Gaussian 09 GINC-KIMIK2080 CBGUSER 000077714 EM64L-G09RevD.01 15-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 326.1815219999999 0 1 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,10,11,5,6,7,8,9,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19)/CRV:16.4,17.4,18.1,19.1/rA:39S1S1P4P4OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s3s4;;;s5s10;s6s10;s7s11;s8s11;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2538.inp" -scrdir="/scratch/" chk=000077714.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077714 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 32 32 31 31 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 31.9720718 31.9720718 30.9737634 30.9737634 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 0 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 6 7 8 10 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 6 9 7 8 9 12 13 14 15 12 13 16 17 14 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.9398 1.9398 1.6218 1.6217 1.6225 1.6217 1.6217 1.6225 1.4229 1.4229 1.4229 1.4229 1.5412 1.5414 1.5406 1.5356 1.5413 1.5413 1.5406 1.5356 1.096 1.0954 1.0954 1.0956 1.0961 1.0955 1.0954 1.0956 1.096 1.096 1.095 1.0958 1.0958 1.0957 1.0951 1.096 1.0959 1.0957 1.0958 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 6 2 2 2 7 7 8 3 3 4 4 3 12 12 12 13 13 16 14 14 14 15 15 18 5 5 5 10 10 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 10 10 10 28 28 29 10 10 10 31 31 32 11 11 11 34 34 35 11 11 11 37 37 38 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 9 6 9 9 7 8 9 8 9 9 12 13 14 15 4 13 16 17 16 17 17 15 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.0596 115.0563 114.7558 103.7076 103.3497 103.3529 115.0618 115.0589 114.7531 103.7048 103.3516 103.3513 119.0433 119.058 119.0486 119.06 129.844 109.6465 109.6637 109.3803 109.6546 109.3816 109.0986 109.6463 109.6583 109.3801 109.6556 109.3861 109.0989 111.4617 108.2378 107.6285 111.1264 110.8789 107.3346 111.4657 107.6288 108.5152 110.8883 110.8393 107.3451 111.4595 108.2387 107.6306 111.1274 110.8778 107.334 111.4673 107.6298 108.5195 110.8864 110.8412 107.338 110.9595 110.9613 112.0998 107.5895 107.5139 107.5122 111.1717 111.1775 111.1803 107.6935 107.6946 107.7521 112.0968 110.9602 110.9523 107.5175 107.5184 107.5916 111.1751 111.1712 111.1747 107.6963 107.6934 107.7596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 1 6 9 1 5 9 1 5 6 2 8 9 2 7 9 2 7 8 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 16 16 16 17 17 17 12 12 12 16 16 16 17 17 17 12 12 12 13 13 13 17 17 17 12 12 12 13 13 13 16 16 16 15 15 15 18 18 18 19 19 19 14 14 14 18 18 18 19 19 19 14 14 14 15 15 15 19 19 19 14 14 14 15 15 15 18 18 18 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 6 6 6 9 9 9 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 3 3 3 10 20 21 10 22 23 11 24 25 11 26 27 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -169.8595 -43.3275 64.2625 169.8435 43.3094 -64.2781 53.9283 -179.9993 -72.1423 -169.8647 -43.3301 64.2579 169.8469 43.3105 -64.2777 53.9251 -180.0 -72.1459 54.1645 -68.3361 175.95 -54.1221 -175.922 68.2093 54.1636 -68.3375 175.9478 -54.1227 -175.9219 68.2149 -57.5056 63.3193 -177.3889 62.947 -176.228 -56.9363 -177.4473 -56.6224 62.6694 57.4824 177.3751 -63.5009 -62.9757 56.917 176.041 177.4233 -62.684 56.44 59.992 179.5487 -60.2301 -179.5603 -60.0036 60.2176 -59.786 59.7706 179.9918 60.0307 -179.997 -59.9447 -60.0734 59.8989 179.9511 179.9838 -60.044 60.0083 -57.4989 63.3263 -177.3827 62.9515 -176.2233 -56.9323 -177.4459 -56.6206 62.6703 57.4782 177.372 -63.513 -62.9738 56.9199 176.035 177.4215 -62.6848 56.4303 -60.2324 59.9929 179.5467 60.2124 -179.5624 -60.0085 179.9929 -59.7819 59.772 60.0336 -179.9926 -59.9389 -60.0729 59.9009 179.9546 179.9802 -60.046 60.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 234 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 39 39 39 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= 14535 NPrTT= 69090 LenC2= 12434 LenP2D= 36646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.40D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00230 0.00254 0.00295 0.00501 0.00609 0.00654 0.00826 0.01218 0.01381 0.03024 0.03115 0.03754 0.04194 0.04463 0.04520 0.04624 0.04691 0.04856 0.04996 0.05046 0.05316 0.05394 0.05401 0.05406 0.05415 0.05506 0.05518 0.05557 0.05571 0.05579 0.05910 0.06020 0.06778 0.06904 0.09024 0.09330 0.09437 0.09789 0.10994 0.11886 0.11973 0.12075 0.12349 0.12572 0.12894 0.13389 0.13663 0.13732 0.14406 0.15040 0.15177 0.15457 0.15876 0.15973 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16204 0.16318 0.16711 0.16747 0.17581 0.18818 0.20269 0.21169 0.21778 0.25739 0.27487 0.27597 0.27899 0.28130 0.28463 0.28914 0.29200 0.30803 0.32322 0.34087 0.34123 0.34130 0.34134 0.34137 0.34150 0.34156 0.34158 0.34161 0.34167 0.34177 0.34191 0.34194 0.34196 0.34217 0.34235 0.34287 0.34397 0.34556 0.36946 0.39248 0.39953 0.40558 0.42005 0.42514 0.44036 0.44990 0.46284 0.46603 0.47102 RFO step: Lambda=-2.71655213D-07. 1 2 0.00107849 0.00000068 0.00000037 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.85424 3.85424 3.26313 3.26590 3.30312 3.26314 3.26589 3.30313 2.84104 2.84958 2.84104 2.84959 2.93193 2.93069 2.92349 2.93137 2.93193 2.93069 2.92349 2.93137 2.09221 2.08249 2.08301 2.09316 2.09222 2.08249 2.08301 2.09316 2.08929 2.08899 2.08479 2.09042 2.08874 2.08868 2.08479 2.08929 2.08899 2.09042 2.08874 2.08868 2.01324 2.01510 2.03207 1.81325 1.72131 1.83224 2.01323 2.01511 2.03202 1.81326 1.72133 1.83227 2.00765 2.04040 2.00766 2.04043 2.46016 1.91125 1.93249 1.87669 1.93649 1.87043 1.93449 1.91125 1.93249 1.87669 1.93649 1.87042 1.93449 1.96210 1.89188 1.79608 1.94420 1.94622 1.91732 1.97593 1.78793 1.89066 1.94508 1.94449 1.91283 1.96209 1.89188 1.79609 1.94420 1.94622 1.91731 1.97595 1.78793 1.89064 1.94508 1.94449 1.91284 1.93117 1.92884 1.94500 1.88533 1.88442 1.88716 1.95094 1.93015 1.93061 1.88469 1.88810 1.87694 1.94500 1.93117 1.92883 1.88442 1.88716 1.88533 1.95094 1.93015 1.93061 1.88470 1.88810 1.87693 -2.99144 -0.76819 1.11445 2.94326 0.72118 -1.07765 1.53704 -2.58221 -0.71515 -2.99139 -0.76814 1.11454 2.94316 0.72107 -1.07780 1.53747 -2.58180 -0.71472 1.01699 -1.13988 3.11309 -0.91049 -3.00718 1.25528 1.01699 -1.13987 3.11310 -0.91039 -3.00709 1.25538 -1.10126 1.02614 -3.10809 1.03955 -3.11624 -0.96728 -3.12794 -1.00054 1.14841 1.03966 3.04423 -1.09642 -1.09877 0.90581 3.04834 3.07031 -1.20830 0.93423 1.02438 3.11185 -1.07253 -3.13274 -1.04528 1.05353 -1.05680 1.03066 3.12947 1.02018 3.12071 -1.08498 -1.03319 1.06734 -3.13835 3.13463 -1.04803 1.02946 -1.10128 1.02612 -3.10811 1.03953 -3.11625 -0.96730 -3.12796 -1.00055 1.14840 1.03962 3.04420 -1.09645 -1.09881 0.90577 3.04831 3.07027 -1.20834 0.93420 -1.07255 1.02437 3.11183 1.05352 -3.13275 -1.04529 3.12945 -1.05682 1.03065 1.02018 3.12071 -1.08498 -1.03319 1.06735 -3.13835 3.13463 -1.04803 1.02947 -0.00002 -0.00002 0.00001 -0.00005 0.00011 0.00001 -0.00005 0.00011 -0.00011 -0.00004 -0.00011 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00005 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00002 0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00001 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0.00012 0.00013 0.00017 0.00010 0.00010 0.00014 0.00011 0.00012 0.00015 0.00004 0.00006 0.00001 0.00007 0.00009 0.00004 0.00005 0.00007 0.00002 0.00050 0.00049 0.00050 0.00047 0.00046 0.00048 0.00049 0.00048 0.00049 0.00047 0.00051 0.00049 0.00047 0.00052 0.00049 0.00047 0.00051 0.00049 0.00013 0.00014 0.00017 0.00011 0.00011 0.00015 0.00012 0.00013 0.00016 0.00004 0.00006 0.00001 0.00007 0.00009 0.00004 0.00005 0.00007 0.00002 0.00051 0.00051 0.00049 0.00048 0.00048 0.00047 0.00050 0.00050 0.00048 0.00047 0.00051 0.00049 0.00047 0.00051 0.00049 0.00046 0.00051 0.00049 -0.00001 -0.00001 -0.00025 -0.00029 0.00054 -0.00025 -0.00029 0.00054 -0.00027 0.00011 -0.00027 0.00011 -0.00002 0.00008 0.00004 0.00006 -0.00003 0.00007 0.00004 0.00006 0.00000 0.00003 0.00000 0.00013 0.00000 0.00003 0.00000 0.00013 0.00008 0.00003 0.00002 0.00005 -0.00001 0.00005 0.00002 0.00008 0.00003 0.00005 -0.00001 0.00005 -0.00031 0.00000 0.00010 -0.00006 -0.00013 0.00041 -0.00031 0.00000 0.00007 -0.00006 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-0.00073 -0.00032 -0.00020 -0.00028 -0.00052 -0.00040 -0.00048 0.00061 0.00054 0.00061 0.00031 0.00024 0.00031 0.00034 0.00027 0.00035 0.00074 0.00089 0.00060 0.00099 0.00115 0.00086 0.00081 0.00096 0.00067 -0.00074 -0.00081 -0.00052 -0.00086 -0.00092 -0.00064 -0.00076 -0.00082 -0.00053 -0.00074 -0.00078 -0.00065 -0.00031 -0.00035 -0.00023 -0.00050 -0.00054 -0.00042 0.00061 0.00054 0.00062 0.00032 0.00025 0.00032 0.00035 0.00028 0.00035 0.00006 0.00006 -0.00025 -0.00031 0.00073 -0.00025 -0.00030 0.00073 -0.00032 0.00015 -0.00032 0.00015 0.00001 0.00006 0.00002 0.00005 0.00000 0.00005 0.00002 0.00005 -0.00002 0.00002 0.00000 0.00009 -0.00002 0.00002 0.00000 0.00009 0.00007 0.00002 0.00001 0.00004 -0.00001 0.00004 0.00001 0.00007 0.00002 0.00004 -0.00001 0.00004 -0.00025 0.00000 0.00004 -0.00016 -0.00017 0.00055 -0.00025 0.00000 0.00001 -0.00016 -0.00016 0.00057 0.00012 -0.00011 0.00012 -0.00011 -0.00101 0.00037 -0.00016 -0.00010 0.00008 -0.00018 -0.00002 0.00036 -0.00017 -0.00009 0.00008 -0.00017 -0.00001 0.00007 0.00004 0.00018 0.00008 -0.00026 -0.00011 -0.00001 -0.00008 -0.00037 0.00011 0.00036 -0.00008 0.00006 0.00005 0.00018 0.00008 -0.00026 -0.00010 -0.00002 -0.00008 -0.00035 0.00011 0.00036 -0.00008 0.00013 0.00005 -0.00017 -0.00001 -0.00002 0.00001 -0.00007 -0.00001 0.00015 0.00002 -0.00006 -0.00003 -0.00017 0.00013 0.00005 -0.00001 0.00001 -0.00001 -0.00007 -0.00001 0.00015 0.00002 -0.00006 -0.00003 -0.00051 -0.00080 -0.00031 0.00042 0.00086 0.00093 0.00041 0.00000 -0.00010 -0.00049 -0.00079 -0.00027 0.00039 0.00084 0.00089 0.00032 -0.00009 -0.00018 -0.00011 -0.00028 -0.00027 -0.00017 -0.00025 0.00003 -0.00009 -0.00027 -0.00026 -0.00016 -0.00023 0.00003 0.00091 0.00107 0.00080 0.00116 0.00132 0.00105 0.00098 0.00114 0.00087 -0.00074 -0.00077 -0.00053 -0.00084 -0.00088 -0.00063 -0.00075 -0.00079 -0.00054 -0.00027 -0.00016 -0.00022 0.00015 0.00026 0.00020 -0.00003 0.00008 0.00001 0.00108 0.00105 0.00110 0.00078 0.00076 0.00081 0.00081 0.00078 0.00083 0.00087 0.00103 0.00077 0.00110 0.00126 0.00100 0.00093 0.00109 0.00083 -0.00071 -0.00075 -0.00051 -0.00080 -0.00084 -0.00060 -0.00071 -0.00075 -0.00052 -0.00023 -0.00027 -0.00016 0.00017 0.00013 0.00024 0.00000 -0.00004 0.00007 0.00108 0.00105 0.00111 0.00079 0.00076 0.00081 0.00082 0.00079 0.00084 3.85430 3.85430 3.26289 3.26560 3.30385 3.26289 3.26559 3.30386 2.84073 2.84973 2.84072 2.84973 2.93194 2.93074 2.92351 2.93142 2.93193 2.93074 2.92351 2.93142 2.09219 2.08251 2.08301 2.09325 2.09219 2.08251 2.08301 2.09325 2.08936 2.08901 2.08480 2.09046 2.08873 2.08871 2.08480 2.08936 2.08901 2.09046 2.08873 2.08871 2.01299 2.01511 2.03210 1.81309 1.72114 1.83279 2.01298 2.01511 2.03203 1.81310 1.72117 1.83284 2.00777 2.04029 2.00778 2.04033 2.45915 1.91162 1.93233 1.87659 1.93657 1.87025 1.93447 1.91161 1.93233 1.87660 1.93657 1.87025 1.93447 1.96217 1.89192 1.79627 1.94428 1.94596 1.91721 1.97592 1.78785 1.89029 1.94520 1.94485 1.91276 1.96215 1.89193 1.79627 1.94429 1.94596 1.91721 1.97593 1.78784 1.89029 1.94520 1.94485 1.91276 1.93130 1.92888 1.94483 1.88532 1.88441 1.88717 1.95087 1.93014 1.93075 1.88472 1.88804 1.87691 1.94483 1.93130 1.92888 1.88441 1.88718 1.88532 1.95087 1.93014 1.93076 1.88472 1.88804 1.87691 -2.99195 -0.76900 1.11414 2.94368 0.72205 -1.07673 1.53745 -2.58221 -0.71525 -2.99189 -0.76892 1.11428 2.94355 0.72191 -1.07692 1.53779 -2.58190 -0.71489 1.01688 -1.14016 3.11283 -0.91065 -3.00743 1.25531 1.01690 -1.14014 3.11284 -0.91055 -3.00732 1.25542 -1.10035 1.02721 -3.10729 1.04070 -3.11492 -0.96623 -3.12697 -0.99940 1.14928 1.03892 3.04346 -1.09695 -1.09961 0.90493 3.04770 3.06956 -1.20909 0.93369 1.02412 3.11169 -1.07275 -3.13259 -1.04502 1.05372 -1.05683 1.03074 3.12948 1.02126 3.12176 -1.08388 -1.03241 1.06809 -3.13755 3.13543 -1.04725 1.03030 -1.10041 1.02715 -3.10734 1.04063 -3.11499 -0.96629 -3.12703 -0.99946 1.14923 1.03892 3.04345 -1.09695 -1.09961 0.90493 3.04771 3.06956 -1.20909 0.93369 -1.07277 1.02410 3.11167 1.05369 -3.13262 -1.04505 3.12945 -1.05686 1.03071 1.02127 3.12177 -1.08387 -1.03239 1.06811 -3.13753 3.13544 -1.04724 1.03030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000022 0.004467 0.001079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.781998e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 6 7 8 10 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 6 9 7 8 9 12 13 14 15 12 13 16 17 14 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 2.0396 2.0396 1.7268 1.7282 1.7479 1.7268 1.7282 1.7479 1.5034 1.5079 1.5034 1.5079 1.5515 1.5509 1.547 1.5512 1.5515 1.5509 1.547 1.5512 1.1072 1.102 1.1023 1.1077 1.1072 1.102 1.1023 1.1077 1.1056 1.1054 1.1032 1.1062 1.1053 1.1053 1.1032 1.1056 1.1054 1.1062 1.1053 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 5 5 6 2 2 2 7 7 8 3 3 4 4 3 12 12 12 13 13 16 14 14 14 15 15 18 5 5 5 10 10 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 10 10 10 28 28 29 10 10 10 31 31 32 11 11 11 34 34 35 11 11 11 37 37 38 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 9 6 9 9 7 8 9 8 9 9 12 13 14 15 4 13 16 17 16 17 17 15 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.3502 115.457 116.429 103.8913 98.6236 104.9799 115.3496 115.4573 116.4263 103.8921 98.625 104.9811 115.0299 116.9062 115.0305 116.9082 140.9568 109.5065 110.7236 107.5264 110.9527 107.1677 110.8379 109.5065 110.7237 107.5265 110.953 107.1672 110.8379 112.42 108.3966 102.908 111.3947 111.51 109.8545 113.2124 102.441 108.3267 111.445 111.411 109.5973 112.4197 108.3969 102.9082 111.3946 111.5103 109.854 113.2135 102.4406 108.3256 111.4451 111.411 109.5975 110.6476 110.5142 111.4405 108.0213 107.9695 108.1264 111.7804 110.5895 110.6157 107.985 108.1802 107.5405 111.4406 110.6477 110.5139 107.9694 108.1265 108.0214 111.7806 110.5896 110.6158 107.9851 108.1801 107.5403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 1 6 9 1 5 9 1 5 6 2 8 9 2 7 9 2 7 8 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 16 16 16 17 17 17 12 12 12 16 16 16 17 17 17 12 12 12 13 13 13 17 17 17 12 12 12 13 13 13 16 16 16 15 15 15 18 18 18 19 19 19 14 14 14 18 18 18 19 19 19 14 14 14 15 15 15 19 19 19 14 14 14 15 15 15 18 18 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 6 6 6 9 9 9 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 3 3 3 10 20 21 10 22 23 11 24 25 11 26 27 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -171.3968 -44.0143 63.8533 168.6366 41.3206 -61.7451 88.0659 -147.9498 -40.9753 -171.3941 -44.0109 63.8586 168.6304 41.3142 -61.7536 88.0904 -147.9264 -40.9502 58.2691 -65.3102 178.3672 -52.1671 -172.2988 71.9222 58.2693 -65.3099 178.3677 -52.1613 -172.2934 71.9281 -63.0976 58.7936 -178.0802 59.5617 -178.5471 -55.421 -179.218 -57.3268 65.7993 59.568 174.4216 -62.8203 -62.9549 51.8988 174.6569 175.9158 -69.2306 53.5275 58.6929 178.2958 -61.4515 -179.493 -59.8901 60.3626 -60.5502 59.0527 179.3054 58.4522 178.8035 -62.1649 -59.1974 61.154 -179.8144 179.6008 -60.0479 58.9838 -63.0988 58.7926 -178.0817 59.5608 -178.5478 -55.4221 -179.2188 -57.3274 65.7983 59.566 174.4198 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.1815219999999 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74111 1.22726 0.97832 1.00871 1.08621 0.91319 1.80326 1.79616 1.79615 0.21020 0.21148 0.21150 0.75991 0.67041 0.67085 0.80895 0.62352 0.60053 0.74111 1.22726 0.97832 1.00871 1.08621 0.91319 1.80326 1.79617 1.79614 0.21020 0.21148 0.21150 0.75991 0.67056 0.67072 0.80891 0.62384 0.60021 0.74224 1.22732 0.95347 1.02624 1.03995 0.34152 1.82953 1.83155 1.83182 0.16575 0.16388 0.16372 0.55071 0.59803 0.60226 0.34531 0.34450 0.32537 0.74224 1.22732 0.95347 1.02624 1.03995 0.34149 1.82953 1.83155 1.83183 0.16575 0.16388 0.16371 0.55072 0.59797 0.60235 0.34529 0.34453 0.32534 1.13225 0.85946 0.92922 0.93069 1.20044 1.10357 1.17578 0.41093 0.28482 0.40056 1.13224 0.85946 0.92833 0.93584 1.17023 1.17525 1.13557 0.36669 0.39371 0.31668 1.13225 0.85946 0.92920 0.93068 1.20044 1.10363 1.17580 0.41091 0.28484 0.40053 1.13224 0.85946 0.92832 0.93583 1.17024 1.17531 1.13553 0.36668 0.39377 0.31662 1.13212 0.85966 0.90006 0.97518 1.12344 1.21563 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0.51157 0.23282 0.51406 0.26698 0.51233 0.25850 0.51273 0.26220 0.51153 0.23291 0.51397 0.27360 0.51364 0.26999 0.51409 0.26692 0.51233 0.25852 0.51275 0.26219 -0.0004 -7.0402 0.0021 7.0402 -115.5044 -151.5913 -156.3650 -0.0032 -12.0891 -0.0015 25.6492 -10.4378 -15.2114 -0.0032 -12.0891 -0.0015 -0.0005 -136.6556 0.0456 -0.0108 -68.3706 0.0245 0.0051 -42.5664 0.0175 -12.6664 -6106.4518 -1545.2388 -1661.1255 -0.0460 -157.2944 -0.0164 -0.0178 -129.8766 -0.0281 -1312.8699 -1333.6604 -527.9143 -0.0010 -15.1615 -0.0318 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 0 326.1815219999999 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,10,11,5,6,7,8,9,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19)/CRV:16.4,17.4,18.1,19.1/rA:39S1S1P4P4OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s3s4;;;s5s10;s6s10;s7s11;s8s11;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.162859 0.000000 2.039577 4.529913 0.000000 4.529783 2.039577 3.294918 0.000000 3.187072 5.208229 1.726777 4.316581 0.000000 3.190129 4.306282 1.728242 3.720512 2.720573 0.000000 5.207992 3.187063 4.316516 1.726778 5.084065 5.197891 0.000000 4.306006 3.190130 3.720402 1.728237 5.197833 3.955374 2.720585 0.000000 3.223147 3.223104 1.747936 1.747941 2.634801 2.757491 2.634834 2.757514 0.000000 5.006945 4.808567 3.182672 4.907176 2.539031 2.553912 6.161376 5.851811 3.821448 0.000000 4.808231 5.006922 4.907075 3.182681 6.161307 5.851813 2.539026 2.553929 3.821592 7.583821 0.000000 4.548679 4.744648 2.727407 4.461929 1.503414 3.016485 5.353723 5.634024 3.107695 1.551509 6.904928 0.000000 4.567436 3.894038 2.760315 4.011444 3.035470 1.507932 5.531303 4.670775 3.271565 1.550853 6.716809 2.533619 0.000000 4.744331 4.548673 4.461817 2.727416 5.353651 5.634020 1.503413 3.016487 3.107805 6.904925 1.551508 5.994189 6.297727 0.000000 3.893739 4.567445 4.011366 2.760343 5.531254 4.670783 3.035476 1.507936 3.271722 6.716809 1.550852 6.297737 5.673954 2.533618 0.000000 5.147339 6.254843 3.762176 6.165054 3.021423 3.077099 7.422510 6.877482 4.899508 1.547044 8.557566 2.549358 2.552334 7.974142 7.578537 0.000000 6.504625 4.944728 4.588481 5.600280 3.866438 3.871785 6.811048 6.732068 4.838885 1.551215 8.556083 2.502598 2.496315 7.786129 7.780890 2.550873 0.000000 6.254521 5.147272 6.164967 3.762169 7.422466 6.877520 3.021412 3.077148 4.899610 8.557609 1.547044 7.974181 7.578577 2.549361 2.552337 9.654317 9.358532 0.000000 4.944364 6.504611 5.600166 4.588497 6.810940 6.732032 3.866434 3.871789 4.839061 8.556040 1.551213 7.786092 7.780854 2.502597 2.496307 9.358436 9.667499 2.550871 0.000000 4.901534 3.920266 2.975315 3.778160 2.129942 3.364387 4.550514 5.179702 2.685889 2.210477 6.391710 1.107152 2.784778 5.373898 5.941308 3.521745 2.733677 7.331790 7.401541 0.000000 5.233171 5.687446 3.621185 5.436783 2.053015 4.019178 6.145213 6.669428 4.042735 2.208035 7.756828 1.102006 3.507391 6.733581 7.252334 2.779565 2.804526 8.862121 8.552418 1.808028 0.000000 5.217776 4.470947 3.634535 4.803868 4.005655 2.050624 6.422200 5.227286 4.255881 2.206844 7.459637 3.505492 1.102280 7.194956 6.288096 2.756095 2.826168 8.243155 8.528881 3.826840 4.373843 0.000000 4.982372 2.825612 3.071757 3.278991 3.461030 2.133339 4.818846 4.141610 2.948391 2.210481 6.246462 2.818072 1.107653 5.781026 5.322829 3.522728 2.695540 6.945022 7.461818 2.614365 3.839382 1.805809 0.000000 3.919945 4.901553 3.778025 2.975329 4.550405 5.179653 2.129946 3.364356 2.686021 6.391655 2.210477 5.373852 5.941249 1.107154 2.784768 7.331702 7.401520 3.521748 2.733681 4.894116 6.042045 6.890586 5.590796 0.000000 5.687113 5.233159 5.436663 3.621193 6.145126 6.669422 2.053017 4.019195 4.042822 7.756825 2.208038 6.733574 7.252328 1.102006 3.507393 8.862079 8.552462 2.779581 2.804521 6.042086 7.374863 8.182373 6.687905 1.808025 0.000000 4.470686 5.217748 4.803808 3.634541 6.422159 5.227299 4.005647 2.050621 4.256027 7.459638 2.206844 7.194968 6.288097 3.505490 1.102280 8.243116 8.528915 2.756084 2.826177 6.890644 8.182379 6.754982 5.972957 3.826837 4.373845 0.000000 2.825308 4.982441 3.278931 3.071827 4.818800 4.141602 3.461063 2.133327 2.948617 6.246449 2.210481 5.781031 5.322815 2.818084 1.107653 6.944964 7.461835 3.522729 2.695518 5.590853 6.687901 5.972942 5.171476 2.614369 3.839387 1.805810 0.000000 5.807905 6.993392 4.487481 6.917881 3.368090 4.082937 8.031725 7.767353 5.564206 2.195895 9.288498 2.792073 3.517401 8.573003 8.417191 1.105603 2.809081 10.423794 10.042231 3.808125 2.567003 3.786488 4.375792 7.869002 9.387732 9.145454 7.750332 0.000000 5.833178 6.616103 4.513716 6.728939 4.040414 3.453039 8.125369 7.313189 5.640015 2.194077 9.203165 3.514075 2.803614 8.736633 8.110865 1.105445 2.794878 10.224913 10.053351 4.374376 3.797499 2.554051 3.798354 8.163839 9.667669 8.673900 7.528849 1.789017 0.000000 4.294879 6.513452 3.255655 6.090392 2.704132 2.758743 7.309012 6.607592 4.689877 2.204128 8.147465 2.825348 2.820574 7.662499 7.121801 1.103222 3.520518 9.344665 8.803374 3.848767 3.136172 3.083135 3.860256 6.940695 8.583643 7.747826 6.374240 1.786631 1.788280 0.000000 6.758758 4.157784 4.743303 5.073244 4.159103 4.146157 6.203803 6.354486 4.583703 2.214354 8.149334 2.748331 2.746922 7.323975 7.494840 3.525081 1.106201 8.817997 9.363235 2.512796 3.164434 3.207534 2.477295 7.066923 8.025256 8.271548 7.315982 3.826376 3.818487 4.386673 0.000000 7.072576 5.361304 5.227614 6.196710 4.714898 4.180591 7.552315 7.162933 5.579033 2.198618 9.191518 3.480645 2.745127 8.553699 8.292644 2.805095 1.105314 9.930161 10.336727 3.756721 3.820963 2.623563 3.023952 8.220009 9.371505 8.938951 8.006189 3.169026 2.594484 3.818230 1.788984 0.000000 7.071986 5.834844 5.223745 6.422126 4.170046 4.726132 7.475114 7.646814 5.523966 2.198926 9.302311 2.761588 3.476007 8.412182 8.615809 2.796936 1.105279 10.159543 10.352516 3.093807 2.608839 3.832175 3.731238 7.953134 9.108749 9.419788 8.238132 2.601142 3.135888 3.818140 1.791168 1.783183 0.000000 6.513160 4.294795 6.090321 3.255639 7.309000 6.607655 2.704131 2.758798 4.689941 8.147544 2.204129 7.662573 7.121870 2.825359 2.820574 9.344706 8.803508 1.103221 3.520516 6.940813 8.583726 7.747890 6.374326 3.848774 3.136203 3.083108 3.860264 10.131765 9.859559 9.150250 8.182520 9.327916 9.638331 0.000000 6.993057 5.807819 6.917781 4.487462 8.031665 7.767380 3.368066 4.082979 5.564296 9.288531 2.195896 8.573029 8.417221 2.792071 3.517403 10.423784 10.042320 1.105603 2.809088 7.869077 9.387764 9.145484 7.750379 3.808128 2.567014 3.786483 4.375793 11.128453 11.055618 10.131712 9.450247 10.679827 10.780827 1.786630 0.000000 6.615783 5.833119 6.728862 4.513718 8.125326 7.313233 4.040408 3.453100 5.640134 9.203212 2.194074 8.736674 8.110915 3.514074 2.803618 10.224913 10.053454 1.105445 2.794864 8.163931 9.667708 8.673951 7.528922 4.374373 3.797507 2.554043 3.798347 11.055625 10.725921 9.859517 9.558892 10.547983 10.907475 1.788281 1.789017 0.000000 4.157420 6.758772 5.073126 4.743332 6.203678 6.354423 4.159107 4.146146 4.583902 8.149260 2.214355 7.323912 7.494776 2.748333 2.746914 8.817868 9.363199 3.525081 1.106202 7.066920 8.025182 8.271488 7.315937 2.512802 3.164425 3.207548 2.477271 9.450124 9.558754 8.182355 9.167179 10.063512 9.986934 4.386675 3.826383 3.818475 0.000000 5.360958 7.072555 6.196610 5.227631 7.552217 7.162905 4.714894 4.180604 5.579216 9.191481 2.198618 8.553669 8.292616 3.480645 2.745121 9.930067 10.336733 2.805091 1.105315 8.220038 9.371464 8.938926 8.006184 3.756725 3.820960 2.623577 3.023927 10.679739 10.547881 9.327785 10.063556 10.927496 11.081034 3.818222 3.169032 2.594466 1.788985 0.000000 5.834477 7.071961 6.422005 5.223756 7.474999 7.646779 4.170039 4.726143 5.524127 9.302270 2.198925 8.412143 8.615776 2.761587 3.476001 10.159448 10.352522 2.796936 1.105280 7.953153 9.108704 9.419758 8.238119 3.093813 2.608833 3.832182 3.731220 10.780738 10.907376 9.638194 9.986978 11.081035 10.983857 3.818144 2.601152 3.135873 1.791166 1.783181 0.000000 0.4439552 0.1861564 0.1493970 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= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 69090 LenC2= 12341 LenP2D= 36233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.09D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2245.84818198805 -2245.97461087250 -0.126428884457 -2246.40169532513 -0.427084452625 -2246.39858168600 0.003113639133 -2246.45841092080 -0.059829234806 -2246.45939604841 -0.000985127603 -2246.45955186810 -0.000155819695 -2246.45958389352 -0.000032025421 -2246.46001520611 -0.000431312585 -2246.46001770644 -0.000002500337 -2246.46001810852 -0.000000402073 -2246.46001937381 -0.000001265293 -2246.46001941735 -0.000000043539 -2246.46001941891 -0.000000001561 -2246.46001941918 -0.000000000267 -2246.46001941918 -0.000000000005 -2246.46001941910 0.000000000081 -2246.46001942 17 2.240891959933e+03 -1.009928628727e+04 3.216995078166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58022727e-04 -2.76982031e+00 8.21820561e-04 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 16 16 15 15 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 -0.012786887 0.030093116 0.032789827 0.012790255 0.030080595 -0.032819522 0.000101618 0.036097918 0.040806424 -0.000064896 0.036105153 -0.040790483 0.006527798 -0.027710536 0.042447273 0.021269364 0.042708371 -0.018268173 -0.006559948 -0.027802255 -0.042454402 -0.021266989 0.042731285 0.018247361 -0.000007720 -0.061348222 0.000015392 0.013037506 -0.000666026 0.000268986 -0.013016628 -0.000708474 -0.000326963 0.014653393 -0.021432946 -0.020829538 0.014816647 -0.020481687 -0.020817411 -0.014691634 -0.021452252 0.020833186 -0.014826517 -0.020449139 0.020846840 -0.000077934 0.001857026 0.002466259 -0.005134148 -0.000657739 -0.001090833 0.000142949 0.001862439 -0.002515453 0.005120054 -0.000613338 0.001064269 -0.004545211 -0.005129820 -0.007628203 0.002435902 -0.000621393 0.005435274 0.002474533 0.004982905 0.000266112 -0.004926444 -0.005400480 -0.007204905 0.004539548 -0.005117226 0.007624137 -0.002405036 -0.000580809 -0.005402046 -0.002480830 0.004992675 -0.000268993 0.004947865 -0.005401673 0.007211158 0.002840006 -0.004986023 0.002968231 0.003464969 0.002798529 -0.004310824 -0.002641938 0.003683536 0.003566530 -0.004440584 -0.003958658 -0.005121439 0.003897650 0.003299190 -0.002907443 0.003336441 -0.003784831 0.003408510 0.002605980 0.003635989 -0.003524154 -0.002832700 -0.004979989 -0.002964323 -0.003506876 0.002837540 0.004326906 0.004473689 -0.003971282 0.005152987 -0.003906050 0.003289530 0.002908130 -0.003357197 -0.003800999 -0.003408682 0.061348222 0.016084203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2246.52862005869 -2246.52872535624 -0.000105297546 -2246.52872228149 0.000003074749 -2246.52886398976 -0.000141708273 -2246.52886651951 -0.000002529755 -2246.52886596796 0.000000551552 -2246.52886668350 -0.000000715539 -2246.52886674709 -0.000000063590 -2246.52886674908 -0.000000001989 -2246.52886674976 -0.000000000676 -2246.52886674977 -0.000000000014 -2246.52886674984 -0.000000000075 -2246.52886675 12 2.238501074222e+03 -9.927028517408e+03 3.132792493787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.080000 -88.079997 -76.530543 -76.530542 -18.814200 -18.811590 -18.811589 -18.811422 -18.811421 -9.970787 -9.970785 -9.968336 -9.968333 -9.943899 -9.943898 -9.908572 -9.908572 -9.895890 -9.895890 -7.680850 -7.680847 -6.498748 -6.498723 -5.707899 -5.707897 -5.693054 -5.693051 -5.692895 -5.692893 -4.715378 -4.715370 -4.714946 -4.714943 -4.714570 -4.714566 -0.999060 -0.983790 -0.940999 -0.940649 -0.930038 -0.774412 -0.770364 -0.714331 -0.695041 -0.641833 -0.641779 -0.636928 -0.636761 -0.633915 -0.632587 -0.591547 -0.553397 -0.526132 -0.482587 -0.476310 -0.472503 -0.466347 -0.448478 -0.447874 -0.436297 -0.432011 -0.414505 -0.414250 -0.394747 -0.394026 -0.379292 -0.379282 -0.372664 -0.371976 -0.358952 -0.357447 -0.347963 -0.343925 -0.342843 -0.338491 -0.337023 -0.326021 -0.324841 -0.309230 -0.308984 -0.299065 -0.294125 -0.289952 -0.276732 -0.274768 -0.258119 -0.257970 -0.234342 -0.231418 -0.229511 -0.221974 -0.113597 -0.079020 -0.041797 -0.038813 -0.026464 0.011195 0.013610 0.047660 0.052004 0.054449 0.070047 0.074769 0.080108 0.084016 0.101345 0.103224 0.112213 0.112857 0.117563 0.119014 0.125885 0.126642 0.138230 0.141132 0.142514 0.144683 0.151698 0.151929 0.170552 0.170752 0.178841 0.181312 0.188903 0.190477 0.192706 0.193997 0.202521 0.211476 0.213645 0.215530 0.254026 0.254105 0.257866 0.258364 0.290818 0.293422 0.293477 0.294887 0.295101 0.315635 0.320344 0.329321 0.330922 0.347667 0.360619 0.362453 0.365772 0.373557 0.381736 0.381774 0.387716 0.392761 0.396982 0.404242 0.410493 0.427843 0.447989 0.454067 0.471675 0.475242 0.477386 0.479142 0.488604 0.496258 0.503920 0.506497 0.532862 0.546804 0.556665 0.577110 0.583783 0.592030 0.611022 0.611566 0.663817 0.670826 0.703708 0.711137 0.763612 0.766991 0.780416 0.807352 0.812533 0.824391 0.844595 0.879761 0.891898 0.919629 0.924618 0.939809 0.947171 0.947748 0.956687 0.970050 0.980105 0.987632 0.999681 1.011287 1.038072 1.040045 1.052364 1.064367 1.070052 1.075639 1.097647 1.117581 1.123112 1.123377 1.132642 1.154235 1.155291 1.191365 1.201184 1.206126 1.207858 1.232197 1.252858 1.261851 1.289375 1.291100 1.353528 1.457387 1.577424 1.581756 1.727933 1.766188 4.566401 4.610798 4.612595 4.635440 4.669435 4.694471 5.109971 5.110873 5.142761 5.147942 5.215817 5.218280 6.124724 6.220176 7.299632 7.299891 22.440666 22.450325 22.564172 22.567837 22.605928 22.612051 22.629578 22.631962 22.646590 22.650290 41.394254 41.433828 41.442380 41.527694 41.554002 166.454468 166.564498 191.485718 191.487050 121.096167 121.096167 106.133292 106.133484 29.117897 29.117102 29.117385 29.117217 29.117429 15.958198 15.958245 15.957703 15.958023 15.959671 15.959752 15.956435 15.956473 15.956425 15.956426 18.392529 18.392529 15.610889 15.610908 17.447015 17.447015 17.469708 17.469710 17.470253 17.470254 14.678117 14.678720 14.678628 14.678852 14.673745 14.673899 2.423605 2.462555 2.719861 2.725293 2.780961 1.509621 1.502591 2.166189 2.257768 1.669816 1.666546 1.363422 1.331704 1.725547 1.837991 2.247497 1.952986 1.661471 1.662404 1.780866 1.717868 1.556760 1.473821 1.297024 1.139122 1.159968 1.476382 1.426831 1.469367 1.553430 1.382725 1.407500 2.057573 1.767171 1.252521 1.157751 1.763070 1.425561 1.402162 1.322767 1.409361 1.620054 1.575927 1.676672 1.572171 2.167364 2.095011 1.917705 2.137580 2.057716 2.217375 2.238802 1.852221 1.804922 1.827880 1.955445 3.320653 3.195686 2.491690 2.655589 2.577238 2.580237 2.486602 2.109493 2.202378 2.115434 1.279125 1.976156 2.340623 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74115 1.22720 0.97914 1.00840 1.09279 0.91845 1.80091 1.80459 1.78741 0.21112 0.21059 0.21335 0.72164 0.76763 0.55050 0.80150 0.88692 0.47104 0.74115 1.22720 0.97914 1.00840 1.09279 0.91844 1.80092 1.80459 1.78741 0.21112 0.21058 0.21335 0.72166 0.76767 0.55044 0.80155 0.88699 0.47092 0.74237 1.22714 0.95577 1.02511 1.05850 0.41672 1.82818 1.82687 1.83033 0.16576 0.16649 0.16361 0.53361 0.51413 0.58356 0.34397 0.32983 0.31540 0.74237 1.22714 0.95577 1.02511 1.05850 0.41672 1.82817 1.82687 1.83033 0.16576 0.16649 0.16361 0.53360 0.51412 0.58358 0.34397 0.32984 0.31539 1.13253 0.85922 0.95035 0.95166 1.11024 1.15405 1.10881 0.38141 0.41990 0.37255 1.13252 0.85923 0.94897 0.95163 1.14978 1.10631 1.11801 0.40836 0.40875 0.35893 1.13253 0.85922 0.95035 0.95166 1.11024 1.15406 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0.50998 0.24468 0.51298 0.24674 0.51254 0.24837 0.50774 0.24148 0.50998 0.24468 0.51298 0.24674 0.51254 0.24837 0.50773 0.24148 0.50987 0.27959 0.50991 0.27960 0.50794 0.24383 0.50877 0.26318 0.50862 0.26637 0.50876 0.26791 0.50794 0.24383 0.50987 0.27958 0.50991 0.27960 0.50877 0.26318 0.50862 0.26637 0.50876 0.26791 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 S S P P 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 -0.194340 -0.194326 0.972645 0.972638 -0.440721 -0.442490 -0.440719 -0.442498 -0.746669 0.230134 0.230129 -0.339106 -0.347669 -0.339109 -0.347666 -0.672170 -0.714089 -0.672169 -0.714089 0.245343 0.240280 0.239089 0.250786 0.245338 0.240283 0.239089 0.250790 0.210542 0.210487 0.248233 0.228053 0.225002 0.223327 0.248232 0.210542 0.210486 0.228054 0.225002 0.223327 0.00000 1.92323143e-05 -4.05670418e-01 1.76283864e-04 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-0.000022172 -0.000013148 -0.000010494 -0.000006198 326.1815219999999 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,10,11,5,6,7,8,9,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19)/CRV:16.4,17.4,18.1,19.1/rA:39S1S1P4P4OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s3s4;;;s5s10;s6s10;s7s11;s8s11;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000077714 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C10H20O5P2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.1815219999999 0 1 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,10,11,5,6,7,8,9,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19)/CRV:16.4,17.4,18.1,19.1/rA:39S1S1P4P4OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s3s4;;;s5s10;s6s10;s7s11;s8s11;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21294.inp" -scrdir="/scratch/" chk=000077714-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077714 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 32 32 31 31 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 31.9720718 31.9720718 30.9737634 30.9737634 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 0 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000037 0.037466 0.011009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.060715e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2309.2060562578 262 584 262 91 91 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 39 39 39 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 0 326.1815219999999 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,10,11,5,6,7,8,9,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19)/CRV:16.4,17.4,18.1,19.1/rA:39S1S1P4P4OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s3s4;;;s5s10;s6s10;s7s11;s8s11;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.162859 0.000000 2.039577 4.529913 0.000000 4.529783 2.039576 3.294918 0.000000 3.187072 5.208229 1.726777 4.316581 0.000000 3.190129 4.306283 1.728242 3.720513 2.720573 0.000000 5.207991 3.187062 4.316517 1.726777 5.084065 5.197892 0.000000 4.306006 3.190130 3.720402 1.728238 5.197834 3.955374 2.720584 0.000000 3.223147 3.223104 1.747936 1.747941 2.634800 2.757492 2.634834 2.757515 0.000000 5.006946 4.808567 3.182672 4.907176 2.539031 2.553912 6.161376 5.851811 3.821448 0.000000 4.808230 5.006922 4.907075 3.182682 6.161307 5.851814 2.539026 2.553929 3.821592 7.583822 0.000000 4.548680 4.744649 2.727408 4.461929 1.503415 3.016486 5.353723 5.634025 3.107695 1.551510 6.904929 0.000000 4.567437 3.894038 2.760315 4.011444 3.035470 1.507932 5.531303 4.670775 3.271565 1.550853 6.716809 2.533620 0.000000 4.744330 4.548672 4.461817 2.727416 5.353650 5.634021 1.503413 3.016486 3.107805 6.904924 1.551508 5.994189 6.297726 0.000000 3.893738 4.567445 4.011366 2.760342 5.531253 4.670783 3.035475 1.507935 3.271721 6.716809 1.550852 6.297737 5.673953 2.533618 0.000000 5.147339 6.254843 3.762176 6.165054 3.021423 3.077099 7.422510 6.877483 4.899508 1.547044 8.557566 2.549359 2.552335 7.974142 7.578537 0.000000 6.504626 4.944728 4.588482 5.600280 3.866438 3.871786 6.811047 6.732069 4.838885 1.551215 8.556083 2.502598 2.496316 7.786128 7.780890 2.550873 0.000000 6.254520 5.147272 6.164967 3.762169 7.422465 6.877520 3.021412 3.077147 4.899610 8.557609 1.547043 7.974181 7.578577 2.549361 2.552337 9.654317 9.358532 0.000000 4.944364 6.504611 5.600166 4.588497 6.810940 6.732032 3.866434 3.871789 4.839061 8.556040 1.551213 7.786092 7.780854 2.502597 2.496307 9.358436 9.667499 2.550870 0.000000 4.901534 3.920267 2.975315 3.778160 2.129942 3.364387 4.550515 5.179703 2.685890 2.210478 6.391711 1.107152 2.784778 5.373898 5.941308 3.521745 2.733677 7.331790 7.401542 0.000000 5.233172 5.687446 3.621186 5.436783 2.053016 4.019179 6.145214 6.669429 4.042735 2.208036 7.756829 1.102006 3.507392 6.733581 7.252334 2.779566 2.804526 8.862121 8.552418 1.808028 0.000000 5.217776 4.470947 3.634535 4.803867 4.005655 2.050623 6.422199 5.227287 4.255880 2.206844 7.459636 3.505492 1.102280 7.194955 6.288095 2.756095 2.826169 8.243154 8.528880 3.826840 4.373843 0.000000 4.982371 2.825612 3.071757 3.278991 3.461029 2.133339 4.818846 4.141610 2.948391 2.210481 6.246462 2.818072 1.107653 5.781026 5.322828 3.522728 2.695540 6.945022 7.461817 2.614365 3.839382 1.805808 0.000000 3.919944 4.901553 3.778025 2.975329 4.550405 5.179654 2.129947 3.364356 2.686021 6.391656 2.210476 5.373852 5.941249 1.107153 2.784767 7.331702 7.401520 3.521747 2.733681 4.894117 6.042046 6.890586 5.590796 0.000000 5.687113 5.233159 5.436664 3.621193 6.145126 6.669423 2.053017 4.019196 4.042823 7.756826 2.208039 6.733575 7.252328 1.102007 3.507393 8.862079 8.552463 2.779581 2.804522 6.042087 7.374864 8.182373 6.687905 1.808025 0.000000 4.470686 5.217748 4.803808 3.634541 6.422159 5.227299 4.005647 2.050620 4.256028 7.459638 2.206845 7.194968 6.288097 3.505490 1.102281 8.243116 8.528915 2.756083 2.826177 6.890645 8.182380 6.754982 5.972957 3.826838 4.373846 0.000000 2.825308 4.982441 3.278931 3.071827 4.818800 4.141603 3.461063 2.133327 2.948618 6.246449 2.210481 5.781032 5.322815 2.818084 1.107653 6.944964 7.461835 3.522728 2.695517 5.590854 6.687902 5.972942 5.171476 2.614369 3.839387 1.805811 0.000000 5.807905 6.993393 4.487481 6.917881 3.368090 4.082937 8.031725 7.767354 5.564207 2.195895 9.288499 2.792074 3.517401 8.573003 8.417191 1.105603 2.809081 10.423794 10.042231 3.808125 2.567003 3.786488 4.375792 7.869003 9.387733 9.145454 7.750332 0.000000 5.833178 6.616103 4.513715 6.728939 4.040414 3.453038 8.125368 7.313190 5.640014 2.194077 9.203165 3.514075 2.803614 8.736633 8.110865 1.105444 2.794879 10.224913 10.053351 4.374375 3.797499 2.554051 3.798354 8.163839 9.667669 8.673900 7.528849 1.789016 0.000000 4.294880 6.513452 3.255655 6.090392 2.704133 2.758743 7.309012 6.607592 4.689877 2.204127 8.147465 2.825349 2.820573 7.662499 7.121801 1.103221 3.520518 9.344665 8.803374 3.848766 3.136173 3.083135 3.860256 6.940695 8.583644 7.747827 6.374241 1.786631 1.788279 0.000000 6.758758 4.157784 4.743304 5.073243 4.159103 4.146157 6.203803 6.354486 4.583703 2.214354 8.149334 2.748331 2.746922 7.323975 7.494839 3.525081 1.106201 8.817996 9.363235 2.512796 3.164434 3.207533 2.477294 7.066923 8.025257 8.271548 7.315983 3.826376 3.818487 4.386673 0.000000 7.072576 5.361304 5.227614 6.196710 4.714898 4.180591 7.552314 7.162933 5.579032 2.198618 9.191518 3.480645 2.745127 8.553698 8.292643 2.805096 1.105314 9.930160 10.336726 3.756721 3.820963 2.623563 3.023951 8.220008 9.371505 8.938951 8.006189 3.169025 2.594485 3.818229 1.788984 0.000000 7.071986 5.834844 5.223745 6.422126 4.170046 4.726132 7.475114 7.646815 5.523966 2.198926 9.302311 2.761587 3.476008 8.412182 8.615809 2.796936 1.105279 10.159543 10.352516 3.093806 2.608838 3.832175 3.731238 7.953134 9.108749 9.419788 8.238132 2.601142 3.135888 3.818140 1.791168 1.783183 0.000000 6.513160 4.294794 6.090321 3.255639 7.309000 6.607655 2.704130 2.758798 4.689941 8.147543 2.204129 7.662573 7.121870 2.825360 2.820574 9.344706 8.803508 1.103222 3.520517 6.940814 8.583726 7.747889 6.374326 3.848774 3.136203 3.083108 3.860264 10.131765 9.859559 9.150250 8.182520 9.327915 9.638331 0.000000 6.993056 5.807819 6.917782 4.487462 8.031665 7.767381 3.368066 4.082979 5.564297 9.288531 2.195896 8.573030 8.417221 2.792072 3.517403 10.423784 10.042320 1.105603 2.809088 7.869078 9.387764 9.145484 7.750379 3.808129 2.567015 3.786483 4.375793 11.128454 11.055618 10.131713 9.450247 10.679827 10.780828 1.786630 0.000000 6.615783 5.833119 6.728862 4.513719 8.125326 7.313233 4.040408 3.453100 5.640134 9.203212 2.194074 8.736675 8.110915 3.514075 2.803619 10.224913 10.053455 1.105445 2.794864 8.163932 9.667709 8.673951 7.528922 4.374373 3.797507 2.554043 3.798348 11.055626 10.725921 9.859518 9.558892 10.547983 10.907475 1.788282 1.789017 0.000000 4.157420 6.758772 5.073126 4.743332 6.203678 6.354423 4.159107 4.146145 4.583901 8.149260 2.214355 7.323912 7.494776 2.748333 2.746914 8.817868 9.363199 3.525081 1.106202 7.066920 8.025182 8.271487 7.315937 2.512802 3.164426 3.207548 2.477271 9.450125 9.558754 8.182355 9.167179 10.063511 9.986934 4.386675 3.826383 3.818476 0.000000 5.360958 7.072556 6.196611 5.227631 7.552217 7.162905 4.714894 4.180604 5.579217 9.191482 2.198619 8.553670 8.292616 3.480646 2.745122 9.930068 10.336734 2.805091 1.105315 8.220039 9.371466 8.938926 8.006184 3.756725 3.820961 2.623577 3.023927 10.679740 10.547881 9.327785 10.063557 10.927496 11.081034 3.818223 3.169032 2.594466 1.788986 0.000000 5.834476 7.071960 6.422005 5.223755 7.474999 7.646780 4.170039 4.726143 5.524127 9.302270 2.198924 8.412143 8.615776 2.761587 3.476001 10.159448 10.352522 2.796935 1.105280 7.953154 9.108704 9.419757 8.238118 3.093812 2.608832 3.832183 3.731219 10.780739 10.907376 9.638194 9.986978 11.081035 10.983857 3.818144 2.601152 3.135873 1.791167 1.783182 0.000000 C10H20O5P2S2 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 0 326.1815219999999 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,10,11,5,6,7,8,9,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(16,17)(18,19)/CRV:16.4,17.4,18.1,19.1/rA:39S1S1P4P4OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s3s4;;;s5s10;s6s10;s7s11;s8s11;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4439552 0.1861564 0.1493970 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= 14535 NPrTT= 69090 LenC2= 12341 LenP2D= 36233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.09D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2245.91082338146 -2246.13191453194 -0.221091150479 -2246.44798736414 -0.316072832195 -2246.41943229396 0.028555070172 -2246.52280875823 -0.103376464265 -2246.52807506113 -0.005266302905 -2246.52846921439 -0.000394153252 -2246.52874732657 -0.000278112188 -2246.52875622756 -0.000008900982 -2246.52875835724 -0.000002129688 -2246.52882148592 -0.000063128673 -2246.52882436419 -0.000002878269 -2246.52882412427 0.000000239914 -2246.52882441818 -0.000000293910 -2246.52882443485 -0.000000016671 -2246.52882443577 -0.000000000913 -2246.52882443600 -0.000000000231 -2246.52882443602 -0.000000000020 -2246.52882443619 -0.000000000171 -2246.52882444 19 2.238501246302e+03 -9.927028769571e+03 3.132792642575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.57D+02 8.86D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 9.92D+01 1.59D+00. 117 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 5.18D-01 1.06D-01. 117 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 2.53D-04 1.84D-03. 76 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 3.88D-08 1.68D-05. 11 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 4.65D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.10D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.11D-14 Solved reduced A of dimension 558 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.269 -29.490 230.503 -0.001 -0.001 146.883 353.189 -87.404 497.266 -0.003 -0.001 293.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4604.300S 2017-06-17T23:14:48.000+02:00 -88.07999 -88.07999 -76.53054 -76.53054 -18.81420 -18.81159 -18.81159 -18.81142 -18.81142 -9.97079 -9.97079 -9.96834 -9.96833 -9.94390 -9.94390 -9.90857 -9.90857 -9.89589 -9.89589 -7.68085 -7.68084 -6.49875 -6.49872 -5.70790 -5.70789 -5.69305 -5.69305 -5.69289 -5.69289 -4.71538 -4.71537 -4.71494 -4.71494 -4.71457 -4.71456 -0.99906 -0.98379 -0.94100 -0.94065 -0.93004 -0.77441 -0.77036 -0.71433 -0.69504 -0.64183 -0.64178 -0.63693 -0.63676 -0.63392 -0.63259 -0.59155 -0.55340 -0.52613 -0.48259 -0.47631 -0.47250 -0.46635 -0.44848 -0.44787 -0.43630 -0.43201 -0.41450 -0.41425 -0.39475 -0.39403 -0.37929 -0.37928 -0.37266 -0.37197 -0.35895 -0.35745 -0.34796 -0.34393 -0.34284 -0.33849 -0.33702 -0.32602 -0.32484 -0.30923 -0.30898 -0.29906 -0.29413 -0.28995 -0.27673 -0.27477 -0.25812 -0.25797 -0.23434 -0.23142 -0.22951 -0.22197 -0.11360 -0.07902 -0.04179 -0.03881 -0.02646 0.01120 0.01361 0.04766 0.05200 0.05445 0.07005 0.07477 0.08011 0.08402 0.10134 0.10322 0.11221 0.11286 0.11756 0.11901 0.12588 0.12664 0.13823 0.14113 0.14251 0.14468 0.15170 0.15193 0.17055 0.17075 0.17884 0.18131 0.18890 0.19048 0.19271 0.19400 0.20252 0.21148 0.21364 0.21553 0.25403 0.25411 0.25787 0.25836 0.29083 0.29342 0.29348 0.29489 0.29510 0.31564 0.32035 0.32932 0.33092 0.34767 0.36062 0.36246 0.36577 0.37356 0.38174 0.38177 0.38772 0.39276 0.39698 0.40424 0.41050 0.42785 0.44799 0.45407 0.47167 0.47524 0.47739 0.47914 0.48861 0.49626 0.50392 0.50650 0.53287 0.54682 0.55668 0.57712 0.58379 0.59203 0.61103 0.61157 0.66383 0.67083 0.70371 0.71114 0.76361 0.76699 0.78042 0.80735 0.81253 0.82439 0.84460 0.87976 0.89189 0.91963 0.92462 0.93981 0.94717 0.94775 0.95669 0.97005 0.98010 0.98763 0.99968 1.01129 1.03807 1.04004 1.05237 1.06437 1.07005 1.07564 1.09765 1.11758 1.12311 1.12338 1.13265 1.15424 1.15529 1.19136 1.20118 1.20613 1.20786 1.23220 1.25286 1.26185 1.28937 1.29110 1.35353 1.45739 1.57742 1.58176 1.72793 1.76619 4.56641 4.61080 4.61260 4.63544 4.66944 4.69448 5.10998 5.11088 5.14277 5.14795 5.21582 5.21828 6.12472 6.22018 7.29964 7.29989 22.44067 22.45032 22.56417 22.56784 22.60593 22.61205 22.62958 22.63196 22.64659 22.65029 41.39426 41.43383 41.44238 41.52769 41.55400 166.45447 166.56450 191.48572 191.48706 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 S S P P 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 -0.194389 -0.194376 0.972749 0.972742 -0.440733 -0.442516 -0.440731 -0.442523 -0.746704 0.230138 0.230135 -0.339102 -0.347652 -0.339105 -0.347651 -0.672182 -0.714089 -0.672182 -0.714089 0.245340 0.240277 0.239085 0.250779 0.245335 0.240279 0.239084 0.250782 0.210544 0.210490 0.248233 0.228053 0.225001 0.223329 0.248232 0.210545 0.210489 0.228054 0.225001 0.223328 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 S S P P O O O O O C C C C C C C C C C -0.194389 -0.194376 0.972749 0.972742 -0.440733 -0.442516 -0.440731 -0.442523 -0.746704 0.230138 0.230135 0.146514 0.142212 0.146509 0.142216 -0.002915 -0.037706 -0.002915 -0.037705 0.00000 -3.42763150e-05 -9.90237060e-05 4.05648850e-01 2.41268773e+02 -2.94901624e+01 2.30502999e+02 -7.72380443e-04 -6.30596866e-04 1.46882913e+02 -0.0023 -0.0020 -0.0019 2.7621 3.0391 13.1383 16.3037 42.7847 43.7717 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8798 42.6597 43.5846 63.6613 66.7710 103.2114 110.5533 120.8648 155.0775 162.4377 169.9427 174.9086 182.2857 184.7590 206.5719 216.5305 217.1444 246.8201 260.3652 275.4114 276.5308 286.2056 299.5711 327.8603 354.8806 369.0201 371.9311 384.7670 384.7800 396.6596 396.7115 434.8746 444.9440 445.0519 531.2851 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