Gaussian 09 GINC-KIMIK2124 CBGUSER 000078772 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.21479999999985 0 1 AuxInfo=1/0/N:15,16,17,11,12,13,8,14,9,10,7,6,5,2,3,4,1/E:(1,2,3)(4,5,6)(14,15,16)/rA:45SiOOONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s5;s2;s3;s4;s6s10;s11;s12;s13;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16704.inp" -scrdir="/scratch/" chk=000078772.chk nprocshared=8 mem=31GB #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 000078772 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 28 16 16 16 14 14 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 1 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 2 3 4 7 11 12 13 9 10 24 14 44 45 8 18 19 9 20 21 22 23 14 25 26 15 27 28 16 29 30 17 31 32 33 34 35 36 37 38 39 40 41 42 43 1.6781 1.6771 1.6776 1.8787 1.4207 1.4203 1.4202 1.4583 1.4559 1.0197 1.4589 1.0195 1.0194 1.5335 1.0964 1.0965 1.5289 1.0981 1.0982 1.0968 1.0968 1.5258 1.0973 1.0976 1.5138 1.097 1.097 1.5138 1.0969 1.0967 1.5139 1.0967 1.0969 1.0957 1.0959 1.0936 1.095 1.0951 1.0936 1.095 1.095 1.0937 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 2 2 2 3 3 4 1 1 1 9 9 10 14 14 44 1 1 1 8 8 18 7 7 7 9 9 20 5 5 5 8 8 22 5 5 5 14 14 25 2 2 2 15 15 27 3 3 3 16 16 29 4 4 4 17 17 31 6 6 6 10 10 33 11 11 11 35 35 36 12 12 12 38 38 39 13 13 13 41 41 42 1 1 1 1 1 1 2 3 4 5 5 5 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 7 4 7 7 11 12 13 10 24 24 44 45 45 8 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 10 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 109.3096 108.6681 109.3051 108.9367 110.5891 110.0 119.3701 119.5813 119.5041 110.897 109.675 109.8625 109.6444 109.6319 105.9211 115.3904 108.4118 107.9835 109.2147 109.1741 106.28 111.1186 109.7617 109.8981 109.7338 109.4486 106.7814 110.3355 109.9189 110.2588 109.0783 109.302 107.8998 110.1615 109.8459 110.0583 109.457 109.4806 107.7982 109.0109 110.4078 110.4184 109.0786 109.0832 108.8147 109.0052 110.4282 110.4299 109.1707 108.9114 108.8666 109.0084 110.4549 110.4722 108.8612 109.1427 108.8705 110.171 109.0108 108.8032 110.6302 110.7218 107.4325 110.9625 110.6238 110.6175 108.8083 108.8091 106.9049 110.9607 110.6206 110.6321 108.8013 108.8078 106.9033 110.9662 110.6266 110.6098 108.8177 108.8008 106.905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 4 7 2 3 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 10 10 10 24 24 24 9 9 9 24 24 24 44 44 44 45 45 45 1 1 1 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 5 5 5 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 12 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 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 11 11 11 12 12 12 13 13 13 8 18 19 8 18 19 8 18 19 15 27 28 16 29 30 17 31 32 8 22 23 8 22 23 14 25 26 14 25 26 10 33 34 10 33 34 9 20 21 9 20 21 9 20 21 5 22 23 5 22 23 5 22 23 6 33 34 6 33 34 6 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 -58.8355 59.9378 179.9955 -60.3938 -179.0 59.9927 59.6254 178.633 -59.9997 179.9961 -57.1875 57.5642 59.6069 -177.5767 -62.825 -60.7672 62.0492 176.8009 -180.0 60.1943 -60.1821 -179.9948 60.0773 -60.3845 179.9945 60.4287 -60.0831 -179.5476 -59.2118 59.6183 58.9354 179.2711 -61.8988 -178.4487 60.903 -57.6344 -57.0418 -177.6901 63.7725 -58.0035 -179.5761 63.5492 57.8819 -63.6908 179.4346 -178.0377 60.4033 -56.7458 59.5736 -61.9854 -179.1344 -56.2434 -177.8025 65.0485 179.6377 58.7984 -58.9581 -58.787 -179.6263 62.6172 58.0827 -62.7565 179.4869 179.2482 -60.1473 58.8438 -59.8702 60.7344 179.7254 58.0882 178.6927 -62.3162 -179.9938 -59.1246 59.1403 -59.3688 61.5003 179.7652 59.3655 -179.7653 -61.5004 179.9559 -59.1871 59.083 -59.342 61.5151 179.7852 59.4084 -179.7346 -61.4645 -179.9495 -59.0641 59.1978 -59.3998 61.4855 179.7475 59.3096 -179.805 -61.5431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 63986 LenC2= 11166 LenP2D= 33423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.89D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00127 0.00200 0.00265 0.00362 0.00393 0.00442 0.00529 0.00564 0.00595 0.00601 0.00780 0.00972 0.01328 0.01730 0.02211 0.02452 0.02549 0.03567 0.03662 0.03981 0.04335 0.04488 0.04814 0.04940 0.05387 0.05470 0.05542 0.05588 0.05617 0.05647 0.05726 0.05745 0.05753 0.05772 0.05821 0.05823 0.05849 0.05921 0.05959 0.06856 0.07749 0.08281 0.08507 0.09186 0.09219 0.09792 0.11171 0.11254 0.11382 0.11921 0.12119 0.12302 0.12481 0.12726 0.12850 0.13090 0.13507 0.13656 0.13681 0.13910 0.15824 0.15897 0.15941 0.15994 0.15998 0.16003 0.16007 0.16029 0.16059 0.16210 0.16245 0.17031 0.19665 0.20812 0.21179 0.21559 0.21765 0.21965 0.22032 0.22039 0.22244 0.22658 0.23397 0.24472 0.24987 0.29224 0.29644 0.29686 0.30903 0.31061 0.31799 0.33354 0.33893 0.33917 0.33968 0.33991 0.34013 0.34015 0.34027 0.34041 0.34062 0.34071 0.34077 0.34097 0.34109 0.34164 0.34207 0.34235 0.34238 0.34241 0.34244 0.34284 0.34350 0.34399 0.34414 0.34717 0.35702 0.36806 0.37306 0.38223 0.38332 0.39057 0.41844 0.42417 0.43173 0.44427 0.44465 0.45015 RFO step: Lambda=-1.31685632D-08. 1 2 3 0.00121348 0.00000199 0.00000000 0.00000090 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 3.26391 3.25229 3.25731 3.57782 2.78152 2.77423 2.77443 2.79245 2.79094 1.94746 2.78489 1.93584 1.93531 2.92847 2.09486 2.09436 2.91409 2.09743 2.09161 2.09574 2.11964 2.93313 2.09603 2.12107 2.88929 2.09528 2.09742 2.88968 2.09763 2.10088 2.89021 2.09984 2.09849 2.08804 2.09589 2.09062 2.08570 2.08592 2.09074 2.08522 2.08500 2.09079 2.08528 2.08515 1.96329 1.93260 1.84102 1.76550 1.97972 1.98544 2.18784 2.19203 2.18213 2.01254 1.94198 1.94517 1.99949 1.99731 1.95446 1.98567 1.88358 1.89156 1.92480 1.92425 1.84837 1.95725 1.91431 1.93458 1.90986 1.89277 1.85191 1.93965 1.88328 1.97157 1.90779 1.90239 1.85650 1.93867 1.88817 1.97698 1.90070 1.89741 1.85901 1.88504 1.90687 1.91870 1.93632 1.93704 1.87993 1.88147 1.91474 1.92620 1.93057 1.92823 1.88297 1.88061 1.91504 1.92481 1.92802 1.93445 1.88123 2.00950 1.90160 1.88840 1.89531 1.90580 1.85736 1.92924 1.92453 1.92853 1.89566 1.89665 1.88828 1.93018 1.92218 1.92574 1.89782 1.89937 1.88772 1.93087 1.92299 1.92491 1.89791 1.89962 1.88666 -0.90710 1.05411 -3.07376 -1.30284 2.91787 0.78496 0.85762 2.94221 -1.21204 -3.14087 -0.99899 0.99527 0.98604 3.12791 -1.16101 -1.01945 1.12242 3.11669 -2.99913 1.17615 -0.88335 -2.94979 1.23001 -0.84249 -2.96629 1.21694 -0.85277 -3.11389 -1.02248 1.02468 0.93211 3.02352 -1.21250 3.08836 1.00314 -1.05351 -0.95923 -3.04445 1.18208 -1.09773 3.05190 1.03938 1.19354 -0.94002 -2.95253 3.10977 0.98400 -1.05520 0.99068 -1.13508 3.10890 -1.04435 3.11306 1.07386 3.12652 1.04974 -0.97272 -1.02836 -3.10513 1.15559 0.98445 -1.09232 -3.11478 3.13364 -1.01261 1.00589 -1.07182 1.06511 3.08360 0.94702 3.08396 -1.18074 -3.12472 -1.02838 1.05830 -1.03531 1.06103 -3.13547 1.05411 -3.13274 -1.04605 -3.12648 -1.02837 1.05436 -1.03306 1.06504 -3.13542 1.05069 -3.13439 -1.05166 -3.12367 -1.02448 1.05693 -1.03191 1.06729 -3.13449 1.05203 -3.13196 -1.05055 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00047 0.00043 0.00038 0.00041 0.00050 0.00044 0.00048 -0.00037 -0.00035 -0.00038 0.00030 0.00035 0.00035 0.00041 0.00039 0.00037 -0.00005 -0.00006 -0.00008 -0.00008 -0.00009 -0.00011 0.00003 -0.00001 0.00002 0.00006 0.00002 0.00005 0.00022 0.00021 0.00023 0.00014 0.00013 0.00014 -0.00025 -0.00025 -0.00023 -0.00017 -0.00017 -0.00015 -0.00018 -0.00018 -0.00016 -0.00007 -0.00005 -0.00004 -0.00008 -0.00006 -0.00004 -0.00006 -0.00004 -0.00002 -0.00010 -0.00011 -0.00010 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00004 -0.00002 -0.00004 -0.00005 -0.00002 -0.00005 -0.00006 -0.00004 -0.00006 0.00013 0.00014 0.00012 0.00006 0.00007 0.00005 0.00006 0.00006 0.00005 0.00003 0.00001 0.00000 0.00005 0.00004 0.00003 0.00004 0.00003 0.00001 -0.00015 0.00004 -0.00003 0.00001 -0.00007 -0.00003 0.00006 -0.00004 -0.00006 -0.00002 0.00003 0.00002 0.00001 -0.00007 0.00002 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00014 0.00013 0.00008 0.00012 -0.00003 -0.00016 0.00048 0.00008 0.00012 0.00014 0.00005 0.00006 -0.00006 -0.00005 -0.00005 0.00001 -0.00009 0.00005 0.00004 0.00004 -0.00005 0.00007 0.00004 0.00001 -0.00005 -0.00007 0.00000 -0.00004 -0.00002 0.00005 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00005 0.00002 -0.00004 -0.00002 0.00000 0.00005 -0.00004 0.00004 -0.00003 -0.00002 0.00004 -0.00006 0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00008 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00007 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00007 -0.00002 0.00000 0.00001 0.00005 0.00019 0.00012 -0.00215 -0.00231 -0.00217 -0.00184 -0.00187 -0.00192 0.00119 0.00118 0.00109 0.00132 0.00131 0.00123 0.00130 0.00129 0.00121 -0.00241 -0.00248 -0.00247 0.00132 0.00136 0.00138 0.00159 0.00161 0.00164 0.00045 0.00045 0.00045 0.00020 0.00020 0.00020 -0.00024 -0.00025 -0.00027 0.00001 -0.00001 -0.00003 0.00070 0.00070 0.00071 0.00052 0.00052 0.00052 -0.00090 -0.00091 -0.00093 -0.00081 -0.00082 -0.00085 -0.00079 -0.00080 -0.00083 -0.00016 -0.00013 -0.00014 -0.00010 -0.00007 -0.00008 -0.00017 -0.00014 -0.00015 -0.00021 -0.00024 -0.00023 -0.00020 -0.00022 -0.00022 -0.00023 -0.00025 -0.00025 -0.00060 -0.00056 -0.00054 -0.00052 -0.00048 -0.00045 -0.00053 -0.00049 -0.00047 0.00033 0.00030 0.00030 0.00026 0.00023 0.00024 0.00023 0.00020 0.00020 0.00049 0.00043 0.00044 0.00041 0.00034 0.00036 0.00045 0.00039 0.00040 3.26376 3.25233 3.25727 3.57783 2.78145 2.77420 2.77449 2.79242 2.79088 1.94744 2.78492 1.93586 1.93532 2.92840 2.09488 2.09438 2.91413 2.09743 2.09162 2.09574 2.11965 2.93315 2.09603 2.12109 2.88927 2.09529 2.09743 2.88969 2.09763 2.10089 2.89019 2.09983 2.09849 2.08803 2.09590 2.09063 2.08570 2.08592 2.09074 2.08522 2.08500 2.09080 2.08528 2.08515 1.96315 1.93272 1.84110 1.76562 1.97969 1.98527 2.18832 2.19211 2.18226 2.01268 1.94203 1.94523 1.99943 1.99725 1.95441 1.98567 1.88349 1.89161 1.92484 1.92429 1.84832 1.95731 1.91435 1.93460 1.90981 1.89270 1.85191 1.93960 1.88327 1.97162 1.90782 1.90238 1.85649 1.93864 1.88819 1.97703 1.90071 1.89737 1.85900 1.88504 1.90691 1.91866 1.93636 1.93701 1.87991 1.88151 1.91468 1.92625 1.93054 1.92823 1.88295 1.88061 1.91496 1.92483 1.92804 1.93448 1.88124 2.00952 1.90157 1.88842 1.89532 1.90578 1.85737 1.92922 1.92460 1.92848 1.89567 1.89664 1.88828 1.93018 1.92216 1.92577 1.89781 1.89937 1.88771 1.93087 1.92293 1.92498 1.89789 1.89962 1.88667 -0.90705 1.05430 -3.07364 -1.30499 2.91556 0.78279 0.85579 2.94034 -1.21396 -3.13968 -0.99782 0.99636 0.98736 3.12922 -1.15978 -1.01815 1.12372 3.11790 -3.00154 1.17367 -0.88581 -2.94847 1.23137 -0.84111 -2.96470 1.21854 -0.85113 -3.11344 -1.02203 1.02514 0.93231 3.02372 -1.21230 3.08812 1.00289 -1.05378 -0.95922 -3.04445 1.18206 -1.09703 3.05260 1.04009 1.19406 -0.93950 -2.95201 3.10887 0.98310 -1.05613 0.98987 -1.13590 3.10805 -1.04515 3.11226 1.07304 3.12636 1.04961 -0.97285 -1.02846 -3.10521 1.15552 0.98428 -1.09246 -3.11493 3.13343 -1.01284 1.00565 -1.07203 1.06489 3.08338 0.94679 3.08370 -1.18099 -3.12532 -1.02894 1.05777 -1.03582 1.06055 -3.13593 1.05358 -3.13323 -1.04652 -3.12615 -1.02808 1.05466 -1.03280 1.06527 -3.13518 1.05092 -3.13419 -1.05146 -3.12318 -1.02405 1.05738 -1.03150 1.06763 -3.13413 1.05248 -3.13158 -1.05015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.007165 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.385607e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 2 3 4 7 11 12 13 9 10 24 14 44 45 8 18 19 9 20 21 22 23 14 25 26 15 27 28 16 29 30 17 31 32 33 34 35 36 37 38 39 40 41 42 43 1.7272 1.721 1.7237 1.8933 1.4719 1.4681 1.4682 1.4777 1.4769 1.0305 1.4737 1.0244 1.0241 1.5497 1.1086 1.1083 1.5421 1.1099 1.1068 1.109 1.1217 1.5521 1.1092 1.1224 1.5289 1.1088 1.1099 1.5292 1.11 1.1117 1.5294 1.1112 1.1105 1.1049 1.1091 1.1063 1.1037 1.1038 1.1064 1.1034 1.1033 1.1064 1.1035 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 2 2 2 3 3 4 1 1 1 9 9 10 14 14 44 1 1 1 8 8 18 7 7 7 9 9 20 5 5 5 8 8 22 5 5 5 14 14 25 2 2 2 15 15 27 3 3 3 16 16 29 4 4 4 17 17 31 6 6 6 10 10 33 11 11 11 35 35 36 12 12 12 38 38 39 13 13 13 41 41 42 1 1 1 1 1 1 2 3 4 5 5 5 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 7 4 7 7 11 12 13 10 24 24 44 45 45 8 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 10 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 112.4882 110.7296 105.4828 101.1559 113.4298 113.7571 125.3537 125.5939 125.027 115.3102 111.267 111.4502 114.5621 114.4372 111.9825 113.7703 107.9211 108.3785 110.283 110.2514 105.904 112.1421 109.6821 110.8435 109.4268 108.4479 106.1068 111.1337 107.9041 112.9627 109.3081 108.9989 106.3695 111.0776 108.1844 113.2728 108.9018 108.7137 106.5137 108.0048 109.2554 109.9331 110.9431 110.9841 107.712 107.8005 109.7064 110.3629 110.6134 110.4796 107.8862 107.7511 109.7239 110.2834 110.4676 110.8356 107.7865 115.1359 108.9537 108.1976 108.5933 109.1943 106.419 110.5374 110.2676 110.4966 108.6135 108.6699 108.1903 110.5911 110.1329 110.3367 108.7369 108.8257 108.1581 110.6307 110.1794 110.2892 108.7424 108.8403 108.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 4 7 2 3 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 10 10 10 24 24 24 9 9 9 24 24 24 44 44 44 45 45 45 1 1 1 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 5 5 5 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 12 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 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61.0264 176.6775 54.2602 176.6976 -67.6512 -179.0333 -58.9221 60.6362 -59.3187 60.7925 -179.6492 60.3963 -179.4926 -59.9343 -179.1339 -58.9215 60.4101 -59.1901 61.0223 -179.6461 60.2002 -179.5875 -60.2559 -178.9732 -58.6983 60.5579 -59.124 61.151 -179.5929 60.2767 -179.4483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.21479999999985 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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 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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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 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74952 1.22058 0.89644 1.08321 0.83956 0.05958 1.97740 1.97424 1.97166 0.00882 0.01072 0.01321 0.46985 0.41814 0.37148 0.15258 0.06399 0.13434 1.13217 0.85968 0.91397 0.94910 1.00115 1.28601 1.20189 0.22711 0.52441 0.48337 1.13216 0.85972 0.91399 0.94529 1.29346 1.00202 1.19661 0.52434 0.22923 0.46860 1.13215 0.85972 0.91367 0.94537 1.29372 1.00160 1.19716 0.52563 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5.557708 6.832027 6.337632 4.730373 12.662555 12.722962 0.000000 4.371385 2.671014 5.114900 5.379691 9.042403 12.638225 5.209476 6.722753 7.649696 10.098477 2.173698 5.468089 5.646817 11.485783 1.103706 6.740785 6.834478 5.173426 4.968073 7.148104 7.028357 7.519567 7.595290 9.335970 9.983222 10.222114 2.534353 3.101936 4.754407 5.866843 6.121343 4.852300 11.548238 11.720568 1.794869 0.000000 4.304621 2.688500 5.424188 4.784459 9.042159 12.676756 5.236947 6.709056 7.674809 10.129305 2.176691 6.189625 4.607307 11.504038 1.103820 7.459267 5.681024 4.939638 5.341043 6.883286 7.205998 7.778994 7.443395 9.167861 10.190138 10.119458 3.102732 2.533562 5.734733 6.597284 5.088565 3.619850 11.687468 11.590070 1.795597 1.788079 0.000000 4.973379 5.779728 3.394753 5.994835 7.040835 10.128849 5.547243 5.567968 6.602298 8.214329 6.154220 2.179991 7.449590 8.850458 7.382257 1.106371 8.191127 6.631025 5.281953 6.101596 4.641979 6.382581 7.531120 7.360327 8.041507 9.078564 5.406849 6.578458 2.526167 2.531500 7.882259 7.800650 8.213983 9.155366 7.884326 7.252875 8.167035 0.000000 4.365752 5.122062 2.662896 5.037179 7.549734 10.951546 5.507117 5.698294 7.014693 8.886925 5.196850 2.171972 6.466123 9.571930 6.555313 1.103449 7.003387 6.508519 5.510626 5.977617 4.929704 7.026110 7.816442 7.671600 8.895931 9.646886 4.420375 5.384576 2.529560 3.097804 7.102199 6.785121 9.044792 9.700236 6.922663 6.671203 7.347521 1.796098 0.000000 4.269052 5.500889 2.678086 4.875469 6.117386 9.340337 4.924041 4.648126 5.842345 7.427637 5.999510 2.174478 6.335139 7.959510 7.413737 1.103334 6.893189 5.996400 5.014930 4.907791 3.699198 5.917720 6.767959 6.215275 7.490636 8.269060 5.463846 6.174320 3.099199 2.526474 6.742341 6.889516 7.371580 8.072101 7.981221 7.503307 8.040411 1.797002 1.787113 0.000000 4.972150 5.421272 6.003891 3.394792 7.928007 11.273874 5.854220 6.190632 7.270105 9.140554 5.642895 7.457032 2.180762 9.996350 6.428786 8.191296 1.106400 5.544881 6.867136 5.381106 6.773327 8.125418 7.003814 7.359162 9.822452 9.046278 6.421059 4.809091 7.910207 7.793696 2.524993 2.537594 10.300971 9.500349 6.897470 7.315997 5.959773 9.271265 8.091004 7.988592 0.000000 4.364024 5.338816 5.040707 2.661172 6.860089 10.219975 5.241307 5.225578 6.414430 8.167843 5.740106 6.461577 2.172836 8.864942 6.859628 6.987481 1.103483 5.226123 6.300242 4.311347 5.608610 7.316479 6.388051 6.221538 8.885741 8.250868 6.297916 4.995569 7.113647 6.768703 2.529781 3.100498 9.038457 8.336828 7.409317 7.647785 6.625205 8.072320 6.948413 6.608241 1.796211 0.000000 4.276900 4.766624 4.898993 2.677990 8.061328 11.636536 5.639009 6.044960 7.378519 9.420569 4.718901 6.360779 2.174180 10.258175 5.758398 6.913714 1.103414 5.639030 6.565972 5.352548 6.372118 8.127778 7.359258 7.572258 10.008255 9.530224 5.271675 3.768555 6.785611 6.904073 3.098786 2.530372 10.377485 9.842116 6.103964 6.687480 5.585198 8.011051 6.643819 6.775474 1.797254 1.786521 0.000000 9.505482 10.720990 9.993904 9.808618 4.206465 1.024403 7.852159 6.638036 5.300258 2.863065 12.160256 10.024099 10.104802 2.115718 12.968217 10.615397 10.872865 7.852338 8.023797 6.734086 6.881166 5.501610 5.330645 4.373850 3.235240 2.662392 12.510651 12.429109 10.781066 9.063844 9.230655 10.827825 3.000016 2.455055 14.042250 12.839026 12.774034 10.853924 11.593564 10.026162 11.260250 10.328278 11.776593 0.000000 9.506107 10.715444 9.772917 10.043409 4.233941 1.024122 7.850341 6.644166 5.318999 2.900889 12.143469 9.557524 10.557031 2.114085 12.978471 10.052001 11.421177 8.036578 7.829516 6.960029 6.665758 5.233457 5.620599 4.684759 2.765428 3.214177 12.358879 12.518132 10.275616 8.530591 9.789973 11.256240 2.429576 2.990581 14.042829 12.747239 12.915409 10.125563 11.092539 9.506633 11.941814 10.896239 12.232470 1.698129 0.000000 0.5021801 0.1377608 0.1264880 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= 221 221 221 222 223 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 63986 LenC2= 11042 LenP2D= 32796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.69D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 222 222 222 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1058.96166404930 -1059.10182475076 -0.140160701456 -1059.48293262508 -0.381107874323 -1059.49270573594 -0.009773110862 -1059.50198738755 -0.009281651607 -1059.50226921534 -0.000281827792 -1059.50228396169 -0.000014746344 -1059.50245172264 -0.000167760949 -1059.50245206996 -0.000000347322 -1059.50245211135 -0.000000041395 -1059.50245219894 -0.000000087591 -1059.50245220562 -0.000000006675 -1059.50245220610 -0.000000000484 -1059.50245220610 0.000000000003 -1059.50245220611 -0.000000000006 -1059.50245221 15 1.055942616551e+03 -5.366451537526e+03 1.811133977361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676264. IVT= 186184 IEndB= 186184 NGot= 4160749568 MDV= 3782562125 LenX= 3782562125 LenY= 3782506928 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.35704195e-01 -3.46123978e-01 1.23885218e+00 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 14 8 8 8 7 7 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 1 -0.030574799 -0.001422497 0.008984601 -0.009637662 0.000243111 0.022556204 0.004561034 -0.010171035 -0.025261842 0.004046046 0.009378002 -0.026086391 0.003334641 0.012387163 0.000213484 -0.014603561 -0.001237645 0.002881312 0.005121633 -0.000489614 0.003090347 0.005190280 0.002705008 0.001747480 0.010968299 0.001351275 -0.011738290 0.001204257 0.000641468 -0.015985502 0.026215947 0.000413734 0.002664002 0.000480277 0.022656652 0.000404626 0.001532596 -0.022109668 0.000089861 0.000146855 0.002945003 0.002834565 0.000255513 -0.000116018 0.006540408 0.000840371 0.000970621 -0.006432613 0.000906666 -0.001026071 -0.006425665 0.000685886 -0.005455775 0.006180821 -0.000237583 0.005470503 0.005899344 -0.000463751 -0.005321494 -0.005288728 -0.002416258 0.003526006 -0.003993443 -0.002108427 0.005568605 0.003580887 0.003144915 -0.009753586 0.013071940 0.000441674 -0.005962063 -0.008861511 0.000540154 0.005967476 0.003215109 -0.005988110 -0.009984972 0.012626723 0.001406338 0.005397709 -0.007614073 0.001513128 -0.005215280 -0.007746132 0.004725166 0.000889638 0.008692862 -0.007746801 0.001233760 0.007095284 -0.007745254 -0.001379742 0.007385385 0.004618614 -0.000651391 0.008649920 0.002270537 0.003698953 -0.003477813 0.000804341 -0.005595980 -0.004887956 0.007507331 0.000119719 -0.001912018 -0.000621073 0.005792033 0.002667887 -0.000428604 -0.005807062 0.002526883 -0.000470844 0.007186158 0.002975803 0.005961908 -0.000381696 -0.001687297 -0.005200352 -0.000396827 -0.003230781 -0.000203715 -0.007221531 0.002996894 -0.005192910 0.000242795 -0.003348204 0.005820582 0.000543160 -0.001716752 -0.005175650 -0.011050511 0.003723535 -0.005429635 0.011421907 0.002398846 0.030574799 0.007900270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1059.52596864489 -1059.52598043678 -0.000011791885 -1059.52598009878 0.000000338001 -1059.52598055385 -0.000000455077 -1059.52598055825 -0.000000004400 -1059.52598055992 -0.000000001671 -1059.52598055998 -0.000000000051 -1059.52598055994 0.000000000033 -1059.52598056 8 1.054540756620e+03 -5.295566547166e+03 1.776932577870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676264. IVT= 186184 IEndB= 186184 NGot= 4160749568 MDV= 3782562125 LenX= 3782562125 LenY= 3782506928 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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-0.10521 -0.03820 -0.02408 -0.08466 -0.11433 -0.07298 -0.32512 -0.18216 0.01250 0.06992 0.03052 0.02040 0.01446 -0.12084 0.04522 -0.21315 0.05907 -0.12446 -0.02299 0.08398 0.05839 -0.05673 0.10493 0.15762 -0.03819 -0.12001 -0.07634 0.31230 0.16991 -0.30308 0.31741 -0.05307 -0.49518 0.21066 0.33912 -1.27122 0.45483 -0.00014 -0.17666 -0.36281 0.69087 0.10760 0.16337 0.23371 -0.09821 0.16580 -0.20043 0.12277 0.06103 0.13760 -0.00964 0.08209 -0.14021 0.74790 -0.37626 1.58358 -0.14556 -0.40295 -0.50414 -0.09218 0.08107 0.16941 -0.18630 0.07192 -0.06427 0.02563 0.07995 -0.03531 0.01437 0.05804 0.01891 0.08796 0.09263 -0.13714 -0.13822 0.09476 -0.00423 -0.04947 -0.04243 0.03275 0.02360 0.14428 -0.02537 0.01444 0.00716 -0.06131 0.19724 -0.33179 -0.15069 0.09445 0.01581 -0.02039 0.00023 -0.00642 0.00215 -0.00472 0.00362 0.00075 0.00208 -0.00878 -0.00305 -0.01628 0.01131 -0.00426 -0.00248 0.02636 0.00569 -0.06357 0.00069 -0.00108 0.00144 0.00120 -0.00092 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74953 1.22058 0.89648 1.08385 0.83520 0.10375 1.97583 1.97228 1.97124 0.00973 0.01182 0.01299 0.44965 0.39440 0.37535 0.16706 0.09917 0.12874 1.13227 0.85964 0.91916 0.95192 0.97772 1.27684 1.19024 0.25591 0.53682 0.50009 1.13226 0.85965 0.91959 0.94994 1.27294 0.97992 1.19677 0.52496 0.25250 0.49500 1.13226 0.85965 0.91994 0.94962 1.28363 0.97768 1.18713 0.53370 0.25038 0.48946 1.15935 0.83102 0.83249 0.76185 0.89605 1.16412 0.98551 0.07715 0.35750 0.21722 1.15929 0.83125 0.83383 0.73432 1.02461 0.94648 1.11003 0.35200 0.14472 0.41610 1.17419 0.81432 0.69708 0.80340 0.89282 0.91338 0.90388 0.20361 0.30165 0.21865 1.17429 0.81422 0.72118 0.62658 0.83995 0.93061 0.88343 0.04464 0.17558 0.12817 1.17436 0.81422 0.73125 0.61980 0.81983 0.93411 0.86475 0.02661 0.24386 0.12209 1.17439 0.81423 0.73543 0.60262 0.80894 0.92788 0.87901 0.03786 0.22551 0.13484 1.17444 0.81430 0.74660 0.59034 0.68494 0.96055 0.92271 0.02107 0.17993 0.10110 1.17445 0.81431 0.74588 0.59435 0.94478 0.70083 0.92143 0.16894 0.03095 0.12120 1.17445 0.81430 0.74576 0.59164 0.95089 0.70121 0.91506 0.17412 0.02661 0.12048 1.17435 0.81428 0.73027 0.61893 0.78862 0.95391 0.87725 0.07618 0.25575 0.12071 1.17425 0.81435 0.72771 0.67247 0.90488 0.92791 0.87819 0.18128 0.23718 0.14384 1.17425 0.81435 0.72825 0.67216 0.93336 0.90213 0.87576 0.24286 0.17488 0.13808 1.17425 0.81434 0.72829 0.67190 0.92911 0.90054 0.88100 0.23919 0.17258 0.14558 0.50487 0.24450 0.50503 0.24444 0.51219 0.28457 0.51167 0.26038 0.51574 0.28077 0.51240 0.31481 0.50644 0.25412 0.51574 0.28508 0.51208 0.31936 0.51609 0.27699 0.51618 0.28295 0.51662 0.28106 0.51674 0.29046 0.51667 0.28996 0.51617 0.28125 0.51369 0.25711 0.51534 0.28903 0.50813 0.29183 0.50904 0.26470 0.50940 0.26898 0.50814 0.29543 0.50868 0.26235 0.50868 0.26128 0.50824 0.29575 0.50876 0.26221 0.50886 0.26348 0.50333 0.23282 0.50310 0.23022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Si O O O N N 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 H 1.542347 -0.600608 -0.583522 -0.583461 -0.282255 -0.552625 -0.923003 -0.338645 -0.350880 -0.340710 -0.195970 -0.217100 -0.214509 -0.410255 -0.662060 -0.656051 -0.656781 0.250634 0.250537 0.203234 0.227942 0.203483 0.172798 0.239442 0.199180 0.168558 0.206922 0.200870 0.202321 0.192797 0.193367 0.202580 0.229199 0.195624 0.200047 0.226261 0.221619 0.196432 0.228961 0.230042 0.196006 0.229033 0.227664 0.263851 0.266682 0.00000 1.99439527e-01 -3.08772761e-01 1.13018685e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5069 -0.7848 2.8726 3.0208 -116.8595 -101.6299 -119.8776 2.8834 -8.3474 1.5379 -4.0705 11.1591 -7.0886 2.8834 -8.3474 1.5379 128.4234 3.0308 -15.2018 -4.6459 -19.1705 92.2347 -32.2761 2.6506 -7.6840 -6.7287 -9754.6909 -1902.9323 -1113.3035 252.5104 -647.0973 157.7170 24.8734 25.6902 32.9201 -1680.2751 -1638.1826 -508.4953 56.0847 -10.0612 58.5346 0 -1059.5259806 4.251E-9 7.827E-6 -3.0263218,8.2965085,-5.2701867,2.1437663,-6.2060694,1.1433758 C01 [X(C11H28N2O3Si1)] 0.1994395 -0.3087728 1.1301868 @ 0.000001604 -0.000022854 -0.000009903 0.000011580 0.000028059 -0.000010487 0.000012972 0.000018878 0.000013519 -0.000024004 0.000004242 0.000022668 -0.000004112 -0.000009717 0.000014809 -0.000011320 -0.000000645 -0.000013478 -0.000012549 -0.000004417 -0.000018192 0.000017719 -0.000003996 0.000004184 -0.000011844 0.000001894 -0.000011341 0.000014585 0.000003479 -0.000017195 -0.000012763 -0.000017428 0.000015013 0.000003984 -0.000020194 -0.000009437 0.000004287 0.000004958 -0.000008591 0.000008905 -0.000000933 -0.000005113 -0.000002081 0.000008630 0.000007688 -0.000002147 -0.000000628 -0.000005257 0.000007801 -0.000000469 0.000005034 0.000006156 0.000001859 0.000008903 -0.000004345 0.000003609 0.000000916 -0.000001824 -0.000001002 -0.000001502 -0.000001236 0.000001257 -0.000000912 -0.000001716 0.000001944 -0.000001703 0.000000197 -0.000000137 0.000001865 0.000000463 0.000005307 -0.000003629 -0.000001766 0.000003252 -0.000002808 -0.000003919 -0.000001048 0.000001654 0.000000109 0.000002897 -0.000001292 0.000003373 -0.000000732 0.000003051 0.000001879 0.000000757 -0.000001454 -0.000003922 0.000002665 0.000001193 -0.000001351 -0.000002891 0.000004868 0.000001434 0.000000660 0.000007990 -0.000000720 0.000000449 -0.000003244 0.000000308 -0.000001754 -0.000005986 0.000000458 0.000000647 0.000003602 -0.000000487 0.000003513 0.000002907 -0.000004011 0.000002062 0.000004542 0.000001954 -0.000000495 -0.000002746 0.000002846 -0.000003978 -0.000002274 0.000000942 -0.000001420 -0.000003739 -0.000000837 -0.000003485 0.000007172 0.000000479 -0.000001009 0.000005524 0.000002930 -0.000004029 0.000005695 0.000001094 -0.000003013 0.000002341 -0.000001100 0.000005261 -0.000004856 236.21479999999985 AuxInfo=1/0/N:15,16,17,11,12,13,8,14,9,10,7,6,5,2,3,4,1/E:(1,2,3)(4,5,6)(14,15,16)/rA:45SiOOONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s5;s2;s3;s4;s6s10;s11;s12;s13;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000078772 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C11H28N2O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.21479999999985 0 1 AuxInfo=1/0/N:15,16,17,11,12,13,8,14,9,10,7,6,5,2,3,4,1/E:(1,2,3)(4,5,6)(14,15,16)/rA:45SiOOONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s5;s2;s3;s4;s6s10;s11;s12;s13;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2433.inp" -scrdir="/scratch/" chk=000078772-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078772 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 28 16 16 16 14 14 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 1 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000042 0.136139 0.025799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.461583e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.5672184406 234 532 234 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.21479999999985 AuxInfo=1/0/N:15,16,17,11,12,13,8,14,9,10,7,6,5,2,3,4,1/E:(1,2,3)(4,5,6)(14,15,16)/rA:45SiOOONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s5;s2;s3;s4;s6s10;s11;s12;s13;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.727187 0.000000 1.721037 2.866898 0.000000 1.723691 2.839341 2.661016 0.000000 5.379388 6.730717 5.790469 5.809723 0.000000 9.206031 10.485688 9.530791 9.579358 3.833563 0.000000 1.893301 2.883340 3.022884 3.030699 3.871231 7.602491 0.000000 2.889866 4.286917 3.505282 3.532038 2.490935 6.316476 1.549681 0.000000 4.285446 5.446760 4.960351 4.957688 1.477702 5.045015 2.565323 1.542071 0.000000 6.718727 7.942494 7.186672 7.203367 1.476902 2.554245 5.059933 3.846225 2.496175 0.000000 2.844600 1.471917 3.478073 3.506792 8.121246 11.907191 4.319013 5.644930 6.883028 9.374334 0.000000 2.838713 3.665465 1.468058 4.084636 5.927074 9.459720 3.547755 3.928676 5.150876 7.210127 4.266553 0.000000 2.834012 3.407571 4.084401 1.468164 6.392388 10.019469 3.750755 4.315207 5.514790 7.675332 3.966788 5.482703 0.000000 7.861757 9.224522 8.134266 8.190567 2.497841 1.473700 6.355888 4.980641 3.854619 1.552146 10.616370 8.126668 8.701101 0.000000 4.101272 2.428055 4.911718 4.788137 9.091604 12.785160 5.221858 6.687646 7.745259 10.231626 1.528945 5.532767 4.928866 11.574392 0.000000 4.087307 5.021403 2.421990 4.958891 6.630550 9.951356 4.880844 4.931656 6.139471 7.918047 5.394470 1.529151 6.421104 8.599825 6.732533 0.000000 4.087985 4.729385 4.969083 2.421541 7.305673 10.793301 5.129290 5.433999 6.649894 8.606715 4.991129 6.429126 1.529431 9.453669 5.984072 7.105341 0.000000 2.470856 3.041148 3.931432 3.276690 4.174456 7.745764 1.108555 2.195780 2.796315 5.206143 4.483719 4.581970 3.547806 6.588910 5.153030 5.945959 5.002379 0.000000 2.477109 3.046584 3.293042 3.942013 4.180957 7.725533 1.108289 2.195177 2.819865 5.210233 4.457604 3.379704 4.723371 6.565081 5.210649 4.803042 6.137495 1.769332 0.000000 3.050761 4.571359 3.743400 3.100805 2.734783 6.478624 2.189067 1.109913 2.179090 4.135794 5.835714 4.474859 3.729650 5.096949 6.947113 5.332636 4.654053 2.565538 3.109423 0.000000 3.103339 4.610791 3.128601 3.848398 2.698478 6.403134 2.201638 1.106834 2.164090 4.088040 5.858097 3.283520 4.900671 5.018659 7.023676 4.071810 5.900733 3.117668 2.557572 1.771616 0.000000 4.592342 5.561975 5.142828 5.578339 2.102650 5.175066 2.806133 2.176889 1.109018 2.725820 7.000040 5.045966 6.236071 4.134946 7.770074 6.082080 7.471779 3.133070 2.605516 3.093487 2.507802 0.000000 4.547736 5.504108 5.545824 5.091698 2.176009 5.289742 2.770826 2.182274 1.121666 2.811154 6.960039 5.899364 5.355962 4.259210 7.668853 7.009321 6.533709 2.535746 3.117169 2.550840 3.090260 1.785839 0.000000 5.431421 6.888061 5.871305 5.548281 1.030550 4.083307 4.133060 2.672115 2.085750 2.087213 8.227260 6.213463 6.033965 2.690722 9.264771 6.834380 6.774864 4.375850 4.673768 2.477376 2.939613 2.975843 2.556027 0.000000 6.907535 8.007403 7.308031 7.633776 2.105692 2.824857 5.173126 4.134050 2.721626 1.109169 9.446492 7.132072 8.196177 2.180556 10.233723 7.874640 9.245818 5.377721 5.083987 4.675863 4.277841 2.479312 3.119774 2.980272 0.000000 7.031560 8.138177 7.732779 7.428446 2.179686 2.774145 5.305894 4.255662 2.828199 1.122425 9.590342 7.885783 7.693989 2.187899 10.338846 8.717657 8.636352 5.214315 5.516062 4.443165 4.741504 3.153761 2.680870 2.551639 1.788250 0.000000 3.161415 2.114792 3.222563 3.990105 8.394741 12.172682 4.704607 5.932654 7.218155 9.674723 1.108777 3.754244 4.732974 10.860369 2.186086 4.727119 5.658336 5.090304 4.706013 6.208133 5.943475 7.246786 7.450195 8.548593 9.684020 10.005897 0.000000 3.054252 2.124231 3.684562 3.127316 8.380002 12.198204 4.720587 5.902691 7.230201 9.692346 1.109906 4.736996 3.412265 10.865283 2.187459 5.700151 4.181956 4.837471 5.085368 5.886389 6.139345 7.501913 7.280225 8.349949 9.883176 9.886028 1.791670 0.000000 3.187742 3.462842 2.118095 4.599654 6.729057 10.240404 3.970045 4.665192 5.803887 7.943694 3.862567 1.110020 5.899893 8.958437 4.955934 2.183028 6.927238 4.897133 3.594642 5.292213 4.159118 5.568550 6.458540 7.093197 7.767780 8.566689 3.193652 4.520959 0.000000 3.043575 3.997481 2.127669 4.410058 5.057054 8.485222 3.099281 3.286354 4.301746 6.257416 4.887499 1.111737 5.744503 7.198871 6.045732 2.182623 6.803973 4.182022 2.767480 4.029332 2.568496 4.072209 5.128293 5.471220 6.099119 6.967506 4.529674 5.433786 1.796142 0.000000 3.175896 3.856825 4.587388 2.119292 5.732332 9.222933 3.491068 3.902287 4.877361 6.915806 4.691369 5.883077 1.111188 7.965895 5.527128 6.901237 2.182302 3.065692 4.524447 3.247461 4.676832 5.678726 4.559851 5.346458 7.488763 6.820984 5.502409 4.309228 6.357750 5.940539 0.000000 3.036827 2.995314 4.412165 2.125802 7.122512 10.770667 4.052562 4.937824 6.084688 8.356071 3.344853 5.753096 1.110474 9.490316 4.064349 6.807863 2.186438 3.718962 4.874913 4.534317 5.558958 6.684436 5.841077 6.869484 8.787464 8.323213 4.268439 2.775043 5.968145 6.077003 1.794926 0.000000 7.847455 9.272520 7.884753 8.248564 2.720149 2.109616 6.459134 5.037201 4.099657 2.173413 10.619022 7.738916 8.926888 1.104942 11.654857 8.050500 9.659615 6.867712 6.602338 5.227846 4.830376 4.265580 4.747457 2.986435 2.501575 3.094866 10.751931 10.887575 8.600924 6.809127 8.302481 9.739479 0.000000 7.896875 9.338253 8.206447 7.988837 2.728210 2.103039 6.522433 5.081088 4.139823 2.184311 10.694859 8.369498 8.407286 1.109099 11.706024 8.795959 9.007604 6.709357 6.906293 4.952785 5.176343 4.672481 4.458822 2.482328 3.094108 2.562180 10.985527 10.831581 9.267469 7.533994 7.652646 9.269643 1.773074 0.000000 4.983637 3.399908 5.594966 5.514869 10.121302 13.844718 6.256515 7.686202 8.800725 11.293072 2.179083 6.197686 5.627956 12.611629 1.106309 7.251540 6.491203 6.226091 6.255497 7.902628 7.963230 8.833157 8.749282 10.266218 11.302051 11.419500 2.530320 2.538409 5.557707 6.832026 6.337632 4.730373 12.662555 12.722961 0.000000 4.371385 2.671013 5.114899 5.379691 9.042402 12.638225 5.209476 6.722753 7.649696 10.098477 2.173698 5.468089 5.646817 11.485783 1.103706 6.740785 6.834478 5.173426 4.968073 7.148103 7.028357 7.519567 7.595290 9.335971 9.983222 10.222114 2.534353 3.101937 4.754406 5.866843 6.121344 4.852300 11.548237 11.720568 1.794869 0.000000 4.304620 2.688499 5.424188 4.784459 9.042158 12.676755 5.236947 6.709056 7.674809 10.129304 2.176691 6.189625 4.607307 11.504038 1.103821 7.459267 5.681024 4.939638 5.341042 6.883286 7.205998 7.778994 7.443396 9.167861 10.190138 10.119458 3.102733 2.533562 5.734732 6.597284 5.088565 3.619850 11.687467 11.590070 1.795597 1.788079 0.000000 4.973379 5.779727 3.394752 5.994834 7.040835 10.128848 5.547242 5.567967 6.602298 8.214329 6.154220 2.179991 7.449590 8.850458 7.382256 1.106371 8.191126 6.631024 5.281952 6.101596 4.641979 6.382581 7.531119 7.360327 8.041507 9.078565 5.406848 6.578457 2.526167 2.531500 7.882259 7.800649 8.213982 9.155366 7.884325 7.252874 8.167035 0.000000 4.365752 5.122062 2.662896 5.037178 7.549734 10.951546 5.507117 5.698294 7.014693 8.886925 5.196850 2.171972 6.466123 9.571930 6.555312 1.103449 7.003387 6.508519 5.510625 5.977617 4.929704 7.026110 7.816442 7.671600 8.895931 9.646887 4.420374 5.384575 2.529560 3.097804 7.102198 6.785120 9.044791 9.700236 6.922662 6.671203 7.347520 1.796098 0.000000 4.269052 5.500890 2.678087 4.875469 6.117387 9.340337 4.924041 4.648126 5.842345 7.427637 5.999512 2.174478 6.335140 7.959510 7.413738 1.103334 6.893189 5.996400 5.014931 4.907791 3.699199 5.917720 6.767959 6.215275 7.490636 8.269061 5.463846 6.174320 3.099200 2.526474 6.742342 6.889516 7.371579 8.072101 7.981222 7.503307 8.040412 1.797002 1.787113 0.000000 4.972150 5.421273 6.003891 3.394792 7.928007 11.273874 5.854220 6.190633 7.270106 9.140555 5.642895 7.457032 2.180762 9.996350 6.428786 8.191296 1.106401 5.544882 6.867137 5.381107 6.773327 8.125418 7.003814 7.359163 9.822453 9.046279 6.421060 4.809091 7.910208 7.793696 2.524994 2.537594 10.300971 9.500349 6.897470 7.315997 5.959773 9.271265 8.091004 7.988593 0.000000 4.364023 5.338816 5.040708 2.661172 6.860089 10.219974 5.241308 5.225578 6.414430 8.167843 5.740106 6.461577 2.172836 8.864942 6.859628 6.987481 1.103483 5.226123 6.300242 4.311346 5.608610 7.316478 6.388051 6.221538 8.885741 8.250868 6.297917 4.995569 7.113647 6.768703 2.529781 3.100498 9.038457 8.336828 7.409317 7.647785 6.625205 8.072319 6.948413 6.608241 1.796211 0.000000 4.276899 4.766625 4.898994 2.677990 8.061328 11.636535 5.639009 6.044960 7.378519 9.420569 4.718901 6.360779 2.174180 10.258175 5.758398 6.913714 1.103413 5.639030 6.565971 5.352547 6.372117 8.127778 7.359258 7.572258 10.008256 9.530224 5.271676 3.768555 6.785611 6.904072 3.098786 2.530371 10.377485 9.842116 6.103964 6.687481 5.585197 8.011051 6.643819 6.775475 1.797254 1.786521 0.000000 9.505482 10.720990 9.993904 9.808618 4.206465 1.024403 7.852159 6.638036 5.300258 2.863065 12.160256 10.024099 10.104802 2.115718 12.968217 10.615396 10.872865 7.852337 8.023797 6.734086 6.881166 5.501610 5.330644 4.373850 3.235239 2.662392 12.510651 12.429108 10.781067 9.063844 9.230655 10.827824 3.000016 2.455055 14.042249 12.839025 12.774033 10.853923 11.593563 10.026162 11.260250 10.328278 11.776592 0.000000 9.506107 10.715445 9.772918 10.043409 4.233941 1.024122 7.850342 6.644166 5.319000 2.900889 12.143470 9.557524 10.557032 2.114085 12.978471 10.052001 11.421177 8.036578 7.829516 6.960029 6.665758 5.233457 5.620599 4.684759 2.765428 3.214177 12.358880 12.518132 10.275617 8.530591 9.789973 11.256240 2.429576 2.990582 14.042829 12.747239 12.915409 10.125563 11.092539 9.506633 11.941814 10.896239 12.232471 1.698129 0.000000 C11H28N2O3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.21479999999985 AuxInfo=1/0/N:15,16,17,11,12,13,8,14,9,10,7,6,5,2,3,4,1/E:(1,2,3)(4,5,6)(14,15,16)/rA:45SiOOONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s5;s2;s3;s4;s6s10;s11;s12;s13;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5021801 0.1377608 0.1264880 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= 13203 NPrTT= 63986 LenC2= 11042 LenP2D= 32796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.69D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 222 222 222 223 223 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1059.01078380182 -1059.12592356714 -0.115139765322 -1059.49771438556 -0.371790818414 -1059.51285316360 -0.015138778042 -1059.52511914210 -0.012265978503 -1059.52573019622 -0.000611054114 -1059.52575515482 -0.000024958602 -1059.52576147705 -0.000006322228 -1059.52590240873 -0.000140931680 -1059.52590276008 -0.000000351352 -1059.52590276353 -0.000000003454 -1059.52590284473 -0.000000081201 -1059.52590285077 -0.000000006037 -1059.52590285101 -0.000000000239 -1059.52590285103 -0.000000000025 -1059.52590285104 -0.000000000009 -1059.52590285 16 1.054541072732e+03 -5.295567196302e+03 1.776933002278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676192. IVT= 186112 IEndB= 186112 NGot= 939524096 MDV= 561336725 LenX= 561336725 LenY= 561281528 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384503155. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.46D+02 2.54D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.51D+01 5.96D-01. 135 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 2.62D-02 2.07D-02. 135 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 4.34D-06 2.02D-04. 55 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.87D-10 1.44D-06. 3 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.45D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 598 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.346 2.198 165.094 2.919 -0.617 146.709 252.474 1.791 247.924 -1.288 -1.829 235.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2956.700S 2017-06-12T13:22:22.000+02:00 -65.51527 -18.74746 -18.74502 -18.74437 -13.97520 -13.96834 -9.94628 -9.94589 -9.94350 -9.91644 -9.91446 -9.91154 -9.89744 -9.89063 -9.88240 -9.88063 -9.87955 -5.13048 -3.54242 -3.54172 -3.53918 -0.91520 -0.89275 -0.89101 -0.81964 -0.78952 -0.70545 -0.67865 -0.67037 -0.66770 -0.64160 -0.58866 -0.55656 -0.54801 -0.54208 -0.54146 -0.52772 -0.47743 -0.45042 -0.43488 -0.43227 -0.42496 -0.41632 -0.41185 -0.40875 -0.40523 -0.40102 -0.37989 -0.36867 -0.35705 -0.35346 -0.35156 -0.34612 -0.34233 -0.33547 -0.32979 -0.32615 -0.32108 -0.31758 -0.31424 -0.31104 -0.31048 -0.29907 -0.29032 -0.28698 -0.26965 -0.25627 -0.23104 -0.22497 -0.22076 -0.21530 -0.17234 -0.16339 0.01800 0.04708 0.05576 0.05968 0.06422 0.07251 0.08230 0.09749 0.10329 0.10519 0.10864 0.11655 0.12228 0.12652 0.13120 0.13508 0.14110 0.14248 0.14969 0.15500 0.15797 0.16201 0.16402 0.16764 0.17160 0.17629 0.17910 0.18199 0.18449 0.18571 0.18638 0.18877 0.19138 0.19391 0.19699 0.19945 0.20100 0.20331 0.20772 0.21448 0.22190 0.22479 0.23222 0.25214 0.25983 0.27083 0.27460 0.27677 0.28357 0.28780 0.29089 0.29274 0.29760 0.30236 0.30621 0.31361 0.31575 0.31815 0.32969 0.33191 0.33656 0.35236 0.36510 0.38148 0.38943 0.40360 0.40858 0.41513 0.42609 0.43343 0.45017 0.45932 0.46161 0.47847 0.48997 0.50058 0.50780 0.51289 0.53255 0.54517 0.56191 0.57532 0.59205 0.65418 0.70024 0.74364 0.77099 0.78169 0.79911 0.81629 0.82043 0.84558 0.84851 0.85564 0.86414 0.87996 0.89021 0.90623 0.90948 0.93342 0.94398 0.94766 0.95505 0.95870 0.97354 0.98322 0.99738 1.01245 1.01656 1.02367 1.03178 1.05804 1.06899 1.07673 1.07898 1.08188 1.08471 1.09173 1.09412 1.09937 1.10696 1.11474 1.12195 1.13514 1.14563 1.15367 1.18157 1.19457 1.20690 1.23412 1.26193 1.27259 1.28293 1.31143 1.35010 1.40601 1.56729 1.59766 1.64535 1.76401 4.96420 5.04268 5.07354 5.61649 22.48272 22.50419 22.50462 22.51665 22.56129 22.61545 22.62469 22.62990 22.63389 22.63503 22.67105 31.46267 31.51934 41.50435 41.51460 41.57441 142.97249 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Si O O O N N 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 H 1.543051 -0.600767 -0.583626 -0.583454 -0.282301 -0.552620 -0.923351 -0.338600 -0.350795 -0.340732 -0.195962 -0.217347 -0.214317 -0.410242 -0.662052 -0.656007 -0.656791 0.250630 0.250515 0.203223 0.227904 0.203460 0.172779 0.239446 0.199186 0.168568 0.206893 0.200886 0.202349 0.192817 0.193309 0.202556 0.229196 0.195627 0.200047 0.226249 0.221622 0.196427 0.228958 0.230036 0.196000 0.229026 0.227670 0.263853 0.266682 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 Si O O O N N C C C C C C C C C C C 1.543051 -0.600767 -0.583626 -0.583454 -0.042855 -0.022085 -0.422206 0.092527 0.025444 0.027021 0.211816 0.177819 0.181548 0.014581 -0.014134 -0.000586 -0.004095 0.00000 -2.04155676e-01 -3.67455077e-01 -1.11172021e+00 1.99345708e+02 2.19800071e+00 1.65094363e+02 2.91929768e+00 -6.17245381e-01 1.46709042e+02 -9.3537 -0.8330 -0.0006 0.0003 0.0006 4.9339 13.3200 21.4831 26.7987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0838 20.4221 26.5830 30.9611 37.0173 38.3964 45.1587 50.7263 59.5713 63.5502 70.2688 86.2857 96.6750 113.2576 122.9014 139.0564 160.8498 188.2423 206.0032 216.0214 241.2917 247.2983 251.4568 259.0453 262.2986 271.5600 292.9773 329.6492 363.8702 395.0655 420.6606 469.3989 489.0192 578.9168 597.0711 671.5256 678.3621 704.9131 744.4625 777.8061 781.9494 802.2862 804.6003 807.5713 822.6013 933.4775 942.0518 944.6366 958.7392 1000.5455 1003.9957 1016.3684 1054.7380 1056.0415 1063.8718 1074.9222 1079.4143 1101.4317 1101.9463 1102.5315 1103.8085 1115.3294 1134.4588 1136.2153 1137.2447 1146.2235 1195.8486 1225.9077 1252.3354 1258.9533 1262.3650 1266.0958 1272.0225 1284.1663 1293.1522 1319.9596 1330.2881 1355.1126 1361.0025 1363.4294 1364.9299 1385.4014 1390.9846 1391.4113 1391.9727 1432.1978 1454.4844 1455.7269 1455.8787 1457.6398 1463.6886 1472.6881 1475.6551 1476.9509 1478.3897 1483.8034 1489.5736 1490.3699 1493.8917 1495.5601 1643.0704 2829.1956 2841.1070 2938.3629 2939.9813 2956.4704 2972.1924 2977.2674 2984.5304 2988.4912 2990.1675 2990.6525 2991.4191 2992.1434 2992.9064 2994.4912 3010.6992 3028.0226 3051.7757 3058.6288 3085.7808 3087.7027 3088.3954 3099.8100 3103.8518 3104.6815 3421.6009 3462.1390 3588.8384 3.4248 3.7692 3.3608 3.0398 2.0838 3.0084 1.9403 2.5226 1.9393 1.9684 4.1220 3.3822 1.7071 4.3981 3.5375 2.8055 2.3364 5.0672 2.3062 3.2190 1.3267 1.2416 1.4397 1.0823 2.8962 3.7407 3.1814 3.1082 3.9089 3.4693 3.9812 5.2778 2.7775 1.6241 4.4287 1.3491 2.8170 4.9093 1.2903 1.1342 4.2059 1.0908 1.0900 1.0952 1.3549 2.6269 2.5455 2.5332 1.2292 2.5967 4.0679 1.6981 4.4122 3.5041 3.2167 3.0629 4.5410 2.4107 2.8277 2.1632 2.1968 1.1716 1.4738 1.4703 1.4779 4.3382 1.5032 1.4325 1.2612 1.1323 1.1287 1.1281 1.2143 1.0953 1.2059 1.2439 1.2701 1.3419 1.2522 1.2439 1.2527 1.4350 1.2613 1.2543 1.2574 1.0809 1.2047 1.0414 1.0419 1.0416 1.0764 1.0750 1.0515 1.0537 1.0460 1.0938 1.0780 1.0804 1.0858 1.0837 1.0901 1.0711 1.0712 1.0563 1.0562 1.0566 1.0653 1.0702 1.0649 1.0362 1.0377 1.0397 1.0788 1.1022 1.1029 1.0805 1.1066 1.0986 1.1012 1.1007 1.0985 1.0984 1.0984 1.1014 1.1013 1.1014 1.0738 1.0445 1.0979 0.0003 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