Gaussian 09 GINC-KIMIK2133 CBGUSER 000069911 EM64L-G09RevD.01 10-Jun-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 208.17059999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,8,9,7,12,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:29O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s3;s4;s5;s6;s1s2;s8;s9;s10s13;s11s14;s12;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17920.inp" -scrdir="/scratch/" chk=000069911.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069911 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 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 1 1 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 17 12 3 4 12 5 8 6 9 7 10 7 11 18 13 19 14 20 15 21 16 22 17 15 23 16 24 25 26 27 28 29 1.2403 1.4049 1.4049 1.4676 1.4121 1.4049 1.412 1.4048 1.405 1.4048 1.4049 1.4049 1.0901 1.3949 1.0871 1.395 1.0871 1.3949 1.0881 1.3949 1.088 1.5182 1.3912 1.0861 1.3912 1.0861 1.0861 1.0861 1.093 1.0936 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 3 3 13 4 4 14 5 5 15 6 6 16 1 1 2 8 8 15 9 9 16 10 10 13 11 11 14 12 12 12 27 27 28 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 17 17 17 4 12 12 5 8 8 6 9 9 7 10 10 7 11 11 6 18 18 13 19 19 14 20 20 15 21 21 16 22 22 2 17 17 15 23 23 16 24 24 13 25 25 14 26 26 27 28 29 28 29 29 121.3854 119.3144 119.3002 119.3108 121.4239 119.2653 119.3078 121.4219 119.2703 119.3016 119.2746 121.4238 119.3068 119.2748 121.4184 121.3875 119.3045 119.308 120.7401 122.0468 117.213 120.7346 122.0554 117.21 120.738 120.5197 118.7423 120.7349 120.5217 118.7434 120.9297 119.2342 119.8361 119.9906 119.995 120.0144 119.9951 119.9942 120.0107 119.9914 119.9746 120.0339 119.9904 119.9769 120.0328 109.242 110.5947 109.2493 108.714 110.32 108.7134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 12 12 3 3 12 12 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 1 1 1 2 2 2 8 8 23 23 9 9 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 15 15 15 15 16 16 16 16 5 8 5 8 6 9 6 9 1 17 1 17 7 10 7 10 13 19 13 19 7 11 7 11 14 20 14 20 6 18 6 18 15 21 15 21 5 18 5 18 16 22 16 22 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 27 28 29 27 28 29 10 25 10 25 11 26 11 26 -0.0009 179.9961 -179.9579 0.0391 0.0102 -179.9961 179.9672 -0.0391 -90.028 90.0006 90.0141 -89.9573 -0.0085 179.9898 179.9945 -0.0072 -179.9959 0.1137 0.0011 -179.8894 -0.01 179.9914 179.9962 -0.0025 -179.9993 -0.1077 -0.0056 179.886 0.0086 -179.9929 -179.9896 0.0088 0.0057 -179.9983 -179.996 0.0 0.0007 -179.9978 179.9993 0.0008 0.0088 -179.9993 -179.9899 0.0021 0.0067 -179.9697 179.9023 -0.0741 0.0075 179.977 -179.8892 0.0804 0.002 179.99 -179.994 -0.0061 -0.007 -179.9985 -179.999 0.0095 -60.3856 179.9977 60.3771 119.5864 -0.0304 -119.651 -0.0083 -179.9962 179.9681 -0.0198 -0.0012 179.9903 -179.9707 0.0207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7428 LenP2D= 25292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.91D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00525 0.00796 0.01194 0.01740 0.01921 0.01982 0.02000 0.02002 0.02004 0.02006 0.02009 0.02025 0.02083 0.02086 0.02090 0.02092 0.02092 0.02097 0.02168 0.02169 0.02173 0.02177 0.02185 0.02186 0.06935 0.07358 0.12815 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16038 0.16145 0.22000 0.22007 0.22581 0.22619 0.23579 0.23798 0.24466 0.24641 0.24991 0.24999 0.25001 0.25046 0.30545 0.34034 0.34472 0.34485 0.34801 0.34906 0.35034 0.35062 0.35151 0.35173 0.35269 0.35270 0.35273 0.35328 0.37595 0.40626 0.41121 0.41544 0.41721 0.42303 0.43823 0.44606 0.44820 0.45021 0.45575 0.45795 0.45799 0.45807 0.46760 0.48899 0.86485 RFO step: Lambda=-1.64715267D-06. 1 2 3 0.00190774 0.00000183 0.00000000 0.00000122 0.00000019 0.00000019 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 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 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 2.38225 2.69220 2.69221 2.87046 2.76138 2.72741 2.76138 2.72741 2.67353 2.72365 2.67354 2.72365 2.07368 2.62888 2.07102 2.62888 2.07102 2.62743 2.07228 2.62743 2.07229 2.89071 2.71768 2.07026 2.71768 2.07026 2.06999 2.06999 2.08986 2.08035 2.08985 2.11441 2.08424 2.08426 2.08022 2.13816 2.06481 2.08022 2.13816 2.06480 2.08475 2.07590 2.12254 2.08474 2.07590 2.12254 2.12191 2.08064 2.08064 2.11261 2.08130 2.08905 2.11261 2.08130 2.08904 2.11245 2.06789 2.10284 2.11245 2.06789 2.10284 2.12609 2.11213 2.04496 2.10409 2.09439 2.08467 2.10409 2.09439 2.08467 2.09649 2.10029 2.08640 2.09648 2.10029 2.08640 1.90743 1.96475 1.90742 1.91029 1.86069 1.91035 0.01672 -3.12746 -3.09960 0.03939 -0.01672 3.12745 3.09960 -0.03941 -1.58335 1.55877 1.58307 -1.55800 -0.00592 3.13528 3.13816 -0.00383 -3.13288 0.03177 0.00613 -3.11239 0.00592 -3.13529 -3.13815 0.00383 3.13289 -0.03175 -0.00615 3.11240 -0.00470 3.13833 3.13729 -0.00286 -0.00170 3.13789 3.13949 -0.00410 0.00471 -3.13833 -3.13728 0.00287 0.00171 -3.13790 -3.13949 0.00408 -0.00292 -3.13602 3.11551 -0.01759 0.00293 3.13603 -3.11551 0.01759 0.00507 3.14077 -3.13449 0.00121 -0.00507 -3.14078 3.13450 -0.00121 -1.01520 3.14147 1.01489 2.12587 -0.00064 -2.12722 -0.00279 -3.13854 3.13036 -0.00539 0.00278 3.13854 -3.13037 0.00539 -0.00062 -0.00004 -0.00004 0.00004 -0.00040 -0.00002 -0.00040 -0.00001 0.00006 -0.00004 0.00006 -0.00004 -0.00005 0.00000 -0.00005 0.00000 -0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00005 -0.00002 -0.00005 -0.00003 -0.00003 -0.00006 -0.00001 -0.00005 0.00002 -0.00001 -0.00002 0.00001 -0.00007 0.00006 0.00001 -0.00007 0.00006 -0.00001 0.00008 -0.00007 0.00000 0.00008 -0.00008 -0.00003 0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 0.00015 0.00012 -0.00027 -0.00002 0.00011 -0.00010 -0.00002 0.00011 -0.00010 -0.00001 0.00010 -0.00009 -0.00001 0.00010 -0.00009 0.00004 -0.00002 0.00005 -0.00004 0.00002 -0.00005 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00003 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00010 -0.00020 -0.00020 0.00032 -0.00004 0.00015 -0.00005 0.00015 -0.00011 0.00012 -0.00011 0.00012 0.00001 -0.00024 0.00000 -0.00024 0.00000 -0.00021 0.00002 -0.00021 0.00002 -0.00021 0.00019 -0.00002 0.00019 -0.00002 -0.00004 -0.00004 0.00006 -0.00015 0.00006 0.00009 -0.00005 -0.00005 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00041 0.00038 0.00003 -0.00041 0.00038 0.00004 -0.00034 0.00030 0.00004 -0.00034 0.00030 0.00015 0.00021 -0.00036 -0.00001 0.00023 -0.00022 -0.00001 0.00023 -0.00022 0.00000 0.00025 -0.00025 0.00000 0.00024 -0.00025 0.00008 0.00001 0.00008 0.00014 -0.00046 0.00014 0.00025 0.00026 0.00071 0.00072 -0.00025 -0.00026 -0.00071 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0.00037 -0.00010 -0.00028 0.00037 -0.00010 -0.00029 0.00036 -0.00007 -0.00029 0.00036 -0.00007 0.00055 0.00041 -0.00096 0.00003 0.00055 -0.00058 0.00003 0.00055 -0.00058 0.00005 0.00044 -0.00049 0.00005 0.00044 -0.00049 0.00029 -0.00024 0.00038 -0.00049 0.00064 -0.00051 0.00032 0.00030 0.00113 0.00111 -0.00032 -0.00032 -0.00113 -0.00113 0.00065 -0.00165 0.00144 -0.00086 -0.00023 0.00007 -0.00021 0.00009 -0.00031 0.00021 -0.00033 0.00019 0.00023 -0.00006 0.00023 -0.00007 0.00033 -0.00024 0.00033 -0.00023 0.00014 -0.00007 -0.00016 -0.00037 0.00039 -0.00031 0.00069 -0.00001 -0.00015 0.00006 0.00016 0.00037 -0.00041 0.00032 -0.00071 0.00001 0.00011 0.00094 -0.00041 0.00042 -0.00013 -0.00097 0.00043 -0.00040 -0.00062 -0.00034 0.00009 0.00037 0.00062 0.00036 -0.00012 -0.00038 -0.00184 -0.00125 -0.00070 0.00044 0.00103 0.00157 0.00038 0.00009 -0.00045 -0.00074 -0.00035 -0.00009 0.00047 0.00073 -0.00076 -0.00018 -0.00018 0.00031 -0.00094 0.00006 -0.00094 0.00006 0.00011 -0.00001 0.00011 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-0.00053 0.00028 -0.00009 -0.00090 0.00055 -0.00026 -0.00047 -0.00024 0.00023 0.00046 0.00047 0.00026 -0.00026 -0.00047 -0.00159 -0.00123 -0.00092 0.00065 0.00100 0.00131 0.00025 0.00001 -0.00055 -0.00078 -0.00022 -0.00001 0.00057 0.00079 2.38149 2.69203 2.69203 2.87077 2.76043 2.72747 2.76044 2.72747 2.67365 2.72364 2.67365 2.72364 2.07356 2.62877 2.07090 2.62877 2.07090 2.62726 2.07218 2.62726 2.07218 2.89060 2.71780 2.07013 2.71780 2.07013 2.06991 2.06991 2.08974 2.08027 2.08973 2.11448 2.08421 2.08420 2.08023 2.13795 2.06501 2.08022 2.13796 2.06500 2.08476 2.07614 2.12229 2.08477 2.07614 2.12228 2.12178 2.08070 2.08070 2.11236 2.08125 2.08933 2.11236 2.08126 2.08932 2.11220 2.06791 2.10307 2.11221 2.06790 2.10307 2.12680 2.11275 2.04363 2.10410 2.09517 2.08387 2.10411 2.09517 2.08387 2.09654 2.10097 2.08566 2.09654 2.10097 2.08566 1.90779 1.96451 1.90787 1.90994 1.86086 1.90998 0.01729 -3.12691 -3.09777 0.04122 -0.01730 3.12687 3.09777 -0.04125 -1.58294 1.55692 1.58472 -1.55861 -0.00619 3.13520 3.13790 -0.00390 -3.13302 0.03223 0.00598 -3.11195 0.00619 -3.13521 -3.13787 0.00392 3.13304 -0.03223 -0.00600 3.11192 -0.00473 3.13804 3.13708 -0.00335 -0.00132 3.13759 3.14006 -0.00421 0.00472 -3.13804 -3.13707 0.00336 0.00131 -3.13759 -3.14009 0.00420 -0.00285 -3.13515 3.11498 -0.01732 0.00284 3.13514 -3.11497 0.01733 0.00459 3.14053 -3.13426 0.00167 -0.00460 -3.14052 3.13425 -0.00168 -1.01679 3.14023 1.01397 2.12652 0.00036 -2.12591 -0.00254 -3.13853 3.12981 -0.00617 0.00256 3.13853 -3.12980 0.00617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000616 0.000081 0.007999 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.652761e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 17 12 3 4 12 5 8 6 9 7 10 7 11 18 13 19 14 20 15 21 16 22 17 15 23 16 24 25 26 27 28 29 1.2606 1.4247 1.4247 1.519 1.4613 1.4433 1.4613 1.4433 1.4148 1.4413 1.4148 1.4413 1.0973 1.3911 1.0959 1.3911 1.0959 1.3904 1.0966 1.3904 1.0966 1.5297 1.4381 1.0955 1.4381 1.0955 1.0954 1.0954 1.1059 1.1009 1.1059 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 3 3 13 4 4 14 5 5 15 6 6 16 1 1 2 8 8 15 9 9 16 10 10 13 11 11 14 12 12 12 27 27 28 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 17 17 17 4 12 12 5 8 8 6 9 9 7 10 10 7 11 11 6 18 18 13 19 19 14 20 20 15 21 21 16 22 22 2 17 17 15 23 23 16 24 24 13 25 25 14 26 26 27 28 29 28 29 29 121.1466 119.4184 119.4194 119.1876 122.5074 118.3048 119.1878 122.5075 118.3045 119.4472 118.9402 121.6125 119.447 118.9404 121.6125 121.5762 119.212 119.2117 121.0437 119.2496 119.6936 121.0439 119.2497 119.6933 121.0347 118.4813 120.4839 121.0347 118.4812 120.484 121.8162 121.0164 117.1674 120.5555 119.9998 119.4429 120.5555 119.9997 119.443 120.1198 120.3377 119.5416 120.1197 120.3377 119.5417 109.2875 112.5719 109.287 109.4518 106.6096 109.455 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 4 4 12 12 3 3 12 12 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 1 1 1 2 2 2 8 8 23 23 9 9 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 15 15 15 15 16 16 16 5 8 5 8 6 9 6 9 1 17 1 17 7 10 7 10 13 19 13 19 7 11 7 11 14 20 14 20 6 18 6 18 15 21 15 21 5 18 5 18 16 22 16 22 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 27 28 29 27 28 29 10 25 10 25 11 26 11 0.9582 -179.1905 -177.5941 2.2572 -0.958 179.1899 177.5943 -2.2578 -90.7191 89.3108 90.7033 -89.2667 -0.3393 179.6383 179.8032 -0.2192 -179.501 1.8204 0.3515 -178.3271 0.3389 -179.6391 -179.8027 0.2192 179.5013 -1.8191 -0.3521 178.3275 -0.2695 179.8131 179.7534 -0.1639 -0.0976 179.7881 179.8796 -0.2348 0.2697 -179.8129 -179.7528 0.1645 0.0979 -179.7885 -179.8797 0.2339 -0.1671 -179.6808 178.5056 -1.008 0.168 179.6816 -178.5058 1.0078 0.2903 179.9528 -179.5931 0.0694 -0.2904 -179.9533 179.5938 -0.0692 -58.1669 179.9928 58.1488 121.8034 -0.0369 -121.8809 -0.1598 -179.825 179.3565 -0.3087 0.1593 179.8249 -179.357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:17,15,16,13,14,10,11,8,9,7,12,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:29O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s3;s4;s5;s6;s1s2;s8;s9;s10s13;s11s14;s12;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358730 0.000000 3.230236 1.404857 0.000000 3.229950 1.404869 2.450100 0.000000 4.507510 2.431002 1.412051 2.827948 0.000000 4.507235 2.430971 2.827887 1.412047 2.450200 0.000000 5.007224 2.787390 2.430971 2.430948 1.404954 1.404857 0.000000 3.402129 2.450600 1.404912 3.739284 2.430484 4.232732 3.710884 0.000000 3.401503 2.450500 3.739172 1.404813 4.232694 2.430457 3.710778 4.901100 0.000000 5.574282 3.710853 2.430517 4.232698 1.404817 3.739272 2.450600 2.785797 5.637477 0.000000 5.573887 3.710891 4.232694 2.430565 3.739301 1.404873 2.450500 5.637572 2.785883 4.901100 0.000000 1.240311 1.467645 2.479225 2.479055 3.771933 3.771796 4.255034 2.857036 2.856643 4.909659 4.909536 0.000000 4.730810 3.724742 2.433721 4.883810 2.808398 5.080970 4.213294 1.394919 6.148905 2.412801 6.456431 4.251829 0.000000 4.730186 3.724678 4.883712 2.433624 5.080913 2.808318 4.213118 6.148932 1.394983 6.456328 2.412766 4.251500 7.317400 0.000000 5.667296 4.213261 2.808461 5.080943 2.433623 4.883812 3.724755 2.412780 6.456361 1.394931 6.148930 5.102905 1.391250 7.448451 0.000000 5.666737 4.213259 5.080903 2.808448 4.883810 2.433621 3.724625 6.456433 2.412881 6.148895 1.394916 5.102672 7.448516 1.391241 7.317400 0.000000 2.383827 2.583814 3.421663 3.421118 4.681825 4.681461 5.180161 3.562113 3.560987 5.730105 5.729645 1.518211 4.863888 4.862756 5.806716 5.805895 0.000000 6.076856 3.877458 3.416946 3.416937 2.159011 2.158962 1.090069 4.586284 4.586209 2.682418 2.682310 5.345103 4.847165 4.847005 4.072327 4.072202 6.240520 0.000000 2.904473 2.728313 2.185473 4.128310 3.431645 4.903381 4.611078 1.087085 5.071391 3.871962 6.287313 2.532543 2.124723 6.414774 3.378078 6.931575 3.050580 5.558110 0.000000 2.903860 2.728335 4.128320 2.185483 4.903445 3.431674 4.611062 5.071510 1.087097 6.287312 3.872055 2.532209 6.414850 2.124755 6.931603 3.378144 3.049292 5.558107 5.006600 0.000000 6.558782 4.597129 3.422907 4.882704 2.170281 4.103044 2.702584 3.873742 6.265683 1.088132 5.043514 5.887373 3.390050 6.906648 2.142350 6.387451 6.710592 2.474302 4.959561 7.026584 0.000000 6.558319 4.597078 4.882633 3.422860 4.103026 2.170263 2.702465 6.265700 3.873721 5.043508 1.088023 5.887177 6.906705 3.389927 6.387465 2.142258 6.710140 2.474202 7.026506 4.959546 4.948500 0.000000 5.234030 4.601792 3.415961 5.848569 3.894480 6.140414 5.299366 2.154100 7.051369 3.397481 7.524978 4.877143 1.086083 8.275703 2.151006 8.481448 5.343066 5.916995 2.435143 7.209898 4.283822 7.991797 0.000000 5.233357 4.601723 5.848468 3.415851 6.140348 3.894385 5.299175 7.051398 2.154136 7.524863 3.397411 4.876785 8.275696 1.086068 8.481374 2.150945 5.341741 5.916812 7.209828 2.435141 7.991726 4.283666 9.198300 0.000000 6.688792 5.299340 3.894552 6.140318 3.415732 5.848415 4.601606 3.397601 7.524849 2.153901 7.051189 6.161742 2.151219 8.481269 1.086091 8.275523 6.816653 4.764416 4.267907 8.016590 2.460847 7.181333 2.478131 9.526035 0.000000 6.688134 5.299300 6.140254 3.894500 5.848405 3.415726 4.601479 7.524893 3.397649 7.051161 2.153879 6.161449 8.481319 2.151168 8.275521 1.086054 6.815728 4.764305 8.016526 4.267899 7.181326 2.460814 9.526092 2.478015 9.197900 0.000000 2.702489 3.284453 4.344221 3.804055 5.553189 5.141659 5.865797 4.604320 3.520617 6.693666 6.000256 2.143182 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0.81367 0.75470 0.42967 0.93635 0.93131 0.79176 -0.06092 -0.17651 0.21185 1.17424 0.81367 0.75471 0.42957 0.93637 0.93132 0.79178 -0.06098 -0.17650 0.21186 1.17425 0.81369 0.75711 0.38703 0.94576 0.93023 0.78035 -0.08086 -0.38929 0.20073 1.17425 0.81369 0.75711 0.38701 0.94577 0.93023 0.78035 -0.08084 -0.38928 0.20072 1.17431 0.81384 0.74717 0.61385 0.92751 0.94223 0.76389 0.32264 0.22921 0.24827 1.17432 0.81394 0.75187 0.54949 0.92586 0.94898 0.76379 0.01052 0.19162 0.23502 1.17432 0.81394 0.75187 0.54951 0.92587 0.94899 0.76380 0.01048 0.19158 0.23500 1.17434 0.81395 0.75255 0.55252 0.92600 0.94734 0.75893 0.08405 0.21040 0.24532 1.17434 0.81395 0.75256 0.55248 0.92600 0.94737 0.75892 0.08408 0.21038 0.24533 1.17458 0.81361 0.79088 0.41506 0.65017 0.93741 0.88830 0.21597 0.11531 0.02181 1.17437 0.81407 0.75473 0.52189 0.94553 0.92955 0.75390 0.12301 0.00716 0.24571 1.17437 0.81407 0.75473 0.52191 0.94553 0.92955 0.75389 0.12307 0.00713 0.24572 1.17437 0.81410 0.75474 0.51961 0.94471 0.92893 0.75593 0.11375 0.00086 0.24161 1.17437 0.81410 0.75475 0.51959 0.94472 0.92895 0.75593 0.11371 0.00088 0.24161 1.17418 0.81424 0.73261 0.67980 0.93530 0.92562 0.88974 0.23094 0.19769 0.15989 0.51867 0.23164 0.52093 0.23133 0.52093 0.23134 0.52009 0.22987 0.52013 0.22978 0.52014 0.24298 0.52015 0.24298 0.52027 0.24260 0.52029 0.24257 0.50713 0.24005 0.51206 0.24222 0.50712 0.24004 0.0000 -1.6070 2.5324 2.9992 -82.1167 -91.4637 -106.6195 -0.0020 0.0019 7.9009 11.2832 1.9363 -13.2195 -0.0020 0.0019 7.9009 -0.0029 -43.7883 -4.3428 -0.0059 -4.2450 -4.0488 -0.0013 -3.7684 22.8938 0.0095 -2698.8348 -1712.1285 -242.5309 -0.0213 0.0065 -0.0532 51.5688 -0.0051 -14.7759 -722.1906 -628.2466 -373.8965 -10.0963 0.0053 -0.0053 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 0 208.17059999999992 AuxInfo=1/0/N:17,15,16,13,14,10,11,8,9,7,12,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:29O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s3;s4;s5;s6;s1s2;s8;s9;s10s13;s11s14;s12;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432185 0.000000 3.321825 1.424653 0.000000 3.321729 1.424654 2.481704 0.000000 4.657472 2.489049 1.461258 2.874769 0.000000 4.657404 2.489051 2.874773 1.461257 2.469689 0.000000 5.167301 2.851587 2.483861 2.483859 1.414774 1.414775 0.000000 3.506625 2.514503 1.443285 3.816130 2.493666 4.317145 3.786248 0.000000 3.506439 2.514503 3.816129 1.443283 4.317139 2.493660 3.786243 5.028713 0.000000 5.747286 3.797045 2.500175 4.315786 1.441294 3.793753 2.493310 2.843066 5.758378 0.000000 5.747172 3.797048 4.315789 2.500176 3.793752 1.441293 2.493311 5.758383 2.843062 4.986551 0.000000 1.260631 1.518982 2.542204 2.542219 3.881336 3.881346 4.369996 2.948713 2.948739 5.041854 5.041870 0.000000 4.841354 3.780372 2.467625 4.949199 2.855137 5.144717 4.269828 1.391142 6.263418 2.451156 6.556724 4.339509 0.000000 4.841155 3.780375 4.949201 2.467626 5.144714 2.855134 4.269826 6.263420 1.391143 6.556722 2.451154 4.339535 7.416439 0.000000 5.827192 4.290853 2.866544 5.155705 2.465108 4.934783 3.761642 2.457167 6.576422 1.390374 6.231601 5.226573 1.438137 7.546438 0.000000 5.827027 4.290858 5.155709 2.866548 4.934783 2.465108 3.761643 6.576428 2.457166 6.231602 1.390375 5.226597 7.546440 1.438136 7.399846 0.000000 2.432385 2.601757 3.444054 3.443692 4.728397 4.728136 5.222623 3.637958 3.637270 5.799314 5.798888 1.529697 4.929187 4.928437 5.885181 5.884557 0.000000 6.248576 3.948922 3.477941 3.477938 2.172814 2.172813 1.097347 4.663977 4.663971 2.719214 2.719212 5.467212 4.907257 4.907253 4.104080 4.104079 6.283568 0.000000 2.940232 2.755543 2.197700 4.173953 3.488065 4.969672 4.674664 1.095938 5.168793 3.938710 6.388651 2.577387 2.155648 6.502102 3.449677 7.031828 3.136955 5.627931 0.000000 2.940012 2.755545 4.173953 2.197700 4.969669 3.488062 4.674662 5.168795 1.095939 6.388649 3.938707 2.577417 6.502102 2.155647 7.031825 3.449676 3.136145 5.627927 5.073933 0.000000 6.731443 4.672704 3.487917 4.947191 2.187988 4.127572 2.716530 3.939653 6.361055 1.096606 5.092703 6.013838 3.451328 6.978314 2.163937 6.433160 6.768255 2.480034 5.035257 7.107762 0.000000 6.731346 4.672706 4.947193 3.487918 4.127569 2.187987 2.716528 6.361059 3.939650 5.092701 1.096606 6.013851 6.978314 3.451328 6.433157 2.163940 6.767891 2.480029 7.107763 5.035256 4.959955 0.000000 5.344623 4.669755 3.460516 5.927139 3.950559 6.216964 5.365286 2.158588 7.181954 3.435596 7.637467 4.972912 1.095533 8.390477 2.194846 8.594327 5.434669 5.983796 2.481850 7.314539 4.347531 8.073440 0.000000 5.344393 4.669756 5.927139 3.460516 6.216960 3.950556 5.365285 7.181954 2.158588 7.637465 3.435596 4.972937 8.390475 1.095534 8.594323 2.194847 5.433807 5.983793 7.314536 2.481845 8.073440 4.347534 9.330610 0.000000 6.853821 5.386203 3.961801 6.226922 3.460129 5.910961 4.651678 3.440668 7.655251 2.161376 7.144520 6.290745 2.195806 8.590169 1.095391 8.367499 6.899800 4.809808 4.341995 8.126385 2.499955 7.237061 2.516747 9.649060 0.000000 6.853645 5.386208 6.226927 3.961805 5.910962 3.460129 4.651680 7.655257 3.440668 7.144522 2.161377 6.290769 8.590172 2.195806 8.367499 1.095391 6.899131 4.809807 8.126388 4.341993 7.237065 2.499959 9.649064 2.516749 9.299539 0.000000 2.746272 3.332155 4.394699 3.861044 5.630948 5.227160 5.944408 4.696864 3.623978 6.792120 6.105772 2.163462 6.014449 4.796603 6.955209 5.936181 1.105905 6.998295 4.157060 2.876373 7.727837 7.135420 6.512790 5.084487 7.984062 6.872852 0.000000 3.341660 2.666920 3.344013 3.343882 4.417121 4.417025 4.837454 3.684307 3.684074 5.453995 5.453843 2.201063 4.855448 4.855187 5.636817 5.636598 1.100872 5.828849 3.442431 3.442173 6.348420 6.348289 5.442595 5.442296 6.628716 6.628481 1.801612 0.000000 2.746151 3.332633 3.862223 4.394720 5.228319 5.631238 5.945176 3.625664 4.696251 6.107250 6.792140 2.163451 4.798479 6.013737 5.937943 6.954815 1.105899 6.999111 2.878122 4.156081 7.136842 7.728004 5.086491 6.511780 6.874704 7.983578 1.773482 1.801643 0.000000 0.7136520 0.4221737 0.2798398 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7392 LenP2D= 25104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.08D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.924229414491 -691.014840254641 -0.090610840149 -691.078324285146 -0.063484030505 -690.538039005486 0.540285279659 -691.145768014751 -0.607729009265 -691.186775404239 -0.041007389488 -691.192052560423 -0.005277156184 -691.193319491770 -0.001266931347 -691.193368245651 -0.000048753881 -691.193377392338 -0.000009146687 -691.193163669037 0.000213723301 -691.193163950195 -0.000000281158 -691.193163955335 -0.000000005140 -691.193164252558 -0.000000297223 -691.193164321000 -0.000000068442 -691.193164323562 -0.000000002562 -691.193164323776 -0.000000000214 -691.193164323785 -0.000000000009 -691.193164323766 0.000000000019 -691.193164324 19 6.888332586020e+02 -3.798941322045e+03 1.323183647278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739642. IVT= 134232 IEndB= 134232 NGot= 4160749568 MDV= 3981717267 LenX= 3981717267 LenY= 3981679190 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.89390907e-06 -6.32242087e-01 9.96318587e-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 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 1 1 -0.000012532 0.016107156 -0.030892544 -0.000015124 -0.008162814 0.003920161 0.010273918 0.020386914 -0.000852956 -0.010352960 0.020367163 -0.000865939 0.014118752 -0.022999700 0.000590581 -0.014019285 -0.023008471 0.000586035 -0.000071461 -0.007070875 0.000183096 -0.031015531 0.008944876 0.000819306 0.031144855 0.008926345 0.000830161 -0.027110103 -0.009786411 0.000213236 0.027071207 -0.009694745 0.000225678 0.000028044 0.014581904 0.014496562 0.004643663 0.030493872 -0.000324196 -0.004669507 0.030527655 -0.000328111 0.003740261 -0.032388333 0.000650916 -0.003767550 -0.032368084 0.000646726 -0.000030256 -0.013470626 0.005858446 0.000000996 -0.004494865 0.000101250 0.003874007 0.005668053 -0.001113192 -0.003875997 0.005655185 -0.001110262 0.002591232 -0.005410564 0.000016995 -0.002594872 -0.005483546 0.000013934 -0.005085176 0.003729293 -0.000179681 0.005094731 0.003738316 -0.000180404 -0.005218553 -0.003710320 0.000028552 0.005239803 -0.003725478 0.000026192 0.003507311 0.007279185 -0.000016231 0.000000690 -0.001909854 0.006677879 -0.003490562 0.007278769 -0.000022187 0.032388333 0.012127772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.209188808201 -691.209425593719 -0.000236785518 -691.209360849372 0.000064744347 -691.209431226859 -0.000070377487 -691.209435006629 -0.000003779771 -691.209323717269 0.000111289361 -691.209323951127 -0.000000233858 -691.209323689158 0.000000261969 -691.209324214020 -0.000000524862 -691.209324226482 -0.000000012462 -691.209324228232 -0.000000001750 -691.209324228310 -0.000000000077 -691.209324228305 0.000000000004 -691.209324228302 0.000000000003 -691.209324228 14 6.876517444668e+02 -3.758998904934e+03 1.303939553817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739642. IVT= 134232 IEndB= 134232 NGot= 4160749568 MDV= 3981717267 LenX= 3981717267 LenY= 3981679190 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= 18915 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.13257 0.85909 0.98032 0.87528 0.93319 1.27382 1.14890 0.33872 0.36542 0.27063 1.17431 0.81369 0.75101 0.43795 0.92492 0.89203 0.79187 0.00729 -0.09894 0.23564 1.17434 0.81375 0.74989 0.49943 0.91939 0.90807 0.77949 -0.06376 -0.21127 0.21858 1.17434 0.81375 0.74989 0.49943 0.91939 0.90807 0.77950 -0.06377 -0.21128 0.21859 1.17434 0.81376 0.75277 0.44887 0.93084 0.90823 0.76989 -0.07439 -0.39245 0.20640 1.17434 0.81376 0.75277 0.44887 0.93084 0.90823 0.76989 -0.07439 -0.39246 0.20641 1.17434 0.81387 0.74695 0.61825 0.92183 0.93701 0.76301 0.33379 0.21856 0.25375 1.17436 0.81397 0.75207 0.55854 0.91399 0.94134 0.76093 0.02554 0.18095 0.24008 1.17436 0.81397 0.75207 0.55854 0.91398 0.94135 0.76093 0.02554 0.18094 0.24008 1.17438 0.81398 0.75282 0.56021 0.91649 0.93880 0.75698 0.09204 0.19481 0.24968 1.17438 0.81398 0.75282 0.56022 0.91649 0.93880 0.75698 0.09206 0.19480 0.24967 1.17467 0.81367 0.78949 0.44069 0.63854 0.91506 0.88166 0.21700 0.11072 0.01981 1.17441 0.81411 0.75418 0.53985 0.94107 0.91235 0.75059 0.11478 0.00424 0.24853 1.17441 0.81411 0.75418 0.53986 0.94107 0.91235 0.75059 0.11482 0.00421 0.24853 1.17441 0.81413 0.75399 0.53731 0.94064 0.91196 0.75245 0.10640 0.00754 0.24513 1.17441 0.81413 0.75399 0.53731 0.94064 0.91196 0.75245 0.10637 0.00757 0.24513 1.17422 0.81426 0.73054 0.69607 0.92782 0.92410 0.87959 0.22886 0.20426 0.15742 0.51505 0.23852 0.51643 0.23895 0.51644 0.23895 0.51600 0.23857 0.51600 0.23857 0.51559 0.25446 0.51559 0.25446 0.51575 0.25353 0.51575 0.25353 0.50179 0.24664 0.50819 0.24287 0.50180 0.24662 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 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 H H -0.177936 0.070229 0.212076 0.212096 0.461731 0.461746 -0.781349 -0.361788 -0.361774 -0.450188 -0.450198 -0.001297 -0.254106 -0.254124 -0.243962 -0.243959 -0.737137 0.246431 0.244615 0.244610 0.245438 0.245439 0.229952 0.229951 0.230713 0.230713 0.251567 0.248934 0.251576 0.00000 2.02858053e-05 -6.45035021e-01 1.01341157e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -1.6395 2.5758 3.0533 -82.0756 -91.4222 -107.1529 -0.0003 0.0013 8.0066 11.4746 2.1280 -13.6026 -0.0003 0.0013 8.0066 -0.0048 -48.7254 -2.6591 -0.0036 -6.0058 -4.7595 -0.0007 -3.0076 26.3550 0.0053 -2765.7468 -1791.1558 -251.2006 0.0200 -0.0082 0.0017 64.5894 -0.0038 -9.3395 -748.4182 -650.8708 -387.8454 -12.8681 0.0127 0.0133 0 -691.2093242 4.541E-9 1.614E-4 8.5310981,1.5821336,-10.1132317,-0.0001861,0.0009542,5.9527075 C01 [X(C16H12O1)] 0.0000203 -0.645035 1.0134116 @ -0.000020917 -0.000312912 0.000527597 -0.000021753 -0.000046882 0.000087021 0.000005088 -0.000465139 0.000015632 -0.000001858 -0.000457674 0.000014143 -0.000127122 0.000528402 -0.000000069 0.000123817 0.000528293 -0.000000597 0.000000688 -0.000183488 -0.000026675 0.000068994 0.000097042 -0.000007797 -0.000066844 0.000099787 -0.000006343 0.000068035 -0.000078668 0.000038007 -0.000067415 -0.000078188 0.000039013 0.000060945 0.000437724 -0.000668404 0.000001117 0.000117017 0.000039891 -0.000001670 0.000116442 0.000039110 0.000044422 -0.000101040 -0.000035865 -0.000044554 -0.000101507 -0.000035175 -0.000019789 0.000032727 -0.000065188 -0.000000191 0.000046678 0.000015805 -0.000007062 -0.000047068 -0.000004136 0.000007951 -0.000049281 -0.000005024 -0.000010249 0.000039983 -0.000008314 0.000010281 0.000040575 -0.000008844 -0.000008834 -0.000114072 -0.000024146 0.000008722 -0.000114312 -0.000024477 -0.000020679 0.000091318 0.000008971 0.000020550 0.000091253 0.000008824 -0.000019646 -0.000070155 0.000041091 -0.000001501 0.000019271 -0.000001569 0.000019473 -0.000066129 0.000047518 208.17059999999992 AuxInfo=1/0/N:17,15,16,13,14,10,11,8,9,7,12,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:29O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s3;s4;s5;s6;s1s2;s8;s9;s10s13;s11s14;s12;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000069911 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,8,9,7,12,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:29O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s3;s4;s5;s6;s1s2;s8;s9;s10s13;s11s14;s12;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18569.inp" -scrdir="/scratch/" chk=000069911-Freq.chk nprocshared=8 mem=31GB #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 000069911 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 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 1 1 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000673 0.000160 0.011308 0.003385 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.216150e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.1983136070 194 456 194 58 58 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 29 29 29 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 0 208.17059999999992 AuxInfo=1/0/N:17,15,16,13,14,10,11,8,9,7,12,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:29O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s3;s4;s5;s6;s1s2;s8;s9;s10s13;s11s14;s12;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432185 0.000000 3.321825 1.424653 0.000000 3.321729 1.424654 2.481704 0.000000 4.657471 2.489048 1.461257 2.874769 0.000000 4.657404 2.489051 2.874774 1.461257 2.469689 0.000000 5.167300 2.851588 2.483861 2.483860 1.414774 1.414775 0.000000 3.506625 2.514502 1.443284 3.816130 2.493665 4.317144 3.786248 0.000000 3.506440 2.514504 3.816130 1.443283 4.317139 2.493660 3.786244 5.028713 0.000000 5.747285 3.797045 2.500175 4.315785 1.441294 3.793753 2.493310 2.843065 5.758378 0.000000 5.747172 3.797049 4.315790 2.500177 3.793752 1.441294 2.493311 5.758383 2.843062 4.986551 0.000000 1.260632 1.518982 2.542205 2.542218 3.881335 3.881346 4.369996 2.948713 2.948739 5.041853 5.041870 0.000000 4.841354 3.780372 2.467624 4.949199 2.855136 5.144717 4.269827 1.391142 6.263418 2.451155 6.556724 4.339509 0.000000 4.841155 3.780375 4.949201 2.467626 5.144714 2.855134 4.269827 6.263420 1.391142 6.556722 2.451155 4.339535 7.416439 0.000000 5.827192 4.290853 2.866544 5.155705 2.465109 4.934783 3.761642 2.457167 6.576423 1.390374 6.231601 5.226574 1.438137 7.546438 0.000000 5.827026 4.290858 5.155709 2.866548 4.934782 2.465108 3.761644 6.576428 2.457166 6.231601 1.390375 5.226596 7.546440 1.438136 7.399846 0.000000 2.432384 2.601756 3.444054 3.443692 4.728396 4.728136 5.222623 3.637958 3.637270 5.799314 5.798888 1.529697 4.929187 4.928437 5.885181 5.884557 0.000000 6.248576 3.948922 3.477941 3.477938 2.172814 2.172813 1.097346 4.663977 4.663971 2.719214 2.719212 5.467212 4.907256 4.907253 4.104080 4.104078 6.283568 0.000000 2.940232 2.755542 2.197700 4.173952 3.488064 4.969672 4.674664 1.095938 5.168793 3.938710 6.388651 2.577387 2.155649 6.502102 3.449678 7.031828 3.136954 5.627931 0.000000 2.940013 2.755546 4.173954 2.197700 4.969669 3.488062 4.674663 5.168795 1.095939 6.388649 3.938708 2.577418 6.502102 2.155646 7.031826 3.449675 3.136145 5.627928 5.073933 0.000000 6.731442 4.672703 3.487916 4.947191 2.187988 4.127571 2.716529 3.939652 6.361055 1.096605 5.092703 6.013837 3.451327 6.978314 2.163937 6.433160 6.768254 2.480034 5.035257 7.107762 0.000000 6.731347 4.672706 4.947193 3.487918 4.127570 2.187988 2.716529 6.361059 3.939650 5.092701 1.096606 6.013851 6.978314 3.451328 6.433158 2.163940 6.767891 2.480030 7.107763 5.035256 4.959955 0.000000 5.344622 4.669754 3.460515 5.927139 3.950559 6.216963 5.365286 2.158588 7.181954 3.435596 7.637467 4.972911 1.095533 8.390477 2.194846 8.594327 5.434668 5.983796 2.481850 7.314539 4.347531 8.073441 0.000000 5.344393 4.669756 5.927140 3.460516 6.216960 3.950557 5.365286 7.181954 2.158588 7.637465 3.435597 4.972937 8.390476 1.095534 8.594324 2.194847 5.433807 5.983794 7.314536 2.481844 8.073441 4.347534 9.330610 0.000000 6.853821 5.386203 3.961801 6.226922 3.460129 5.910961 4.651678 3.440668 7.655251 2.161376 7.144520 6.290745 2.195805 8.590169 1.095391 8.367499 6.899800 4.809808 4.341995 8.126385 2.499955 7.237062 2.516747 9.649060 0.000000 6.853644 5.386208 6.226927 3.961805 5.910961 3.460129 4.651680 7.655256 3.440667 7.144521 2.161377 6.290768 8.590172 2.195806 8.367499 1.095391 6.899131 4.809807 8.126387 4.341993 7.237064 2.499958 9.649063 2.516750 9.299539 0.000000 2.746272 3.332155 4.394699 3.861044 5.630947 5.227160 5.944408 4.696864 3.623978 6.792119 6.105771 2.163461 6.014449 4.796602 6.955209 5.936180 1.105905 6.998294 4.157060 2.876373 7.727836 7.135420 6.512790 5.084486 7.984062 6.872851 0.000000 3.341660 2.666920 3.344013 3.343881 4.417120 4.417025 4.837454 3.684306 3.684074 5.453994 5.453843 2.201062 4.855448 4.855187 5.636817 5.636597 1.100872 5.828848 3.442430 3.442174 6.348419 6.348289 5.442594 5.442296 6.628716 6.628481 1.801612 0.000000 2.746151 3.332633 3.862224 4.394720 5.228319 5.631238 5.945176 3.625664 4.696251 6.107250 6.792140 2.163451 4.798479 6.013737 5.937943 6.954815 1.105899 6.999111 2.878123 4.156081 7.136842 7.728004 5.086491 6.511780 6.874704 7.983577 1.773481 1.801643 0.000000 C16H12O 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 0 208.17059999999992 AuxInfo=1/0/N:17,15,16,13,14,10,11,8,9,7,12,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:29O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s3;s4;s5;s6;s1s2;s8;s9;s10s13;s11s14;s12;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7136521 0.4221737 0.2798398 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= 8001 NPrTT= 41434 LenC2= 7392 LenP2D= 25104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.08D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.954908081909 -691.037446481157 -0.082538399248 -691.084628704507 -0.047182223350 -690.677330317894 0.407298386614 -691.179197830974 -0.501867513080 -691.208938357599 -0.029740526626 -691.209388237079 -0.000449879480 -691.209424833618 -0.000036596538 -691.209450935742 -0.000026102124 -691.209453319222 -0.000002383480 -691.209328576080 0.000124743142 -691.209328918687 -0.000000342607 -691.209328799384 0.000000119303 -691.209329076077 -0.000000276693 -691.209329105757 -0.000000029680 -691.209329106948 -0.000000001191 -691.209329107101 -0.000000000154 -691.209329107130 -0.000000000029 -691.209329107142 -0.000000000012 -691.209329107 19 6.876517227963e+02 -3.758998937797e+03 1.303939572287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739962. IVT= 134552 IEndB= 134552 NGot= 4160749568 MDV= 3981716947 LenX= 3981716947 LenY= 3981678870 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614057. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.76D-15 1.11D-09 XBig12= 1.00D+03 2.17D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.76D-15 1.11D-09 XBig12= 1.86D+02 2.71D+00. 87 vectors produced by pass 2 Test12= 8.76D-15 1.11D-09 XBig12= 1.31D+00 1.37D-01. 87 vectors produced by pass 3 Test12= 8.76D-15 1.11D-09 XBig12= 4.92D-04 2.72D-03. 64 vectors produced by pass 4 Test12= 8.76D-15 1.11D-09 XBig12= 9.55D-08 3.16D-05. 12 vectors produced by pass 5 Test12= 8.76D-15 1.11D-09 XBig12= 1.91D-11 4.61D-07. 3 vectors produced by pass 6 Test12= 8.76D-15 1.11D-09 XBig12= 9.15D-15 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.51D-15 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.284 -0.005 189.154 -0.001 -4.100 82.340 640.586 -0.012 426.058 -0.006 -27.304 141.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1364.400S 2017-06-10T16:05:08.000+02:00 -18.76656 -10.00328 -9.92937 -9.92937 -9.92555 -9.92554 -9.92477 -9.91435 -9.91434 -9.91397 -9.91397 -9.91348 -9.91348 -9.91340 -9.91332 -9.91332 -9.90543 -0.96113 -0.81119 -0.77951 -0.73817 -0.72714 -0.68883 -0.67987 -0.67771 -0.64500 -0.59405 -0.56795 -0.56635 -0.54020 -0.50184 -0.48362 -0.48052 -0.44867 -0.42356 -0.42016 -0.41623 -0.41263 -0.39867 -0.39189 -0.38747 -0.37770 -0.37054 -0.36014 -0.35929 -0.34593 -0.34041 -0.32980 -0.31709 -0.31265 -0.30101 -0.30032 -0.27746 -0.27276 -0.23749 -0.22787 -0.20820 -0.18306 -0.09872 -0.08109 -0.05116 -0.03871 -0.00952 0.01291 0.07994 0.08949 0.09395 0.10548 0.10810 0.11635 0.11773 0.12826 0.12989 0.13023 0.14249 0.14420 0.14812 0.15571 0.17586 0.18960 0.19505 0.21242 0.21672 0.22162 0.22180 0.23113 0.23151 0.24056 0.24797 0.25410 0.26109 0.26840 0.27015 0.28830 0.30012 0.30423 0.31233 0.31619 0.33741 0.33836 0.34064 0.34942 0.35154 0.35733 0.36698 0.36809 0.37009 0.37899 0.38367 0.38969 0.38984 0.39284 0.40156 0.40575 0.41452 0.42568 0.43697 0.44770 0.44965 0.46557 0.47091 0.47992 0.48171 0.48739 0.49383 0.51653 0.52004 0.54295 0.55320 0.55588 0.55692 0.56161 0.59871 0.61018 0.61327 0.63495 0.63726 0.65975 0.68226 0.69447 0.71717 0.73442 0.78761 0.79335 0.82512 0.82576 0.84107 0.85490 0.88869 0.91384 0.93800 0.94245 0.95402 0.97273 0.98653 1.00348 1.00601 1.00665 1.01569 1.05181 1.07966 1.10547 1.13106 1.15037 1.15940 1.15957 1.20287 1.20943 1.23153 1.26686 1.29318 1.32120 1.33343 1.38886 1.46073 1.47419 1.69427 22.25344 22.44193 22.49711 22.53316 22.56433 22.57154 22.59805 22.61225 22.63470 22.66451 22.68934 22.71196 22.75392 22.76816 22.78535 22.82521 41.53585 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 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 H H -0.177932 0.070173 0.212078 0.212097 0.461767 0.461782 -0.781371 -0.361777 -0.361763 -0.450202 -0.450211 -0.001280 -0.254110 -0.254128 -0.243963 -0.243960 -0.737135 0.246435 0.244614 0.244609 0.245439 0.245440 0.229950 0.229949 0.230711 0.230711 0.251566 0.248936 0.251575 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 C C C C C C C C C C C C C C C C -0.177932 0.070173 0.212078 0.212097 0.461767 0.461782 -0.534936 -0.117163 -0.117154 -0.204762 -0.204771 -0.001280 -0.024161 -0.024179 -0.013252 -0.013248 0.014942 0.00000 4.57265274e-05 -6.29105211e-01 1.02337623e+00 2.91283644e+02 -5.01874191e-03 1.89153542e+02 -7.75064260e-04 -4.10043372e+00 8.23403487e+01 -127.9940 -53.0027 -4.7650 0.0006 0.0007 0.0008 6.8536 8.9494 73.6868 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -127.9921 -52.9756 73.6840 97.1210 114.6252 130.3403 207.5363 233.3531 237.0600 326.1398 349.0511 390.4242 394.2784 432.4578 469.3742 498.3686 500.2870 541.3957 573.5010 590.4824 624.6248 638.1865 655.2529 673.5280 748.9927 750.3683 768.9489 815.2278 824.0148 834.0851 862.8278 868.5150 911.0467 925.3759 935.9560 962.3456 970.4719 990.0640 990.8932 993.9411 1008.9843 1020.0403 1026.3853 1105.7394 1138.8498 1171.0059 1175.7679 1186.0570 1197.4938 1250.8613 1281.0854 1294.2078 1340.2095 1362.8944 1364.7531 1384.7216 1415.5542 1436.5451 1444.6372 1447.3545 1448.8690 1452.2131 1490.7518 1533.5180 1566.8401 1579.5127 1602.2768 1627.3137 1633.2954 2987.8469 3075.0602 3118.6208 3119.9196 3121.9253 3122.7363 3128.1781 3129.0882 3144.8412 3145.3157 3162.7740 3163.4539 1.0308 4.2634 4.1602 4.7257 3.7370 5.5222 4.8111 4.7053 4.1363 4.1095 4.6244 6.4390 4.9254 3.3100 2.7469 4.3173 4.1130 3.3524 3.1560 4.8107 3.9685 6.1070 4.0645 5.6709 1.2777 3.4786 1.3461 2.1012 5.1671 3.8003 1.5944 1.5517 4.9385 2.4288 3.4487 1.3636 1.4660 1.3352 1.4529 1.6649 2.1619 2.4235 2.0279 2.1970 2.2422 1.1124 1.3540 1.4158 1.2917 1.6312 2.1393 1.8613 5.0344 2.9471 1.1915 1.7208 4.2381 6.8370 1.3924 1.9216 1.8811 1.1910 2.8626 6.7084 7.7355 5.3908 10.4099 6.4927 6.1469 1.0364 1.0966 1.1011 1.0902 1.0859 1.0869 1.0881 1.0882 1.0953 1.0954 1.1005 1.1005 0.0099 0.0070 0.0133 0.0263 0.0289 0.0553 0.1221 0.1510 0.1370 0.2575 0.3320 0.5783 0.4511 0.3647 0.3566 0.6318 0.6065 0.5789 0.6116 0.9883 0.9123 1.4655 1.0282 1.5157 0.4223 1.1540 0.4690 0.8228 2.0671 1.5577 0.6994 0.6896 2.4151 1.2254 1.7800 0.7440 0.8135 0.7711 0.8405 0.9691 1.2967 1.4857 1.2587 1.5827 1.7134 0.8987 1.1028 1.1734 1.0914 1.5037 2.0686 1.8368 5.3277 3.2253 1.3075 1.9440 5.0035 8.3129 1.7121 2.3718 2.3266 1.4798 3.7481 9.2950 11.1890 7.9241 15.7461 10.1302 9.6613 5.4510 6.1094 6.3096 6.2523 6.2354 6.2449 6.2732 6.2773 6.3822 6.3847 6.4858 6.4887 0.1131 4.8618 0.9965 2.7804 0.0016 0.4130 1.0381 0.0192 3.0507 0.0970 1.2180 0.1851 0.0397 12.5746 0.0015 0.2201 0.1992 25.5581 3.9589 5.1731 2.2596 0.1608 15.0450 0.6614 108.2986 0.0049 0.0001 9.9776 2.2292 0.1580 21.6165 0.0014 0.1185 38.1742 12.1631 0.0440 11.2700 0.0001 3.0368 0.0782 0.1935 0.1621 12.5373 0.1887 36.9968 0.1305 60.5626 48.5950 3.0141 1.5437 3.6863 2.4239 12.5763 1.6507 54.9099 1.1461 3.9289 1.3111 19.3728 5.1528 1.3504 17.1201 0.8844 5.6929 0.5880 1.6233 113.5368 0.0084 3.9739 0.8597 4.1663 13.0997 1.8121 0.0822 11.0376 0.3250 0.8035 0.1318 62.0924 74.1976 0.2988 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 1 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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