.08410 -3.12227 1.11316 -3.05078 -0.97397 1.02700 3.12294 -1.06869 -0.93092 1.16502 -3.02661 -3.11359 -1.01766 1.07390 0.00002 0.00006 -0.00001 -0.00006 0.00007 -0.00002 -0.00003 0.00001 0.00015 -0.00005 0.00005 0.00003 0.00001 -0.00008 -0.00003 -0.00012 0.00004 -0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00003 0.00003 -0.00004 0.00004 0.00000 -0.00003 -0.00005 0.00004 -0.00001 0.00006 -0.00011 0.00003 0.00004 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00007 0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00004 -0.00001 0.00007 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 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0.00041 0.00046 -0.00044 -0.00039 -0.00045 0.00217 0.00245 0.00255 -0.00172 -0.00191 -0.00176 -0.00002 0.00013 0.00014 0.00026 0.00014 0.00012 0.00125 0.00167 0.00155 0.00023 0.00019 0.00012 -0.00047 -0.00046 -0.00055 -0.00044 -0.00036 -0.00090 -0.00028 -0.00037 0.00007 -0.00035 -0.00044 0.00000 -0.00042 -0.00050 -0.00006 0.00042 0.00007 0.00033 0.00052 0.00017 0.00043 0.00064 0.00029 0.00055 0.00070 0.00048 0.00024 0.00085 0.00063 0.00039 0.00085 0.00064 0.00040 -0.00024 -0.00035 -0.00031 0.00021 0.00010 0.00015 -0.00022 -0.00033 -0.00029 -0.00226 -0.00233 -0.00241 -0.00204 -0.00212 -0.00220 -0.00200 -0.00207 -0.00215 -0.00003 0.00000 -0.00005 0.00005 0.00007 0.00002 0.00011 0.00014 0.00009 0.00032 0.00024 0.00032 0.00035 0.00027 0.00034 0.00031 0.00023 0.00030 0.00029 0.00038 0.00031 0.00015 0.00023 0.00016 0.00024 0.00033 0.00025 0.00004 0.00008 0.00015 0.00017 0.00021 0.00028 0.00024 0.00028 0.00035 0.00005 0.00027 0.00000 -0.00013 0.00023 0.00001 -0.00006 0.00012 0.00033 -0.00006 0.00010 0.00001 -0.00007 -0.00017 -0.00004 -0.00025 0.00007 -0.00001 -0.00003 0.00013 0.00001 -0.00002 -0.00011 0.00004 -0.00006 -0.00011 -0.00008 -0.00019 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00003 -0.00001 0.00001 -0.00006 -0.00007 0.00003 0.00007 -0.00005 -0.00008 -0.00008 -0.00002 -0.00027 0.00025 0.00024 -0.00015 0.00013 -0.00027 0.00009 0.00054 -0.00002 -0.00047 0.00004 0.00011 -0.00005 0.00002 -0.00007 -0.00004 -0.00044 0.00007 0.00007 0.00012 0.00018 -0.00002 -0.00002 -0.00012 -0.00003 -0.00013 0.00004 0.00023 0.00022 0.00003 -0.00006 -0.00048 0.00016 0.00012 0.00000 -0.00003 -0.00010 -0.00001 -0.00002 0.00015 -0.00006 -0.00015 -0.00001 -0.00025 0.00011 0.00034 -0.00002 0.00002 0.00011 0.00000 -0.00002 -0.00009 -0.00006 0.00009 0.00007 -0.00006 0.00004 -0.00008 0.00012 -0.00020 0.00003 0.00000 -0.00001 0.00006 -0.00010 0.00025 0.00002 -0.00003 -0.00005 -0.00010 -0.00005 0.00005 0.00004 -0.00003 -0.00006 0.00003 0.00212 0.00206 0.00210 -0.00144 -0.00185 -0.00153 0.00007 0.00028 0.00009 -0.00004 0.00001 -0.00016 0.00106 0.00149 0.00135 0.00019 0.00054 0.00020 -0.00154 -0.00130 -0.00165 -0.00068 -0.00010 -0.00077 -0.00119 -0.00129 -0.00103 -0.00126 -0.00135 -0.00109 -0.00143 -0.00153 -0.00127 0.00090 0.00073 0.00082 0.00094 0.00077 0.00087 0.00132 0.00115 0.00125 0.00030 0.00045 0.00023 0.00063 0.00078 0.00057 0.00062 0.00077 0.00055 -0.00008 -0.00029 -0.00004 0.00005 -0.00016 0.00008 -0.00006 -0.00027 -0.00002 -0.00188 -0.00194 -0.00202 -0.00232 -0.00238 -0.00246 -0.00199 -0.00205 -0.00213 0.00080 0.00080 0.00076 0.00077 0.00077 0.00073 0.00085 0.00085 0.00082 0.00109 0.00103 0.00104 0.00115 0.00110 0.00110 0.00108 0.00102 0.00102 0.00025 0.00020 0.00018 -0.00006 -0.00011 -0.00014 0.00014 0.00010 0.00007 0.00087 0.00093 0.00098 0.00090 0.00096 0.00101 0.00090 0.00096 0.00101 2.81749 2.85088 2.79735 2.83247 2.79110 2.79517 2.78740 2.79394 2.78216 1.87949 2.76688 1.87935 2.92469 2.91274 2.09961 2.91173 2.09848 2.91492 2.09203 2.94373 2.09419 2.07942 2.09320 2.08133 2.08689 2.89817 2.88463 2.90236 2.88228 2.08532 2.08588 2.08653 2.08225 2.08571 2.08459 2.08663 2.08309 2.08641 2.08172 2.08539 2.08427 1.88901 1.89173 1.86384 1.85070 1.85536 1.85646 1.82314 1.91255 1.90519 2.00844 1.91525 1.89660 1.88786 1.90505 1.91075 1.97789 1.89866 1.88304 1.85173 1.79638 1.90352 2.03118 1.93331 1.93716 1.92284 1.83310 1.85467 2.00817 1.89979 1.93855 1.79513 1.86230 1.94304 1.99168 1.93928 1.92719 1.81755 1.85930 1.94216 1.97876 1.92982 1.93225 1.83474 1.88060 1.91545 1.94341 1.88230 2.00025 1.81704 1.91351 1.89119 1.94836 1.88416 1.99987 1.92006 1.93125 1.92402 1.89306 1.89519 1.89953 1.91817 1.91861 1.92620 1.89754 1.90252 1.90039 1.91736 1.93034 1.91472 1.91714 1.89936 1.88439 1.91600 1.92150 1.91921 1.90375 1.90457 1.89856 -2.51726 -0.37525 1.68276 -0.00609 2.06818 -2.02618 -2.12810 0.04416 2.09984 -0.39649 1.69015 -2.39885 -0.64192 -2.74324 1.43605 0.41049 -1.62115 2.45333 -0.58088 -2.67704 1.49849 0.61021 -1.45264 2.61754 -3.00708 -0.84642 1.22871 0.78090 2.94016 -1.28548 -0.88700 -3.00171 1.18706 -2.98459 1.18389 -0.91052 1.15345 -0.96125 -3.05567 0.88906 -1.09649 2.95258 2.93674 0.95119 -1.28293 -1.19137 3.10627 0.87215 1.34964 -0.71806 -2.90637 -2.82854 1.38694 -0.80137 -0.72525 -2.79296 1.30192 0.61542 2.62529 -1.46517 2.63218 -1.64113 0.55159 -1.41876 0.59111 2.78383 0.32514 2.33877 -1.76261 2.44239 -1.82716 0.35464 -1.67274 0.34089 2.52269 3.10156 -1.09013 1.01200 -1.17823 0.91327 3.01540 0.96412 3.05562 -1.12544 0.94327 3.03117 -1.15556 -1.04646 1.04144 3.13790 3.06171 -1.13358 0.96288 -3.03936 -0.92017 1.15662 -1.03520 1.08399 -3.12241 1.11331 -3.05069 -0.97390 1.02787 3.12387 -1.06771 -0.93002 1.16598 -3.02560 -3.11270 -1.01669 1.07491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000029 0.008675 0.001871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.661524e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 13 10 14 11 13 12 14 7 39 8 40 8 9 19 10 20 11 21 12 22 23 24 25 26 15 16 17 18 27 28 29 30 31 32 33 34 35 36 37 38 1.4909 1.5085 1.4803 1.4989 1.4769 1.4791 1.4751 1.4784 1.4721 0.9946 1.4641 0.9945 1.5477 1.5414 1.1111 1.541 1.1104 1.5425 1.1071 1.5577 1.1082 1.1004 1.1077 1.1014 1.1044 1.5337 1.5265 1.536 1.5252 1.1035 1.1038 1.1041 1.1019 1.1037 1.1031 1.1042 1.1023 1.1041 1.1016 1.1035 1.1029 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 9 10 11 12 7 8 5 5 5 8 8 9 6 6 6 7 7 10 1 1 1 7 7 11 2 2 2 8 8 12 3 3 3 9 9 23 4 4 4 10 10 25 1 1 1 3 3 15 2 2 2 4 4 17 13 13 13 27 27 28 13 13 13 30 30 31 14 14 14 33 33 34 14 14 14 36 36 37 1 2 3 4 5 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 13 14 39 40 8 9 19 9 19 19 7 10 20 10 20 20 7 11 21 11 21 21 8 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 3 15 16 15 16 16 4 17 18 17 18 18 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 108.2354 108.3924 106.7884 106.0337 106.3076 106.3721 104.4629 109.582 109.1747 115.0609 109.7216 108.6757 108.1585 109.167 109.473 113.294 108.7864 107.9171 106.0941 102.919 109.0668 116.3764 110.7747 110.9931 110.196 105.0246 106.261 115.0526 108.8395 111.072 102.8546 106.7088 111.33 114.1222 111.1099 110.4066 104.1254 106.528 111.2807 113.4018 110.5617 110.7028 105.1227 107.7526 109.7531 111.3501 107.8487 114.5975 104.1124 109.645 108.3577 111.6474 107.9478 114.5644 110.0124 110.6516 110.2321 108.4644 108.5874 108.8402 109.9063 109.9236 110.359 108.7247 109.0046 108.8885 109.8496 110.6118 109.7038 109.8439 108.8258 107.9639 109.7844 110.0796 109.9614 109.0783 109.1268 108.785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 13 13 13 9 9 9 14 14 14 10 10 10 13 13 13 11 11 11 14 14 14 12 12 12 39 39 39 40 40 40 5 5 5 9 9 9 19 19 19 5 5 5 8 8 8 19 19 19 6 6 6 7 7 7 20 20 20 1 1 1 7 7 7 21 21 21 2 2 2 8 8 8 22 22 22 1 1 1 3 3 3 16 16 16 1 1 1 3 3 3 15 15 15 2 2 2 4 4 4 18 18 18 2 2 2 4 4 4 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 13 13 13 10 10 10 14 14 14 11 11 11 13 13 13 12 12 12 14 14 14 7 7 7 8 8 8 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 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 11 21 3 15 16 8 12 22 4 17 18 9 23 24 1 15 16 10 25 26 2 17 18 8 9 19 7 10 20 6 10 20 6 10 20 6 10 20 1 11 21 1 11 21 1 11 21 2 12 22 2 12 22 2 12 22 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -144.2256 -21.5026 96.4133 -0.347 118.5019 -116.0938 -122.0526 2.412 120.1915 -22.635 96.9443 -137.3563 -36.7835 -157.1925 82.2742 23.5216 -92.886 140.5746 -33.343 -153.468 85.7801 34.9513 -83.261 149.9626 -172.2052 -48.4221 70.4944 44.7808 168.4641 -73.608 -50.7531 -171.9114 68.0724 -170.9321 67.9096 -52.1066 66.1701 -54.9882 -175.0044 50.8879 -62.8659 169.1231 168.2089 54.4551 -73.5559 -68.3363 177.9099 49.8989 77.3117 -41.1679 -166.5361 -162.0997 79.4207 -45.9476 -41.5893 -160.0689 74.5628 35.2655 150.435 -83.9455 150.8099 -94.0206 31.599 -81.2859 33.8836 159.5032 18.7369 134.1129 -100.8746 140.0717 -104.5523 20.4602 -95.7271 19.6489 144.6614 177.6605 -62.5056 57.9395 -67.5516 52.2823 172.7274 55.1916 175.0255 -64.5294 53.9831 173.6139 -66.268 -60.0237 59.6071 179.7252 175.3617 -65.0074 55.1106 -174.1571 -52.7336 66.2592 -59.309 62.1145 -178.8927 63.7796 -174.7969 -55.8041 58.8427 178.9311 -61.2315 -53.3378 66.7507 -173.412 -178.3958 -58.3074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 0 240.12479999999988 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10.152852 10.154746 2.845805 1.102943 6.866022 5.052422 6.740897 4.497056 6.334590 7.227451 5.210165 5.003413 10.850970 9.657349 10.814595 9.658225 10.737936 10.918607 3.263089 3.817926 2.624349 1.796177 1.793930 0.000000 2.204438 5.701622 3.824990 6.593340 0.994619 3.614315 1.994628 3.250044 2.514775 4.540382 3.195525 5.202480 3.200682 6.729806 3.141947 4.486541 6.892995 8.072728 2.412948 3.531575 3.501395 4.669394 4.174846 2.886004 5.361129 4.951137 4.214705 2.681743 3.140027 4.866660 5.319853 4.600733 7.747060 6.040467 7.291862 8.160751 8.880177 8.374745 0.000000 4.639093 3.970890 5.720640 4.807866 2.101695 0.994505 2.457588 1.988352 3.894079 3.288581 4.424645 3.740509 5.730724 4.620076 5.901669 7.061528 4.262092 6.078730 2.840202 2.431928 4.569986 4.102405 4.846471 3.963655 4.454988 3.143359 6.875161 5.175323 6.120303 7.153065 7.876094 7.379991 5.069956 3.277382 4.599378 6.528631 6.735018 6.307234 3.038181 0.000000 1.0124478 0.1762202 0.1668454 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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10169 LenP2D= 32403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.00D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -920.198426498013 -920.298149891268 -0.099723393255 -920.577034464118 -0.278884572850 -920.598115372639 -0.021080908521 -920.603330919447 -0.005215546808 -920.603420376865 -0.000089457418 -920.603435369984 -0.000014993119 -920.603672045929 -0.000236675945 -920.603672590990 -0.000000545061 -920.603672619496 -0.000000028506 -920.603672736265 -0.000000116769 -920.603672741137 -0.000000004873 -920.603672741508 -0.000000000371 -920.603672741577 -0.000000000069 -920.603672741563 0.000000000015 -920.603672742 15 9.179243503782e+02 -5.198452984474e+03 1.838243783125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.31508994e-01 -6.43594840e-01 8.67074454e-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 8 8 8 8 8 8 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 0.001406727 0.020189734 0.017591632 0.000114912 0.014371945 -0.014965500 0.002493296 -0.021789552 -0.011787279 -0.000465684 -0.020721494 0.015636036 -0.005800696 0.023176221 -0.019981435 -0.008316073 0.021078447 -0.012000210 0.000202855 -0.003238931 0.002001517 0.006428103 0.005026548 -0.003626262 -0.028126208 -0.006426048 0.000858330 0.022814844 -0.005080800 -0.001379216 -0.014544017 0.008508505 -0.022968196 0.013381818 0.001370080 0.021011614 0.057555961 -0.017048606 0.014367053 -0.054751884 -0.014028737 -0.019494522 0.003045469 0.008975859 -0.000843236 -0.003151077 -0.008192270 0.002574211 -0.003357623 0.008599806 0.001709881 0.002637495 -0.008940751 -0.001660935 -0.009578847 -0.009080343 0.011715241 0.003527982 0.000096986 -0.004731155 -0.009231697 -0.007530950 -0.001079174 0.009913391 -0.008561542 0.001539657 -0.002402040 -0.004834139 -0.003812858 -0.005587366 0.011533812 -0.000029150 0.002349535 -0.004880977 0.004394409 0.003814415 0.013304960 0.001572003 0.002479744 -0.004805150 -0.001287198 -0.002830281 0.004749984 -0.003353872 0.002651475 -0.000439430 0.005548910 -0.005856116 -0.002496874 -0.000264136 0.004260537 -0.001448657 -0.003345957 0.003709126 0.002941329 0.003533951 -0.002834394 -0.005260435 0.001393981 0.003084199 0.004875214 0.002212915 -0.001869288 -0.000058251 -0.005249193 0.006079687 -0.002548477 0.000112763 -0.004563734 -0.001786343 0.003222267 -0.003509310 0.003203214 -0.003320350 0.016170305 -0.000653287 0.008023727 -0.001345541 0.007849398 0.016159736 0.057555961 0.011873599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.649364503699 -920.649455803133 -0.000091299433 -920.649454816978 0.000000986155 -920.649559912116 -0.000105095138 -920.649560340281 -0.000000428166 -920.649560297690 0.000000042591 -920.649560427891 -0.000000130201 -920.649560431394 -0.000000003503 -920.649560431517 -0.000000000123 -920.649560431534 -0.000000000017 -920.649560431539 -0.000000000004 -920.649560432 11 9.163613249175e+02 -5.129465012378e+03 1.805270390947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.787307 -18.782176 -18.780414 -18.762158 -18.761041 -18.759234 -10.017986 -9.994578 -9.976335 -9.974363 -9.964789 -9.961695 -9.961645 -9.943326 -9.901580 -9.897119 -9.879284 -9.871586 -0.997011 -0.974943 -0.957287 -0.926619 -0.906817 -0.887207 -0.754065 -0.731145 -0.698832 -0.660109 -0.644150 -0.632599 -0.619156 -0.603595 -0.566775 -0.528838 -0.525860 -0.510319 -0.481909 -0.479749 -0.467763 -0.441975 -0.434564 -0.424906 -0.421294 -0.410568 -0.404083 -0.396900 -0.388961 -0.382583 -0.381390 -0.364113 -0.360225 -0.354064 -0.350273 -0.347325 -0.333655 -0.332584 -0.331165 -0.326077 -0.316542 -0.310791 -0.308736 -0.295580 -0.290791 -0.281617 -0.269444 -0.248538 -0.236673 -0.227077 -0.223095 -0.207349 -0.202744 0.007750 0.033744 0.038241 0.050011 0.061920 0.071504 0.078252 0.081535 0.093487 0.096235 0.110527 0.111568 0.113221 0.115422 0.119102 0.123674 0.130338 0.132905 0.137234 0.139034 0.140844 0.155783 0.159923 0.165607 0.170258 0.173357 0.179497 0.187721 0.188717 0.190171 0.194851 0.198300 0.202607 0.207502 0.209433 0.214713 0.216731 0.230537 0.241270 0.243673 0.262750 0.267092 0.268098 0.272486 0.276429 0.292539 0.297742 0.311441 0.312440 0.319129 0.330543 0.334955 0.341072 0.347522 0.362744 0.366902 0.368663 0.375653 0.379638 0.388244 0.403717 0.406447 0.412029 0.421944 0.425849 0.433724 0.443621 0.457465 0.477677 0.481894 0.492997 0.504640 0.514883 0.568848 0.585446 0.595504 0.609489 0.642489 0.655078 0.697827 0.710323 0.754854 0.770662 0.790131 0.818329 0.829262 0.837642 0.855880 0.870781 0.874388 0.888305 0.899728 0.912000 0.920833 0.931828 0.950104 0.954869 0.964291 0.971013 0.983183 1.000028 1.024755 1.039481 1.046353 1.055174 1.069989 1.078635 1.083387 1.090973 1.099510 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 1.13244 0.85929 0.94447 0.93928 0.92861 1.29665 1.16700 0.18708 0.46336 0.41080 1.13244 0.85927 0.94640 0.93487 0.93396 1.35634 1.10649 0.17266 0.46863 0.38171 1.13245 0.85928 0.95016 0.92264 1.00064 1.24736 1.14907 0.23847 0.40991 0.35881 1.13245 0.85928 0.95009 0.92131 1.07185 1.28836 1.03762 0.30979 0.43203 0.26766 1.13231 0.85951 0.93792 0.92981 1.07154 1.08109 1.29345 0.31393 0.37744 0.49635 1.13232 0.85950 0.93957 0.93130 1.14368 0.96810 1.33421 0.42035 0.23115 0.52200 1.17443 0.81399 0.73986 0.58216 0.87201 0.73720 0.94153 0.05949 0.03285 0.18285 1.17443 0.81400 0.74237 0.56982 0.84276 0.77342 0.93664 0.04153 0.01372 0.16031 1.17446 0.81401 0.74731 0.54730 0.75789 0.93077 0.85786 0.04700 0.17583 0.06052 1.17445 0.81398 0.74519 0.55841 0.83422 0.92557 0.78941 0.05392 0.15422 0.04884 1.17439 0.81412 0.74628 0.62336 0.73380 0.95080 0.91146 0.09148 0.20462 0.11306 1.17439 0.81412 0.74449 0.63115 0.72460 0.96024 0.91043 0.07037 0.19699 0.14545 1.17473 0.81380 0.77508 0.41911 0.79431 0.89326 0.71391 -0.03786 0.04910 0.03769 1.17473 0.81382 0.77559 0.41745 0.76779 0.93622 0.69945 -0.01583 0.06145 0.02200 1.17423 0.81429 0.72860 0.68240 0.91435 0.88147 0.92775 0.20347 0.15954 0.21140 1.17422 0.81427 0.72910 0.68478 0.91453 0.89395 0.91840 0.19599 0.16873 0.19453 1.17421 0.81430 0.72708 0.68315 0.92602 0.87458 0.92764 0.20838 0.14517 0.21321 1.17421 0.81426 0.72879 0.68664 0.91150 0.89424 0.92160 0.19141 0.17789 0.20278 0.51489 0.24391 0.51449 0.24733 0.51706 0.25193 0.51999 0.26272 0.51359 0.23856 0.51165 0.26628 0.51615 0.26692 0.50998 0.24448 0.50731 0.26308 0.50984 0.25918 0.50712 0.26932 0.50829 0.25351 0.50667 0.26697 0.50766 0.27567 0.50800 0.27888 0.50586 0.21852 0.50825 0.27497 0.50805 0.25381 0.50776 0.27415 0.50774 0.27392 0.47162 0.15156 0.47265 0.15223 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 O O O O O O 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 -0.328988 -0.292762 -0.268791 -0.270440 -0.493356 -0.482178 -0.136352 -0.069000 -0.112960 -0.098212 -0.363380 -0.372233 0.366871 0.347347 -0.697496 -0.688504 -0.693732 -0.703323 0.241209 0.238175 0.231007 0.217295 0.247851 0.222067 0.216930 0.245537 0.229607 0.230980 0.223559 0.238202 0.226358 0.216667 0.213122 0.275618 0.216784 0.238143 0.218093 0.218339 0.376823 0.375122 0.00000 1.28538471e+00 1.26844996e-01 2.24835587e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2671 0.3224 0.5715 3.3324 -105.1443 -110.7092 -112.1444 1.9322 6.0654 -1.0464 4.1884 -1.3766 -2.8118 1.9322 6.0654 -1.0464 64.4327 48.5449 -18.0135 10.6161 33.0140 -19.6467 2.3509 21.4104 -2.1369 -12.4901 -6648.7547 -907.0874 -560.9542 -46.9640 154.7863 -47.3412 -27.1918 -5.7511 -29.8882 -1368.1738 -1358.0934 -256.0286 5.8650 21.5542 -15.6313 0 -920.6495604 2.937E-9 4.449E-5 3.1139402,-1.0234612,-2.090479,1.4365256,4.509461,-0.7779799 C01 [X(C12H22O6)] 1.2853847 0.126845 0.2248356 @ -0.000025088 0.000008678 0.000080711 -0.000038085 0.000035907 -0.000026351 0.000085420 -0.000002116 -0.000005703 -0.000002670 0.000040688 0.000004345 0.000153973 0.000091409 -0.000000188 -0.000172726 -0.000030047 0.000016451 -0.000126985 -0.000180799 0.000032046 0.000104194 -0.000009935 0.000003396 -0.000022273 0.000034753 -0.000052604 0.000019624 0.000050179 0.000044900 -0.000091149 0.000077504 0.000030675 -0.000061512 0.000058181 -0.000009026 0.000052646 -0.000022084 -0.000064422 0.000022410 0.000019993 -0.000051488 -0.000020128 -0.000068095 0.000010999 -0.000026427 0.000045251 0.000010077 0.000027892 -0.000074352 0.000042702 0.000013837 0.000035596 0.000017215 0.000070226 0.000015552 -0.000018308 -0.000056661 -0.000065141 -0.000044990 -0.000021490 0.000008502 0.000004424 0.000040508 -0.000019524 -0.000001568 0.000002825 -0.000006186 0.000018363 0.000011459 -0.000027061 0.000008098 0.000031484 -0.000036150 -0.000027027 -0.000003407 -0.000017870 -0.000002469 -0.000007285 0.000003600 0.000004198 0.000008250 0.000015922 0.000012804 0.000001590 0.000016493 -0.000004478 -0.000001211 -0.000013698 -0.000013292 0.000011633 -0.000012744 0.000011566 -0.000005620 -0.000013505 0.000000782 0.000018335 0.000013208 -0.000014466 0.000032044 0.000007480 0.000012228 0.000003056 0.000014151 -0.000010184 -0.000000398 0.000002782 -0.000007707 -0.000010838 -0.000015562 -0.000024172 -0.000005280 -0.000009833 -0.000013264 -0.000052504 0.000023086 0.000002640 0.000040333 0.000005786 0.000023088 240.12479999999988 AuxInfo=1/0/N:15,16,17,18,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s2s8;s3s9;s4s10;s1s3;s2s4;s13;s13;s14;s14;s7;s8;s9;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000096011 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.12479999999988 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s2s8;s3s9;s4s10;s1s3;s2s4;s13;s13;s14;s14;s7;s8;s9;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26603.inp" -scrdir="/scratch/" chk=000096011-Freq.chk nprocshared=8 mem=31GB #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 000096011 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000306 0.000090 0.093803 0.027188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.984698e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.1837240359 224 520 224 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 240.12479999999988 AuxInfo=1/0/N:15,16,17,18,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s2s8;s3s9;s4s10;s1s3;s2s4;s13;s13;s14;s14;s7;s8;s9;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.846705 0.000000 2.372249 5.996907 0.000000 6.708431 2.348032 7.470204 0.000000 2.731718 4.859705 4.056650 5.843567 0.000000 4.831078 3.068097 5.814909 3.834448 2.661366 0.000000 2.423445 3.847952 3.739597 4.696502 1.472082 2.439568 0.000000 3.842333 2.478062 4.554947 3.696408 2.387576 1.464119 1.547718 0.000000 1.490927 4.394754 2.360955 5.450483 2.462538 3.844616 1.541442 2.606256 0.000000 4.593104 1.480292 5.174450 2.392418 3.795286 2.449419 2.579966 1.540951 3.219109 0.000000 2.372874 4.627220 1.476863 6.221151 3.079616 4.434781 2.620696 3.151258 1.542511 3.859211 0.000000 5.367531 2.411047 6.403196 1.475059 4.515948 2.855668 3.344587 2.614144 4.215230 1.557686 5.185230 0.000000 1.508477 6.707824 1.479139 7.864780 3.767039 5.967928 3.660963 4.879500 2.430208 5.633659 2.372952 6.618854 0.000000 7.007111 1.498947 7.407647 1.478426 5.865350 3.636006 4.874089 3.531913 5.619239 2.416262 6.049414 2.359281 8.010467 0.000000 2.457353 7.587584 2.488353 8.857630 3.859899 6.366645 4.311308 5.519472 3.475536 6.564995 3.211651 7.561348 1.533703 8.898756 0.000000 2.482393 7.694304 2.429458 8.637442 5.115655 7.218971 4.811235 6.069333 3.473289 6.573707 3.594229 7.425676 1.526525 8.941996 2.575181 0.000000 7.621747 2.480743 8.162684 2.494057 5.950812 3.372346 5.280631 3.853894 6.316204 3.274031 6.722098 3.096363 8.679887 1.535968 9.357193 9.765980 0.000000 8.123283 2.452206 8.231414 2.429372 7.229406 5.108827 6.168930 4.848255 6.682714 3.611792 6.949579 3.636882 8.997569 1.525243 9.981589 9.829459 2.575536 0.000000 2.717587 4.221124 4.484902 4.483435 2.115646 2.740981 1.111084 2.188728 2.169652 2.794568 3.548840 3.021615 4.164047 4.983018 4.885301 5.083674 5.406915 6.319772 0.000000 4.074173 2.565170 4.215958 4.364642 2.680348 2.112025 2.176102 1.110427 2.792197 2.158794 2.741275 3.517613 4.807025 3.861430 5.350093 6.094443 4.158572 4.996672 3.096674 0.000000 2.127637 4.240728 2.798743 5.047062 3.421602 4.309727 2.193674 2.986968 1.107070 3.042470 2.197386 3.911083 2.980974 5.380143 4.285624 3.602780 6.305461 6.305197 2.453439 3.298860 0.000000 4.189748 2.082801 4.558419 2.962287 4.093339 3.390564 2.711431 2.169219 2.787431 1.108197 3.409193 2.212641 5.101867 3.130592 6.223575 5.871595 4.241675 4.006643 2.942779 2.577970 2.302838 0.000000 3.326771 4.134898 2.080015 5.913412 3.892952 4.664286 3.205730 3.285164 2.231048 3.646872 1.100392 5.096156 3.286049 5.605771 4.218003 4.282241 6.415182 6.309035 4.110334 2.716818 2.461702 3.079054 0.000000 2.835062 4.818059 2.144369 6.558460 2.677794 4.158079 2.727880 3.117291 2.199363 4.169644 1.107729 5.514573 2.828341 6.232886 3.131899 4.256137 6.667582 7.220671 3.787969 2.511045 3.098998 3.993857 1.813275 0.000000 5.200917 3.276657 6.407904 2.076816 4.845185 3.686460 3.558847 3.269482 4.206221 2.236560 5.368562 1.101375 6.491257 3.262521 7.553009 7.096437 4.137168 4.319194 2.985900 4.217995 3.696648 2.418974 5.336093 5.862400 0.000000 5.535004 3.016058 6.808273 2.139595 4.228920 2.335487 3.339910 2.657654 4.529193 2.203262 5.553277 1.104363 6.876312 2.842608 7.639393 7.787646 3.016378 4.276440 2.920286 3.656255 4.450202 3.062244 5.627567 5.705673 1.814560 0.000000 3.426206 8.371715 2.807822 9.765536 4.885155 7.333042 5.316173 6.434050 4.355716 7.438691 3.819222 8.518545 2.174483 9.740275 1.103511 2.800809 10.236501 10.743720 5.938553 6.144307 5.082040 7.028840 4.690394 3.743047 8.512771 8.652608 0.000000 2.727476 7.121281 2.698648 8.533032 3.252565 5.718414 3.957382 4.994629 3.403540 6.203041 2.966672 7.266496 2.182839 8.436710 1.103814 3.520698 8.754918 9.559203 4.686744 4.715384 4.385244 6.016399 3.980879 2.519102 7.414274 7.261652 1.791007 0.000000 2.683302 8.176560 3.438762 9.228946 4.034287 6.659329 4.605611 5.961748 3.970407 7.035968 4.063256 7.854564 2.177761 9.397256 1.104147 2.875827 9.795779 10.565219 4.975023 5.959343 4.753707 6.752888 5.119648 3.984984 7.771298 7.830851 1.792659 1.795747 0.000000 2.678536 7.290947 2.672896 8.083724 5.368264 7.162402 4.758890 5.925574 3.350259 6.173017 3.654208 6.951641 2.165610 8.477037 3.514300 1.101890 9.433434 9.271260 4.925663 6.030696 3.133491 5.352568 4.142327 4.528055 6.521389 7.434838 3.825973 4.335800 3.840282 0.000000 3.440964 8.372497 2.670478 9.480312 5.930240 8.047840 5.696722 6.855702 4.298737 7.364915 4.069470 8.328471 2.167189 9.686975 2.873231 1.103704 10.535221 10.491512 6.079936 6.737505 4.439553 6.622253 4.640381 4.674927 8.041531 8.732861 2.657706 3.839479 3.316835 1.792526 0.000000 2.785735 8.382978 3.398680 9.135650 5.370252 7.611960 5.195176 6.593197 4.055918 7.155681 4.429664 7.845808 2.172293 9.554612 2.803612 1.103124 10.315926 10.527116 5.295413 6.743114 4.223195 6.524804 5.222296 4.987116 7.443256 8.108759 3.086660 3.834895 2.663272 1.795188 1.795365 0.000000 8.496875 3.438059 9.169100 2.746534 6.826516 4.208793 6.149287 4.808569 7.232460 4.137544 7.745165 3.599397 9.626255 2.174922 10.324337 10.664817 1.104219 2.864754 6.129294 5.215962 7.158488 5.072559 7.451955 7.720804 4.522630 3.432834 11.234123 9.744214 10.707057 10.290804 11.473053 11.168707 0.000000 6.994202 2.681125 7.740444 2.779304 5.095374 2.444939 4.586568 3.241692 5.796061 3.038343 6.294456 2.845312 8.116831 2.183195 8.682356 9.265041 1.102305 3.518991 4.687133 3.670777 5.926477 4.122536 6.161491 6.146199 3.917003 2.432763 9.605815 8.047627 9.044238 9.021631 10.074893 9.739744 1.805754 0.000000 8.080383 2.776730 8.364469 3.441652 6.315610 3.809024 5.773052 4.255517 6.736219 3.852846 6.904496 4.022446 9.009668 2.172944 9.608124 10.169083 1.104071 2.801280 6.078640 4.281413 6.808909 4.767468 6.518597 6.743891 5.086475 3.983207 10.421583 8.926525 10.127828 9.890419 10.860580 10.786924 1.795852 1.784588 0.000000 7.911656 2.681487 7.917638 2.617542 7.397337 5.562316 6.196345 5.036010 6.481524 3.639847 6.754446 3.734853 8.719330 2.162721 9.827999 9.409256 3.515047 1.101611 6.321315 5.190799 5.947430 3.725130 6.042527 7.183454 4.183655 4.588856 10.549286 9.513992 10.435228 8.759596 10.038973 10.135683 3.844727 4.332933 3.813569 0.000000 9.005444 3.419531 9.258090 2.733087 8.029598 5.757315 6.986690 5.685086 7.600860 4.448258 7.971342 4.137460 9.958284 2.167933 10.942562 10.766883 2.823021 1.103547 7.019668 5.936355 7.200023 4.905734 7.372568 8.233252 4.756610 4.657893 11.740894 10.520546 11.474344 10.182665 11.469225 11.417613 2.668743 3.846502 3.127479 1.796128 0.000000 8.494329 2.704497 8.353909 3.392181 7.495826 5.395375 6.551018 5.135120 7.018304 4.099650 7.054449 4.433542 9.245898 2.165975 10.152852 10.154745 2.845805 1.102942 6.866022 5.052421 6.740897 4.497056 6.334590 7.227450 5.210165 5.003413 10.850970 9.657348 10.814595 9.658225 10.737936 10.918607 3.263089 3.817925 2.624349 1.796177 1.793929 0.000000 2.204438 5.701623 3.824990 6.593341 0.994619 3.614316 1.994629 3.250044 2.514776 4.540382 3.195525 5.202480 3.200681 6.729807 3.141947 4.486540 6.892995 8.072728 2.412948 3.531575 3.501395 4.669394 4.174846 2.886004 5.361129 4.951137 4.214705 2.681743 3.140027 4.866660 5.319853 4.600733 7.747060 6.040467 7.291861 8.160752 8.880177 8.374745 0.000000 4.639093 3.970890 5.720641 4.807867 2.101695 0.994505 2.457588 1.988352 3.894079 3.288581 4.424646 3.740509 5.730724 4.620076 5.901668 7.061528 4.262092 6.078729 2.840202 2.431928 4.569986 4.102405 4.846472 3.963655 4.454988 3.143359 6.875161 5.175323 6.120303 7.153065 7.876093 7.379992 5.069956 3.277382 4.599378 6.528631 6.735018 6.307234 3.038182 0.000000 C12H22O6 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 0 240.12479999999988 AuxInfo=1/0/N:15,16,17,18,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s2s8;s3s9;s4s10;s1s3;s2s4;s13;s13;s14;s14;s7;s8;s9;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0124478 0.1762202 0.1668454 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= 11628 NPrTT= 58414 LenC2= 10169 LenP2D= 32403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.00D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -920.279636582447 -920.366733437460 -0.087096855013 -920.621860487473 -0.255127050013 -920.642874543224 -0.021014055750 -920.649268523899 -0.006393980675 -920.649410289424 -0.000141765525 -920.649425666352 -0.000015376928 -920.649427701525 -0.000002035173 -920.649643260461 -0.000215558936 -920.649643764211 -0.000000503750 -920.649643733734 0.000000030477 -920.649643856574 -0.000000122840 -920.649643859547 -0.000000002973 -920.649643859743 -0.000000000196 -920.649643859790 -0.000000000046 -920.649643860 15 9.163608628455e+02 -5.129464119330e+03 1.805269888589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400470. IVT= 172670 IEndB= 172670 NGot= 4160749568 MDV= 3843044299 LenX= 3843044299 LenY= 3842993682 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239498. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.47D+02 2.00D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.21D+01 5.38D-01. 120 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 5.28D-02 2.23D-02. 120 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.91D-05 2.90D-04. 65 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 7.83D-10 2.20D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.14D-13 4.33D-08. 1 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.34D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 549 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.999 1.843 131.024 7.591 -0.712 122.787 257.606 1.644 215.349 7.830 3.839 214.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2070.900S 2017-06-23T22:30:40.000+02:00 -18.78734 -18.78216 -18.78043 -18.76216 -18.76106 -18.75924 -10.01799 -9.99458 -9.97635 -9.97439 -9.96482 -9.96170 -9.96164 -9.94332 -9.90157 -9.89712 -9.87929 -9.87159 -0.99701 -0.97494 -0.95730 -0.92663 -0.90682 -0.88721 -0.75407 -0.73115 -0.69884 -0.66011 -0.64415 -0.63260 -0.61916 -0.60360 -0.56678 -0.52884 -0.52586 -0.51033 -0.48192 -0.47976 -0.46777 -0.44198 -0.43456 -0.42491 -0.42129 -0.41057 -0.40408 -0.39690 -0.38896 -0.38258 -0.38140 -0.36412 -0.36022 -0.35407 -0.35027 -0.34732 -0.33366 -0.33258 -0.33117 -0.32608 -0.31655 -0.31079 -0.30874 -0.29559 -0.29079 -0.28162 -0.26945 -0.24855 -0.23668 -0.22709 -0.22309 -0.20735 -0.20276 0.00772 0.03374 0.03823 0.05001 0.06191 0.07150 0.07825 0.08153 0.09348 0.09623 0.11052 0.11156 0.11322 0.11542 0.11911 0.12367 0.13033 0.13289 0.13722 0.13903 0.14083 0.15578 0.15991 0.16559 0.17025 0.17332 0.17950 0.18771 0.18872 0.19017 0.19486 0.19829 0.20261 0.20750 0.20942 0.21471 0.21673 0.23054 0.24127 0.24367 0.26276 0.26709 0.26809 0.27249 0.27641 0.29254 0.29773 0.31144 0.31243 0.31913 0.33054 0.33494 0.34106 0.34744 0.36275 0.36689 0.36866 0.37563 0.37959 0.38824 0.40371 0.40641 0.41202 0.42193 0.42580 0.43370 0.44361 0.45748 0.47767 0.48182 0.49295 0.50460 0.51488 0.56882 0.58541 0.59549 0.60950 0.64246 0.65506 0.69783 0.71033 0.75484 0.77066 0.79012 0.81831 0.82924 0.83763 0.85588 0.87078 0.87438 0.88831 0.89973 0.91200 0.92082 0.93182 0.95010 0.95487 0.96429 0.97099 0.98319 1.00001 1.02473 1.03946 1.04635 1.05517 1.06998 1.07864 1.08339 1.09097 1.09951 1.10591 1.10862 1.11810 1.12643 1.13268 1.14177 1.14977 1.17661 1.18283 1.21883 1.22741 1.24756 1.25082 1.27195 1.32965 1.34174 1.35323 1.37197 1.45694 1.68831 1.70951 1.72345 1.76130 1.80330 1.82734 22.39336 22.43915 22.47779 22.52301 22.56770 22.58742 22.61286 22.62553 22.62889 22.63590 22.64928 22.65822 41.50522 41.51416 41.53189 41.54848 41.55954 41.58677 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 O O O O O O 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 -0.328833 -0.292659 -0.268686 -0.270348 -0.493337 -0.482214 -0.136346 -0.069399 -0.113189 -0.098013 -0.363138 -0.371989 0.366515 0.346972 -0.697544 -0.688440 -0.693761 -0.703165 0.241256 0.238220 0.231056 0.217315 0.247846 0.222027 0.216889 0.245467 0.229614 0.230984 0.223563 0.238226 0.226375 0.216693 0.213128 0.275593 0.216789 0.238168 0.218082 0.218332 0.376825 0.375124 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O C C C C C C C C C C C C -0.328833 -0.292659 -0.268686 -0.270348 -0.116512 -0.107090 0.104909 0.168821 0.117867 0.119302 0.106736 0.090368 0.366515 0.346972 -0.013383 -0.007146 0.011750 -0.028583 0.00000 1.28816613e+00 1.38791905e-01 1.98668352e-01 1.93998724e+02 1.84348270e+00 1.31023671e+02 7.59149234e+00 -7.12436483e-01 1.22786748e+02 -8.2471 0.0003 0.0004 0.0008 9.4530 18.0626 22.0835 32.7473 38.5391 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5129 32.2547 38.3980 62.3901 92.7029 101.4699 134.4377 148.0501 166.1941 170.8083 177.1996 197.3856 221.3135 229.3501 250.2990 273.9341 294.7636 308.8110 321.5571 335.8815 344.6438 364.0071 400.9762 410.3801 463.5659 469.8902 482.8543 496.2880 504.6744 587.6601 603.7919 611.8182 628.1527 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