Gaussian 09 GINC-KIMIK2026 CBGUSER 000240541 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:16,17,14,15,10,8,9,6,7,5,11,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:39OOO1O1CCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s3s11;s2s4s11;s1;s2;s14;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11369.inp" -scrdir="/scratch/" chk=000240541.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 000240541 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 6 7 11 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 12 13 29 16 30 31 17 32 33 34 35 36 37 38 39 1.3763 1.4643 1.3734 1.4649 1.2047 1.2056 1.5386 1.5407 1.5557 1.1204 1.5335 1.1119 1.1065 1.5353 1.1042 1.1099 1.5355 1.1064 1.1065 1.5354 1.1062 1.1067 1.1078 1.1053 1.5171 1.5175 1.1307 1.5138 1.1046 1.1056 1.5137 1.1055 1.1046 1.1007 1.0974 1.0965 1.1009 1.0966 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 6 6 6 7 7 11 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 5 5 5 12 12 13 1 1 3 2 2 4 1 1 1 16 16 30 2 2 2 17 17 32 14 14 14 34 34 35 15 15 15 37 37 38 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 14 15 7 11 18 11 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 13 29 13 29 29 3 11 11 4 11 11 16 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.2487 118.1043 110.3237 112.3361 108.7103 110.3244 108.4677 106.5231 110.4227 109.7552 110.7664 109.8049 110.4282 105.5528 110.3044 110.7563 109.6556 109.9826 109.5169 106.5484 111.1966 110.0916 109.5855 109.9456 109.8565 106.0338 111.27 109.6639 109.9661 109.8715 109.8513 106.0855 111.357 109.512 110.0456 109.5964 110.0119 106.1824 113.567 109.456 107.8062 110.6413 107.1692 107.9927 122.3298 107.2556 130.3878 122.8802 107.4449 129.6689 109.9469 108.4092 100.6184 112.7824 113.393 110.9187 109.9242 100.6302 108.4152 113.3981 112.76 110.944 111.1686 111.6442 111.4206 107.2519 107.3889 107.7478 111.2057 111.4525 111.6607 107.3544 107.2017 107.7409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 14 14 12 12 12 15 15 13 13 13 7 7 7 11 11 11 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 7 7 7 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 13 13 29 29 5 5 12 12 29 29 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 11 16 30 31 4 11 17 32 33 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 12 13 29 12 13 29 12 13 29 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 1 3 1 3 1 3 2 4 2 4 2 4 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 2.2918 -179.4109 -77.3413 46.3663 162.8059 1.1749 -178.0103 76.6937 -163.4511 -46.9755 58.2025 -62.9875 -179.147 -178.2507 60.5593 -55.6002 -60.6194 178.1906 62.0311 -58.0638 179.9379 62.6277 177.2303 55.232 -62.0782 60.9059 -61.0924 -178.4026 -59.6594 64.5332 -178.2379 63.887 -171.9204 -54.6915 -178.5819 -54.3893 62.8397 -56.5892 65.5138 -178.2349 64.5713 -173.3257 -57.0745 -179.4373 -57.3343 58.917 56.4217 178.1879 -65.5251 178.8757 -59.3581 56.9289 -64.3528 57.4134 173.7004 54.9439 -66.4304 177.2078 -67.2438 171.3819 55.0201 176.4316 55.0573 -61.3046 -54.9171 66.408 -177.2004 -176.5625 -55.2374 61.1542 67.0963 -171.5785 -55.187 -168.4401 9.6709 68.0117 -113.8773 -49.496 128.615 98.126 -80.985 -135.9867 44.9023 -18.9855 161.9034 68.6044 -51.1197 -171.6479 -52.5141 -172.2383 67.2335 -179.6441 60.6317 -59.8965 -68.6811 171.5685 51.0157 179.5641 59.8137 -60.7392 52.4139 -67.3365 172.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 234 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= 10731 NPrTT= 53724 LenC2= 9768 LenP2D= 31333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.42D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00282 0.00395 0.00438 0.00473 0.00487 0.00574 0.00585 0.00754 0.00821 0.01818 0.01842 0.01929 0.02250 0.03479 0.03679 0.03901 0.03932 0.04102 0.04431 0.04621 0.04648 0.04773 0.04820 0.04831 0.05169 0.05248 0.05351 0.05487 0.05508 0.05570 0.05613 0.05669 0.05740 0.05776 0.05853 0.05993 0.06375 0.06722 0.07981 0.08000 0.08032 0.08071 0.08110 0.08305 0.08460 0.11565 0.11679 0.12009 0.12083 0.13606 0.13763 0.13948 0.14579 0.15501 0.15936 0.15993 0.16022 0.16057 0.16214 0.17373 0.17585 0.20139 0.20431 0.21028 0.22949 0.24299 0.24684 0.25132 0.25340 0.26405 0.26973 0.27592 0.27702 0.27771 0.28117 0.28813 0.29082 0.29419 0.30518 0.30922 0.31029 0.31364 0.31497 0.32212 0.32590 0.32821 0.32910 0.32961 0.32970 0.32987 0.33015 0.33044 0.33089 0.33130 0.33171 0.33197 0.33328 0.33385 0.33713 0.33827 0.33971 0.34015 0.34149 0.34183 0.36201 0.36857 0.47897 0.49486 0.88257 1.01003 RFO step: Lambda=-8.02185510D-07. 1 2 3 0.00248822 0.00000519 0.00000000 0.00000276 0.00000011 0.00000011 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 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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.63587 2.82826 2.63900 2.83088 2.36229 2.36285 2.93026 2.93224 2.95786 2.09994 2.92500 2.08900 2.09388 2.92485 2.09619 2.09176 2.92422 2.09882 2.09237 2.92415 2.09262 2.09791 2.09632 2.09277 2.89564 2.89668 2.09179 2.89388 2.08591 2.08169 2.89354 2.08176 2.08646 2.08394 2.08558 2.08992 2.08399 2.08974 2.08565 2.03657 2.03107 1.93613 1.99071 1.87726 1.94425 1.87530 1.83232 1.93226 1.90551 1.92445 1.91799 1.91613 1.86636 1.93734 1.91909 1.90679 1.91981 1.90533 1.87428 1.94554 1.91013 1.91572 1.90369 1.92309 1.86379 1.94085 1.91682 1.90981 1.92480 1.90551 1.86440 1.93835 1.90444 1.92439 1.90443 1.92333 1.86733 2.00784 1.93612 1.88156 1.90387 1.86779 1.85956 2.15369 1.90131 2.22817 2.15828 1.91057 2.21412 1.93266 1.89161 1.80569 1.94579 1.95811 1.92418 1.93481 1.80391 1.89150 1.95832 1.94429 1.92525 1.93416 1.93639 1.91306 1.90289 1.88779 1.88832 1.93429 1.91366 1.93601 1.88683 1.90339 1.88841 0.05736 -3.08856 -1.52955 0.60987 2.65247 0.04001 -3.08051 1.47392 -2.70782 -0.66492 0.97994 -1.13377 3.10385 -3.09076 1.07871 -0.96685 -1.06630 3.10318 1.05761 -0.98205 -3.11039 1.11997 3.06328 0.93494 -1.11789 1.06538 -1.06295 -3.11578 -1.16743 1.00387 3.03368 1.04084 -3.07105 -1.04124 3.06526 -1.04663 0.98318 -0.97664 1.13076 -3.11231 1.12967 -3.04611 -1.00600 -3.10544 -0.99804 1.04207 0.97500 3.11042 -1.13146 3.10291 -1.04484 0.99646 -1.12789 1.00754 3.04884 0.97038 -1.12963 3.10748 -1.14079 3.04239 0.99631 3.10180 1.00179 -1.04428 -0.96693 1.13309 -3.10464 -3.09773 -0.99771 1.04774 1.14205 -3.04111 -0.99566 -2.82799 0.30905 1.26706 -1.87908 -0.73828 2.39876 1.26750 -1.85217 -2.78649 0.37703 -0.77584 2.38768 1.14292 -0.97361 -3.05796 -0.96464 -3.08117 1.11767 -3.13253 1.03413 -1.05022 -1.14744 3.05417 0.96956 3.12874 1.04716 -1.03746 0.96043 -1.12115 3.07742 -0.00001 -0.00002 0.00005 -0.00001 0.00006 0.00005 0.00007 -0.00009 0.00002 0.00000 -0.00005 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00003 0.00002 0.00002 0.00014 0.00013 -0.00009 -0.00009 0.00003 -0.00003 -0.00014 0.00000 0.00000 0.00003 0.00006 0.00003 0.00006 0.00002 0.00006 0.00004 0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00003 0.00000 -0.00004 -0.00001 0.00002 0.00005 -0.00018 0.00013 0.00008 -0.00006 -0.00002 -0.00004 0.00002 0.00005 0.00000 -0.00003 -0.00001 -0.00025 0.00014 0.00009 0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00008 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00002 -0.00003 -0.00003 -0.00001 -0.00006 -0.00002 -0.00002 -0.00005 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 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0.00010 -0.00008 0.00004 0.00020 -0.00003 0.00009 -0.00019 -0.00012 0.00020 -0.00017 0.00029 -0.00020 0.00010 -0.00024 0.00022 -0.00070 0.00047 0.00042 -0.00044 0.00001 -0.00061 0.00033 0.00078 -0.00009 -0.00010 -0.00024 -0.00119 0.00111 0.00034 0.00005 -0.00012 -0.00010 -0.00016 -0.00015 0.00089 -0.00056 -0.00020 0.00018 0.00009 0.00047 0.00004 -0.00029 -0.00059 0.00027 0.00089 0.00087 -0.00454 -0.00482 -0.00457 -0.00254 -0.00238 0.00255 0.00266 0.00324 0.00011 -0.00008 -0.00001 -0.00083 -0.00102 -0.00095 -0.00051 -0.00070 -0.00063 -0.00038 -0.00042 -0.00043 0.00018 0.00014 0.00014 0.00018 0.00014 0.00013 -0.00060 -0.00085 -0.00106 -0.00143 -0.00168 -0.00189 -0.00113 -0.00138 -0.00158 0.00020 0.00036 0.00044 0.00027 0.00042 0.00050 0.00023 0.00039 0.00047 0.00052 0.00033 0.00031 0.00064 0.00045 0.00043 0.00061 0.00043 0.00041 -0.00027 -0.00054 -0.00050 -0.00056 -0.00084 -0.00079 -0.00065 -0.00093 -0.00088 -0.00004 0.00030 0.00010 0.00019 0.00053 0.00033 0.00025 0.00059 0.00039 0.00412 0.00410 0.00436 0.00434 0.00468 0.00466 -0.00440 -0.00423 -0.00441 -0.00424 -0.00452 -0.00435 0.00027 0.00119 0.00049 0.00033 0.00125 0.00055 0.00079 0.00171 0.00101 -0.00047 -0.00047 -0.00113 -0.00112 -0.00112 -0.00178 -0.00094 -0.00094 -0.00160 2.63569 2.82814 2.63908 2.83074 2.36240 2.36278 2.93061 2.93176 2.95836 2.09976 2.92485 2.08899 2.09392 2.92473 2.09631 2.09188 2.92426 2.09894 2.09242 2.92404 2.09269 2.09802 2.09643 2.09288 2.89623 2.89715 2.09138 2.89361 2.08605 2.08155 2.89314 2.08170 2.08652 2.08416 2.08582 2.09000 2.08428 2.08983 2.08588 2.03673 2.03099 1.93580 1.99081 1.87764 1.94371 1.87577 1.83233 1.93243 1.90542 1.92443 1.91810 1.91595 1.86636 1.93742 1.91918 1.90668 1.91976 1.90531 1.87430 1.94547 1.91038 1.91546 1.90371 1.92308 1.86386 1.94074 1.91671 1.91004 1.92476 1.90561 1.86432 1.93839 1.90464 1.92437 1.90452 1.92314 1.86721 2.00804 1.93595 1.88185 1.90367 1.86788 1.85932 2.15391 1.90062 2.22865 2.15870 1.91013 2.21413 1.93205 1.89194 1.80646 1.94570 1.95801 1.92394 1.93362 1.80502 1.89183 1.95837 1.94416 1.92515 1.93400 1.93623 1.91396 1.90233 1.88759 1.88850 1.93438 1.91412 1.93606 1.88654 1.90280 1.88868 0.05825 -3.08768 -1.53410 0.60504 2.64790 0.03746 -3.08288 1.47647 -2.70516 -0.66168 0.98004 -1.13385 3.10384 -3.09159 1.07770 -0.96780 -1.06681 3.10248 1.05699 -0.98243 -3.11081 1.11954 3.06346 0.93508 -1.11775 1.06556 -1.06282 -3.11565 -1.16803 1.00302 3.03263 1.03940 -3.07273 -1.04313 3.06413 -1.04801 0.98159 -0.97644 1.13112 -3.11188 1.12994 -3.04569 -1.00550 -3.10521 -0.99765 1.04254 0.97551 3.11075 -1.13115 3.10356 -1.04439 0.99689 -1.12728 1.00796 3.04924 0.97011 -1.13018 3.10698 -1.14135 3.04155 0.99552 3.10115 1.00086 -1.04517 -0.96696 1.13339 -3.10454 -3.09754 -0.99719 1.04807 1.14230 -3.04053 -0.99527 -2.82386 0.31316 1.27142 -1.87475 -0.73360 2.40342 1.26310 -1.85640 -2.79090 0.37279 -0.78036 2.38333 1.14319 -0.97241 -3.05747 -0.96431 -3.07991 1.11822 -3.13174 1.03584 -1.04921 -1.14791 3.05370 0.96842 3.12761 1.04604 -1.03924 0.95949 -1.12209 3.07582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000039 0.009283 0.002489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.351252e-06 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 6 7 11 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 12 13 29 16 30 31 17 32 33 34 35 36 37 38 39 1.3948 1.4966 1.3965 1.498 1.2501 1.2504 1.5506 1.5517 1.5652 1.1112 1.5478 1.1055 1.108 1.5478 1.1093 1.1069 1.5474 1.1106 1.1072 1.5474 1.1074 1.1102 1.1093 1.1074 1.5323 1.5329 1.1069 1.5314 1.1038 1.1016 1.5312 1.1016 1.1041 1.1028 1.1036 1.1059 1.1028 1.1058 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 12 13 6 6 6 7 7 11 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 5 5 5 12 12 13 1 1 3 2 2 4 1 1 1 16 16 30 2 2 2 17 17 32 14 14 14 34 34 35 15 15 15 37 37 38 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 14 15 7 11 18 11 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 13 29 13 29 29 3 11 11 4 11 11 16 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 116.6867 116.3719 110.9322 114.0591 107.559 111.3973 107.4467 104.9842 110.7102 109.178 110.2627 109.8925 109.786 106.9343 111.0016 109.956 109.2512 109.9972 109.1671 107.3885 111.4711 109.4422 109.7627 109.0735 110.1851 106.7872 111.2024 109.8255 109.4238 110.2828 109.1779 106.8224 111.0593 109.1164 110.2596 109.1158 110.1987 106.9899 115.0409 110.9314 107.8053 109.0837 107.0162 106.5448 123.3973 108.9373 127.6649 123.6604 109.4674 126.8597 110.7335 108.3813 103.4582 111.4857 112.1913 110.2476 110.8566 103.3565 108.3747 112.2033 111.3996 110.3087 110.8194 110.9468 109.6104 109.0275 108.1624 108.1926 110.8264 109.6444 110.9254 108.1072 109.0565 108.1981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 14 14 12 12 12 15 15 13 13 13 7 7 7 11 11 11 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 7 7 7 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 13 13 29 29 5 5 12 12 29 29 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 11 16 30 31 4 11 17 32 33 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 12 13 29 12 13 29 12 13 29 10 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174.9913 55.5514 179.2633 59.9979 -59.4419 55.0285 -64.237 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:16,17,14,15,10,8,9,6,7,5,11,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:39OOO1O1CCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s3s11;s2s4s11;s1;s2;s14;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.635725 0.000000 2.262486 4.621627 0.000000 3.394769 2.266640 3.708636 0.000000 3.731250 3.225125 2.969878 3.233513 0.000000 4.386268 4.089781 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13234 0.85930 0.94650 0.89343 1.16859 1.04407 1.22967 0.36438 0.18802 0.43486 1.13235 0.85929 0.94956 0.88455 1.04406 1.21387 1.18274 0.21162 0.42553 0.34892 1.13243 0.85921 0.97152 0.83873 1.12374 1.24984 1.04515 0.29125 0.39280 0.29272 1.13243 0.85920 0.97268 0.83196 1.25264 1.05823 1.10619 0.39841 0.36472 0.22149 1.17434 0.81405 0.72091 0.59154 0.89712 0.82322 0.89208 0.10273 -0.01759 0.02845 1.17423 0.81419 0.71648 0.66084 0.93974 0.87560 0.86502 0.24654 0.07421 0.11348 1.17427 0.81418 0.72081 0.64417 0.88906 0.87260 0.90867 0.16130 0.07138 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0.51162 0.26099 0.51495 0.26343 0.51511 0.26451 0.51147 0.26173 0.50887 0.23379 0.51077 0.26122 0.51076 0.26655 0.50880 0.23229 0.51074 0.26612 0.51077 0.26218 0.6382 -0.9131 2.1749 2.4436 -91.8807 -95.9715 -107.2177 3.7433 1.0710 -0.5922 6.4760 2.3852 -8.8611 3.7433 1.0710 -0.5922 55.8028 -70.1070 -31.5099 -5.5729 -48.9802 4.2474 5.4710 -10.4772 -13.0114 -7.0821 -2684.7856 -3024.5862 -555.2657 -14.0835 -11.5947 42.2316 83.1588 -28.9068 65.9926 -903.2734 -586.1394 -615.0659 10.6396 11.2829 0.1051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,14,15,10,8,9,6,7,5,11,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:39OOO1O1CCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s3s11;s2s4s11;s1;s2;s14;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.038363 0.000000 2.329768 4.700128 0.000000 3.217365 2.334370 3.555065 0.000000 3.784223 3.043291 3.011696 3.468106 0.000000 4.566732 3.746034 3.172198 3.518896 1.550624 0.000000 4.227669 4.400267 3.242311 4.845629 1.551673 2.555645 0.000000 6.008405 4.866493 4.460271 4.979078 2.549082 1.547843 2.982245 0.000000 5.757183 5.388087 4.512385 5.991202 2.554353 2.989769 1.547765 2.551433 0.000000 6.304976 5.812175 4.629640 6.023687 2.988055 2.558081 2.553895 1.547429 1.547396 0.000000 2.383446 2.393050 2.500309 2.492485 1.565233 2.614064 2.574840 3.969706 3.947029 4.470145 0.000000 1.394842 3.694897 1.250072 2.855508 2.613092 3.238593 3.116837 4.658478 4.577088 4.966893 1.532307 0.000000 2.979403 1.396500 3.431125 1.250365 2.552232 3.067942 3.929412 4.470812 5.102096 5.379903 1.532858 2.496697 0.000000 1.496650 5.460427 2.771519 4.255406 5.054254 5.631577 5.311588 7.053616 6.802662 7.249667 3.786187 2.461842 4.317930 0.000000 5.158717 1.498040 5.883245 2.771803 4.380664 4.759088 5.818494 5.786289 6.685678 6.937184 3.792276 4.936443 2.460256 6.463334 0.000000 2.491557 6.484882 3.347812 5.588876 5.612256 6.334605 5.440719 7.599100 6.874241 7.483761 4.552323 3.249710 5.434590 1.531376 7.644692 0.000000 6.162742 2.494395 6.378809 3.336084 4.632712 4.577458 6.136426 5.331534 6.717896 6.676497 4.488336 5.653119 3.218812 7.436707 1.531197 8.638917 0.000000 4.498534 2.665166 4.077863 3.792315 1.111239 2.163094 2.162517 2.767035 2.771250 3.330861 2.141083 3.508140 2.724790 5.883289 3.930547 6.470122 4.118063 0.000000 4.300074 4.423063 2.466167 3.648753 2.180061 1.105453 2.828653 2.186836 3.401546 2.842194 2.869654 2.926987 3.447640 5.119674 5.442339 5.785955 5.349569 3.079194 0.000000 4.762837 3.303797 3.662665 2.912017 2.195963 1.108035 3.519286 2.187393 3.993404 3.515454 2.837869 3.571156 2.690334 5.856259 4.031251 6.781031 3.664435 2.504544 1.778574 0.000000 4.185039 4.468161 3.759949 5.230951 2.193861 3.517779 1.109257 3.987842 2.190953 3.515251 2.768169 3.372960 4.180414 5.312546 5.943510 5.283991 6.473538 2.501810 3.837708 4.363283 0.000000 3.935079 5.016125 2.563680 4.988379 2.183012 2.823944 1.106914 3.385842 2.178493 2.826048 2.841063 2.795485 4.265955 4.761711 6.428261 4.759666 6.781473 3.080985 2.646851 3.836962 1.785944 0.000000 6.510813 4.661179 5.263882 5.217975 2.826143 2.184899 3.396039 1.110647 2.829560 2.179752 4.264045 5.242258 4.591126 7.694790 5.462468 8.284588 4.887438 2.584608 3.099316 2.501279 4.222118 4.069633 0.000000 6.683827 5.592795 4.949724 5.395837 3.509246 2.186496 3.986682 1.107234 3.513129 2.191555 4.789626 5.316025 5.114599 7.613249 6.340422 8.225054 5.689331 3.780299 2.507851 2.520798 5.035785 4.211347 1.780408 0.000000 6.291147 6.355584 5.026223 6.931465 3.513961 3.993260 2.187333 3.513975 1.107366 2.192875 4.754790 5.190395 6.037629 7.208651 7.703104 7.047974 7.803064 3.784681 4.227003 5.040702 2.526610 2.498906 3.840235 4.357919 0.000000 6.270257 5.225331 5.310136 6.228552 2.832043 3.404685 2.184234 2.831521 1.110166 2.180722 4.242675 5.167390 5.232349 7.455907 6.444229 7.596746 6.425839 2.590600 4.083877 4.229152 2.503969 3.093447 2.656922 3.840577 1.780533 0.000000 6.181607 6.338483 4.233597 6.182784 3.399703 2.832144 2.828745 2.179330 2.179293 1.109327 4.685831 4.832898 5.679565 6.924889 7.496621 7.074987 7.297010 4.022838 2.667341 3.839314 3.839096 2.649386 3.091857 2.502332 2.502364 3.092316 0.000000 7.404036 6.675562 5.721930 7.013219 3.991702 3.518924 3.515357 2.192666 2.191857 1.107444 5.516635 6.072098 6.363999 8.350010 7.724504 8.540396 7.328648 4.148903 3.851858 4.356214 4.357630 3.836136 2.501545 2.534571 2.536439 2.501732 1.781850 0.000000 2.475146 2.493419 3.241508 3.228736 2.175967 3.537410 2.785612 4.720043 4.190208 5.034346 1.106925 2.136816 2.131031 3.940105 3.956713 4.508893 4.893440 2.410240 3.877545 3.810356 2.520705 3.189557 4.873075 5.647550 4.879018 4.340105 5.333471 6.029355 0.000000 2.121382 5.746526 2.452943 4.165299 5.138500 5.408803 5.468961 6.820086 6.869070 7.082457 4.025936 2.572322 4.458370 1.103815 6.674060 2.191294 7.466811 6.063328 4.733718 5.593199 5.684398 4.812571 7.560753 7.234239 7.309040 7.606859 6.648109 8.174410 4.452410 0.000000 2.054472 5.671787 3.758976 4.458324 5.807388 6.416159 6.205131 7.893886 7.724877 8.199578 4.393824 3.274138 4.637502 1.101581 6.499530 2.198386 7.590535 6.528721 5.981242 6.501126 6.132246 5.756293 8.462078 8.451245 8.176180 8.298194 7.935450 9.304984 4.441541 1.809284 0.000000 5.747596 2.054297 6.693429 3.762911 5.002117 5.581623 6.322316 6.506594 7.153325 7.566337 4.427576 5.653956 3.283025 7.088896 1.101618 8.184047 2.198406 4.390733 6.335756 4.948365 6.283234 7.027506 6.062409 7.142253 8.128995 6.779535 8.208847 8.304370 4.335680 7.431661 7.057139 0.000000 4.943367 2.122723 5.858645 2.457492 4.919978 5.218282 6.363846 6.407958 7.371362 7.573091 4.060195 4.919543 2.585167 6.091643 1.104107 7.394154 2.190278 4.679133 5.719454 4.443630 6.505665 6.824216 6.230649 6.886577 8.370632 7.256229 8.008244 8.430044 4.284965 6.263140 5.983303 1.810226 0.000000 2.800431 6.573367 2.884184 5.737784 5.182924 5.843276 4.787523 6.974197 6.119721 6.696874 4.395175 3.078803 5.493288 2.182125 7.837199 1.102773 8.700468 6.115036 5.232876 6.437161 4.711985 3.976019 7.725556 7.588717 6.198988 6.930655 6.209467 7.719034 4.443402 2.515738 3.110991 8.420501 7.708386 0.000000 2.725781 6.476860 4.026138 5.939376 5.800760 6.749249 5.558369 7.985729 7.011268 7.820992 4.694433 3.652684 5.612702 2.184389 7.665893 1.103643 8.782845 6.529153 6.351259 7.208990 5.181723 5.024985 8.565721 8.719875 7.142628 7.625959 7.527342 8.858560 4.385193 3.108163 2.551991 8.066307 7.468119 1.796585 0.000000 3.444903 7.480319 4.157917 6.403335 6.647285 7.261415 6.462240 8.521813 7.854126 8.389254 5.593539 4.221376 6.386700 2.169109 8.569668 1.105938 9.560364 7.537170 6.620203 7.684351 6.341979 5.705620 9.261818 9.076781 7.977802 8.625261 7.889790 9.434358 5.596246 2.554398 2.538632 9.129948 8.230918 1.788723 1.789769 0.000000 5.917427 2.805631 5.834920 2.866433 4.394754 4.020862 5.935321 4.835027 6.514181 6.266133 4.303374 5.281416 3.037575 7.086417 2.182077 8.334603 1.102800 4.104489 4.666895 2.984925 6.435611 6.448148 4.562420 5.038794 7.610796 6.377171 6.770774 6.949180 4.937742 6.962154 7.307446 3.111066 2.513060 8.344832 8.613959 9.208799 0.000000 7.069010 3.447419 7.383189 4.149182 5.738383 5.627012 7.240767 6.319529 7.790949 7.705655 5.542859 6.653958 4.197888 8.289860 2.169317 9.553050 1.105842 5.204510 6.369058 4.664241 7.560741 7.884024 5.830004 6.586952 8.879055 7.457844 8.334132 8.307579 5.910320 8.308160 8.345323 2.538027 2.554903 9.678654 9.690235 10.439558 1.788044 0.000000 6.572123 2.726735 6.621282 4.011179 4.422909 4.410308 5.828731 4.888029 6.198603 6.184173 4.604311 5.926784 3.612443 7.929387 2.183990 9.008613 1.103680 3.708402 5.337159 3.622933 6.156371 6.601448 4.251749 5.306865 7.278482 5.763448 6.934139 6.722372 4.943405 7.994931 8.188044 2.552901 3.107295 8.965395 9.107383 9.987848 1.796961 1.789785 0.000000 0.4329002 0.3737339 0.2275866 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= 209 209 209 209 209 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 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= 10731 NPrTT= 53724 LenC2= 9735 LenP2D= 31170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.64D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -807.995433350249 -808.143549626682 -0.148116276433 -808.255407937918 -0.111858311237 -807.435648372054 0.819759565865 -808.375140436362 -0.939492064308 -808.437588446110 -0.062448009749 -808.451992101745 -0.014403655635 -808.452389413462 -0.000397311717 -808.452397022624 -0.000007609162 -808.452490561760 -0.000093539136 -808.452490221601 0.000000340159 -808.452490951290 -0.000000729689 -808.452491028533 -0.000000077243 -808.452491056643 -0.000000028110 -808.452491057434 -0.000000000791 -808.452491057525 -0.000000000091 -808.452491057535 -0.000000000010 -808.452491057533 0.000000000002 -808.452491058 18 8.052978669307e+02 -4.539413539190e+03 1.600190022330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.51069235e-01 -3.59255866e-01 8.55678018e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014813120 -0.008579350 0.011241130 -0.003019341 0.002864966 0.020157724 -0.044420237 0.032560852 -0.044740181 0.011708608 -0.012974006 -0.068858526 0.000493772 -0.004237460 0.000806739 0.001246400 -0.001623106 -0.008856536 -0.002997379 0.000388319 0.002053340 0.001441616 0.002786607 -0.007134095 -0.005375551 0.004240548 0.004504469 -0.001126475 0.006585633 -0.001818580 -0.001290683 0.009667761 0.013542752 0.035699630 -0.023488767 0.036545339 -0.018866712 0.006133394 0.056388718 0.003948564 -0.009471264 -0.002309752 0.001895532 -0.006548443 0.007189616 -0.010143452 0.004565066 0.001711046 0.006309891 0.005842721 -0.007517356 -0.004825348 -0.000730463 -0.001961771 0.003003818 0.002449903 0.003809568 0.000810978 0.001010528 0.000830716 0.001212039 -0.001300754 0.003178683 0.002203176 0.001026131 -0.000495394 0.001715094 0.000566969 0.002446734 0.000020574 0.000399279 -0.000930820 -0.001032620 0.000712322 0.000689896 0.002528866 -0.000227033 0.000171031 -0.000648178 -0.001476289 -0.000270605 0.000245242 0.001939443 0.000161182 0.002209325 0.000519948 -0.015826989 -0.002502091 -0.001715743 -0.000253750 -0.006686632 -0.000902685 -0.003815057 0.005658098 -0.002164411 -0.004598407 0.002784821 -0.000469070 -0.000316303 0.000231790 0.001159264 -0.001911450 0.002403890 -0.002370990 0.004349201 -0.003270971 -0.004720868 -0.002092237 -0.001173429 -0.001191972 -0.001723787 0.005106823 -0.003189491 0.000466621 -0.000312569 0.001962511 0.005187091 0.068858526 0.012855612 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.466739523217 -808.467008075229 -0.000268552012 -808.467003977245 0.000004097984 -808.467009414792 -0.000005437547 -808.467123727196 -0.000114312404 -808.467123380863 0.000000346333 -808.467123973374 -0.000000592511 -808.467124028422 -0.000000055049 -808.467124076978 -0.000000048556 -808.467124077586 -0.000000000608 -808.467124077632 -0.000000000046 -808.467124077699 -0.000000000067 -808.467124078 12 8.044863025094e+02 -4.505190043147e+03 1.583630288382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 -18.806739 -18.802583 -18.762458 -18.760956 -10.032515 -10.029652 -9.958508 -9.953793 -9.932122 -9.907528 -9.896438 -9.893130 -9.885176 -9.885002 -9.882601 -9.881855 -9.877996 -1.010406 -1.003772 -0.932026 -0.929218 -0.761320 -0.724958 -0.701922 -0.688877 -0.659984 -0.643219 -0.602002 -0.578224 -0.540838 -0.533764 -0.513280 -0.489171 -0.484583 -0.461719 -0.443379 -0.432469 -0.417557 -0.413807 -0.403823 -0.397719 -0.393019 -0.384862 -0.382051 -0.374463 -0.367531 -0.357841 -0.351953 -0.347838 -0.338326 -0.330218 -0.324044 -0.321399 -0.315521 -0.312915 -0.298745 -0.293134 -0.289460 -0.286922 -0.268434 -0.260677 -0.256127 -0.254270 -0.250946 -0.227745 -0.223967 -0.052554 -0.045023 0.048870 0.057337 0.081070 0.090149 0.093993 0.100204 0.105075 0.107167 0.112629 0.119214 0.124608 0.130744 0.136700 0.147738 0.150644 0.154362 0.155951 0.164194 0.166868 0.170477 0.175459 0.184208 0.186994 0.190380 0.194050 0.196277 0.200063 0.201931 0.202797 0.209055 0.214235 0.217780 0.222371 0.227632 0.234752 0.238481 0.250424 0.258052 0.262668 0.267175 0.272476 0.276247 0.290090 0.295968 0.303996 0.307771 0.310537 0.314960 0.318741 0.322881 0.332511 0.349048 0.357288 0.360392 0.375752 0.387510 0.404010 0.407641 0.413697 0.427846 0.428318 0.442647 0.448797 0.472978 0.475925 0.480686 0.489291 0.497568 0.506659 0.526633 0.529113 0.543205 0.551128 0.561522 0.587018 0.632122 0.684924 0.701237 0.723152 0.746202 0.754704 0.769961 0.784956 0.793778 0.799655 0.835123 0.843669 0.855463 0.870560 0.884034 0.897377 0.903722 0.918696 0.946917 0.960152 0.969237 0.976876 0.983698 1.017959 1.028192 1.034082 1.043880 1.063401 1.078791 1.082876 1.093126 1.098343 1.103641 1.107443 1.119857 1.137161 1.148380 1.166241 1.185845 1.202251 1.221814 1.235589 1.240147 1.250309 1.292124 1.307844 1.374975 1.424016 1.459381 1.515346 1.691946 1.722904 1.778010 1.794794 22.380362 22.485701 22.491386 22.503745 22.528882 22.609261 22.613348 22.616427 22.620434 22.676942 22.680481 22.701931 22.707865 41.513032 41.521864 41.566384 41.572705 29.115569 29.115438 29.116544 29.116638 15.956057 15.956659 15.959616 15.959582 15.954241 15.958569 15.956829 15.956886 15.958590 15.957102 15.958417 15.958470 15.957041 2.457891 2.515188 2.816386 2.816214 1.383517 1.441217 1.539021 1.496871 1.395817 1.516720 1.636417 1.569952 1.348961 1.436437 1.636250 1.280659 1.607661 1.381550 1.391420 1.253180 1.589191 1.263666 1.543853 1.735404 1.527406 1.381030 1.171572 1.164582 1.295587 1.369818 1.309488 1.381583 1.348407 1.369204 1.186604 1.437919 1.379660 1.457376 1.613231 1.720612 1.433638 1.384737 1.206459 1.845810 1.941180 1.848512 1.815697 2.336979 2.350367 2.341724 2.290343 2.193178 2.182384 1.263572 1.159150 1.127392 1.092745 1.108658 1.069159 1.089779 1.089288 1.078306 1.143980 1.453725 1.583859 1.174461 1.203796 1.098746 1.298651 1.274678 1.211526 1.409574 1.366045 1.372982 1.454221 1.413340 1.320638 1.338633 1.668366 1.568785 1.799846 1.313105 1.273101 1.499108 1.560340 1.234858 1.258034 1.446782 1.411001 1.462189 1.379524 1.631931 1.572074 1.584295 1.329986 1.368788 1.531172 1.792327 1.761405 1.918337 1.664579 1.365330 2.022558 1.941581 1.709396 1.829205 2.024780 2.110986 1.742909 2.142004 2.250428 2.335292 2.168502 2.297474 2.378038 2.382531 2.216510 2.288232 2.510231 2.394611 2.284012 2.221441 2.531740 2.121930 2.264501 1.918059 2.010404 2.393633 2.323632 1.601930 2.308702 2.506965 2.555337 2.552753 2.348272 2.659577 2.767430 2.812625 2.878806 2.700505 2.861975 2.791005 2.940232 2.803351 2.827292 2.959740 3.013480 3.019388 2.998968 2.754999 2.752296 2.997572 2.918524 2.705737 2.554343 2.612819 2.569793 2.695179 2.896639 2.721602 2.628851 2.690165 2.744492 2.784767 2.758285 2.939486 2.789138 2.848771 2.881833 2.802867 2.811043 2.864675 2.849250 3.023693 2.913497 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13241 0.85925 0.95102 0.90545 1.15452 1.04802 1.20951 0.36488 0.21759 0.42459 1.13242 0.85925 0.95127 0.90320 0.99513 1.23082 1.18559 0.17905 0.44721 0.38207 1.13252 0.85915 0.97513 0.85877 1.12921 1.21497 1.03520 0.34040 0.40382 0.28314 1.13253 0.85913 0.97634 0.85599 1.28728 1.03410 1.05576 0.43076 0.33039 0.26199 1.17435 0.81406 0.72110 0.59829 0.89954 0.81250 0.89280 0.08205 -0.01946 0.04488 1.17426 0.81419 0.71852 0.66067 0.92826 0.86878 0.87046 0.22118 0.07630 0.12726 1.17428 0.81420 0.72025 0.65037 0.88334 0.86549 0.91257 0.15797 0.06802 0.19447 1.17430 0.81424 0.72215 0.63032 0.87964 0.85913 0.91290 0.14340 0.07972 0.19073 1.17431 0.81424 0.72203 0.63368 0.91447 0.86104 0.87585 0.19532 0.09817 0.12235 1.17431 0.81428 0.72349 0.62290 0.88280 0.90241 0.86684 0.13648 0.15929 0.10253 1.17426 0.81386 0.71883 0.70552 0.83384 0.89319 0.92879 0.05703 0.05756 0.14179 1.17465 0.81387 0.80068 0.28623 0.84472 0.78918 0.79213 0.10948 0.05185 0.11320 1.17465 0.81377 0.80380 0.26528 0.85166 0.77115 0.80319 0.05737 0.15013 0.08399 1.17444 0.81419 0.75116 0.60630 0.77879 0.87301 0.92174 0.05091 0.14783 0.14440 1.17445 0.81419 0.75114 0.60536 0.70379 0.91382 0.95500 0.05318 0.12913 0.15944 1.17423 0.81440 0.72792 0.67444 0.86878 0.93295 0.91621 0.12747 0.22951 0.19883 1.17423 0.81440 0.72783 0.67575 0.90656 0.89848 0.91376 0.18681 0.17207 0.19579 0.51434 0.26462 0.50981 0.24085 0.51635 0.28059 0.51526 0.29613 0.51194 0.25891 0.51361 0.30111 0.51491 0.28436 0.51502 0.28566 0.51361 0.29551 0.51297 0.28967 0.51536 0.28926 0.50451 0.22252 0.51027 0.25323 0.51591 0.25778 0.51597 0.26004 0.51017 0.25381 0.50862 0.24286 0.50882 0.26513 0.50705 0.27573 0.50832 0.24152 0.50690 0.27448 0.50860 0.26539 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.267238 -0.265992 -0.232322 -0.224289 -0.020131 -0.459892 -0.440970 -0.406531 -0.411456 -0.385334 -0.324671 0.224001 0.225005 -0.262786 -0.259494 -0.664749 -0.665672 0.221041 0.249332 0.203057 0.188608 0.229157 0.185281 0.200730 0.199323 0.190875 0.197357 0.195375 0.272968 0.236503 0.226307 0.223990 0.236012 0.248527 0.226057 0.217227 0.250168 0.218616 0.226007 0.00000 3.56322857e-01 -1.16259098e-01 8.27551132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9057 -0.2955 2.1034 2.3091 -88.5741 -97.7035 -106.9888 4.7300 -0.0039 -1.4928 9.1813 0.0520 -9.2333 4.7300 -0.0039 -1.4928 63.0063 -55.5110 -40.6584 -12.7712 -51.5139 -2.2785 10.0129 -7.2821 -14.1227 -8.6644 -2808.2018 -3022.1886 -518.9356 -122.8870 30.3408 -51.4197 40.6907 2.5064 26.8225 -925.3093 -610.4653 -612.3100 4.4445 29.0408 -40.7807 0 -808.4671241 8.894E-9 6.659E-5 6.826089,0.0386436,-6.8647326,3.5166196,-0.0028676,-1.1098802 C01 [X(C13H22O4)] 0.3563229 -0.1162591 0.8275511 @ -0.000032095 0.000067128 0.000099017 0.000045693 0.000182231 -0.000081989 -0.000064705 0.000005189 -0.000036602 -0.000012724 0.000038939 -0.000085119 0.000046595 0.000054046 0.000116240 -0.000030373 0.000095047 -0.000084729 0.000046288 -0.000031781 -0.000097820 0.000004084 -0.000043093 0.000029068 0.000007457 -0.000032820 -0.000022195 0.000010824 -0.000059803 0.000021379 -0.000103445 0.000059445 0.000324211 -0.000041546 -0.000047866 -0.000188845 0.000083478 -0.000171679 -0.000028033 0.000078361 0.000034906 0.000134472 0.000038342 -0.000046668 0.000101816 0.000094238 -0.000126719 -0.000158010 -0.000132986 -0.000118554 0.000135656 0.000004153 -0.000015245 0.000006787 -0.000005227 -0.000013075 -0.000000327 0.000004475 0.000011577 -0.000002730 0.000005804 -0.000002083 0.000019441 -0.000017977 -0.000006157 -0.000008434 0.000016978 0.000025782 0.000006927 -0.000003347 -0.000021581 -0.000020712 -0.000018439 -0.000008763 0.000017477 0.000011294 0.000026442 0.000017709 -0.000024502 0.000007303 -0.000005757 -0.000005757 0.000022706 0.000011852 0.000019953 0.000004001 -0.000092095 -0.000016994 -0.000008488 -0.000034625 -0.000053182 0.000002612 -0.000058238 0.000079546 -0.000037323 -0.000046443 0.000013585 0.000010601 -0.000015207 0.000002511 0.000028963 0.000010653 0.000020157 0.000021944 0.000064298 -0.000051437 -0.000004835 0.000020841 -0.000009754 0.000030317 -0.000057916 0.000022321 -0.000006036 -0.000003442 -0.000031644 0.000073387 -0.000008576 220.1366999999999 AuxInfo=1/0/N:16,17,14,15,10,8,9,6,7,5,11,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:39OOO1O1CCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s3s11;s2s4s11;s1;s2;s14;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000240541 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:16,17,14,15,10,8,9,6,7,5,11,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:39OOO1O1CCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s3s11;s2s4s11;s1;s2;s14;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30768.inp" -scrdir="/scratch/" chk=000240541-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 000240541 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000092 0.059631 0.019277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.256871e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.6063613506 214 496 214 66 66 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 0 220.1366999999999 AuxInfo=1/0/N:16,17,14,15,10,8,9,6,7,5,11,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:39OOO1O1CCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s3s11;s2s4s11;s1;s2;s14;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.038362 0.000000 2.329769 4.700127 0.000000 3.217364 2.334369 3.555065 0.000000 3.784224 3.043290 3.011695 3.468105 0.000000 4.566733 3.746035 3.172197 3.518896 1.550624 0.000000 4.227670 4.400267 3.242310 4.845629 1.551674 2.555646 0.000000 6.008405 4.866493 4.460271 4.979078 2.549082 1.547843 2.982245 0.000000 5.757182 5.388087 4.512384 5.991202 2.554353 2.989769 1.547764 2.551433 0.000000 6.304976 5.812175 4.629640 6.023687 2.988056 2.558081 2.553896 1.547428 1.547397 0.000000 2.383447 2.393050 2.500308 2.492485 1.565233 2.614064 2.574840 3.969706 3.947028 4.470145 0.000000 1.394842 3.694897 1.250072 2.855508 2.613092 3.238593 3.116838 4.658478 4.577088 4.966894 1.532308 0.000000 2.979402 1.396500 3.431125 1.250365 2.552232 3.067942 3.929413 4.470812 5.102096 5.379903 1.532858 2.496697 0.000000 1.496650 5.460427 2.771520 4.255406 5.054255 5.631577 5.311589 7.053616 6.802661 7.249667 3.786187 2.461842 4.317929 0.000000 5.158716 1.498040 5.883244 2.771802 4.380664 4.759088 5.818494 5.786288 6.685678 6.937184 3.792276 4.936442 2.460256 6.463333 0.000000 2.491558 6.484881 3.347813 5.588876 5.612257 6.334605 5.440719 7.599100 6.874240 7.483761 4.552324 3.249710 5.434590 1.531375 7.644692 0.000000 6.162742 2.494396 6.378809 3.336084 4.632711 4.577458 6.136426 5.331534 6.717896 6.676497 4.488336 5.653120 3.218812 7.436707 1.531197 8.638917 0.000000 4.498534 2.665166 4.077862 3.792314 1.111239 2.163094 2.162518 2.767035 2.771250 3.330861 2.141082 3.508141 2.724790 5.883289 3.930547 6.470122 4.118063 0.000000 4.300074 4.423063 2.466166 3.648753 2.180060 1.105453 2.828654 2.186835 3.401546 2.842194 2.869654 2.926987 3.447639 5.119674 5.442338 5.785955 5.349569 3.079194 0.000000 4.762837 3.303797 3.662664 2.912016 2.195963 1.108036 3.519287 2.187393 3.993405 3.515454 2.837869 3.571156 2.690333 5.856259 4.031251 6.781031 3.664435 2.504544 1.778573 0.000000 4.185039 4.468161 3.759949 5.230950 2.193861 3.517779 1.109256 3.987841 2.190953 3.515252 2.768168 3.372960 4.180414 5.312546 5.943509 5.283991 6.473537 2.501809 3.837707 4.363282 0.000000 3.935080 5.016125 2.563680 4.988378 2.183013 2.823944 1.106913 3.385842 2.178492 2.826048 2.841063 2.795485 4.265955 4.761711 6.428260 4.759666 6.781472 3.080985 2.646851 3.836962 1.785943 0.000000 6.510814 4.661180 5.263882 5.217975 2.826143 2.184900 3.396040 1.110647 2.829561 2.179752 4.264045 5.242258 4.591127 7.694791 5.462469 8.284588 4.887438 2.584609 3.099316 2.501279 4.222118 4.069633 0.000000 6.683828 5.592796 4.949723 5.395837 3.509246 2.186496 3.986683 1.107235 3.513129 2.191555 4.789627 5.316025 5.114600 7.613250 6.340422 8.225054 5.689332 3.780299 2.507851 2.520798 5.035785 4.211347 1.780408 0.000000 6.291148 6.355585 5.026223 6.931465 3.513962 3.993260 2.187333 3.513975 1.107366 2.192876 4.754790 5.190395 6.037630 7.208651 7.703105 7.047974 7.803064 3.784681 4.227004 5.040703 2.526610 2.498906 3.840236 4.357920 0.000000 6.270257 5.225331 5.310135 6.228552 2.832043 3.404685 2.184234 2.831520 1.110167 2.180723 4.242674 5.167390 5.232348 7.455907 6.444228 7.596746 6.425838 2.590599 4.083877 4.229152 2.503968 3.093447 2.656923 3.840578 1.780534 0.000000 6.181607 6.338483 4.233597 6.182784 3.399704 2.832144 2.828745 2.179330 2.179293 1.109327 4.685831 4.832898 5.679565 6.924889 7.496621 7.074987 7.297010 4.022839 2.667342 3.839314 3.839096 2.649387 3.091858 2.502332 2.502365 3.092317 0.000000 7.404037 6.675562 5.721929 7.013218 3.991702 3.518923 3.515357 2.192666 2.191858 1.107444 5.516634 6.072098 6.363999 8.350010 7.724504 8.540396 7.328648 4.148903 3.851858 4.356215 4.357630 3.836136 2.501545 2.534572 2.536439 2.501732 1.781851 0.000000 2.475146 2.493418 3.241508 3.228735 2.175968 3.537411 2.785612 4.720043 4.190208 5.034347 1.106925 2.136815 2.131030 3.940105 3.956712 4.508893 4.893439 2.410240 3.877545 3.810355 2.520705 3.189557 4.873076 5.647551 4.879019 4.340105 5.333471 6.029355 0.000000 2.121382 5.746525 2.452944 4.165299 5.138500 5.408803 5.468961 6.820086 6.869069 7.082457 4.025936 2.572322 4.458369 1.103815 6.674059 2.191294 7.466810 6.063328 4.733718 5.593198 5.684398 4.812571 7.560753 7.234239 7.309040 7.606858 6.648108 8.174409 4.452409 0.000000 2.054472 5.671786 3.758976 4.458325 5.807388 6.416160 6.205131 7.893886 7.724877 8.199579 4.393825 3.274138 4.637502 1.101581 6.499530 2.198386 7.590535 6.528722 5.981243 6.501126 6.132246 5.756293 8.462079 8.451246 8.176181 8.298194 7.935450 9.304984 4.441541 1.809284 0.000000 5.747596 2.054298 6.693429 3.762911 5.002118 5.581624 6.322317 6.506594 7.153325 7.566338 4.427577 5.653957 3.283025 7.088896 1.101619 8.184047 2.198406 4.390734 6.335756 4.948365 6.283235 7.027506 6.062410 7.142254 8.128996 6.779535 8.208848 8.304371 4.335680 7.431661 7.057139 0.000000 4.943367 2.122723 5.858645 2.457492 4.919978 5.218282 6.363846 6.407958 7.371361 7.573091 4.060195 4.919543 2.585166 6.091643 1.104106 7.394154 2.190279 4.679133 5.719454 4.443630 6.505664 6.824215 6.230650 6.886577 8.370632 7.256229 8.008244 8.430044 4.284964 6.263140 5.983303 1.810226 0.000000 2.800431 6.573366 2.884184 5.737784 5.182925 5.843276 4.787523 6.974196 6.119721 6.696875 4.395175 3.078802 5.493287 2.182124 7.837198 1.102773 8.700467 6.115036 5.232876 6.437161 4.711985 3.976019 7.725557 7.588717 6.198988 6.930654 6.209467 7.719033 4.443402 2.515737 3.110990 8.420501 7.708385 0.000000 2.725782 6.476860 4.026139 5.939377 5.800761 6.749249 5.558369 7.985729 7.011267 7.820993 4.694433 3.652684 5.612702 2.184389 7.665893 1.103643 8.782846 6.529154 6.351259 7.208990 5.181723 5.024986 8.565722 8.719876 7.142629 7.625959 7.527342 8.858560 4.385193 3.108163 2.551991 8.066307 7.468119 1.796585 0.000000 3.444903 7.480318 4.157917 6.403334 6.647285 7.261415 6.462240 8.521813 7.854125 8.389254 5.593538 4.221376 6.386699 2.169109 8.569667 1.105938 9.560363 7.537169 6.620203 7.684350 6.341978 5.705620 9.261818 9.076781 7.977802 8.625260 7.889789 9.434357 5.596246 2.554397 2.538632 9.129948 8.230917 1.788723 1.789769 0.000000 5.917426 2.805632 5.834919 2.866432 4.394754 4.020863 5.935321 4.835027 6.514181 6.266133 4.303374 5.281416 3.037576 7.086417 2.182077 8.334602 1.102800 4.104489 4.666894 2.984924 6.435610 6.448148 4.562420 5.038794 7.610797 6.377171 6.770774 6.949180 4.937741 6.962153 7.307446 3.111067 2.513060 8.344832 8.613959 9.208798 0.000000 7.069009 3.447419 7.383188 4.149182 5.738383 5.627012 7.240767 6.319529 7.790949 7.705655 5.542859 6.653957 4.197888 8.289859 2.169317 9.553049 1.105842 5.204510 6.369057 4.664241 7.560740 7.884024 5.830004 6.586952 8.879055 7.457843 8.334132 8.307580 5.910319 8.308159 8.345323 2.538027 2.554903 9.678654 9.690235 10.439557 1.788044 0.000000 6.572122 2.726735 6.621281 4.011178 4.422908 4.410308 5.828731 4.888029 6.198603 6.184173 4.604310 5.926784 3.612443 7.929387 2.183990 9.008612 1.103679 3.708402 5.337159 3.622933 6.156370 6.601447 4.251750 5.306866 7.278483 5.763447 6.934140 6.722372 4.943404 7.994930 8.188043 2.552901 3.107295 8.965394 9.107383 9.987847 1.796961 1.789784 0.000000 C13H22O4 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 0 220.1366999999999 AuxInfo=1/0/N:16,17,14,15,10,8,9,6,7,5,11,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:39OOO1O1CCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s3s11;s2s4s11;s1;s2;s14;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4329002 0.3737339 0.2275866 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= 10731 NPrTT= 53724 LenC2= 9735 LenP2D= 31170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.64D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -808.009421955444 -808.144305281270 -0.134883325827 -808.210431956105 -0.066126674835 -807.555555476681 0.654876479425 -808.421187573835 -0.865632097154 -808.463592175862 -0.042404602028 -808.466697758704 -0.003105582842 -808.466830624932 -0.000132866228 -808.466853866644 -0.000023241712 -808.466865345585 -0.000011478941 -808.467112526776 -0.000247181191 -808.467112864832 -0.000000338056 -808.467112791868 0.000000072964 -808.467112899395 -0.000000107526 -808.467112915850 -0.000000016455 -808.467112916320 -0.000000000470 -808.467112916363 -0.000000000043 -808.467112916394 -0.000000000030 -808.467112916 18 8.044864161934e+02 -4.505190550407e+03 1.583630659947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606947. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.77D-15 1.00D-09 XBig12= 1.47D+02 2.78D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.77D-15 1.00D-09 XBig12= 6.24D+01 1.57D+00. 117 vectors produced by pass 2 Test12= 9.77D-15 1.00D-09 XBig12= 1.11D-01 3.28D-02. 117 vectors produced by pass 3 Test12= 9.77D-15 1.00D-09 XBig12= 6.08D-05 5.44D-04. 56 vectors produced by pass 4 Test12= 9.77D-15 1.00D-09 XBig12= 3.37D-09 5.41D-06. 3 vectors produced by pass 5 Test12= 9.77D-15 1.00D-09 XBig12= 2.49D-13 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 527 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.784 -0.791 158.607 -0.141 0.891 125.930 236.411 0.673 241.416 -15.031 13.358 244.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2838.100S 2018-01-25T04:51:55.000+01:00 -18.80673 -18.80257 -18.76244 -18.76096 -10.03250 -10.02964 -9.95850 -9.95379 -9.93213 -9.90753 -9.89644 -9.89313 -9.88517 -9.88500 -9.88260 -9.88185 -9.87799 -1.01040 -1.00377 -0.93202 -0.92921 -0.76132 -0.72495 -0.70192 -0.68888 -0.65999 -0.64322 -0.60200 -0.57822 -0.54084 -0.53376 -0.51328 -0.48917 -0.48458 -0.46172 -0.44338 -0.43246 -0.41755 -0.41380 -0.40381 -0.39771 -0.39302 -0.38486 -0.38205 -0.37446 -0.36753 -0.35784 -0.35195 -0.34783 -0.33832 -0.33022 -0.32405 -0.32140 -0.31552 -0.31291 -0.29874 -0.29313 -0.28946 -0.28692 -0.26843 -0.26067 -0.25612 -0.25427 -0.25094 -0.22774 -0.22397 -0.05256 -0.04503 0.04888 0.05734 0.08110 0.09017 0.09401 0.10021 0.10507 0.10717 0.11264 0.11921 0.12461 0.13074 0.13671 0.14774 0.15065 0.15437 0.15596 0.16419 0.16687 0.17047 0.17546 0.18421 0.18700 0.19039 0.19405 0.19628 0.20006 0.20193 0.20280 0.20907 0.21424 0.21778 0.22238 0.22763 0.23476 0.23850 0.25044 0.25806 0.26267 0.26718 0.27247 0.27625 0.29009 0.29597 0.30401 0.30777 0.31054 0.31495 0.31874 0.32288 0.33250 0.34904 0.35727 0.36039 0.37576 0.38754 0.40403 0.40763 0.41369 0.42786 0.42834 0.44265 0.44881 0.47300 0.47594 0.48071 0.48930 0.49760 0.50666 0.52664 0.52913 0.54321 0.55118 0.56153 0.58705 0.63215 0.68495 0.70124 0.72314 0.74620 0.75473 0.76995 0.78500 0.79378 0.79966 0.83512 0.84366 0.85545 0.87059 0.88404 0.89738 0.90372 0.91870 0.94692 0.96015 0.96925 0.97687 0.98370 1.01796 1.02818 1.03408 1.04388 1.06340 1.07879 1.08288 1.09313 1.09834 1.10365 1.10744 1.11986 1.13716 1.14838 1.16624 1.18585 1.20225 1.22181 1.23560 1.24015 1.25032 1.29213 1.30785 1.37497 1.42401 1.45938 1.51534 1.69198 1.72292 1.77803 1.79481 22.38037 22.48571 22.49139 22.50375 22.52889 22.60927 22.61335 22.61643 22.62044 22.67694 22.68048 22.70193 22.70787 41.51304 41.52187 41.56639 41.57272 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.267312 -0.265975 -0.232405 -0.224303 -0.020137 -0.459794 -0.441068 -0.406598 -0.411324 -0.385380 -0.324715 0.224283 0.224980 -0.262836 -0.259624 -0.664778 -0.665553 0.221048 0.249325 0.203066 0.188636 0.229178 0.185304 0.200742 0.199313 0.190839 0.197359 0.195366 0.272993 0.236507 0.226311 0.223985 0.236025 0.248517 0.226066 0.217241 0.250128 0.218615 0.225978 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 O O O O C C C C C C C C C C C C C -0.267312 -0.265975 -0.232405 -0.224303 0.200911 -0.007404 -0.023255 -0.020553 -0.021171 0.007344 -0.051722 0.224283 0.224980 0.199982 0.200386 0.027046 0.029168 0.00000 -1.75836687e-01 3.49276430e-01 8.20015539e-01 1.65783790e+02 -7.91156454e-01 1.58606591e+02 -1.40909845e-01 8.90962753e-01 1.25929855e+02 -5.4186 -0.0008 -0.0004 0.0002 1.7602 10.3204 16.8687 35.8524 43.7677 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 16.2967 35.7759 43.7565 54.7114 65.9948 80.4252 86.1700 97.7501 128.7022 151.9964 165.2650 201.3868 212.2400 226.3768 237.1772 280.4970 287.0876 320.3045 329.7182 341.3395 401.7421 425.0538 431.4454 441.3867 481.9169 573.0228 575.6360 678.0244 700.4302 724.0689 774.6664 788.4749 790.9325 808.7539 817.9005 832.4260 841.4263 858.5910 887.8937 901.3662 922.2236 942.6831 972.4485 1012.1587 1016.7836 1047.6268 1055.1323 1069.1225 1076.5796 1095.0053 1095.7688 1110.3635 1117.1083 1121.6385 1152.8594 1156.6314 1158.4102 1183.5079 1234.0583 1252.4885 1262.1562 1273.5746 1277.1488 1278.1080 1279.9401 1313.6923 1328.2283 1334.1222 1341.4967 1342.7311 1348.6782 1354.2566 1357.1141 1371.0155 1389.7512 1391.2447 1457.2192 1458.4998 1462.7917 1463.0563 1463.1237 1464.1268 1466.8129 1471.9871 1481.7165 1484.3332 1485.2732 1634.9719 1648.3767 2959.7589 2962.7472 2964.5142 2971.3859 2973.0954 2984.2525 2993.1505 2993.3689 3018.1000 3023.6901 3027.4376 3030.3859 3032.9258 3034.9480 3044.8070 3058.4320 3087.9577 3088.2059 3093.7342 3094.8625 3119.8767 3121.1882 4.0626 3.4150 3.6919 2.7421 3.3978 3.8516 3.5489 4.1274 4.5236 3.2856 2.6332 1.2915 1.4241 1.9019 3.7233 3.1127 2.6825 3.5121 1.8588 5.0513 3.7476 2.5830 3.1199 3.3608 1.7460 6.9355 3.2315 4.8762 4.0777 3.6409 2.6188 1.5141 1.8976 1.3035 1.8227 3.2792 3.0775 1.8198 2.2528 1.5749 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