Gaussian 09 GINC-KIMIK2034 CBGUSER 000160483 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.1669999999998 0 1 AuxInfo=1/0/N:21,15,19,22,16,20,9,11,18,17,10,8,13,14,12,23,5,4,3,1,2,6,7/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,23.1/rA:33OO1O1OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s3s9s11;s1s8;s9;s15;s14s16;s4s10;s11;s5s19;s16;s18s20;s6s7s17;s15;s19;s21;s21;s21;s22;s1;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9906.inp" -scrdir="/scratch/" chk=000160483.chk nprocshared=4 mem=7GB #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 000160483 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 14 15 15 16 16 17 18 19 19 20 21 21 21 22 14 30 12 13 18 31 20 32 23 33 23 9 12 14 13 15 11 12 18 13 19 17 16 24 17 21 23 22 20 25 22 26 27 28 29 1.3657 0.9681 1.2243 1.2249 1.3635 0.9723 1.3614 0.9726 1.3591 0.981 1.2323 1.3964 1.4773 1.4001 1.4771 1.4001 1.3965 1.4771 1.4001 1.4771 1.4 1.3952 1.3951 1.0873 1.3935 1.4946 1.4598 1.3952 1.3951 1.0872 1.3935 1.0949 1.0956 1.095 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 18 20 23 9 9 12 8 8 13 11 11 12 10 10 13 2 2 8 3 3 9 1 1 8 9 9 16 15 15 17 14 14 16 4 4 10 11 11 20 5 5 19 16 16 16 26 26 27 18 18 20 6 6 7 1 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 30 31 32 33 12 14 14 13 15 15 12 18 18 13 19 19 8 10 10 9 11 11 8 17 17 16 24 24 17 21 21 16 23 23 10 22 22 20 25 25 19 22 22 26 27 28 27 28 28 20 29 29 7 17 17 111.2415 109.6755 108.9732 111.87 120.4753 119.9198 119.6049 120.4811 119.9135 119.6054 120.4843 119.9105 119.6053 120.4693 119.921 119.6097 120.6197 120.3403 119.04 120.4886 120.4614 119.05 122.0609 117.96 119.9791 119.9822 120.3429 119.6749 120.1022 118.7129 121.1849 120.1033 120.0323 119.8644 123.0414 116.9731 119.9855 119.9809 120.6019 119.4171 119.9472 119.9485 120.1043 110.5255 111.8962 110.5595 107.2275 109.3703 107.1333 120.0978 120.6327 119.2695 122.5207 112.2709 125.2084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 31 31 32 32 33 33 12 12 14 14 9 9 14 14 9 9 12 12 8 8 15 15 8 8 13 13 12 12 18 18 11 11 18 18 11 11 12 12 10 10 19 19 10 10 13 13 1 1 8 8 9 9 24 24 15 15 21 21 15 15 15 17 17 17 14 14 16 16 4 4 10 10 11 11 25 25 5 5 19 19 1 1 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 18 18 20 20 23 23 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 21 21 23 23 23 23 22 22 22 22 20 20 20 20 22 22 22 22 8 17 10 22 19 22 7 17 13 15 13 15 2 10 2 10 1 17 1 17 3 11 3 11 16 24 16 24 13 19 13 19 2 8 2 8 4 22 4 22 3 9 3 9 20 25 20 25 16 23 16 23 17 21 17 21 14 23 14 23 26 27 28 26 27 28 6 7 6 7 20 29 20 29 5 22 5 22 18 29 18 29 0.3948 -179.5964 -179.9997 0.0023 0.0081 179.9975 -0.0843 179.9721 -0.0325 179.9817 179.9952 0.0094 -179.9358 0.0587 0.0365 -179.969 179.9868 -0.0222 0.0143 -179.9947 179.971 -0.0256 -0.0432 179.9602 0.0037 179.9832 -179.9822 -0.0027 -0.0327 179.9795 179.983 -0.0048 179.9692 -0.0254 -0.0466 179.9589 179.9986 -0.0034 0.0142 -179.9878 -179.9377 0.0589 0.0501 -179.9533 0.003 179.9959 -179.9849 0.008 -179.9867 0.0142 0.0218 -179.9772 -0.004 179.9972 -179.9837 0.0175 -0.0087 179.9903 179.99 -0.0109 -118.3248 1.1017 120.4322 61.6765 -178.897 -59.5665 89.9484 -89.9934 -90.0507 90.0076 -179.9885 0.0017 0.0134 -179.9964 179.9964 0.0069 0.0034 -179.986 179.9954 0.005 -0.0152 179.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 10649 LenP2D= 34554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.19D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00836 0.01086 0.01390 0.01594 0.01660 0.01754 0.01774 0.01820 0.01888 0.01939 0.02045 0.02114 0.02119 0.02121 0.02129 0.02132 0.02152 0.02158 0.02163 0.02169 0.02174 0.02202 0.02219 0.02367 0.04414 0.05548 0.07207 0.07246 0.10847 0.13062 0.14849 0.15873 0.15976 0.16001 0.16009 0.16010 0.16023 0.16097 0.16510 0.21227 0.22519 0.23450 0.23591 0.23829 0.23944 0.24945 0.24993 0.24999 0.25002 0.25024 0.25035 0.25253 0.25693 0.25944 0.26645 0.28301 0.31650 0.32932 0.33107 0.34115 0.34230 0.34256 0.34439 0.34504 0.35122 0.35143 0.35265 0.37123 0.37988 0.39890 0.41255 0.42537 0.43256 0.44413 0.45594 0.45794 0.46076 0.46471 0.46757 0.47212 0.48369 0.50886 0.52243 0.52325 0.52741 0.52892 0.53035 0.64372 0.80107 0.86702 0.90461 0.93459 RFO step: Lambda=-2.24722478D-07. 1 2 0.00051845 0.00000031 0.00000037 0.00000030 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 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 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 2.57890 1.98567 2.45525 2.40481 2.62331 1.87508 2.63505 1.87040 2.63256 1.88341 2.36965 2.69048 2.78689 2.71944 2.81254 2.66028 2.71076 2.78588 2.71399 2.84177 2.65925 2.70126 2.68101 2.06752 2.68658 2.86385 2.83096 2.67148 2.66886 2.07180 2.66085 2.08957 2.08173 2.08643 2.07103 1.85464 1.93165 1.94359 1.90525 2.13223 2.07042 2.08051 2.09351 2.10513 2.08453 2.08922 2.04418 2.14979 2.12181 2.12755 2.03383 2.07312 2.13424 2.07582 2.12414 2.10544 2.05361 2.11052 2.07727 2.09490 2.11903 2.06218 2.10197 2.07251 2.09046 2.12016 2.10371 2.08948 2.08934 2.07950 2.09358 2.11010 2.08508 2.05875 2.13935 2.14727 2.03470 2.10121 1.94689 1.93506 1.93244 1.88891 1.85689 1.90118 2.09824 2.11388 2.07107 2.13205 1.96085 2.18946 0.03163 3.13924 -3.13891 0.00136 -0.00025 3.14136 0.10326 -3.07978 -0.01476 3.12041 3.13490 -0.01312 -3.11732 0.02166 0.01617 -3.12804 3.09693 -0.01035 -0.03685 3.13906 -3.14003 0.00025 0.00791 -3.13499 0.01085 -3.13511 -3.13713 0.00009 -0.00039 -3.14047 3.14127 0.00120 3.12521 -0.01367 -0.01646 3.12785 3.13947 -0.00079 -0.00205 3.14088 -3.13562 0.00727 0.00453 -3.13576 -0.00083 3.14018 -3.14098 0.00003 -3.07132 0.03116 0.03660 3.13909 0.01514 -3.13733 -3.12198 0.00873 -0.03869 -3.14118 3.11398 0.01149 -2.16080 -0.05429 2.05801 0.96960 3.07611 -1.09477 0.99740 -2.18727 -2.18298 0.91554 -3.14022 0.00153 0.00003 -3.14141 -3.14155 0.00003 0.00066 -3.14096 -3.14124 0.00020 0.00037 -3.14138 -0.00001 -0.00005 0.00005 -0.00010 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00003 -0.00009 0.00005 0.00006 0.00006 0.00000 -0.00001 -0.00005 0.00001 -0.00002 -0.00004 0.00001 0.00004 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00009 0.00000 0.00001 0.00002 -0.00009 -0.00002 0.00011 0.00003 0.00001 -0.00004 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00007 -0.00011 0.00004 -0.00002 0.00000 0.00002 0.00006 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00010 -0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00005 -0.00001 0.00003 0.00000 0.00004 0.00003 0.00004 0.00000 0.00001 0.00007 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00003 0.00002 0.00001 0.00005 0.00005 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00005 -0.00002 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-0.00003 0.00004 0.00002 2.57894 1.98511 2.45523 2.40470 2.62326 1.87504 2.63501 1.87037 2.63264 1.88336 2.36952 2.69053 2.78695 2.71937 2.81254 2.66027 2.71066 2.78593 2.71397 2.84169 2.65929 2.70125 2.68098 2.06750 2.68654 2.86385 2.83095 2.67147 2.66880 2.07179 2.66088 2.08955 2.08176 2.08640 2.07103 1.85507 1.93165 1.94362 1.90539 2.13204 2.07045 2.08067 2.09356 2.10512 2.08449 2.08919 2.04432 2.14968 2.12178 2.12749 2.03391 2.07318 2.13406 2.07594 2.12408 2.10543 2.05367 2.11056 2.07724 2.09487 2.11897 2.06229 2.10191 2.07258 2.09040 2.12015 2.10369 2.08955 2.08929 2.07964 2.09356 2.10998 2.08508 2.05884 2.13927 2.14723 2.03474 2.10121 1.94691 1.93508 1.93250 1.88878 1.85702 1.90107 2.09829 2.11396 2.07094 2.13203 1.96072 2.18960 0.03228 3.13935 -3.13899 0.00140 -0.00029 3.14137 0.10330 -3.08006 -0.01534 3.11986 3.13464 -0.01334 -3.11819 0.02242 0.01496 -3.12761 3.09661 -0.01012 -0.03685 3.13961 -3.14088 0.00062 0.00702 -3.13466 0.01092 -3.13501 -3.13703 0.00023 0.00015 -3.14009 -3.14154 0.00139 3.12618 -0.01440 -0.01530 3.12730 3.13942 -0.00096 -0.00228 3.14053 -3.13477 0.00692 0.00554 -3.13595 -0.00094 3.14018 -3.14125 -0.00014 -3.07088 0.03180 0.03651 3.13919 0.01522 -3.13745 -3.12194 0.00857 -0.03875 -3.14144 3.11411 0.01143 -2.16004 -0.05366 2.05856 0.97016 3.07654 -1.09442 0.99868 -2.18632 -2.18150 0.91668 -3.14028 0.00148 0.00009 -3.14133 -3.14151 0.00001 0.00058 -3.14108 -3.14126 0.00016 0.00041 -3.14136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000028 0.002669 0.000518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.849812e-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 1 1 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 14 15 15 16 16 17 18 19 19 20 21 21 21 22 14 30 12 13 18 31 20 32 23 33 23 9 12 14 13 15 11 12 18 13 19 17 16 24 17 21 23 22 20 25 22 26 27 28 29 1.3647 1.0508 1.2993 1.2726 1.3882 0.9923 1.3944 0.9898 1.3931 0.9967 1.254 1.4237 1.4748 1.4391 1.4883 1.4078 1.4345 1.4742 1.4362 1.5038 1.4072 1.4294 1.4187 1.0941 1.4217 1.5155 1.4981 1.4137 1.4123 1.0963 1.4081 1.1058 1.1016 1.1041 1.0959 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 18 20 23 9 9 12 8 8 13 11 11 12 10 10 13 2 2 8 3 3 9 1 1 8 9 9 16 15 15 17 14 14 16 4 4 10 11 11 20 5 5 19 16 16 16 26 26 27 18 18 20 6 6 7 1 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 30 31 32 33 12 14 14 13 15 15 12 18 18 13 19 19 8 10 10 9 11 11 8 17 17 16 24 24 17 21 21 16 23 23 10 22 22 20 25 25 19 22 22 26 27 28 27 28 28 20 29 29 7 17 17 106.2631 110.6756 111.3593 109.1627 122.1678 118.6263 119.2043 119.9492 120.6152 119.4346 119.7032 117.1232 123.1736 121.5707 121.8995 116.5298 118.7808 122.283 118.936 121.7044 120.6326 117.6629 120.924 119.0186 120.0288 121.4114 118.154 120.4341 118.7461 119.7746 121.4763 120.5334 119.7186 119.7102 119.1467 119.9534 120.8999 119.4664 117.9577 122.576 123.0296 116.5799 120.3905 111.5486 110.8706 110.7208 108.2267 106.3918 108.9299 120.2205 121.1161 118.6633 122.1573 112.3485 125.4469 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 30 30 31 31 32 32 33 33 12 12 14 14 9 9 14 14 9 9 12 12 8 8 15 15 8 8 13 13 12 12 18 18 11 11 18 18 11 11 12 12 10 10 19 19 10 10 13 13 1 1 8 8 9 9 24 24 15 15 21 21 15 15 15 17 17 17 14 14 16 16 4 4 10 10 11 11 25 25 5 5 19 1 1 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 18 18 20 20 23 23 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 21 21 23 23 23 23 22 22 22 22 20 20 20 20 22 22 22 8 17 10 22 19 22 7 17 13 15 13 15 2 10 2 10 1 17 1 17 3 11 3 11 16 24 16 24 13 19 13 19 2 8 2 8 4 22 4 22 3 9 3 9 20 25 20 25 16 23 16 23 17 21 17 21 14 23 14 23 26 27 28 26 27 28 6 7 6 7 20 29 20 29 5 22 5 22 18 29 18 1.8122 179.8653 -179.8465 0.0778 -0.0145 179.9865 5.9165 -176.4582 -0.8455 178.7864 179.6163 -0.7518 -178.6093 1.2407 0.9264 -179.2236 177.4407 -0.5928 -2.1114 179.855 -179.9104 0.0143 0.4534 -179.6219 0.6218 -179.6285 -179.7445 0.0052 -0.0225 -179.9355 -180.0185 0.0685 179.0614 -0.7831 -0.9429 179.2126 179.8786 -0.045 -0.1173 179.9591 -179.6578 0.4167 0.2597 -179.6658 -0.0478 179.9189 -179.965 0.0017 -175.9738 1.7856 2.0971 179.8565 0.8677 -179.756 -178.8763 0.5 -2.2169 -179.9764 178.4179 0.6584 -123.805 -3.1108 117.9155 55.5539 176.2481 -62.7257 57.1465 -125.3213 -125.0755 52.4566 -179.9211 0.0876 0.0018 -179.9894 -179.9973 0.0016 0.0376 -179.9635 -179.9801 0.0114 0.0209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.1669999999998 AuxInfo=1/0/N:21,15,19,22,16,20,9,11,18,17,10,8,13,14,12,23,5,4,3,1,2,6,7/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,23.1/rA:33OO1O1OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s3s9s11;s1s8;s9;s15;s14s16;s4s10;s11;s5s19;s16;s18s20;s6s7s17;s15;s19;s21;s21;s21;s22;s1;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.542340 0.000000 5.996950 5.344055 0.000000 5.098699 2.559380 6.003680 0.000000 8.487699 6.332971 5.042199 4.737052 0.000000 3.312841 5.640972 7.053789 8.136689 10.796743 0.000000 3.348148 5.738827 7.204537 8.257346 10.961323 2.273015 0.000000 2.419746 2.350240 3.602959 4.352300 6.486930 4.430054 4.548812 0.000000 3.683299 3.603484 2.349062 5.161788 6.183432 4.931607 5.065212 1.396383 0.000000 4.333319 2.346892 3.602786 2.429236 4.155133 6.866569 7.006169 2.546122 2.903829 0.000000 5.146864 3.601449 2.348791 3.688339 3.663336 7.200287 7.352093 2.904008 2.546113 1.396485 0.000000 2.857618 1.224306 4.119752 2.876736 5.632225 5.554991 5.675555 1.477263 2.494912 1.477138 2.495001 0.000000 4.914455 4.119168 1.224888 4.923722 4.873624 6.370861 6.519463 2.494836 1.477094 2.494821 1.477145 2.894865 0.000000 1.365672 2.797302 4.768530 5.227976 7.864795 3.191263 3.271268 1.400075 2.420825 3.823935 4.303884 2.487176 3.777645 0.000000 4.157984 4.769607 2.794948 6.537337 7.359696 4.424251 4.542088 2.420794 1.400127 4.303758 3.823956 3.777758 2.487080 2.792954 0.000000 3.646030 5.001237 4.188870 7.145233 8.593599 3.188633 3.267701 2.793691 2.420564 5.158793 4.966676 4.270914 3.769056 2.416289 1.395149 0.000000 2.366068 4.191225 4.999404 6.585478 8.814002 2.341427 2.392488 2.420511 2.793724 4.966632 5.158881 3.769181 4.270778 1.395183 2.416246 1.393456 0.000000 5.206358 2.791869 4.768231 1.363529 3.658524 7.996601 8.134101 3.823955 4.303700 1.400069 2.420794 2.487066 3.777594 4.973193 5.703726 6.525010 6.219670 0.000000 6.521478 4.766446 2.794493 4.155111 2.386653 8.563376 8.723232 4.303798 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4.224710 2.919042 5.726909 5.334331 6.030048 1.474759 2.537260 1.474224 2.515307 0.000000 4.960193 4.250520 1.272569 4.998489 4.943168 6.486632 6.625318 2.521491 1.488333 2.564740 1.503803 2.952275 0.000000 1.364695 2.804982 4.874307 5.300804 7.974939 2.992290 3.557976 1.439067 2.461939 3.851841 4.337940 2.513335 3.830722 0.000000 4.194214 4.848583 2.852549 6.615073 7.443300 4.706465 4.462117 2.459729 1.407759 4.355107 3.850681 3.822424 2.501243 2.830636 0.000000 3.708922 5.086616 4.271140 7.261891 8.713733 3.532603 3.100870 2.872308 2.465039 5.237607 5.025260 4.346741 3.817250 2.475756 1.418732 0.000000 2.407965 4.234058 5.098127 6.688944 8.937751 2.402505 2.448590 2.484567 2.836571 5.024588 5.210008 3.825537 4.324679 1.429443 2.444180 1.421678 0.000000 5.290415 2.955888 4.863990 1.388198 3.690653 7.838946 8.572435 3.880191 4.382583 1.436181 2.449244 2.559878 3.850381 5.071277 5.790167 6.653991 6.342384 0.000000 6.555989 4.910597 2.785608 4.222262 2.466940 8.563849 8.910272 4.304784 3.822748 2.484221 1.407216 3.819224 2.476311 5.743796 4.976438 6.259178 6.571092 2.834080 0.000000 7.192304 5.166852 4.197875 3.712283 1.394407 9.442276 9.933795 5.185145 4.994522 2.859985 2.435180 4.333639 3.784708 6.595077 6.250779 7.459381 7.597242 2.446417 1.412297 0.000000 4.969228 6.575828 5.204462 8.776152 9.980261 3.999873 3.046731 4.387483 3.843647 6.712553 6.372755 5.861987 5.037104 3.873864 2.538679 1.515485 2.562776 8.138916 7.513352 8.785831 0.000000 6.655943 4.366878 5.053042 2.425968 2.384121 9.125683 9.786644 5.017540 5.219584 2.479198 2.816869 3.847297 4.319188 6.316821 6.591322 7.628893 7.501701 1.413689 2.447293 1.408059 9.060043 0.000000 2.836417 5.163340 6.567978 7.771046 10.385305 1.393089 1.253967 3.853842 4.334628 6.362184 6.671411 5.044683 5.822737 2.531943 3.818312 2.525176 1.498080 7.603167 8.047106 9.028446 2.955501 8.836860 0.000000 5.288085 5.806228 2.501523 7.336623 7.491698 5.628926 5.214741 3.437038 2.152275 4.964953 4.168235 4.687512 2.676028 3.924481 1.094087 2.186862 3.442769 6.368801 5.060629 6.428038 2.750810 6.983439 4.708076 0.000000 7.255308 5.842558 2.390098 5.318001 2.773501 9.032077 9.232897 4.884068 4.101123 3.458010 2.151470 4.666678 2.620171 6.298615 5.025570 6.401231 6.934450 3.929817 1.096348 2.205425 7.505023 3.455974 8.431687 4.869694 0.000000 5.186846 6.977279 5.956395 9.265927 10.660511 3.621974 3.020706 4.914682 4.517363 7.297174 7.039001 6.365731 5.750269 4.230614 3.298497 2.179530 2.865965 8.702896 8.204583 9.450031 1.105750 9.670553 2.879714 3.554314 8.225769 0.000000 5.849587 7.193923 4.858872 9.191706 9.850325 5.046325 4.121517 4.875487 4.027494 6.974094 6.409832 6.327659 4.965613 4.643441 2.620986 2.167890 3.470485 8.409807 7.404988 8.748758 1.101604 9.190429 4.042660 2.369032 7.236791 1.788351 0.000000 5.183262 6.950977 5.897015 9.233075 10.604875 4.177395 2.601808 4.890658 4.477363 7.256230 6.989732 6.334560 5.698407 4.232995 3.254090 2.167889 2.898841 8.662401 8.150371 9.397527 1.104093 9.624019 2.955788 3.495653 8.167516 1.769396 1.794908 0.000000 7.464513 5.062147 6.116619 2.686219 2.573534 10.011629 10.742074 6.010559 6.296581 3.478033 3.912534 4.746607 5.414221 7.252661 7.676592 8.685457 8.491229 2.191094 3.429997 2.159651 10.130784 1.095939 9.783673 8.079377 4.353346 10.727107 10.280708 10.681290 0.000000 1.050771 1.524990 6.055574 4.167764 7.907957 3.861260 4.847528 2.409362 3.824806 3.680616 4.728677 2.244009 4.831152 1.941567 4.614318 4.416618 3.261208 4.444933 6.060937 6.524449 5.791194 5.843911 3.874046 5.683574 6.873582 6.073679 6.584466 6.059578 6.579877 0.000000 6.105324 3.621706 6.834480 0.992250 4.732598 8.801306 9.730853 5.371346 6.155990 3.272309 4.419817 3.903990 5.794853 6.291325 7.550959 8.239966 7.681132 1.970872 4.662594 3.864332 9.752729 2.462306 8.753315 8.229150 5.747114 10.246752 10.143519 10.213032 2.289333 5.096152 0.000000 9.008497 7.112517 4.814402 5.640411 0.989771 11.080461 11.434960 6.829667 6.329875 4.736657 3.933083 6.186632 4.910274 8.267675 7.389097 8.727459 9.105787 4.423158 2.538286 1.982260 9.898554 3.231836 10.584632 7.292488 2.425322 10.600895 9.660542 10.542386 3.548705 8.416173 5.650506 0.000000 3.615764 6.038707 8.267882 8.671378 11.779429 0.996655 2.392908 5.292992 5.989380 7.642725 8.149365 6.238761 7.453121 3.898145 5.593720 4.335959 3.263954 8.738634 9.539208 10.403914 4.573225 10.050043 1.961001 6.479916 10.011017 4.097000 5.641957 4.583813 10.914307 4.590765 9.608934 12.059306 0.000000 0.5700015 0.1502154 0.1206842 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= 241 241 241 241 241 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 10598 LenP2D= 34229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.31D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 240 240 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1140.46597177375 -1140.59412165490 -0.128149881153 -1140.69613842316 -0.102016768262 -1139.96039094462 0.735747478538 -1140.83605013687 -0.875659192246 -1140.88661633389 -0.050566197023 -1140.89638118304 -0.009764849152 -1140.89805252163 -0.001671338591 -1140.89813417965 -0.000081658010 -1140.89814322753 -0.000009047881 -1140.89828959583 -0.000146368308 -1140.89828881320 0.000000782632 -1140.89829008401 -0.000001270805 -1140.89829020139 -0.000000117379 -1140.89829023730 -0.000000035913 -1140.89829023854 -0.000000001245 -1140.89829023874 -0.000000000201 -1140.89829023879 -0.000000000043 -1140.89829023882 -0.000000000032 -1140.89829024 19 1.137560282199e+03 -6.399768379255e+03 2.256979811398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30940189e+00 6.52405162e-01 5.89272437e-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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.043022326 0.009694396 0.000296901 -0.017320260 -0.085405632 -0.000140099 0.009788623 0.068854348 0.000183188 -0.021939320 -0.013786954 -0.000122314 0.024163195 -0.008348172 0.000117331 0.002907986 0.003541288 0.028407986 -0.016615309 -0.004787762 -0.025397842 0.020448394 -0.006310784 -0.000438846 -0.000978813 0.009530291 0.000099329 -0.027467822 -0.015318209 -0.000205358 0.011855235 0.005996080 0.000039521 0.011799791 0.069841320 0.000277121 -0.008369900 -0.041169022 0.000003690 -0.001330359 -0.015753819 -0.000402418 0.009347182 0.003934665 -0.000606283 -0.003950685 0.015008015 -0.000402741 0.005054741 0.003607557 0.003453881 0.019708728 0.000782930 0.000095872 -0.009278778 0.009552979 -0.000017653 -0.011659249 -0.004578538 -0.000083789 -0.004335900 0.005314432 -0.000439969 0.013880506 0.003634294 0.000107036 -0.001096705 -0.007078655 -0.003664598 0.003472739 0.003492073 0.000036492 -0.004345632 0.007441557 -0.000010100 -0.007009652 -0.001508476 0.003702497 0.002530374 0.003463197 0.000147648 -0.006908332 -0.001686537 -0.003300317 0.005811961 -0.002626663 0.000009020 0.035750089 -0.016308026 -0.000062997 0.015116505 -0.009405763 0.000034230 0.005062904 0.016299921 0.000059406 -0.011069911 -0.005916331 -0.001775827 0.085405632 0.017481266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1140.92696021488 -1140.92708315975 -0.000122944866 -1140.92706874983 0.000014409919 -1140.92708543405 -0.000016684218 -1140.92718004993 -0.000094615884 -1140.92717772897 0.000002320961 -1140.92718077646 -0.000003047484 -1140.92718067501 0.000000101445 -1140.92718083534 -0.000000160326 -1140.92718083736 -0.000000002022 -1140.92718083772 -0.000000000357 -1140.92718083778 -0.000000000063 -1140.92718083781 -0.000000000034 -1140.92718083776 0.000000000051 -1140.92718084 14 1.135843957629e+03 -6.341792238278e+03 2.229129265992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -18.828164 -18.821752 -18.812992 -18.785255 -18.774797 -18.773126 -18.772870 -10.046837 -10.012237 -10.011730 -10.010309 -10.010216 -9.998614 -9.955720 -9.951511 -9.950563 -9.945015 -9.943774 -9.941809 -9.941052 -9.936988 -9.924579 -9.901462 -1.022192 -1.009108 -1.006472 -0.989270 -0.966814 -0.953308 -0.940452 -0.821703 -0.809070 -0.758456 -0.723636 -0.716977 -0.709628 -0.663763 -0.645072 -0.622911 -0.603712 -0.583776 -0.569086 -0.554688 -0.550549 -0.505383 -0.495300 -0.483919 -0.470762 -0.470230 -0.453828 -0.442987 -0.433237 -0.422113 -0.417011 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85940 0.94907 0.89977 1.22113 1.00299 1.22974 0.37561 0.21967 0.48494 1.13249 0.85921 0.96413 0.90072 1.30403 1.05194 1.02187 0.43369 0.22725 0.39744 1.13254 0.85914 0.97644 0.87007 1.34172 1.05748 0.96143 0.42234 0.21713 0.35188 1.13235 0.85934 0.95652 0.89747 1.14322 1.00971 1.29255 0.32850 0.24650 0.50586 1.13230 0.85944 0.94965 0.89679 1.09381 1.05865 1.30447 0.34539 0.25446 0.52103 1.13239 0.85934 0.95827 0.88946 1.12377 1.15985 1.15572 0.33598 0.37736 0.39014 1.13255 0.85914 0.97676 0.86703 1.14720 1.11942 1.10295 0.30013 0.40146 0.32580 1.17420 0.81378 0.73798 0.50095 0.89810 0.91519 0.83657 -0.04534 -0.12385 0.26984 1.17433 0.81367 0.75226 0.47955 0.91869 0.92133 0.77404 -0.04287 -0.33981 0.21692 1.17424 0.81378 0.74083 0.50395 0.89519 0.90514 0.83746 -0.06422 -0.21830 0.24290 1.17437 0.81369 0.75169 0.49904 0.91975 0.91181 0.76731 -0.07181 -0.34869 0.22223 1.17453 0.81364 0.78073 0.36818 0.93860 0.84953 0.70886 0.07085 0.07674 0.17792 1.17455 0.81358 0.78325 0.40765 0.93805 0.86367 0.68647 0.34369 0.08204 0.18996 1.17444 0.81371 0.77219 0.36403 0.94990 0.80867 0.76838 0.07621 0.03466 0.18077 1.17433 0.81389 0.74915 0.59732 0.90888 0.96088 0.75588 0.23530 0.25797 0.22100 1.17445 0.81379 0.75895 0.43512 0.92847 0.90724 0.72113 -0.07787 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0.331882 0.169030 0.360609 0.040421 -0.282920 0.057035 -0.674600 0.408258 0.084831 0.216609 -0.618008 0.361007 -0.819703 -0.569231 0.067897 0.294736 0.295465 0.238304 0.235057 0.273540 0.255145 0.389677 0.367087 0.372607 0.382965 0.00000 1.74379787e+00 4.86780451e-01 4.13116660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4323 1.2373 1.0500 4.7200 -106.1477 -128.1533 -134.7405 -4.7189 -8.0270 -0.5982 16.8662 -5.1395 -11.7267 -4.7189 -8.0270 -0.5982 100.1619 -24.0462 -8.1537 40.5089 -13.9672 56.0575 7.2879 -4.4093 -0.6799 5.3341 -7743.5853 -2145.0155 -209.9714 288.1177 -360.1319 -25.2143 36.5915 18.2557 44.3562 -1159.1841 -1468.0881 -398.4599 -47.9940 -1.7970 22.2749 0 -1140.9271808 5.016E-9 4.108E-5 12.5395812,-3.8210834,-8.7184978,-3.5083642,-5.9678974,-0.444759 C01 [X(C16H10O7)] 1.7437979 0.4867805 0.4131167 @ 0.000068739 0.000032076 -0.000016040 0.000068508 -0.000060316 0.000064758 -0.000022982 -0.000100237 -0.000041051 0.000040988 0.000021565 0.000003082 -0.000030254 0.000023856 -0.000001624 -0.000036877 -0.000005721 0.000022788 0.000051153 -0.000012185 0.000083317 -0.000063624 -0.000045563 0.000035839 0.000016457 0.000014459 -0.000033743 0.000084431 0.000043962 0.000021552 -0.000051897 -0.000005541 -0.000038424 0.000000778 0.000107973 -0.000117972 0.000033238 0.000075789 0.000118702 -0.000027224 -0.000046029 0.000065159 0.000020052 0.000023367 0.000000241 0.000010053 -0.000048912 -0.000018665 -0.000030800 0.000037368 0.000008995 -0.000051856 -0.000061967 0.000012090 0.000008524 -0.000007821 -0.000008421 0.000032026 0.000022223 -0.000000489 -0.000018441 -0.000042350 -0.000004622 -0.000029031 -0.000008940 -0.000003010 -0.000034421 0.000022766 -0.000128786 -0.000019900 -0.000006265 -0.000005184 0.000012515 0.000000645 -0.000002070 0.000010234 0.000013740 0.000003282 -0.000010567 0.000010078 -0.000002123 0.000009518 0.000004059 0.000003529 0.000010340 0.000016536 -0.000000937 -0.000061924 -0.000020436 -0.000033792 -0.000018820 0.000012373 0.000001314 0.000002825 -0.000008722 -0.000002699 0.000028236 -0.000001831 0.000015006 304.1669999999998 AuxInfo=1/0/N:21,15,19,22,16,20,9,11,18,17,10,8,13,14,12,23,5,4,3,1,2,6,7/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,23.1/rA:33OO1O1OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s3s9s11;s1s8;s9;s15;s14s16;s4s10;s11;s5s19;s16;s18s20;s6s7s17;s15;s19;s21;s21;s21;s22;s1;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000160483 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H10O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.1669999999998 0 1 AuxInfo=1/0/N:21,15,19,22,16,20,9,11,18,17,10,8,13,14,12,23,5,4,3,1,2,6,7/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,23.1/rA:33OO1O1OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s3s9s11;s1s8;s9;s15;s14s16;s4s10;s11;s5s19;s16;s18s20;s6s7s17;s15;s19;s21;s21;s21;s22;s1;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12405.inp" -scrdir="/scratch/" chk=000160483-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 000160483 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000155 0.000043 0.013029 0.002720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.937962e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1835.8917975051 250 592 250 81 81 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 33 33 33 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 0 304.1669999999998 AuxInfo=1/0/N:21,15,19,22,16,20,9,11,18,17,10,8,13,14,12,23,5,4,3,1,2,6,7/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,23.1/rA:33OO1O1OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s3s9s11;s1s8;s9;s15;s14s16;s4s10;s11;s5s19;s16;s18s20;s6s7s17;s15;s19;s21;s21;s21;s22;s1;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.490188 0.000000 6.095800 5.523044 0.000000 5.156511 2.666446 6.111160 0.000000 8.586492 6.524954 5.098790 4.809688 0.000000 2.879008 5.236718 7.318104 7.849016 10.812023 0.000000 3.818375 6.151262 7.263657 8.751909 11.274349 2.317903 0.000000 2.439629 2.389151 3.686463 4.390483 6.555764 4.349203 4.816389 0.000000 3.717784 3.696372 2.413568 5.232537 6.261233 5.035725 5.161205 1.423741 0.000000 4.335894 2.430525 3.714550 2.435521 4.252812 6.709174 7.318414 2.540093 2.947386 0.000000 5.166519 3.712714 2.414751 3.721305 3.733389 7.180036 7.559269 2.898946 2.560229 1.434471 0.000000 2.862690 1.299261 4.224710 2.919042 5.726909 5.334331 6.030048 1.474759 2.537260 1.474224 2.515307 0.000000 4.960193 4.250520 1.272569 4.998489 4.943168 6.486631 6.625317 2.521491 1.488332 2.564740 1.503802 2.952275 0.000000 1.364695 2.804982 4.874307 5.300803 7.974938 2.992290 3.557977 1.439066 2.461938 3.851840 4.337940 2.513334 3.830721 0.000000 4.194215 4.848583 2.852549 6.615074 7.443300 4.706465 4.462118 2.459729 1.407759 4.355107 3.850680 3.822424 2.501243 2.830636 0.000000 3.708922 5.086617 4.271141 7.261892 8.713733 3.532603 3.100870 2.872309 2.465040 5.237607 5.025260 4.346742 3.817249 2.475757 1.418732 0.000000 2.407965 4.234059 5.098127 6.688945 8.937751 2.402504 2.448589 2.484567 2.836571 5.024588 5.210009 3.825538 4.324679 1.429444 2.444180 1.421679 0.000000 5.290415 2.955888 4.863990 1.388198 3.690653 7.838946 8.572435 3.880191 4.382583 1.436181 2.449244 2.559879 3.850382 5.071277 5.790167 6.653992 6.342385 0.000000 6.555989 4.910597 2.785608 4.222262 2.466940 8.563849 8.910273 4.304785 3.822748 2.484221 1.407216 3.819224 2.476311 5.743796 4.976438 6.259178 6.571093 2.834081 0.000000 7.192305 5.166853 4.197875 3.712283 1.394407 9.442275 9.933795 5.185146 4.994523 2.859986 2.435181 4.333640 3.784709 6.595077 6.250780 7.459381 7.597243 2.446417 1.412298 0.000000 4.969227 6.575828 5.204462 8.776152 9.980261 3.999873 3.046732 4.387483 3.843646 6.712553 6.372755 5.861986 5.037103 3.873864 2.538679 1.515484 2.562776 8.138916 7.513352 8.785831 0.000000 6.655944 4.366879 5.053042 2.425968 2.384121 9.125683 9.786644 5.017541 5.219584 2.479199 2.816869 3.847297 4.319188 6.316821 6.591323 7.628893 7.501702 1.413689 2.447293 1.408058 9.060044 0.000000 2.836417 5.163340 6.567979 7.771046 10.385305 1.393089 1.253967 3.853842 4.334628 6.362183 6.671411 5.044683 5.822737 2.531943 3.818312 2.525176 1.498079 7.603167 8.047106 9.028446 2.955501 8.836860 0.000000 5.288085 5.806228 2.501523 7.336623 7.491698 5.628926 5.214742 3.437038 2.152274 4.964952 4.168235 4.687512 2.676027 3.924481 1.094086 2.186862 3.442769 6.368801 5.060629 6.428039 2.750810 6.983439 4.708075 0.000000 7.255308 5.842558 2.390098 5.318001 2.773501 9.032076 9.232897 4.884068 4.101122 3.458010 2.151469 4.666678 2.620171 6.298614 5.025570 6.401230 6.934449 3.929817 1.096347 2.205425 7.505022 3.455974 8.431686 4.869694 0.000000 5.186845 6.977279 5.956396 9.265927 10.660512 3.621974 3.020706 4.914682 4.517363 7.297174 7.039001 6.365731 5.750268 4.230615 3.298497 2.179529 2.865964 8.702896 8.204583 9.450031 1.105750 9.670554 2.879714 3.554315 8.225768 0.000000 5.849587 7.193923 4.858872 9.191706 9.850325 5.046325 4.121518 4.875487 4.027493 6.974094 6.409831 6.327659 4.965613 4.643442 2.620986 2.167889 3.470485 8.409807 7.404987 8.748759 1.101604 9.190429 4.042660 2.369032 7.236790 1.788352 0.000000 5.183262 6.950976 5.897015 9.233075 10.604874 4.177394 2.601809 4.890657 4.477363 7.256230 6.989731 6.334559 5.698406 4.232995 3.254089 2.167888 2.898840 8.662400 8.150370 9.397527 1.104093 9.624019 2.955787 3.495652 8.167515 1.769396 1.794908 0.000000 7.464514 5.062148 6.116619 2.686219 2.573534 10.011629 10.742074 6.010559 6.296582 3.478034 3.912534 4.746608 5.414222 7.252661 7.676593 8.685457 8.491229 2.191095 3.429997 2.159650 10.130784 1.095939 9.783674 8.079377 4.353346 10.727107 10.280708 10.681290 0.000000 1.050771 1.524990 6.055574 4.167764 7.907957 3.861259 4.847528 2.409362 3.824806 3.680616 4.728678 2.244010 4.831152 1.941567 4.614319 4.416619 3.261209 4.444934 6.060938 6.524450 5.791194 5.843912 3.874046 5.683573 6.873582 6.073679 6.584466 6.059578 6.579878 0.000000 6.105325 3.621706 6.834480 0.992251 4.732598 8.801306 9.730853 5.371347 6.155991 3.272310 4.419817 3.903990 5.794853 6.291325 7.550959 8.239967 7.681133 1.970872 4.662594 3.864332 9.752729 2.462306 8.753315 8.229150 5.747114 10.246752 10.143519 10.213032 2.289333 5.096153 0.000000 9.008498 7.112517 4.814402 5.640411 0.989770 11.080461 11.434961 6.829668 6.329876 4.736658 3.933083 6.186632 4.910275 8.267675 7.389097 8.727459 9.105788 4.423158 2.538286 1.982260 9.898554 3.231836 10.584632 7.292488 2.425323 10.600895 9.660542 10.542386 3.548705 8.416174 5.650506 0.000000 3.615764 6.038707 8.267882 8.671379 11.779430 0.996656 2.392908 5.292992 5.989380 7.642725 8.149365 6.238761 7.453121 3.898146 5.593721 4.335959 3.263954 8.738635 9.539209 10.403915 4.573225 10.050044 1.961002 6.479916 10.011017 4.097000 5.641958 4.583813 10.914308 4.590765 9.608935 12.059307 0.000000 C16H10O7 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 0 304.1669999999998 AuxInfo=1/0/N:21,15,19,22,16,20,9,11,18,17,10,8,13,14,12,23,5,4,3,1,2,6,7/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,23.1/rA:33OO1O1OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s3s9s11;s1s8;s9;s15;s14s16;s4s10;s11;s5s19;s16;s18s20;s6s7s17;s15;s19;s21;s21;s21;s22;s1;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5700015 0.1502154 0.1206842 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= 12561 NPrTT= 66216 LenC2= 10598 LenP2D= 34229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.31D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 240 240 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1140.49946506223 -1140.61363073508 -0.114165672859 -1140.68153092454 -0.067900189455 -1140.04093891188 0.640592012660 -1140.88457247503 -0.843633563154 -1140.92043836285 -0.035865887819 -1140.92624402695 -0.005805664098 -1140.92703369920 -0.000789672245 -1140.92705814656 -0.000024447369 -1140.92707506939 -0.000016922828 -1140.92707773348 -0.000002664085 -1140.92718643940 -0.000108705922 -1140.92718641787 0.000000021533 -1140.92718664543 -0.000000227558 -1140.92718696095 -0.000000315523 -1140.92718699003 -0.000000029081 -1140.92718699115 -0.000000001120 -1140.92718699146 -0.000000000313 -1140.92718699142 0.000000000046 -1140.92718699141 0.000000000003 -1140.92718699 20 1.135843949013e+03 -6.341792138218e+03 2.229129204708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327024. IVT= 209524 IEndB= 209524 NGot= 939524096 MDV= 447103573 LenX= 447103573 LenY= 447040632 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= 31375 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500127535. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.62D+03 3.03D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 3.80D+02 3.40D+00. 99 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.78D+00 1.53D-01. 99 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.61D-03 2.92D-03. 91 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 5.20D-07 7.08D-05. 25 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 5.67D-11 5.45D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.13D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 515 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.583 1.127 230.675 3.626 -0.726 86.890 759.034 44.116 620.099 22.522 -1.014 151.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3055S Tue Sep 5 17:24:44 2017 -18.82816 -18.82175 -18.81299 -18.78526 -18.77479 -18.77313 -18.77287 -10.04684 -10.01224 -10.01173 -10.01031 -10.01022 -9.99861 -9.95572 -9.95151 -9.95056 -9.94502 -9.94377 -9.94181 -9.94105 -9.93699 -9.92458 -9.90146 -1.02219 -1.00911 -1.00647 -0.98927 -0.96681 -0.95331 -0.94045 -0.82170 -0.80907 -0.75846 -0.72364 -0.71698 -0.70963 -0.66376 -0.64507 -0.62291 -0.60371 -0.58378 -0.56909 -0.55469 -0.55055 -0.50538 -0.49530 -0.48392 -0.47076 -0.47023 -0.45383 -0.44299 -0.43324 -0.42211 -0.41701 -0.40401 -0.40077 -0.39600 -0.38764 -0.38574 -0.37878 -0.37480 -0.37393 -0.36428 -0.35967 -0.34857 -0.34594 -0.34334 -0.34205 -0.33421 -0.33129 -0.31047 -0.30421 -0.29384 -0.27688 -0.25418 -0.24461 -0.23835 -0.23188 -0.23018 -0.22107 -0.21590 -0.14921 -0.09638 -0.08118 -0.05166 -0.04455 -0.00364 0.00184 0.00549 0.01129 0.04127 0.06694 0.07709 0.08981 0.09365 0.10326 0.11797 0.13063 0.13101 0.14328 0.14928 0.15416 0.16080 0.16450 0.16577 0.18162 0.18694 0.19262 0.19980 0.20736 0.21536 0.22222 0.22880 0.23277 0.23958 0.24358 0.25341 0.25625 0.26255 0.26920 0.27669 0.28119 0.28674 0.29328 0.30008 0.30465 0.31241 0.32068 0.32341 0.32978 0.33602 0.33730 0.34438 0.34892 0.35871 0.35994 0.36359 0.36835 0.36887 0.37812 0.38504 0.39583 0.39842 0.40378 0.41591 0.42741 0.43624 0.44110 0.44384 0.46066 0.46676 0.47163 0.47973 0.48803 0.49373 0.50361 0.50838 0.53022 0.53474 0.55062 0.55765 0.56701 0.57829 0.58400 0.59989 0.60779 0.62124 0.63582 0.64535 0.65933 0.66006 0.67152 0.68126 0.69162 0.70926 0.71606 0.72797 0.74056 0.75253 0.76325 0.78810 0.80967 0.81357 0.81606 0.82476 0.83061 0.83840 0.84026 0.85581 0.87548 0.88633 0.90198 0.92102 0.94923 0.95692 0.97044 0.97721 1.00214 1.00963 1.02855 1.03969 1.05357 1.07120 1.08442 1.10075 1.11301 1.11769 1.12432 1.13452 1.16160 1.16908 1.19476 1.20287 1.20447 1.23422 1.26618 1.31056 1.32123 1.36185 1.40143 1.56850 1.63609 1.67989 1.70166 1.71559 1.72893 1.77534 22.20376 22.41067 22.47180 22.50174 22.53984 22.56704 22.59550 22.61247 22.63093 22.65502 22.68283 22.70505 22.71092 22.73552 22.76335 22.79955 41.44135 41.47649 41.50006 41.52174 41.53319 41.54762 41.55535 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 O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.374606 -0.292769 -0.190178 -0.372029 -0.415992 -0.382271 -0.232431 0.022551 0.331883 0.169025 0.360600 0.040479 -0.282923 0.057024 -0.674601 0.408258 0.084832 0.216622 -0.618021 0.361012 -0.819726 -0.569236 0.067883 0.294741 0.295470 0.238312 0.235060 0.273548 0.255144 0.389677 0.367088 0.372607 0.382969 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O C C C C C C C C C C C C C C C C 0.015071 -0.292769 -0.190178 -0.004942 -0.043385 0.000698 -0.232431 0.022551 0.331883 0.169025 0.360600 0.040479 -0.282923 0.057024 -0.379860 0.408258 0.084832 0.216622 -0.322552 0.361012 -0.072806 -0.314092 0.067883 0.00000 1.73807226e+00 4.78735293e-01 4.45590964e-01 3.80583008e+02 1.12650115e+00 2.30675356e+02 3.62565569e+00 -7.26144510e-01 8.68896047e+01 -6.9183 0.0002 0.0005 0.0007 3.2122 3.3240 33.0117 44.4123 54.3576 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0115 44.4075 54.3540 70.4175 112.3831 121.0113 129.1284 142.7723 174.6415 190.4235 211.1674 229.0384 245.1982 257.8081 262.7555 295.1669 323.3454 328.0110 369.6071 405.2943 414.6268 421.4659 422.4691 435.1789 446.5563 460.0142 479.2832 517.3207 535.4758 547.6850 552.9022 582.6075 593.6842 597.9541 617.6435 635.2875 671.8787 698.3844 708.4099 741.0116 754.7643 769.4442 781.6290 838.8458 847.4776 899.3274 908.6502 937.5661 971.2049 992.8467 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