Gaussian 09 GINC-KIMIK2019 CBGUSER 000242805 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.5109999999999 0 1 AuxInfo=1/0/N:17,18,20,11,12,13,14,15,16,19,10,8,9,6,7,1,5,2,3,4/E:(1,2)(4,5,6,7)(8,9)(12,13)(14,15)(18,19)/CRV:1.3,2.3,8.3,9.3,10.3,16.1/rA:42S1SiSiSiSiOOOOOCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s4;s2s5;s3s5;s5;s2;s2;s3;s3;s4;s4;s15;s16;s1s10;s19;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1951.inp" -scrdir="/scratch/" chk=000242805.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242805 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 32 28 28 28 28 16 16 16 16 16 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 31.9720718 27.9769284 27.9769284 27.9769284 27.9769284 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 20 19 6 8 11 12 7 9 13 14 6 7 15 16 8 9 10 21 19 22 23 24 25 26 27 28 29 30 31 32 33 17 34 18 35 36 37 38 39 20 40 41 42 1.6265 1.6512 1.669 1.8446 1.8477 1.6516 1.668 1.8453 1.8478 1.6467 1.644 1.8415 1.8399 1.6204 1.6215 1.6388 1.4139 1.3171 1.1015 1.1019 1.1025 1.0994 1.1024 1.1023 1.1028 1.1015 1.1014 1.1026 1.1023 1.0992 1.3322 1.1031 1.3323 1.1033 1.0836 1.0845 1.0837 1.0846 1.4833 1.1025 1.1039 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 11 7 7 7 9 9 13 6 6 6 7 7 15 8 8 8 9 9 10 2 3 2 3 5 2 2 2 22 22 23 2 2 2 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 4 4 17 4 4 18 15 15 36 16 16 38 1 1 10 19 19 19 40 40 41 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 8 11 12 11 12 12 9 13 14 13 14 14 7 15 16 15 16 16 9 10 21 10 21 21 4 4 5 5 19 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 36 37 37 38 39 39 10 20 20 40 41 42 41 42 42 107.4106 109.7735 109.2427 108.8863 108.9825 112.4143 107.3765 109.6953 109.2291 108.933 109.0572 112.4182 109.1303 107.9499 108.309 111.05 111.3532 108.9483 111.4743 111.9866 108.2811 111.9493 108.2635 104.5164 161.7593 162.0562 159.973 159.8272 162.8059 110.5801 111.3495 110.066 108.0296 108.7156 108.0109 112.1477 109.7708 110.0228 107.9506 108.3459 108.5085 109.9345 111.4489 110.5677 107.9397 108.6632 108.1978 109.9073 109.8277 112.1955 108.4949 108.229 108.0921 126.6678 112.7877 120.5308 126.748 112.7075 120.5375 123.2834 124.1049 112.6117 123.2784 124.1133 112.6079 118.8594 126.3457 114.7948 112.2022 111.6535 111.7237 107.3162 107.3616 106.2553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 12 6 11 12 6 6 6 8 8 8 12 12 12 6 6 6 8 8 8 11 11 11 9 13 14 7 13 14 7 7 7 9 9 9 14 14 14 7 7 7 9 9 9 13 13 13 7 15 16 6 15 16 6 6 7 7 16 16 6 6 7 7 15 15 9 10 21 8 10 21 8 9 21 5 5 4 4 34 34 4 4 35 35 1 1 1 10 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 15 15 15 15 16 16 16 16 19 19 19 19 19 19 6 6 6 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 8 8 8 9 9 9 10 10 10 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 4 4 4 5 5 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 4 4 5 5 5 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 2 2 3 3 3 17 34 17 34 17 34 18 35 18 35 18 35 2 2 2 3 3 3 19 19 19 1 20 36 37 36 37 38 39 38 39 40 41 42 40 41 42 3.7529 -114.4907 121.822 8.3708 127.1869 -109.8667 -61.9188 58.1959 177.9456 -179.2444 -59.1296 60.6201 59.8923 -179.9929 -60.2432 -53.384 66.6091 -174.049 63.6955 -176.3114 -56.9695 -175.4965 -55.5034 63.8385 -3.2753 114.9617 -121.4066 -7.9159 -126.6453 110.3266 -178.6866 -59.0488 61.3357 -61.4197 58.2181 178.6026 59.5723 179.2101 -60.4054 175.1638 -65.5469 54.6947 58.0906 177.3798 -62.3785 -62.8301 56.4591 176.7008 -2.1996 -122.9968 119.1814 1.7305 120.6136 -117.7827 123.4977 -57.856 3.9074 -177.4464 -119.0924 59.5538 -118.2972 62.6713 1.7027 -177.3287 124.5208 -54.5107 -15.0081 111.2915 -133.9959 14.5313 -111.7888 133.5296 -60.9645 65.0763 -177.9638 -179.7484 0.2501 178.1895 -1.8699 -0.3614 179.5792 -178.6437 1.6138 0.3189 -179.4236 -1.2312 119.2943 -121.8651 178.7704 -60.704 58.1366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 252 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 42 42 42 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= 17020 NPrTT= 79882 LenC2= 14549 LenP2D= 41072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.03D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00122 0.00353 0.00729 0.00956 0.01302 0.01472 0.01499 0.01543 0.02031 0.02152 0.02588 0.02912 0.02987 0.03085 0.03254 0.03383 0.03493 0.03719 0.03730 0.03939 0.05599 0.05729 0.05948 0.06127 0.06265 0.06297 0.06305 0.06334 0.06338 0.06368 0.07013 0.07324 0.07439 0.07719 0.08211 0.08959 0.09015 0.09216 0.10420 0.10532 0.10731 0.11112 0.11406 0.13918 0.15199 0.15732 0.15953 0.15973 0.15990 0.15998 0.16000 0.16000 0.16001 0.16002 0.16005 0.16009 0.16031 0.16039 0.16054 0.16086 0.16176 0.16224 0.16290 0.16537 0.16657 0.16784 0.17247 0.17889 0.18897 0.19938 0.20521 0.21476 0.21980 0.22569 0.22759 0.22857 0.22930 0.23026 0.23173 0.23357 0.23704 0.24893 0.25361 0.29883 0.33312 0.33346 0.33376 0.33395 0.33404 0.33415 0.33423 0.33429 0.33438 0.33469 0.33501 0.33521 0.33524 0.33545 0.33588 0.33816 0.34153 0.35175 0.35455 0.35528 0.35555 0.36111 0.38928 0.39247 0.41132 0.41870 0.42888 0.43242 0.45193 0.46833 0.47517 0.47695 0.59004 0.60474 0.63000 RFO step: Lambda=-9.83489081D-08. 1 2 3 0.00179422 0.00000233 0.00000000 0.00000178 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 3.18071 3.21418 3.24304 3.57291 3.56975 3.21837 3.23651 3.57359 3.57073 3.21492 3.21056 3.56580 3.56365 3.16263 3.16370 3.30683 2.80224 2.60109 2.08745 2.08647 2.08725 2.08635 2.08733 2.08697 2.08728 2.08653 2.08786 2.08700 2.08743 2.08682 2.56922 2.08108 2.56877 2.08085 2.07535 2.07463 2.07532 2.07430 2.86686 2.07527 2.09288 2.09234 1.87742 1.90973 1.90428 1.88370 1.88311 2.00158 1.88380 1.90851 1.89839 1.88311 1.88590 2.00080 1.93552 1.87526 1.87973 1.89325 1.89243 1.98816 1.93887 1.91426 1.94964 1.91237 1.94561 1.79790 2.80372 2.75203 2.75982 2.80726 2.38503 1.93361 1.92928 1.93557 1.88445 1.89040 1.88892 1.93244 1.93537 1.93228 1.88546 1.88535 1.89128 1.93206 1.92995 1.93797 1.88743 1.88780 1.88698 1.93229 1.93559 1.93330 1.89073 1.88187 1.88833 2.16529 2.04665 2.07122 2.16157 2.04930 2.07231 2.13216 2.11792 2.03311 2.13258 2.11598 2.03462 2.09601 2.16733 2.01984 1.93090 1.92921 1.93145 1.90198 1.90475 1.86405 0.28937 -1.75265 2.32780 -0.25426 1.80467 -2.30648 -1.08676 1.00148 3.09659 -3.12481 -1.03657 1.05854 1.05924 -3.13571 -1.04060 -0.97148 1.12123 -3.06203 1.06332 -3.12715 -1.02723 -3.12040 -1.02769 1.07223 -0.26894 1.77529 -2.31100 0.17782 -1.88278 2.22796 -3.08193 -0.99055 1.10413 -1.03728 1.05411 -3.13440 1.06448 -3.12732 -1.03264 3.11538 -1.06842 1.02861 1.07465 -3.10915 -1.01212 -1.02557 1.07382 -3.11234 0.02931 -2.03706 2.09740 -0.03074 2.02470 -2.09112 2.28206 -0.86761 0.18859 -2.96109 -1.92058 1.21293 -2.22016 0.92781 -0.12461 3.02336 1.98501 -1.15020 -0.08750 2.02922 -2.27194 0.15834 -1.95950 2.34503 -1.04529 1.08732 -3.12334 3.13831 -0.00611 3.13644 -0.00262 0.00304 -3.13603 -3.13839 0.00519 -0.00325 3.14033 -0.02318 2.08521 -2.13654 3.12138 -1.05342 1.00802 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 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0.00000 0.00001 0.00002 0.00000 -0.00009 0.00006 -0.00002 0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00001 0.00001 0.00002 -0.00001 0.00008 -0.00013 0.00004 -0.00010 0.00009 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00005 -0.00001 -0.00003 -0.00004 -0.00005 -0.00001 0.00004 0.00000 0.00007 0.00046 0.00040 0.00051 -0.00008 0.00004 -0.00011 0.00003 0.00013 0.00011 -0.00005 0.00005 0.00003 0.00001 0.00011 0.00009 -0.00107 -0.00107 -0.00111 -0.00102 -0.00103 -0.00106 -0.00110 -0.00111 -0.00114 0.00002 0.00006 -0.00002 -0.00041 -0.00048 -0.00042 -0.00031 -0.00030 -0.00023 -0.00022 -0.00021 -0.00014 -0.00023 -0.00022 -0.00015 0.00043 0.00042 0.00037 0.00036 0.00035 0.00030 0.00039 0.00038 0.00034 -0.00043 -0.00044 -0.00049 0.00010 0.00004 0.00010 0.00037 0.00017 0.00028 0.00008 0.00034 0.00014 -0.00044 -0.00047 -0.00035 -0.00038 -0.00036 -0.00039 -0.00010 -0.00006 -0.00007 0.00048 0.00040 0.00046 0.00017 0.00019 0.00016 -0.00012 -0.00013 -0.00060 0.00042 -0.00040 0.00062 -0.00015 -0.00006 -0.00013 -0.00004 0.00028 0.00028 0.00032 0.00029 0.00028 0.00032 -0.00001 0.00000 -0.00010 0.00001 -0.00001 0.00010 0.00018 0.00002 0.00001 -0.00005 0.00012 -0.00010 0.00001 -0.00004 0.00013 -0.00019 -0.00002 -0.00010 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00009 -0.00001 -0.00003 0.00003 -0.00029 0.00026 -0.00025 0.00000 0.00020 0.00005 0.00037 0.00015 -0.00016 -0.00035 0.00020 -0.00017 0.00019 -0.00048 -0.00010 0.00017 -0.00041 0.00065 0.00019 -0.00044 -0.00004 0.00031 -0.00021 0.00019 0.00043 -0.00058 -0.00004 -0.00021 0.00038 0.00017 -0.00001 -0.00019 0.00005 0.00000 -0.00001 -0.00011 -0.00024 0.00035 0.00001 -0.00003 0.00003 -0.00028 0.00010 0.00012 -0.00002 0.00001 0.00007 0.00011 -0.00025 0.00012 0.00003 0.00003 -0.00004 0.00024 -0.00031 0.00007 0.00003 -0.00005 0.00003 -0.00006 0.00001 0.00005 -0.00003 -0.00009 0.00011 0.00009 0.00001 -0.00011 0.00000 -0.00012 -0.00011 0.00013 0.00005 0.00005 0.00078 0.00080 0.00073 0.00035 0.00050 0.00069 0.00013 0.00029 0.00014 0.00033 0.00049 0.00034 0.00005 0.00020 0.00005 -0.00258 -0.00280 -0.00269 -0.00294 -0.00316 -0.00306 -0.00277 -0.00299 -0.00288 0.00058 0.00045 0.00023 -0.00197 -0.00216 -0.00186 -0.00088 -0.00102 -0.00079 -0.00056 -0.00070 -0.00046 -0.00066 -0.00081 -0.00057 0.00128 0.00123 0.00110 0.00083 0.00078 0.00065 0.00124 0.00119 0.00106 -0.00097 -0.00099 -0.00142 0.00002 -0.00036 0.00029 0.00230 0.00274 0.00225 0.00269 0.00223 0.00267 -0.00065 -0.00102 -0.00072 -0.00108 -0.00037 -0.00074 -0.00064 -0.00042 -0.00047 0.00197 0.00219 0.00190 -0.00097 -0.00082 -0.00082 -0.00150 -0.00145 0.00011 0.00043 -0.00033 -0.00002 -0.00039 -0.00025 -0.00002 0.00012 0.00095 0.00104 0.00097 0.00090 0.00099 0.00092 3.18070 3.21418 3.24294 3.57292 3.56974 3.21847 3.23669 3.57362 3.57074 3.21487 3.21068 3.56570 3.56367 3.16259 3.16383 3.30665 2.80222 2.60099 2.08744 2.08646 2.08726 2.08637 2.08734 2.08694 2.08730 2.08651 2.08785 2.08699 2.08743 2.08682 2.56922 2.08109 2.56878 2.08087 2.07534 2.07463 2.07530 2.07430 2.86696 2.07526 2.09285 2.09237 1.87713 1.90999 1.90404 1.88370 1.88331 2.00163 1.88416 1.90866 1.89823 1.88276 1.88610 2.00063 1.93571 1.87478 1.87962 1.89342 1.89202 1.98881 1.93906 1.91382 1.94960 1.91268 1.94540 1.79809 2.80416 2.75146 2.75978 2.80705 2.38541 1.93378 1.92927 1.93538 1.88450 1.89041 1.88891 1.93233 1.93513 1.93263 1.88547 1.88532 1.89131 1.93178 1.93005 1.93809 1.88740 1.88781 1.88704 1.93240 1.93534 1.93342 1.89076 1.88190 1.88829 2.16553 2.04634 2.07129 2.16159 2.04924 2.07234 2.13210 2.11792 2.03316 2.13255 2.11590 2.03474 2.09611 2.16734 2.01973 1.93090 1.92910 1.93134 1.90212 1.90480 1.86410 0.29015 -1.75185 2.32853 -0.25392 1.80517 -2.30579 -1.08662 1.00177 3.09673 -3.12448 -1.03608 1.05888 1.05928 -3.13551 -1.04054 -0.97406 1.11843 -3.06473 1.06038 -3.13032 -1.03029 -3.12316 -1.03067 1.06935 -0.26836 1.77574 -2.31078 0.17585 -1.88494 2.22611 -3.08282 -0.99157 1.10335 -1.03784 1.05341 -3.13486 1.06382 -3.12812 -1.03321 3.11666 -1.06719 1.02971 1.07548 -3.10837 -1.01147 -1.02433 1.07501 -3.11128 0.02835 -2.03805 2.09597 -0.03073 2.02434 -2.09084 2.28436 -0.86488 0.19085 -2.95839 -1.91835 1.21560 -2.22082 0.92679 -0.12533 3.02227 1.98464 -1.15094 -0.08814 2.02880 -2.27241 0.16030 -1.95731 2.34693 -1.04625 1.08650 -3.12417 3.13681 -0.00756 3.13655 -0.00220 0.00270 -3.13604 -3.13878 0.00495 -0.00328 3.14045 -0.02222 2.08626 -2.13557 3.12228 -1.05242 1.00893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000013 0.008005 0.001794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.045261e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 20 19 6 8 11 12 7 9 13 14 6 7 15 16 8 9 10 21 19 22 23 24 25 26 27 28 29 30 31 32 33 17 34 18 35 36 37 38 39 20 40 41 42 1.6832 1.7009 1.7161 1.8907 1.889 1.7031 1.7127 1.8911 1.8895 1.7013 1.699 1.8869 1.8858 1.6736 1.6742 1.7499 1.4829 1.3764 1.1046 1.1041 1.1045 1.104 1.1046 1.1044 1.1045 1.1041 1.1048 1.1044 1.1046 1.1043 1.3596 1.1013 1.3593 1.1011 1.0982 1.0978 1.0982 1.0977 1.5171 1.0982 1.1075 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 11 7 7 7 9 9 13 6 6 6 7 7 15 8 8 8 9 9 10 2 3 2 3 5 2 2 2 22 22 23 2 2 2 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 4 4 17 4 4 18 15 15 36 16 16 38 1 1 10 19 19 19 40 40 41 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 8 11 12 11 12 12 9 13 14 13 14 14 7 15 16 15 16 16 9 10 21 10 21 21 4 4 5 5 19 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 36 37 37 38 39 39 10 20 20 40 41 42 41 42 42 107.5682 109.4195 109.1075 107.9281 107.8945 114.6819 107.9335 109.3496 108.7698 107.8944 108.0539 114.6374 110.8974 107.4447 107.7003 108.4753 108.4282 113.9129 111.0892 109.679 111.7061 109.5708 111.4755 103.012 160.6415 157.6799 158.126 160.8444 136.6521 110.7876 110.5396 110.9001 107.9712 108.3122 108.2273 110.7206 110.8887 110.7113 108.0288 108.0226 108.3624 110.6989 110.578 111.0376 108.1416 108.163 108.1157 110.7123 110.901 110.77 108.3308 107.8233 108.1933 124.0618 117.2644 118.6723 123.8486 117.416 118.7344 122.1637 121.3476 116.4886 122.1879 121.2368 116.5753 120.0928 124.179 115.728 110.6323 110.5358 110.6642 108.9757 109.134 106.8021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 12 6 11 12 6 6 6 8 8 8 12 12 12 6 6 6 8 8 8 11 11 11 9 13 14 7 13 14 7 7 7 9 9 9 14 14 14 7 7 7 9 9 9 13 13 13 7 15 16 6 15 16 6 6 7 7 16 16 6 6 7 7 15 15 9 10 21 8 10 21 8 9 21 5 5 4 4 34 34 4 4 35 35 1 1 1 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 15 15 15 15 16 16 16 16 19 19 19 19 19 6 6 6 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 8 8 8 9 9 9 10 10 10 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 4 4 4 5 5 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 4 4 5 5 5 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 2 2 3 3 3 17 34 17 34 17 34 18 35 18 35 18 35 2 2 2 3 3 3 19 19 19 1 20 36 37 36 37 38 39 38 39 40 41 42 40 41 16.5798 -100.4193 133.373 -14.5682 103.3999 -132.1515 -62.2665 57.3807 177.4218 -179.0384 -59.3912 60.6499 60.6898 -179.663 -59.6219 -55.6617 64.2418 -175.4415 60.9239 -179.1726 -58.8559 -178.7857 -58.8822 61.4345 -15.4089 101.7165 -132.4108 10.1882 -107.8754 127.653 -176.5818 -56.7541 63.2622 -59.4317 60.396 -179.5877 60.9903 -179.182 -59.1657 178.4981 -61.2161 58.9349 61.5731 -178.1411 -57.99 -58.7606 61.5252 -178.3237 1.6795 -116.7151 120.1719 -1.7615 116.0069 -119.8125 130.7527 -49.7106 10.8055 -169.6578 -110.0409 69.4958 -127.206 53.1595 -7.1399 173.2256 113.7329 -65.9017 -5.0136 116.2657 -130.1725 9.072 -112.2708 134.3602 -59.8905 62.2986 -178.9544 179.812 -0.3502 179.7046 -0.1504 0.1739 -179.681 -179.8164 0.2974 -0.1864 179.9274 -1.328 119.474 -122.4145 178.8417 -60.3564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.165202 4.869908 7.955100 8.150707 3.405228 1.104394 5.998178 6.680730 5.473159 6.569719 5.103493 4.956579 5.290839 8.746465 7.489788 8.537677 7.818022 8.947123 8.703988 3.279794 4.406179 3.717681 0.000000 7.105181 6.917136 2.505960 4.694051 5.456176 5.876097 3.175015 6.277023 3.872508 5.877145 7.996592 8.178595 3.430028 1.104619 5.019370 5.646184 4.380774 5.437273 5.926190 5.313530 6.382892 8.604796 7.532325 8.765983 7.831962 8.800261 8.919268 3.769531 4.419493 3.296786 1.790870 0.000000 5.356453 6.124767 2.503950 4.483272 4.411372 5.314695 3.154697 5.303210 3.137232 4.415882 7.496910 7.119965 4.121971 1.104295 4.539704 5.934481 3.864976 6.118987 4.247155 3.664842 5.500698 8.187414 7.238345 8.161045 6.624610 7.851391 7.782763 4.411448 4.953945 4.418858 1.784864 1.789237 0.000000 7.509195 4.547145 5.447123 2.584024 6.243870 3.155313 3.904130 5.421676 5.864931 6.603777 5.929059 4.658232 6.820036 6.006955 1.101260 3.564721 2.120838 4.734137 6.182591 4.739842 7.661484 5.870422 6.237565 6.849675 4.219396 4.561105 5.743564 7.778214 6.840094 6.971548 7.060052 6.114502 5.558699 0.000000 9.740667 4.604604 5.471643 2.584770 6.780965 3.186056 3.907265 5.807120 6.193211 7.934776 4.805624 5.606459 5.845469 6.750772 3.539079 1.101140 4.676589 2.121201 8.125878 7.010829 7.824201 4.423096 4.679214 5.900542 5.887045 5.326955 6.596811 6.932109 5.426344 5.789629 7.734400 6.703998 6.899755 3.606236 0.000000 7.121683 6.267273 5.471877 3.901378 6.826026 4.925186 4.323583 6.571283 6.130193 6.786923 7.846925 6.455186 7.061846 5.200985 2.155046 5.077035 1.098227 5.843472 6.069537 4.587217 8.291600 8.008069 8.008678 8.724474 5.746381 6.627281 7.442449 7.880518 7.456742 7.084559 6.211960 5.122407 4.518110 2.472855 5.477141 0.000000 6.716336 5.733375 3.748918 3.052355 5.703726 4.352305 2.799282 5.745580 4.675655 5.905740 7.187318 6.431877 5.296560 3.425712 2.146322 4.329193 1.097849 4.819700 5.465754 4.152708 7.089140 7.513965 7.120107 8.080262 5.881974 6.795112 7.379532 6.080366 5.808360 5.296650 4.484995 3.310421 2.929577 3.109918 5.063803 1.867323 0.000000 10.993412 6.261965 5.475358 3.898271 7.629420 4.911074 4.311942 7.065070 6.631132 8.976447 6.154553 7.658724 5.136365 6.670442 5.098361 2.155068 5.831823 1.098211 9.344260 8.359938 8.462876 5.943355 5.593197 7.210166 7.962031 7.553444 8.573508 6.180959 4.761660 4.682805 7.532508 6.357961 7.162737 5.537635 2.473987 6.716611 5.800087 0.000000 9.574029 5.680716 3.724507 3.044363 6.298027 4.309254 2.774780 6.072520 5.069674 7.576871 5.917234 7.225587 3.462381 4.840270 4.373736 2.144813 4.853124 1.097674 7.954832 7.054817 7.161810 6.036970 5.283456 6.940674 7.384830 7.381577 8.116583 4.530985 3.350336 2.989102 5.674041 4.541563 5.416997 5.134729 3.109181 5.850349 4.533627 1.868034 0.000000 2.872987 5.175231 5.228173 5.157268 4.401731 4.991300 5.044988 4.565146 4.609579 3.376372 7.033816 4.989084 7.085526 5.050275 4.473648 7.030815 4.184310 7.921200 2.163715 1.098186 5.705344 7.640440 7.385806 7.446871 4.046753 5.757839 5.458190 7.491522 7.435639 7.699652 5.558759 5.788263 4.099005 4.817403 7.548563 4.322824 4.266252 8.993144 7.732958 0.000000 3.544675 4.468842 3.438879 3.986281 3.233466 4.067476 3.455455 3.679170 2.964100 2.757995 6.186968 4.956935 5.300524 3.392875 3.803112 5.843397 3.558735 6.546946 2.169533 1.107503 4.620265 6.878450 6.296742 6.715089 4.288882 5.774294 5.537951 5.717158 5.706304 5.918058 3.968004 4.209585 2.592191 4.496190 6.546422 4.108246 3.300685 7.642536 6.213110 1.795421 0.000000 3.563770 3.385224 4.487903 4.003618 3.194420 3.414305 4.124257 2.896645 3.667577 2.741655 5.243501 3.356291 6.201967 4.977636 3.832167 5.845993 4.086428 6.820086 2.170942 1.107218 4.578816 5.863557 5.644362 5.663256 2.582136 4.209941 3.889084 6.707185 6.313611 6.913150 5.579910 5.777865 4.304813 4.145477 6.300277 4.565532 4.272589 7.867496 6.745692 1.796958 1.778041 0.000000 0.2647014 0.1719513 0.1490407 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= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 79882 LenC2= 14624 LenP2D= 41403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.36D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 263 264 265 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2324.18370234098 -2324.36714416034 -0.183441819354 -2324.91339890517 -0.546254744838 -2324.94315829358 -0.029759388411 -2324.98806015104 -0.044901857455 -2324.99956462160 -0.011504470557 -2325.00087207227 -0.001307450678 -2325.00089898054 -0.000026908262 -2325.00107570286 -0.000176722321 -2325.00107508589 0.000000616968 -2325.00107682955 -0.000001743658 -2325.00107708456 -0.000000255017 -2325.00107729779 -0.000000213228 -2325.00107730370 -0.000000005905 -2325.00107730436 -0.000000000663 -2325.00107730449 -0.000000000126 -2325.00107730455 -0.000000000064 -2325.00107730 17 2.317984531746e+03 -1.050592927273e+04 3.361623979071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04309407e+00 3.47724035e-01 6.91984080e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 14 14 14 8 8 8 8 8 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 0.048789290 -0.006294329 -0.006111539 -0.000074394 -0.013093040 -0.000582315 0.004361851 0.011843064 -0.000022500 -0.011499374 0.005685570 0.007430970 -0.002994900 0.000792221 -0.023900695 -0.004500726 -0.007563242 0.001955391 -0.003713169 0.007707735 0.002654442 -0.004143046 -0.014425633 0.005358281 0.000624575 0.014900467 0.005988099 -0.004303698 0.001308698 -0.003161937 -0.005142062 -0.005129761 -0.011744368 0.003837597 -0.009418559 0.007593829 -0.003041314 0.007135094 -0.011026067 0.006254190 0.007541673 0.007772001 -0.011928841 -0.018867072 -0.006917418 -0.003332340 -0.019701060 0.011782890 0.008187513 0.012968281 0.019149932 -0.010083639 0.015823753 -0.015754966 -0.006401645 -0.000084141 0.014337528 -0.001309565 -0.001742685 0.025444472 0.007301693 -0.000350570 -0.029616839 -0.001545687 -0.001663917 -0.000545667 -0.000592637 0.000442605 -0.001116535 -0.000700710 -0.001817303 -0.001642055 0.001191635 0.001287413 0.002299521 -0.000004187 -0.002076095 0.001706763 0.000941867 -0.002292983 0.001036752 -0.000326503 0.001929367 -0.001524660 -0.000695571 -0.000486286 -0.001465403 -0.000983271 0.002352108 -0.000394641 0.001427345 0.001700012 0.001320906 0.000516168 0.002092696 0.001757338 0.000971306 -0.001873308 0.002277390 0.000504376 0.001641877 0.005397945 -0.004050077 0.002558057 -0.003235387 -0.003551307 -0.003775591 0.010553159 0.004857880 0.006505171 -0.008129862 -0.011154829 -0.002099501 -0.002720199 0.010077444 0.005194956 0.000774342 0.000224282 0.000257115 -0.002971097 -0.001576146 0.003348635 -0.001748369 -0.002419374 -0.002261490 -0.002259432 0.048789290 0.008827204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2325.03674641101 -2325.03678083549 -0.000034424482 -2325.03678092261 -0.000000087117 -2325.03678105708 -0.000000134472 -2325.03678115040 -0.000000093317 -2325.03678116488 -0.000000014482 -2325.03678116525 -0.000000000371 -2325.03678116529 -0.000000000040 -2325.03678116529 0.000000000006 -2325.03678117 9 2.316029160904e+03 -1.048637273279e+04 3.352895903164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.00265 0.01024 -0.02479 0.03438 -0.18626 -0.00811 -0.00549 0.00971 0.00116 0.03050 -0.01106 0.02057 0.00163 -0.01206 0.00271 0.01417 -0.02553 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74105 1.22736 0.97747 1.00957 1.06896 0.88794 1.79363 1.79424 1.80809 0.21241 0.21295 0.20990 0.62886 0.62394 0.81747 0.39113 0.68809 0.87987 0.74952 1.22062 0.89602 1.08623 0.81980 0.15096 1.96953 1.97310 1.97611 0.01438 0.01202 0.01022 0.34184 0.39578 0.44279 0.08155 0.10116 0.10756 0.74952 1.22062 0.89605 1.08612 0.81930 0.15164 1.97042 1.97224 1.97607 0.01386 0.01251 0.01024 0.35434 0.38397 0.44256 0.08629 0.09728 0.10991 0.74950 1.22064 0.89578 1.08590 0.82298 0.12069 1.97520 1.96808 1.97625 0.01044 0.01534 0.00973 0.43696 0.31933 0.45535 0.09768 0.05367 0.11229 0.74948 1.22067 0.89534 1.08619 0.81565 0.25570 1.97161 1.97078 1.97728 0.01305 0.01441 0.00881 0.37004 0.34015 0.47496 0.10221 0.09345 0.18822 1.13205 0.86004 0.88645 0.97899 1.19404 1.11959 1.20019 0.56243 0.50552 0.55766 1.13205 0.86004 0.88515 0.98656 1.16010 1.15103 1.20340 0.53611 0.53001 0.56434 1.13206 0.86004 0.88764 0.97627 1.12804 1.15900 1.22864 0.49889 0.52368 0.58695 1.13205 0.86005 0.88652 0.97637 1.17381 1.11760 1.22652 0.54290 0.48608 0.58501 1.13222 0.85964 0.92620 0.89682 1.21550 1.20303 1.05265 0.44162 0.50170 0.25545 1.17414 0.81445 0.70565 0.82869 0.92067 0.91859 0.92969 0.24582 0.24195 0.26829 1.17413 0.81444 0.70545 0.83144 0.91708 0.93002 0.92303 0.23511 0.26313 0.25332 1.17414 0.81445 0.70542 0.82959 0.91878 0.92049 0.92949 0.24530 0.24529 0.26806 1.17413 0.81444 0.70513 0.83248 0.92092 0.92613 0.92285 0.24282 0.25516 0.25611 1.17445 0.81419 0.74225 0.64548 0.77332 0.88634 0.94618 0.22847 0.14659 0.16228 1.17445 0.81418 0.74273 0.64253 0.93940 0.89628 0.77061 0.19633 0.11297 0.22494 1.17452 0.81422 0.76157 0.58579 0.75549 0.89282 0.93341 0.23368 0.19099 0.14418 1.17452 0.81423 0.76179 0.58313 0.92949 0.90158 0.75050 0.17094 0.16505 0.22785 1.17475 0.81404 0.79451 0.50375 0.95888 0.69959 0.77047 0.05621 0.23548 0.09342 1.17421 0.81426 0.72959 0.69388 0.88067 0.92592 0.92482 0.10752 0.20428 0.23957 0.50096 0.57480 0.50136 0.25397 0.50170 0.24667 0.50115 0.25254 0.50195 0.24652 0.50141 0.25499 0.50083 0.24903 0.50112 0.24872 0.50152 0.24499 0.50149 0.25825 0.50084 0.24669 0.50126 0.25448 0.50200 0.24868 0.50938 0.27317 0.50957 0.27379 0.51241 0.26490 0.51243 0.25589 0.51253 0.26703 0.51234 0.25996 0.50680 0.22702 0.50419 0.25013 0.50430 0.24686 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 S Si Si Si Si O O O O O 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 0.027087 1.650808 1.647090 1.674174 1.451991 -0.996969 -1.008791 -0.981207 -0.986920 -0.484829 -1.047942 -1.047160 -1.051025 -1.050163 -0.519545 -0.514415 -0.486677 -0.479067 -0.101104 -0.694716 -0.075752 0.244663 0.251632 0.246307 0.251528 0.243598 0.250149 0.250152 0.253495 0.240256 0.252461 0.244265 0.249316 0.217447 0.216639 0.222697 0.231684 0.220443 0.227703 0.266180 0.245680 0.248838 0.00000 -2.55613738e+00 4.22135710e-01 -4.17201181e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4971 1.0730 -1.0604 6.6699 -187.7678 -142.1777 -150.0061 8.0534 -2.5168 -0.6321 -27.7840 17.8062 9.9778 8.0534 -2.5168 -0.6321 -357.6136 15.4609 69.7656 -56.9472 29.8934 -14.3369 -50.8286 4.4253 4.1585 11.3533 -6650.9470 -3365.0399 -2194.0563 441.6031 -262.8451 309.0202 -40.4431 -219.6402 -32.3110 -1555.9585 -1431.0162 -957.9580 -37.8518 -53.8885 120.9103 0 -2325.0367812 3.564E-9 2.513E-5 -20.6567003,13.238458,7.4182423,5.9874845,-1.8711614,-0.4699437 C01 [X(C10H22O5S1Si4)] -2.5561374 0.4221357 -0.4172012 @ -0.000021844 -0.000001779 0.000005116 -0.000033451 0.000036384 -0.000062035 0.000051317 -0.000002970 0.000030035 -0.000041578 0.000017601 0.000015924 0.000075965 -0.000001916 0.000053587 0.000081775 -0.000051801 0.000091134 -0.000041074 0.000031519 0.000034201 -0.000010467 -0.000010639 0.000022383 -0.000047974 0.000009169 -0.000102048 -0.000047881 0.000010679 -0.000002511 -0.000009812 0.000003707 -0.000015601 0.000008554 -0.000018237 -0.000010087 -0.000020658 -0.000012470 -0.000010030 0.000001089 0.000012426 0.000004673 0.000004005 0.000009267 -0.000024996 -0.000001527 -0.000012263 -0.000016670 0.000005431 0.000003106 0.000020007 -0.000008100 0.000033718 -0.000031527 0.000061310 -0.000016001 -0.000003658 -0.000062538 0.000017626 0.000042697 0.000006055 -0.000004655 0.000010816 0.000010379 -0.000002494 -0.000009189 0.000007449 -0.000005716 -0.000006147 0.000021169 -0.000001273 0.000005341 0.000007898 -0.000005426 -0.000003229 -0.000009841 0.000016516 0.000003187 -0.000012161 -0.000005843 -0.000000262 0.000019908 0.000001963 0.000009858 0.000011110 0.000011307 -0.000003709 0.000012265 0.000006893 0.000000521 -0.000002947 0.000000013 0.000008692 -0.000010686 -0.000010974 0.000002717 0.000000572 -0.000000942 0.000003357 -0.000006269 -0.000014631 -0.000022655 -0.000004384 0.000004054 -0.000009431 -0.000014829 -0.000008423 -0.000007141 -0.000012144 -0.000003255 -0.000004864 0.000006478 -0.000012779 -0.000010446 0.000010087 -0.000010324 0.000001022 0.000002173 0.000004084 0.000001391 0.000003820 -0.000004694 -0.000003912 0.000011356 -0.000010525 -0.000006512 344.5109999999999 AuxInfo=1/0/N:17,18,20,11,12,13,14,15,16,19,10,8,9,6,7,1,5,2,3,4/E:(1,2)(4,5,6,7)(8,9)(12,13)(14,15)(18,19)/CRV:1.3,2.3,8.3,9.3,10.3,16.1/rA:42S1SiSiSiSiOOOOOCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s4;s2s5;s3s5;s5;s2;s2;s3;s3;s4;s4;s15;s16;s1s10;s19;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000242805 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C10H22O5SSi4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.5109999999999 0 1 AuxInfo=1/0/N:17,18,20,11,12,13,14,15,16,19,10,8,9,6,7,1,5,2,3,4/E:(1,2)(4,5,6,7)(8,9)(12,13)(14,15)(18,19)/CRV:1.3,2.3,8.3,9.3,10.3,16.1/rA:42S1SiSiSiSiOOOOOCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s4;s2s5;s3s5;s5;s2;s2;s3;s3;s4;s4;s15;s16;s1s10;s19;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3616.inp" -scrdir="/scratch/" chk=000242805-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 000242805 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 32 28 28 28 28 16 16 16 16 16 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 31.9720718 27.9769284 27.9769284 27.9769284 27.9769284 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 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 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 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| 0.000389 0.000083 0.098816 0.026621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.763352e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2492.4109457186 284 628 284 97 97 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 42 42 42 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 0 344.5109999999999 AuxInfo=1/0/N:17,18,20,11,12,13,14,15,16,19,10,8,9,6,7,1,5,2,3,4/E:(1,2)(4,5,6,7)(8,9)(12,13)(14,15)(18,19)/CRV:1.3,2.3,8.3,9.3,10.3,16.1/rA:42S1SiSiSiSiOOOOOCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s4;s2s5;s3s5;s5;s2;s2;s3;s3;s4;s4;s15;s16;s1s10;s19;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.355385 0.000000 6.330630 4.733746 0.000000 7.284295 3.353700 3.337710 0.000000 4.388905 3.328173 3.339640 4.629048 0.000000 6.792068 1.700870 3.994204 1.701261 3.920380 0.000000 6.807098 4.043722 1.703088 1.698953 3.969438 2.800481 0.000000 5.121929 1.716143 4.023158 3.981062 1.673590 2.756848 3.964838 0.000000 5.127507 3.978039 1.712689 3.937052 1.674156 3.869183 2.762263 2.760440 0.000000 2.655345 4.349793 4.333247 5.570322 1.749900 4.927807 4.956881 2.799193 2.797788 0.000000 7.955060 1.890704 5.626278 4.397975 4.356237 2.933622 5.043413 2.918478 4.961261 5.706459 0.000000 6.207659 1.889032 6.246740 4.504088 4.465956 2.926584 5.452588 2.916471 5.390571 4.868016 3.182148 0.000000 7.932992 5.642328 1.891065 4.391778 4.377715 5.010960 2.934423 5.025353 2.915436 5.697096 5.950891 7.400720 0.000000 6.125984 6.236706 1.889549 4.499982 4.448306 5.407758 2.922642 5.406000 2.917118 4.804791 7.379664 7.476193 3.182093 0.000000 7.092135 4.411415 4.430799 1.886940 5.608146 2.894746 2.911839 5.019759 5.006426 6.035521 5.816546 4.889482 5.839928 4.931876 0.000000 9.144275 4.428623 4.444232 1.885804 6.098066 2.898518 2.910035 5.348882 5.316698 7.277857 4.784301 5.665611 4.812144 5.709966 3.162527 0.000000 6.872036 5.452255 4.462795 2.877967 5.980015 4.033000 3.233481 5.732446 5.191636 6.154247 6.959425 5.904491 6.012272 4.414400 1.359571 4.149540 0.000000 9.907843 5.436254 4.462008 2.873973 6.638780 4.012596 3.220858 6.133379 5.613897 7.928588 5.569472 6.862617 4.358786 5.674106 4.175024 1.359335 4.894181 0.000000 1.683158 4.826107 4.822015 5.671686 2.908579 5.173796 5.203660 3.587140 3.600317 1.376438 6.449076 4.969607 6.449647 4.924944 5.690035 7.509458 5.627487 8.264909 0.000000 2.829052 4.338731 4.372180 4.551645 3.311675 4.263940 4.311866 3.548813 3.579211 2.451337 6.142101 4.443991 6.176000 4.467520 4.271318 6.434788 4.180548 7.278500 1.517079 0.000000 5.071409 4.242025 4.243930 5.883537 1.482882 5.094725 5.136958 2.614491 2.611415 2.535665 4.761404 5.398799 4.774562 5.367843 7.029421 7.148914 7.423987 7.550838 3.901973 4.648000 0.000000 8.799699 2.505481 6.340028 4.586048 5.374674 3.195369 5.517304 3.873810 5.869361 6.667381 1.104633 3.422236 6.631226 8.083957 5.916179 4.649259 7.166683 5.498893 7.294508 6.832790 5.858186 0.000000 8.263930 2.501734 5.120269 4.306807 4.270743 3.152795 4.687325 3.145082 4.606184 5.832250 1.104111 4.119517 5.141065 6.963932 5.960055 4.501049 7.036069 5.042822 6.697914 6.424729 4.548931 1.786585 0.000000 8.014287 2.506933 6.333287 5.413001 4.536287 3.881853 5.945997 3.161037 5.429173 5.794186 1.104523 3.415600 6.622737 8.062232 6.762020 5.885658 7.865518 6.640373 6.628876 6.543363 4.667038 1.790776 1.789394 0.000000 5.479406 2.502633 6.142643 4.463444 4.461787 3.134053 5.349824 3.158067 5.315327 4.519078 4.121272 1.104050 7.523838 7.127038 4.465901 5.866776 5.316733 7.090096 4.330484 3.660471 5.567544 4.412658 4.952288 4.417172 0.000000 7.207389 2.505285 6.929895 4.712673 5.470515 3.204673 5.925019 3.872915 6.258550 5.944954 3.409326 1.104566 8.011202 8.193533 5.000734 5.599039 6.137105 6.863138 5.987221 5.315982 6.402281 3.283282 4.408067 3.725386 1.787133 0.000000 6.188181 2.502738 6.891196 5.497114 4.622364 3.873625 6.296227 3.141327 5.816309 4.912701 3.426497 1.104376 7.977742 8.133229 5.949077 6.646641 6.906097 7.791544 5.117865 4.898482 5.314464 3.764188 4.417374 3.294708 1.786910 1.791169 0.000000 7.966008 6.316025 2.504538 5.397615 4.524028 5.888400 3.881073 5.453067 3.145534 5.752659 6.585295 8.056174 1.104540 3.422880 6.782850 5.908457 6.864575 5.445687 6.605940 6.563651 4.639474 7.360847 5.755619 7.123920 8.170080 8.753713 8.528358 0.000000 8.278609 5.146697 2.502609 4.285746 4.321234 4.653801 3.148727 4.694547 3.151286 5.859305 5.150121 6.993353 1.104143 4.120009 5.961142 4.490096 6.370235 4.066009 6.725778 6.465470 4.602368 5.800276 4.244691 5.808993 7.272759 7.544858 7.530821 1.788465 0.000000 8.766940 6.389888 2.509358 4.615646 5.401970 5.527224 3.207519 5.955451 3.872887 6.655556 6.672387 8.131883 1.104847 3.414044 5.971134 4.732920 6.060108 4.016909 7.292153 6.872729 5.873361 7.230340 5.841278 7.432531 8.231344 8.652357 8.795075 1.789277 1.788421 0.000000 6.132981 6.888061 2.503235 5.493577 4.619764 6.253275 3.872477 5.839954 3.165203 4.869909 7.955101 8.150708 3.405228 1.104394 5.998179 6.680731 5.473159 6.569719 5.103494 4.956579 5.290839 8.746465 7.489788 8.537677 7.818022 8.947124 8.703988 3.279795 4.406180 3.717681 0.000000 7.105181 6.917135 2.505960 4.694051 5.456176 5.876097 3.175015 6.277023 3.872508 5.877144 7.996592 8.178595 3.430028 1.104619 5.019371 5.646184 4.380774 5.437273 5.926190 5.313530 6.382892 8.604796 7.532325 8.765982 7.831962 8.800261 8.919268 3.769531 4.419494 3.296786 1.790870 0.000000 5.356454 6.124766 2.503950 4.483272 4.411372 5.314695 3.154697 5.303210 3.137232 4.415881 7.496910 7.119965 4.121971 1.104295 4.539705 5.934481 3.864975 6.118987 4.247155 3.664842 5.500698 8.187414 7.238345 8.161044 6.624610 7.851391 7.782763 4.411449 4.953945 4.418857 1.784864 1.789236 0.000000 7.509195 4.547144 5.447123 2.584024 6.243869 3.155313 3.904129 5.421676 5.864930 6.603777 5.929058 4.658232 6.820036 6.006954 1.101260 3.564722 2.120838 4.734137 6.182591 4.739842 7.661484 5.870422 6.237565 6.849675 4.219396 4.561105 5.743564 7.778214 6.840094 6.971548 7.060052 6.114502 5.558698 0.000000 9.740667 4.604604 5.471643 2.584770 6.780965 3.186056 3.907264 5.807120 6.193210 7.934776 4.805624 5.606460 5.845469 6.750773 3.539078 1.101140 4.676589 2.121201 8.125878 7.010829 7.824200 4.423096 4.679214 5.900542 5.887045 5.326956 6.596811 6.932110 5.426345 5.789629 7.734401 6.703998 6.899755 3.606236 0.000000 7.121682 6.267272 5.471876 3.901378 6.826026 4.925186 4.323583 6.571282 6.130193 6.786922 7.846924 6.455186 7.061847 5.200984 2.155046 5.077036 1.098227 5.843472 6.069537 4.587217 8.291599 8.008069 8.008678 8.724473 5.746380 6.627281 7.442449 7.880519 7.456742 7.084559 6.211960 5.122407 4.518110 2.472855 5.477141 0.000000 6.716336 5.733375 3.748918 3.052356 5.703726 4.352305 2.799283 5.745579 4.675655 5.905740 7.187318 6.431877 5.296561 3.425712 2.146322 4.329194 1.097848 4.819700 5.465754 4.152709 7.089140 7.513965 7.120107 8.080262 5.881973 6.795112 7.379532 6.080367 5.808361 5.296650 4.484996 3.310421 2.929577 3.109918 5.063803 1.867323 0.000000 10.993412 6.261964 5.475358 3.898271 7.629420 4.911073 4.311941 7.065070 6.631131 8.976447 6.154553 7.658725 5.136366 6.670443 5.098361 2.155068 5.831822 1.098211 9.344259 8.359938 8.462875 5.943355 5.593197 7.210166 7.962031 7.553445 8.573508 6.180959 4.761660 4.682805 7.532509 6.357961 7.162736 5.537636 2.473988 6.716611 5.800087 0.000000 9.574028 5.680715 3.724507 3.044363 6.298027 4.309254 2.774780 6.072519 5.069673 7.576871 5.917234 7.225587 3.462381 4.840270 4.373736 2.144813 4.853123 1.097674 7.954832 7.054817 7.161809 6.036970 5.283456 6.940674 7.384829 7.381577 8.116583 4.530985 3.350336 2.989102 5.674041 4.541563 5.416997 5.134728 3.109180 5.850349 4.533626 1.868034 0.000000 2.872988 5.175231 5.228172 5.157268 4.401730 4.991300 5.044988 4.565146 4.609579 3.376371 7.033815 4.989084 7.085526 5.050274 4.473648 7.030815 4.184309 7.921199 2.163714 1.098186 5.705344 7.640440 7.385806 7.446870 4.046753 5.757839 5.458190 7.491522 7.435638 7.699651 5.558759 5.788262 4.099004 4.817402 7.548562 4.322823 4.266251 8.993144 7.732956 0.000000 3.544675 4.468842 3.438879 3.986282 3.233465 4.067477 3.455455 3.679169 2.964100 2.757994 6.186967 4.956935 5.300524 3.392875 3.803113 5.843398 3.558735 6.546945 2.169533 1.107503 4.620264 6.878449 6.296742 6.715088 4.288881 5.774294 5.537951 5.717158 5.706304 5.918058 3.968004 4.209585 2.592191 4.496190 6.546422 4.108246 3.300686 7.642536 6.213109 1.795421 0.000000 3.563770 3.385224 4.487903 4.003618 3.194420 3.414306 4.124258 2.896645 3.667577 2.741655 5.243501 3.356291 6.201968 4.977636 3.832167 5.845994 4.086428 6.820086 2.170942 1.107218 4.578816 5.863557 5.644363 5.663256 2.582136 4.209941 3.889084 6.707186 6.313612 6.913150 5.579911 5.777865 4.304813 4.145476 6.300277 4.565531 4.272589 7.867496 6.745691 1.796957 1.778042 0.000000 C10H22O5SSi4 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 0 344.5109999999999 AuxInfo=1/0/N:17,18,20,11,12,13,14,15,16,19,10,8,9,6,7,1,5,2,3,4/E:(1,2)(4,5,6,7)(8,9)(12,13)(14,15)(18,19)/CRV:1.3,2.3,8.3,9.3,10.3,16.1/rA:42S1SiSiSiSiOOOOOCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s4;s2s5;s3s5;s5;s2;s2;s3;s3;s4;s4;s15;s16;s1s10;s19;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2647014 0.1719513 0.1490407 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= 17020 NPrTT= 79882 LenC2= 14624 LenP2D= 41403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.36D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 265 266 267 268 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2324.25195286412 -2324.40727327783 -0.155320413701 -2324.94981495166 -0.542541673834 -2324.99675772832 -0.046942776657 -2325.02047247335 -0.023714745037 -2325.03477528676 -0.014302813409 -2325.03657138489 -0.001796098129 -2325.03660802831 -0.000036643416 -2325.03661775337 -0.000009725059 -2325.03664234184 -0.000024588474 -2325.03664182238 0.000000519455 -2325.03664296646 -0.000001144075 -2325.03664325708 -0.000000290624 -2325.03664340705 -0.000000149967 -2325.03664341034 -0.000000003291 -2325.03664341112 -0.000000000779 -2325.03664341108 0.000000000037 -2325.03664341 17 2.316029469586e+03 -1.048637340019e+04 3.352896341474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517575. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.82D+02 1.22D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.19D+02 2.49D+00. 126 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 8.10D-01 9.26D-02. 126 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 8.43D-04 4.83D-03. 76 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 2.12D-07 6.67D-05. 12 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.13D-11 5.36D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 3.57D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 594 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.273 5.764 209.001 -29.516 -2.929 203.918 414.400 17.032 330.291 -69.743 -5.835 327.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4629.200S 2018-01-16T16:35:09.000+01:00 -88.03835 -65.55597 -65.52053 -65.51830 -65.51803 -18.79001 -18.76206 -18.76096 -18.75294 -18.74987 -10.00813 -9.91464 -9.91437 -9.90524 -9.90207 -9.90185 -9.88769 -9.88698 -9.88496 -9.88448 -7.64059 -5.66317 -5.65941 -5.65003 -5.16897 -5.13450 -5.13233 -5.13228 -3.58092 -3.58041 -3.57780 -3.54759 -3.54544 -3.54541 -3.54530 -3.54323 -3.54320 -3.54247 -3.54046 -3.54023 -0.96229 -0.91095 -0.89248 -0.88916 -0.86851 -0.71490 -0.69838 -0.69168 -0.65509 -0.65116 -0.64119 -0.63124 -0.62861 -0.57059 -0.55482 -0.51710 -0.51444 -0.50347 -0.48937 -0.44606 -0.43147 -0.42043 -0.41863 -0.40216 -0.40040 -0.39026 -0.38506 -0.38205 -0.37893 -0.37516 -0.36928 -0.36758 -0.36694 -0.36379 -0.36307 -0.36121 -0.34586 -0.34353 -0.33855 -0.33487 -0.33020 -0.32577 -0.32391 -0.31531 -0.30600 -0.28734 -0.28494 -0.27736 -0.27430 -0.26638 -0.25942 -0.25657 -0.25043 -0.24616 -0.23998 -0.21868 -0.17292 -0.07716 -0.06753 -0.03771 -0.00286 0.00876 0.02267 0.03187 0.04468 0.04903 0.05401 0.05880 0.08095 0.08239 0.08485 0.08664 0.09711 0.09942 0.10540 0.11146 0.11421 0.11628 0.12045 0.12836 0.13061 0.13741 0.14005 0.14659 0.14854 0.15201 0.15311 0.15818 0.16200 0.16874 0.17545 0.17862 0.18354 0.18792 0.19104 0.19336 0.19741 0.19955 0.21168 0.22110 0.22585 0.23037 0.24282 0.25367 0.25500 0.25999 0.26234 0.26886 0.27221 0.27488 0.28106 0.28822 0.29735 0.30153 0.30954 0.31710 0.31892 0.32736 0.32933 0.33887 0.34216 0.34606 0.34680 0.35446 0.36058 0.36906 0.37088 0.37993 0.38427 0.38921 0.40841 0.42728 0.43982 0.45347 0.46100 0.47211 0.47590 0.51496 0.52167 0.53126 0.53497 0.54021 0.54500 0.55443 0.56678 0.57589 0.58916 0.60443 0.61622 0.62206 0.63084 0.66344 0.68253 0.73067 0.76342 0.77425 0.78526 0.80756 0.81026 0.81602 0.84955 0.85433 0.86240 0.86393 0.87672 0.88073 0.90131 0.91949 0.92524 0.93837 0.95879 0.98822 1.01279 1.01504 1.01743 1.01893 1.02470 1.03302 1.03548 1.06573 1.06967 1.07723 1.07898 1.08524 1.10754 1.11480 1.12985 1.13516 1.14799 1.15242 1.16139 1.17554 1.19903 1.20749 1.23035 1.24159 1.25048 1.27060 1.29159 1.39047 1.48811 1.57025 1.59400 1.72200 4.82183 4.84497 4.91637 4.92363 4.94187 4.95482 4.95743 4.97968 5.00787 5.02989 5.04590 5.13191 5.15472 5.17639 5.20050 5.43896 5.56819 5.58849 5.70955 7.38005 22.39236 22.41785 22.43086 22.57870 22.58117 22.58411 22.59275 22.62760 22.65469 22.67604 41.43531 41.45367 41.50905 41.51434 41.55358 142.74861 142.85657 142.88834 143.03739 191.61029 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 S Si Si Si Si O O O O O 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 0.027184 1.650627 1.647509 1.673001 1.453359 -0.996555 -1.008916 -0.981535 -0.987486 -0.484926 -1.047787 -1.047226 -1.050784 -1.050174 -0.519293 -0.514051 -0.486740 -0.479146 -0.101373 -0.694678 -0.075818 0.244639 0.251646 0.246287 0.251526 0.243580 0.250153 0.250090 0.253438 0.240176 0.252460 0.244249 0.249284 0.217426 0.216614 0.222724 0.231733 0.220456 0.227756 0.266217 0.245568 0.248786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S Si Si Si Si O O O O O C C C C C C C C C C 0.027184 1.650627 1.647509 1.673001 1.377542 -0.996555 -1.008916 -0.981535 -0.987486 -0.484926 -0.305215 -0.301967 -0.307080 -0.304181 -0.301867 -0.297437 -0.032284 -0.030933 -0.101373 0.065893 0.00000 2.61157075e+00 2.08544427e-01 -1.47371505e-01 2.54273351e+02 5.76359468e+00 2.09000823e+02 -2.95155916e+01 -2.92860849e+00 2.03917847e+02 -58.5143 -16.1042 -12.8906 -10.6259 -7.3366 -0.0017 -0.0015 -0.0007 6.8647 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -57.8875 -15.7494 -5.6384 10.1494 22.5752 34.8747 40.8886 61.1900 65.3577 69.1311 90.3661 94.4744 111.2414 112.0598 115.7150 121.2680 125.7993 129.6647 133.7218 159.8549 164.2768 169.4760 174.8713 189.3306 199.6714 205.5436 232.9975 240.6091 262.4513 298.0480 308.6387 313.2697 324.9396 345.1033 354.4451 371.7037 401.9210 437.3076 456.4053 478.5274 495.1466 500.6660 527.6962 554.9429 596.7201 620.4529 657.8178 681.9277 712.2291 721.6059 723.1117 725.6758 787.2882 793.7979 795.3022 813.0397 813.3980 842.2117 849.3181 901.0901 904.8345 908.4304 913.6160 988.4151 989.7403 991.7176 995.9457 999.4596 1005.9640 1012.5282 1014.8869 1019.9158 1049.1218 1055.6411 1074.0678 1195.8434 1251.3205 1261.2244 1267.1822 1310.4677 1311.1418 1315.6616 1316.4791 1368.2341 1409.6494 1411.1142 1438.8904 1439.4798 1439.6863 1440.7830 1446.9663 1447.7580 1448.5968 1449.7783 1451.5934 1454.8946 1608.9332 1611.6563 2240.0021 2976.5886 2991.6220 2992.4726 2993.4929 2994.5442 3052.6443 3071.3164 3072.5293 3092.0568 3094.6998 3096.3601 3097.6772 3099.0097 3100.0834 3100.4264 3101.4699 3101.5602 3102.2400 3138.0288 3177.7280 3179.8784 1.3410 5.2017 4.0333 4.5285 4.4076 4.3546 4.4027 2.6102 3.7567 4.2870 3.0892 2.8187 1.0429 3.8954 2.3599 1.2373 1.1935 2.6565 1.0644 2.9074 2.6159 2.4460 3.6021 3.1164 3.6839 3.5786 3.5383 6.0493 5.8908 5.3995 5.0074 5.1108 7.3310 5.0192 3.9562 9.6696 3.4585 5.4108 6.9685 3.3781 5.3466 5.0358 1.6981 2.6631 5.4792 2.9267 3.8571 3.9096 3.8951 2.9238 2.2433 3.0649 3.2376 1.2769 1.2840 1.2454 1.2459 1.9927 2.0536 1.5769 1.5475 1.5036 1.5399 1.4090 1.8266 1.3670 1.1920 8.9246 1.5621 1.2807 1.0896 1.1354 8.1742 11.3858 15.9746 7.6658 4.6279 1.3312 1.3085 1.2154 1.2150 1.2003 1.2015 1.2160 1.2214 1.2225 1.0507 1.0510 1.0526 1.0538 1.0480 1.0487 1.0606 1.0479 1.0504 1.0485 4.1649 4.1241 1.0436 1.0391 1.0349 1.0348 1.0348 1.0348 1.0958 1.0595 1.0595 1.0901 1.0905 1.0982 1.0984 1.0982 1.0982 1.0980 1.0984 1.0984 1.0983 1.0971 1.1149 1.1149 0.0026 0.0008 0.0001 0.0003 0.0013 0.0031 0.0043 0.0058 0.0095 0.0121 0.0149 0.0148 0.0076 0.0288 0.0186 0.0107 0.0111 0.0263 0.0112 0.0438 0.0416 0.0414 0.0649 0.0658 0.0865 0.0891 0.1132 0.2063 0.2391 0.2826 0.2810 0.2955 0.4561 0.3522 0.2928 0.7871 0.3292 0.6097 0.8552 0.4558 0.7723 0.7437 0.2786 0.4832 1.1495 0.6638 0.9834 1.0712 1.1642 0.8970 0.6911 0.9509 1.1823 0.4741 0.4785 0.4851 0.4857 0.8328 0.8728 0.7544 0.7465 0.7311 0.7573 0.8110 1.0542 0.7921 0.6966 5.2525 0.9314 0.7736 0.6612 0.6959 5.3009 7.4756 10.8579 6.4588 4.2695 1.2476 1.2380 1.2298 1.2306 1.2242 1.2268 1.3413 1.4300 1.4343 1.2817 1.2831 1.2854 1.2889 1.2927 1.2951 1.3113 1.2977 1.3041 1.3076 6.3524 6.3114 3.0852 5.4245 5.4569 5.4596 5.4634 5.4670 6.0163 5.8887 5.8929 6.1407 6.1534 6.2037 6.2097 6.2141 6.2181 6.2189 6.2249 6.2254 6.2275 6.3654 6.6330 6.6420 1.0247 1.6886 0.6587 0.5741 0.0809 0.9600 0.5129 0.2179 0.0411 0.0527 0.3445 2.7133 0.0113 0.2639 0.0330 0.0636 0.1675 0.3097 0.1264 0.4352 0.1111 0.4684 1.3299 0.6897 0.2732 0.3782 1.2767 0.9386 1.0761 23.0877 32.8260 36.0175 119.9099 58.7568 47.2850 11.6886 31.9312 13.9503 85.8609 0.2185 17.7521 15.0829 43.8758 14.0146 17.2657 86.8335 40.2304 16.9392 74.4587 28.9816 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