Gaussian 09 GINC-KIMIK2022 CBGUSER 000281943 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,17,18,19,13,15,14,16,9,11,10,12,6,7,4,5,3,8,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.1/rA:36OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s4;s5;s1s2s3;s6;s7;s6;s7;s9;s10;s11;s12;s1;s13s15;s14s16;s17;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23999.inp" -scrdir="/scratch/" chk=000281943.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281943 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 16 16 12 12 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 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 3 4 4 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 20 8 17 8 4 5 8 21 5 6 7 9 11 10 12 13 22 14 23 15 24 16 25 18 26 19 27 18 28 19 29 20 30 31 32 33 34 35 36 1.3759 1.4634 1.2085 1.5148 1.516 1.4927 1.1 1.3235 1.4281 1.4287 1.4066 1.4086 1.4065 1.4084 1.3968 1.0884 1.3967 1.0882 1.3949 1.0944 1.3952 1.095 1.3988 1.089 1.3989 1.0888 1.4 1.0891 1.3998 1.0894 1.5143 1.1045 1.1049 1.0888 1.0888 1.0959 1.0978 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 4 4 5 5 8 3 5 3 4 4 4 9 5 5 10 1 1 2 6 6 13 7 7 14 6 6 15 7 7 16 9 9 18 10 10 19 11 11 18 12 12 19 1 1 1 20 20 30 13 13 15 14 14 16 17 17 17 34 34 35 1 3 3 3 3 3 4 4 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 18 18 18 19 19 19 20 20 20 20 20 20 17 8 21 8 21 21 6 6 7 7 9 11 11 10 12 12 2 3 3 13 22 22 14 23 23 15 24 24 16 25 25 18 26 26 19 27 27 18 28 28 19 29 29 20 30 31 30 31 31 15 32 32 16 33 33 34 35 36 35 36 36 118.0664 121.368 119.9641 119.8704 120.6001 111.422 140.7567 155.0404 140.8328 155.0031 120.6865 119.223 120.0896 120.6605 119.1995 120.1389 122.3251 109.0071 128.6228 119.6389 119.9833 120.3778 119.6277 120.0066 120.3653 119.7101 119.3564 120.9304 119.6585 119.5458 120.789 120.2426 119.8163 119.9412 120.2291 119.8324 119.9385 120.1828 119.8824 119.9348 120.2029 119.8026 119.9944 109.6908 108.5908 100.8883 112.6698 113.3477 110.9267 120.1351 119.9453 119.9196 120.1418 119.9436 119.9145 111.5705 111.5598 111.1244 107.883 107.4843 106.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 8 8 8 8 21 8 21 4 4 5 5 21 21 6 3 3 5 5 3 3 4 4 4 4 11 11 4 4 9 9 5 5 12 12 5 5 10 10 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 1 1 1 30 30 30 31 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 17 17 17 4 4 5 5 8 8 8 8 8 8 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 2 3 20 30 31 6 6 7 7 1 2 1 2 1 2 7 9 11 9 11 10 12 10 12 13 22 13 22 15 24 15 24 14 23 14 23 16 25 16 25 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 15 32 15 32 16 33 16 33 13 32 13 32 14 33 14 33 34 35 36 34 35 36 34 35 36 -2.517 179.7293 -78.1707 45.352 161.996 72.7887 -74.9061 -68.8512 77.1442 -71.4795 110.9503 -132.4426 49.9871 78.6953 -98.8749 -1.4599 167.339 -12.9996 -16.9281 162.7333 -158.3317 22.058 28.022 -151.5883 -179.9879 0.0131 0.3536 -179.6453 -179.9493 -0.5764 -0.2858 179.0871 -179.9638 0.2583 -0.3572 179.865 179.829 0.7565 0.2167 -178.8559 -0.1493 179.9014 179.8497 -0.0997 0.211 -179.8455 179.9881 -0.0684 0.0129 -179.9923 -179.3499 0.6449 0.0708 -179.8174 179.1317 -0.7566 -0.1231 179.9511 179.8262 -0.0996 0.0753 179.9695 -179.8681 0.0261 0.1918 -179.8823 -179.803 0.1229 -0.2175 179.8883 179.6705 -0.2236 -170.8743 -50.1277 69.1863 68.0322 -171.2212 -51.9072 -58.9738 61.7729 -178.9131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10226 LenP2D= 32816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.32D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00522 0.00569 0.00819 0.00834 0.01402 0.01738 0.01915 0.01917 0.02007 0.02017 0.02059 0.02071 0.02074 0.02090 0.02097 0.02099 0.02101 0.02105 0.02111 0.02115 0.02119 0.02122 0.02127 0.02129 0.02230 0.02855 0.04280 0.05308 0.05646 0.05767 0.05823 0.06133 0.11753 0.12509 0.13775 0.14803 0.15631 0.15996 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16042 0.16055 0.16104 0.16250 0.18322 0.21970 0.22000 0.22005 0.22010 0.22864 0.23444 0.23564 0.24098 0.24552 0.25063 0.25202 0.25451 0.28792 0.29108 0.29841 0.31585 0.33152 0.33319 0.33391 0.33720 0.33775 0.34009 0.34275 0.34365 0.34396 0.34887 0.34926 0.34935 0.34949 0.34954 0.34998 0.35014 0.35358 0.38157 0.41129 0.41194 0.41260 0.41607 0.41626 0.42253 0.44800 0.44858 0.45163 0.45674 0.45835 0.45953 0.46335 0.49660 0.51036 0.52922 0.95169 RFO step: Lambda=-1.03215386D-07. 1 2 3 0.00282494 0.00000326 0.00000000 0.00000147 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.65670 2.82483 2.36869 2.92217 2.92129 2.83707 2.07607 2.52639 2.72475 2.72478 2.69633 2.69234 2.69641 2.69213 2.66070 2.07038 2.66073 2.07043 2.66297 2.07095 2.66298 2.07078 2.67727 2.07049 2.67722 2.07049 2.67479 2.07018 2.67485 2.07015 2.89438 2.08713 2.08248 2.07031 2.07031 2.09010 2.08612 2.08427 2.02712 2.08065 2.09158 2.08119 2.09375 1.98359 2.46873 2.69105 2.47135 2.68779 2.11439 2.09363 2.07516 2.11351 2.09448 2.07520 2.15180 1.91492 2.21645 2.10086 2.08454 2.09778 2.10096 2.08445 2.09777 2.10307 2.07541 2.10470 2.10297 2.07574 2.10447 2.09930 2.09187 2.09201 2.09917 2.09187 2.09214 2.09752 2.09235 2.09331 2.09764 2.09227 2.09327 1.93300 1.89503 1.81011 1.93990 1.95581 1.92516 2.09045 2.09573 2.09701 2.09044 2.09578 2.09696 1.91660 1.93576 1.93138 1.88860 1.88766 1.90267 -0.02076 3.12502 -1.49341 0.64115 2.68860 1.29411 -1.29382 -1.30625 1.28712 -2.60347 0.54250 2.64308 -0.49413 0.01692 -3.12029 0.01574 -3.13602 0.00829 -0.00383 3.14047 -3.14031 -0.00181 -0.01212 3.12638 -3.13777 0.00718 0.00114 -3.13710 3.13801 -0.00622 -0.00093 3.13803 3.13712 -0.00776 -0.00141 3.13689 -3.13708 0.00784 0.00149 -3.13677 -0.00041 -3.14033 3.13781 -0.00212 0.00020 3.14016 -3.13807 0.00189 -0.00002 3.14001 -3.13893 0.00110 -0.00036 -3.13976 3.13785 -0.00155 -0.00055 -3.14045 3.13937 -0.00052 0.00094 3.14060 -3.13901 0.00064 0.00077 3.14066 -3.13926 0.00064 -0.00087 -3.14052 3.13853 -0.00113 -3.06446 -0.97787 1.13606 1.11057 -3.08603 -0.97209 -1.05243 1.03416 -3.13509 0.00002 -0.00001 0.00005 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00004 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00008 -0.00008 -0.00012 -0.00005 0.00017 0.00005 -0.00005 -0.00001 0.00001 -0.00005 -0.00001 0.00000 -0.00004 0.00002 0.00004 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-0.00023 -0.00023 -0.00008 -0.00007 0.00000 -0.00002 -0.00007 -0.00009 0.00007 -0.00003 0.00014 0.00003 -0.00001 0.00001 0.00007 0.00008 0.00006 0.00007 0.00006 0.00007 -0.00007 -0.00004 -0.00005 -0.00002 -0.00009 -0.00016 0.00002 -0.00006 0.00008 0.00005 0.00006 0.00003 0.00002 0.00010 0.00001 0.00009 -0.00069 -0.00057 -0.00054 -0.00067 -0.00055 -0.00052 -0.00052 -0.00040 -0.00037 -0.00008 -0.00009 0.00000 -0.00010 0.00000 0.00004 -0.00001 0.00003 0.00004 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00004 -0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00013 0.00004 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 -0.00004 -0.00022 -0.00020 0.00011 -0.00014 0.00007 0.00008 0.00007 -0.00009 -0.00014 0.00019 -0.00002 0.00004 -0.00002 0.00004 -0.00003 -0.00001 -0.00008 -0.00001 0.00009 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 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-0.00019 -0.00017 -0.00020 0.00014 -0.00001 0.00007 -0.00008 -0.00008 -0.00018 -0.00001 -0.00011 -0.00006 0.00002 -0.00014 -0.00006 -0.00007 -0.00006 0.00008 0.00009 0.00009 0.00006 0.00012 0.00009 -0.00005 -0.00004 0.00005 0.00006 -0.00003 0.00000 -0.00010 -0.00007 0.00001 -0.00003 0.00000 -0.00004 0.00001 -0.00002 0.00004 0.00001 0.00005 0.00009 0.00004 0.00008 -0.00063 -0.00057 -0.00055 -0.00074 -0.00068 -0.00065 -0.00065 -0.00059 -0.00056 2.65662 2.82482 2.36861 2.92195 2.92124 2.83728 2.07611 2.52637 2.72478 2.72482 2.69630 2.69232 2.69641 2.69208 2.66076 2.07038 2.66075 2.07043 2.66297 2.07094 2.66302 2.07079 2.67723 2.07050 2.67722 2.07049 2.67484 2.07018 2.67484 2.07015 2.89433 2.08714 2.08250 2.07031 2.07031 2.09009 2.08612 2.08427 2.02701 2.08042 2.09215 2.08092 2.09392 1.98344 2.46907 2.69068 2.47084 2.68839 2.11427 2.09377 2.07514 2.11351 2.09447 2.07521 2.15181 1.91504 2.21632 2.10089 2.08457 2.09772 2.10097 2.08443 2.09777 2.10309 2.07544 2.10465 2.10293 2.07586 2.10439 2.09930 2.09182 2.09206 2.09915 2.09185 2.09218 2.09753 2.09235 2.09330 2.09767 2.09224 2.09328 1.93313 1.89499 1.81002 1.94001 1.95582 1.92502 2.09042 2.09577 2.09700 2.09043 2.09582 2.09694 1.91665 1.93578 1.93141 1.88862 1.88755 1.90266 -0.02173 3.12440 -1.49250 0.64225 2.68948 1.29646 -1.29181 -1.30443 1.28840 -2.60594 0.54041 2.64073 -0.49611 0.01499 -3.12185 0.00991 -3.13597 0.00833 0.00069 -3.13819 3.13960 -0.00502 -0.01143 3.12715 -3.13762 0.00740 0.00130 -3.13687 3.13785 -0.00641 -0.00110 3.13783 3.13726 -0.00777 -0.00134 3.13681 -3.13716 0.00767 0.00148 -3.13688 -0.00047 -3.14032 3.13767 -0.00218 0.00014 3.14011 -3.13798 0.00198 0.00007 3.14007 -3.13881 0.00118 -0.00040 -3.13980 3.13790 -0.00150 -0.00058 -3.14045 3.13927 -0.00060 0.00095 3.14057 -3.13902 0.00060 0.00078 3.14065 -3.13922 0.00065 -0.00082 -3.14044 3.13857 -0.00104 -3.06509 -0.97844 1.13552 1.10983 -3.08671 -0.97275 -1.05308 1.03357 -3.13566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.009781 0.002826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.144452e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 3 4 4 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 20 8 17 8 4 5 8 21 5 6 7 9 11 10 12 13 22 14 23 15 24 16 25 18 26 19 27 18 28 19 29 20 30 31 32 33 34 35 36 1.4059 1.4948 1.2535 1.5463 1.5459 1.5013 1.0986 1.3369 1.4419 1.4419 1.4268 1.4247 1.4269 1.4246 1.408 1.0956 1.408 1.0956 1.4092 1.0959 1.4092 1.0958 1.4168 1.0957 1.4167 1.0957 1.4154 1.0955 1.4155 1.0955 1.5316 1.1045 1.102 1.0956 1.0956 1.106 1.1039 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 4 4 5 5 8 3 5 3 4 4 4 9 5 5 10 1 1 2 6 6 13 7 7 14 6 6 15 7 7 16 9 9 18 10 10 19 11 11 18 12 12 19 1 1 1 20 20 30 13 13 15 14 14 16 17 17 17 34 34 35 1 3 3 3 3 3 4 4 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 18 18 18 19 19 19 20 20 20 20 20 20 17 8 21 8 21 21 6 6 7 7 9 11 11 10 12 12 2 3 3 13 22 22 14 23 23 15 24 24 16 25 25 18 26 26 19 27 27 18 28 28 19 29 29 20 30 31 30 31 31 15 32 32 16 33 33 34 35 36 35 36 36 116.1453 119.2125 119.8385 119.2433 119.9632 113.6512 141.4477 154.1859 141.5981 153.9988 121.1453 119.9564 118.8981 121.0951 120.0047 118.9 123.2893 109.7168 126.9934 120.3706 119.4352 120.1939 120.3759 119.4304 120.1934 120.4972 118.9122 120.5904 120.4912 118.9313 120.5772 120.2812 119.8553 119.8634 120.2738 119.8556 119.8706 120.1791 119.8829 119.9379 120.1857 119.8785 119.9357 110.7528 108.5774 103.7117 111.148 112.0594 110.3033 119.7737 120.0764 120.1498 119.7733 120.0796 120.1469 109.8133 110.9107 110.6598 108.2089 108.155 109.0149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 8 8 8 8 21 8 21 4 4 5 5 21 21 6 3 3 5 5 3 3 4 4 4 4 11 11 4 4 9 9 5 5 12 12 5 5 10 10 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 1 1 1 30 30 30 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 8 17 17 17 4 4 5 5 8 8 8 8 8 8 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 3 20 30 31 6 6 7 7 1 2 1 2 1 2 7 9 11 9 11 10 12 10 12 13 22 13 22 15 24 15 24 14 23 14 23 16 25 16 25 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 15 32 15 32 16 33 16 33 13 32 13 32 14 33 14 33 34 35 36 34 35 36 34 35 -1.1892 179.0504 -85.5659 36.7354 154.0456 74.1471 -74.1307 -74.8428 73.7467 -149.1679 31.0829 151.4374 -28.3118 0.9697 -178.7796 0.9017 -179.6805 0.4748 -0.2196 -180.0643 180.0737 -0.1035 -0.6945 179.1283 -179.7808 0.4112 0.0655 -179.7424 179.7948 -0.3562 -0.0534 179.7956 179.744 -0.4448 -0.0808 179.7304 -179.7415 0.4495 0.0852 -179.7238 -0.0234 -179.9279 179.7831 -0.1214 0.0117 179.9182 -179.798 0.1084 -0.0009 179.9093 -179.8474 0.0629 -0.0205 -179.8948 179.7853 -0.089 -0.0317 -179.9345 179.8728 -0.0301 0.0541 179.9432 -179.8523 0.0368 0.0439 179.9466 -179.8663 0.0365 -0.0497 -179.9387 179.8245 -0.0645 -175.5804 -56.0279 65.0917 63.6312 -176.8164 -55.6968 -60.2995 59.2529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,17,18,19,13,15,14,16,9,11,10,12,6,7,4,5,3,8,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.1/rA:36OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s4;s5;s1s2s3;s6;s7;s6;s7;s9;s10;s11;s12;s1;s13s15;s14s16;s17;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265337 0.000000 2.336481 2.437344 0.000000 3.121798 3.556998 1.514814 0.000000 3.605090 3.167996 1.516048 1.323517 0.000000 3.668797 4.675168 2.772141 1.428065 2.686663 0.000000 4.798813 3.750483 2.774514 2.687045 1.428653 3.913070 0.000000 1.375901 1.208482 1.492725 2.622394 2.603996 3.647516 3.603395 0.000000 5.049335 5.860956 3.957225 2.463333 3.417144 1.406566 4.309350 4.929085 0.000000 6.020399 5.130424 3.945212 3.431295 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13236 0.85930 0.94853 0.88409 1.05620 1.15348 1.23067 0.19490 0.35341 0.44635 1.13243 0.85923 0.97145 0.83857 1.24172 1.12875 1.04549 0.37914 0.28875 0.33408 1.17412 0.81419 0.72279 0.57161 0.93812 0.83531 0.91669 0.17563 0.05037 0.21341 1.17426 0.81375 0.75015 0.41130 0.94215 0.85403 0.83153 -0.00052 0.04667 0.14139 1.17425 0.81374 0.74842 0.42198 0.92644 0.87991 0.82083 -0.09590 0.16015 0.13051 1.17430 0.81382 0.75694 0.42549 0.92299 0.91085 0.80226 -0.19293 -0.19101 0.17131 1.17430 0.81382 0.75647 0.42669 0.89650 0.93836 0.80159 -0.07278 -0.31562 0.17725 1.17458 0.81378 0.81318 0.21787 0.80436 0.89887 0.77109 0.03557 0.08561 0.13582 1.17435 0.81395 0.75231 0.54981 0.94505 0.90884 0.77197 0.18346 0.09257 0.22810 1.17436 0.81396 0.75242 0.54756 0.91742 0.93254 0.77589 0.10819 0.16904 0.22742 1.17436 0.81392 0.75325 0.56879 0.91578 0.94634 0.76153 0.05382 0.20073 0.22899 1.17437 0.81392 0.75357 0.57296 0.91472 0.94462 0.76231 0.07662 0.18578 0.21228 1.17438 0.81410 0.75442 0.51914 0.92098 0.93018 0.77218 -0.04765 0.16412 0.23671 1.17438 0.81411 0.75442 0.51812 0.91163 0.93905 0.77292 0.03235 0.09697 0.22457 1.17438 0.81409 0.75390 0.52469 0.94568 0.90942 0.76900 0.15007 -0.02220 0.22502 1.17438 0.81409 0.75439 0.52527 0.91419 0.93823 0.77092 0.04519 0.08601 0.22272 1.17441 0.81421 0.75257 0.58933 0.89912 0.79847 0.89246 0.15586 0.10727 0.07983 1.17439 0.81412 0.75584 0.52381 0.93282 0.91684 0.76808 0.07151 0.06768 0.22104 1.17439 0.81413 0.75598 0.52323 0.92743 0.91876 0.77137 0.15815 -0.03127 0.23170 1.17419 0.81438 0.72782 0.67199 0.94143 0.93223 0.86250 0.23270 0.22010 0.10725 0.51347 0.22771 0.51931 0.24661 0.51952 0.24799 0.51058 0.20124 0.50994 0.20301 0.51925 0.24950 0.51942 0.25007 0.51933 0.24958 0.51877 0.24812 0.51142 0.25899 0.51586 0.26780 0.51917 0.24770 0.51919 0.24788 0.51104 0.26796 0.51032 0.25680 0.50891 0.23352 -1.3187 -0.9396 0.3179 1.6501 -98.1404 -105.7835 -119.7798 -6.1404 1.5555 -2.5897 9.7608 2.1177 -11.8785 -6.1404 1.5555 -2.5897 32.6334 -44.8183 17.1197 -17.0762 1.2293 29.7289 9.7505 7.7583 19.0273 -0.1214 -4730.6750 -3050.4651 -430.4546 -90.6787 -35.3189 -175.9152 -82.2511 -205.7842 -33.6894 -1218.6794 -1018.8493 -633.5220 -15.2709 -79.1873 -67.5900 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,17,18,19,13,15,14,16,9,11,10,12,6,7,4,5,3,8,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.1/rA:36OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s4;s5;s1s2s3;s6;s7;s6;s7;s9;s10;s11;s12;s1;s13s15;s14s16;s17;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341374 0.000000 2.377925 2.467746 0.000000 3.754360 3.093707 1.546346 0.000000 3.763505 3.083589 1.545880 1.336906 0.000000 4.725031 3.956499 2.820907 1.441874 2.708672 0.000000 4.751248 3.940914 2.821772 2.707673 1.441891 3.930863 0.000000 1.405865 1.253458 1.501310 2.628911 2.628923 3.672411 3.678017 0.000000 6.067393 5.001993 4.032380 2.498599 3.443165 1.426836 4.303241 4.907895 0.000000 6.088836 4.988999 4.031825 3.439688 2.498032 4.300692 1.426877 4.912003 4.190175 0.000000 4.711320 4.305836 3.373491 2.482019 3.816797 1.424727 5.171936 3.951559 2.455701 5.689443 0.000000 4.756289 4.285780 3.376852 3.817515 2.482539 5.173003 1.424613 3.962772 5.692329 2.455664 6.289907 0.000000 7.126751 6.080841 5.263289 3.783745 4.831146 2.459615 5.705743 6.041427 1.407984 5.497692 2.827392 7.099495 0.000000 7.158055 6.065892 5.263757 4.828016 3.783443 5.702999 2.459727 6.048691 5.496816 1.407996 7.096547 2.827538 6.738948 0.000000 6.018795 5.525158 4.780178 3.774593 5.105126 2.460376 6.386358 5.297390 2.829621 6.709639 1.409184 7.587364 2.449948 8.095154 0.000000 6.069383 5.504906 4.783417 5.104944 3.774879 6.386410 2.460207 5.310207 6.711300 2.829444 7.586701 1.409188 8.097090 2.449941 8.835943 0.000000 1.494835 2.768322 3.768398 5.024008 5.037754 5.880525 5.921529 2.462330 7.192670 7.228548 5.734514 5.804779 8.171471 8.224594 6.927146 7.010679 0.000000 7.112032 6.308814 5.573419 4.285593 5.523107 2.843780 6.615055 6.209638 2.449755 6.634357 2.448404 7.941918 1.416751 7.946022 1.415440 9.065088 8.061684 0.000000 7.155705 6.290729 5.575416 5.521347 4.285589 6.613534 2.843751 6.220573 6.634477 2.449648 7.939991 2.448510 7.946719 1.416721 9.063973 1.415467 8.135530 9.072286 0.000000 2.490580 3.340127 4.489059 5.468752 5.821049 5.983537 6.898257 3.228692 7.295237 8.110786 5.510155 7.018236 8.054107 9.225950 6.486792 8.285515 1.531639 7.705662 9.309249 0.000000 2.437134 3.361456 1.098610 2.299709 2.300678 3.408725 3.410073 2.187285 4.653540 4.653155 3.749219 3.753145 5.815026 5.815402 5.123547 5.127020 3.931785 6.015173 6.017089 4.691304 0.000000 6.426201 5.209694 4.240610 2.725426 3.260968 2.184642 3.764842 5.177701 1.095596 3.348106 3.448037 5.189239 2.175859 4.563391 3.925209 6.043164 7.578101 3.443486 5.790023 7.859797 4.914695 0.000000 6.435802 5.200635 4.238338 3.255815 2.724398 3.760575 2.184651 5.177923 3.346607 1.095624 5.185051 3.447974 4.563336 2.175888 6.040429 3.925060 7.595596 5.788975 3.443426 8.300909 4.912666 2.387594 0.000000 3.916392 3.950341 3.046133 2.690224 3.920881 2.177285 5.354486 3.426282 3.445070 6.112878 1.095897 6.285407 3.923236 7.510805 2.181420 7.652961 4.895931 3.445249 8.191985 4.608746 3.260362 4.348285 5.781066 0.000000 3.969264 3.928691 3.051419 3.923721 2.691410 5.357402 2.177321 3.439232 6.117199 3.445089 6.287085 1.095811 7.514958 3.923296 7.655037 2.181211 4.975266 8.195170 3.445164 6.287607 3.267091 5.786494 4.348315 6.091663 0.000000 8.135219 6.958987 6.192107 4.667914 5.573028 3.451464 6.255594 6.992994 2.172280 5.807024 3.923046 7.677007 1.095658 6.916045 3.442418 8.544306 9.176662 2.180255 8.217869 9.084978 6.766752 2.504423 4.774816 5.018891 8.208156 0.000000 8.163089 6.945493 6.191878 5.568992 4.667403 6.251686 3.451559 6.999131 5.804684 2.172292 7.673126 3.923190 6.914776 1.095656 8.541429 3.442463 9.225173 8.216110 2.180303 10.164903 6.766329 4.773042 2.504445 8.203280 5.018948 6.918356 0.000000 6.349439 6.079925 5.451212 4.653535 5.989502 3.451554 7.329322 5.823482 3.925114 7.743360 2.173521 8.463341 3.442981 9.138589 1.095495 9.756050 7.130842 2.179743 10.061586 6.486579 5.687656 5.020700 7.112069 2.512699 8.433234 4.347803 9.615750 0.000000 6.407943 6.058321 5.455302 5.990062 4.653961 7.329975 3.451349 5.838198 7.745371 3.924916 8.463284 2.173460 9.140783 3.442936 9.756513 1.095474 7.229216 10.063032 2.179726 8.606585 5.692189 7.115028 5.020530 8.431846 2.512359 9.618769 4.347826 10.636661 0.000000 2.122813 2.442775 4.018944 5.184322 5.033037 6.109368 5.733174 2.579372 7.311545 6.979583 6.146844 5.540043 8.343290 7.875398 7.347846 6.637668 1.104464 8.364966 7.731688 2.187777 4.403874 7.582073 7.399722 5.444920 4.772041 9.287123 8.857800 7.649107 6.823677 0.000000 2.056668 3.759881 4.407640 5.799887 5.706752 6.731441 6.499104 3.288121 8.074947 7.869457 6.572999 6.190723 9.082624 8.790103 7.782377 7.330509 1.102002 8.959843 8.559569 2.197304 4.339478 8.440324 8.327066 5.673570 5.240607 10.100933 9.831537 7.942888 7.408203 1.810775 0.000000 8.110872 7.308755 6.654481 5.381153 6.613984 3.939342 7.679634 7.248166 3.441269 7.625981 3.440982 9.020918 2.182468 8.901763 2.182075 10.120864 9.001438 1.095563 10.073363 8.531102 7.068636 4.347243 6.729344 4.351591 9.289353 2.511364 9.097210 2.512421 11.130543 9.320263 9.903092 0.000000 8.157991 7.290372 6.656634 6.612122 5.381146 7.677859 3.939311 7.260021 7.625640 3.441211 9.018835 3.441041 8.902026 2.182473 10.119540 2.182066 9.082689 10.073045 1.095560 10.297246 7.070605 6.729754 4.347256 9.286122 4.351405 9.098472 2.511503 11.128939 2.512352 8.629190 9.462589 11.052252 0.000000 3.445617 4.143272 5.536831 6.520676 6.820677 7.024129 7.824172 4.203028 8.300984 9.032003 6.531698 7.856002 9.024286 10.092891 7.434465 9.059564 2.172011 8.643293 10.111111 1.106032 5.749826 8.855354 9.252202 5.646664 7.094252 10.037757 11.033191 7.369015 9.304912 2.550436 2.541076 9.423370 11.061336 0.000000 2.726722 4.026842 4.629993 5.598555 6.085314 6.003285 7.268893 3.633481 7.370299 8.498655 5.339173 7.444656 8.047808 9.674946 6.247201 8.767176 2.184382 7.562781 9.800143 1.103928 4.619847 8.030660 8.640796 4.327480 6.692882 9.116696 10.616821 6.117218 9.109290 3.105990 2.550094 8.346804 10.816953 1.790261 0.000000 2.794387 2.869438 4.298018 5.005561 5.493327 5.354087 6.619080 3.039864 6.581551 7.711483 4.869879 6.927287 7.263791 8.875625 5.763709 8.206470 2.180469 6.912463 9.100835 1.102946 4.711826 7.174357 7.787559 4.088630 6.341642 8.265091 9.747771 5.798034 8.643334 2.511333 3.109148 7.711349 10.107899 1.788856 1.796817 0.000000 0.3220324 0.2534212 0.1483149 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10069 LenP2D= 32075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.49D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.445037108975 -844.483640945940 -0.038603836965 -844.650999907654 -0.167358961714 -844.114522335295 0.536477572359 -844.725292704388 -0.610770369093 -844.768067176532 -0.042774472144 -844.769638310506 -0.001571133975 -844.769735223456 -0.000096912950 -844.769750439795 -0.000015216339 -844.769754311595 -0.000003871800 -844.769682947087 0.000071364509 -844.769683131518 -0.000000184431 -844.769683168550 -0.000000037032 -844.769683331560 -0.000000163010 -844.769683347680 -0.000000016120 -844.769683348456 -0.000000000776 -844.769683348514 -0.000000000058 -844.769683348529 -0.000000000015 -844.769683349 18 8.415265877686e+02 -4.766457354640e+03 1.680478683807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.18809554e-01 -3.69680691e-01 1.25061594e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 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 1 1 1 1 -0.012134283 -0.012565712 -0.009509656 0.042762689 0.048600382 0.031010944 0.003743009 0.006974621 -0.006016869 -0.015576657 -0.006433393 -0.003609753 0.015949857 0.005786649 -0.000927134 0.007562863 0.004758878 -0.000229716 -0.008137236 -0.002270527 -0.002001728 -0.027975679 -0.038811785 -0.026094115 0.003026714 -0.006738886 0.003444616 0.001632550 -0.007147107 0.002874483 -0.005752717 0.008713759 -0.004622598 -0.000803435 0.011462657 -0.003225443 0.005814532 -0.009151513 0.003197037 0.002035210 -0.010869820 0.001162597 -0.008772279 0.003570976 -0.001687635 0.003876172 0.009228286 0.000907432 -0.008114786 0.004838492 -0.006253834 -0.009853019 -0.006953107 0.001613375 0.011335565 0.000492209 0.003780160 0.002521693 0.000713524 0.010444480 0.000631967 -0.002076440 -0.002267026 0.004717550 -0.000997812 0.000340349 -0.002777114 -0.004058595 -0.001245744 0.001319662 0.000119444 -0.000241382 -0.001069950 -0.000552335 -0.000137654 0.000645100 -0.004476491 0.001244570 0.002458952 -0.004079166 0.000755867 -0.004392810 0.001167580 -0.000551619 0.002158552 0.003554882 0.000744997 -0.001688435 0.001909842 0.001498967 -0.000741790 0.006291004 0.004078959 -0.003556042 -0.003232948 0.000720217 0.004617698 -0.000212621 0.001465149 -0.003972324 0.004881269 0.001154390 -0.003537770 -0.003723172 -0.001331757 0.002045993 0.001286976 -0.000484925 0.048600382 0.010125826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.787729815852 -844.787747557349 -0.000017741498 -844.787747439744 0.000000117606 -844.787747643778 -0.000000204035 -844.787747658602 -0.000000014823 -844.787747668049 -0.000000009447 -844.787747668269 -0.000000000220 -844.787747668289 -0.000000000020 -844.787747668300 -0.000000000010 -844.787747668 9 8.404662526600e+02 -4.692722765782e+03 1.644221432952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -18.794651 -18.747404 -10.016016 -9.949716 -9.934587 -9.933956 -9.932107 -9.931727 -9.929796 -9.915772 -9.915470 -9.914836 -9.914496 -9.914367 -9.914029 -9.913773 -9.913449 -9.913331 -9.913006 -9.889466 -0.993118 -0.917414 -0.822174 -0.785108 -0.779098 -0.698474 -0.698148 -0.688303 -0.682909 -0.682257 -0.616976 -0.579632 -0.571636 -0.555776 -0.551203 -0.542754 -0.497823 -0.490624 -0.474195 -0.447262 -0.441916 -0.434238 -0.418580 -0.412259 -0.409357 -0.398550 -0.394039 -0.391565 -0.382451 -0.381458 -0.379501 -0.353027 -0.342694 -0.339855 -0.335852 -0.332771 -0.324890 -0.320504 -0.316206 -0.308404 -0.295877 -0.286170 -0.275868 -0.259880 -0.249164 -0.245167 -0.234428 -0.233825 -0.219578 -0.190814 -0.090869 -0.045396 -0.043441 -0.038772 -0.031240 0.031625 0.057691 0.072575 0.090592 0.092495 0.096398 0.105323 0.106152 0.112050 0.122611 0.124246 0.125676 0.127424 0.134899 0.137142 0.144283 0.148084 0.156579 0.170460 0.171991 0.173547 0.182444 0.191418 0.197819 0.198432 0.201369 0.203230 0.206645 0.219344 0.220904 0.233912 0.235685 0.245168 0.246758 0.262097 0.265549 0.268537 0.270764 0.280177 0.287942 0.289012 0.293403 0.304429 0.307620 0.309759 0.320729 0.331477 0.338243 0.340725 0.350222 0.353170 0.355510 0.365652 0.368483 0.368671 0.369908 0.374005 0.378318 0.384073 0.395354 0.403287 0.405872 0.411428 0.416147 0.419848 0.425882 0.434426 0.435775 0.440007 0.450924 0.459132 0.480186 0.487767 0.494859 0.500330 0.506923 0.515819 0.526043 0.542832 0.546795 0.562491 0.574273 0.593842 0.596011 0.609324 0.615567 0.617930 0.648572 0.670154 0.679161 0.704714 0.713334 0.717609 0.745519 0.746868 0.777396 0.811303 0.818938 0.830673 0.852128 0.877759 0.893719 0.900443 0.909542 0.911420 0.917141 0.928085 0.936925 0.951414 0.955490 0.959057 0.995945 1.012226 1.020251 1.025758 1.059918 1.078191 1.084504 1.089793 1.102390 1.113596 1.125163 1.130808 1.159464 1.175982 1.201945 1.239025 1.259509 1.286966 1.299267 1.304899 1.418836 1.425413 1.462835 1.521828 1.690410 1.760127 22.265383 22.406876 22.436939 22.480088 22.494279 22.545222 22.550628 22.571183 22.584299 22.617000 22.627889 22.642813 22.674538 22.683079 22.702467 22.771332 22.774337 22.830067 41.516359 41.568151 29.115928 29.116974 15.957006 15.959729 15.950218 15.953416 15.954295 15.954337 15.956435 15.954293 15.954322 15.955873 15.955883 15.955896 15.955907 15.954594 15.955553 15.954585 15.955556 15.956911 2.479793 2.803853 1.618313 1.494630 1.510612 1.559294 1.616037 1.602560 1.610664 1.615183 1.648586 1.570033 1.543944 1.446314 1.463316 1.547431 1.228438 1.230138 1.545042 1.273200 1.318009 1.374212 1.358928 1.346729 1.365004 1.354692 1.267956 1.374518 1.182364 1.941653 1.237468 1.370087 1.143345 1.235382 0.969494 1.327616 1.411594 1.387879 1.387280 1.370383 1.484871 1.825576 1.288773 1.617684 1.413398 2.061646 1.134385 1.139624 2.343124 1.364364 1.396301 1.357692 1.514068 2.160655 1.483545 1.620541 2.126959 1.171445 1.145946 1.418193 1.501745 1.121515 1.673209 1.274032 1.128202 1.619267 1.282724 1.161799 1.193401 1.239840 1.284407 1.282210 1.646456 1.332241 1.134118 1.113744 1.154341 1.648155 1.453667 1.395034 1.384413 1.104955 1.710629 1.179416 1.110389 1.373251 1.308054 1.418857 1.270303 1.317276 1.324099 1.398031 1.439386 1.414493 1.361362 1.123085 1.371704 1.540483 1.596401 1.540075 1.527828 1.883432 1.377893 1.807602 1.586349 1.605732 1.834434 1.678481 2.212123 2.059375 1.689136 1.560829 1.539442 1.812834 1.860292 1.755982 2.223468 2.102637 1.588665 1.769538 2.246296 2.463886 2.125306 1.994958 1.860702 1.650834 1.796645 1.610286 1.973984 1.809689 2.153821 1.731678 2.693908 1.923298 2.256914 1.775716 2.096000 1.841007 2.632907 2.129867 3.427834 2.492872 2.142964 1.864263 2.327073 2.264448 2.640865 2.503593 2.680756 3.050607 3.059234 2.763270 2.630272 2.321657 2.685444 2.752220 2.892099 2.875718 2.854816 2.954520 2.682239 2.711361 2.874301 2.856670 2.921196 2.654798 2.998526 2.872257 2.934500 2.977703 2.950195 2.962649 2.559890 2.659938 2.688887 2.645176 2.610257 2.688003 2.788437 2.859062 2.583095 2.797930 2.757303 2.744606 2.731199 3.310202 2.810908 2.896252 2.888658 2.936600 5.036763 5.349107 57.412097 57.405213 57.408067 57.405897 57.406258 57.405592 57.405428 57.407351 57.402915 57.380901 57.388984 57.399328 57.396905 57.397176 57.382505 57.378517 57.385208 57.406623 105.849445 105.840494 8.404662526600D+02 PT5003.200S 2018-04-25T10:51:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C 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 H H H H -0.259285 -0.219595 -0.412236 0.035300 0.019672 0.405972 0.403405 0.249261 -0.420408 -0.418796 -0.417513 -0.411139 -0.238567 -0.238518 -0.244051 -0.245386 -0.263537 -0.246135 -0.243861 -0.684597 0.258821 0.234078 0.232492 0.288179 0.287049 0.231244 0.230518 0.231093 0.233110 0.229591 0.216334 0.233129 0.232931 0.220998 0.232883 0.257565 0.00000 -9.93396 -9.93211 -9.93173 -9.92980 -9.91577 -9.91547 -9.91484 -9.91450 -9.91437 -9.91403 -9.91377 -9.91345 -9.91333 -9.91301 -9.88947 -0.99312 -0.91741 -0.82217 -0.78511 -0.77910 -0.69847 -0.69815 -0.68830 -0.68291 -0.68226 -0.61698 -0.57963 -0.57164 -0.55578 -0.55120 -0.54275 -0.49782 -0.49062 -0.47419 -0.44726 -0.44192 -0.43424 -0.41858 -0.41226 -0.40936 -0.39855 -0.39404 -0.39156 -0.38245 -0.38146 -0.37950 -0.35303 -0.34269 -0.33986 -0.33585 -0.33277 -0.32489 -0.32050 -0.31621 -0.30840 -0.29588 -0.28617 -0.27587 -0.25988 -0.24916 -0.24517 -0.23443 -0.23383 -0.21958 -0.19081 -0.09087 -0.04540 -0.04344 -0.03877 -0.03124 0.03162 0.05769 0.07258 0.09059 0.09250 0.09640 0.10532 0.10615 0.11205 0.12261 0.12425 0.12568 0.12742 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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 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 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 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0.81413 0.75434 0.53455 0.91933 0.92060 0.76619 0.03082 0.09802 0.22169 1.17444 0.81421 0.75044 0.60295 0.88961 0.78202 0.90220 0.08098 0.11388 0.15145 1.17443 0.81415 0.75601 0.53781 0.91853 0.91601 0.76264 0.05764 0.08555 0.21895 1.17443 0.81415 0.75603 0.53777 0.93617 0.89818 0.76278 0.14753 -0.00753 0.22207 1.17423 0.81440 0.72801 0.67342 0.85877 0.92927 0.92892 0.11294 0.22761 0.21981 0.51198 0.23090 0.51654 0.25910 0.51657 0.25939 0.51414 0.24137 0.51411 0.24127 0.51575 0.25562 0.51577 0.25573 0.51577 0.25560 0.51576 0.25547 0.51020 0.25697 0.51629 0.26318 0.51559 0.25320 0.51560 0.25325 0.50730 0.27755 0.50887 0.26692 0.50821 0.24013 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C 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 H H H H -0.275192 -0.239163 -0.458216 0.048849 0.050954 0.417206 0.417606 0.273661 -0.397296 -0.397044 -0.406211 -0.405056 -0.232594 -0.232642 -0.233804 -0.234082 -0.262194 -0.241719 -0.241576 -0.667375 0.257116 0.224361 0.224039 0.244497 0.244621 0.228628 0.228501 0.228630 0.228765 0.232825 0.220532 0.231209 0.231150 0.215151 0.224202 0.251662 0.00000 1.57647081e-03 -1.84529945e-01 -4.03932739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0040 -0.4690 -1.0267 1.1288 -95.4345 -95.3461 -126.3979 -1.2560 2.8398 -4.4500 10.2917 10.3801 -20.6717 -1.2560 2.8398 -4.4500 55.1741 17.4992 -14.7650 -16.2891 0.1590 4.2660 11.5979 3.8179 20.2286 -11.4689 -4632.2644 -3541.0032 -350.4937 1.8603 54.8320 -112.2161 -88.8115 -49.2502 -69.8497 -1335.9519 -1016.3031 -787.0723 -39.7047 -48.9619 -50.0845 0 -844.7877477 4.233E-9 4.177E-5 7.6516021,7.7173197,-15.3689218,-0.9338285,2.1113112,-3.308498 C01 [X(C18H16O2)] 0.0015765 -0.1845299 -0.4039327 @ 0.000026106 0.000051198 -0.000027881 0.000009564 -0.000001652 0.000054501 0.000005214 -0.000014877 -0.000081166 -0.000035265 0.000069763 0.000295595 0.000028304 -0.000093350 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-0.000002957 0.000002630 -0.000000458 0.000000086 0.000002561 -0.000000322 0.000003937 0.000011107 0.000000993 0.000006385 0.000009866 -0.000002089 0.000003072 0.000012372 -0.000003819 248.19139999999987 AuxInfo=1/0/N:20,17,18,19,13,15,14,16,9,11,10,12,6,7,4,5,3,8,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.1/rA:36OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s4;s5;s1s2s3;s6;s7;s6;s7;s9;s10;s11;s12;s1;s13s15;s14s16;s17;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000281943 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,17,18,19,13,15,14,16,9,11,10,12,6,7,4,5,3,8,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.1/rA:36OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s4;s5;s1s2s3;s6;s7;s6;s7;s9;s10;s11;s12;s1;s13s15;s14s16;s17;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24876.inp" -scrdir="/scratch/" chk=000281943-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 000281943 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 16 16 12 12 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 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000044 0.025320 0.008750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.779873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1363.2473713145 232 544 232 70 70 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,17,18,19,13,15,14,16,9,11,10,12,6,7,4,5,3,8,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.1/rA:36OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s4;s5;s1s2s3;s6;s7;s6;s7;s9;s10;s11;s12;s1;s13s15;s14s16;s17;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341374 0.000000 2.377926 2.467746 0.000000 3.754360 3.093707 1.546345 0.000000 3.763504 3.083588 1.545880 1.336906 0.000000 4.725031 3.956499 2.820907 1.441875 2.708672 0.000000 4.751248 3.940914 2.821773 2.707674 1.441892 3.930863 0.000000 1.405865 1.253458 1.501311 2.628911 2.628923 3.672411 3.678018 0.000000 6.067393 5.001993 4.032380 2.498599 3.443165 1.426835 4.303242 4.907895 0.000000 6.088836 4.988999 4.031825 3.439689 2.498032 4.300692 1.426877 4.912003 4.190175 0.000000 4.711320 4.305836 3.373491 2.482019 3.816797 1.424726 5.171937 3.951558 2.455701 5.689444 0.000000 4.756289 4.285779 3.376852 3.817515 2.482539 5.173003 1.424613 3.962773 5.692329 2.455664 6.289907 0.000000 7.126751 6.080841 5.263289 3.783745 4.831147 2.459616 5.705743 6.041426 1.407984 5.497693 2.827391 7.099495 0.000000 7.158056 6.065892 5.263757 4.828017 3.783444 5.702999 2.459727 6.048692 5.496816 1.407996 7.096547 2.827539 6.738948 0.000000 6.018794 5.525158 4.780177 3.774593 5.105125 2.460376 6.386358 5.297389 2.829620 6.709639 1.409184 7.587363 2.449948 8.095154 0.000000 6.069382 5.504905 4.783416 5.104943 3.774878 6.386410 2.460206 5.310207 6.711300 2.829444 7.586701 1.409187 8.097090 2.449942 8.835942 0.000000 1.494835 2.768322 3.768398 5.024008 5.037754 5.880524 5.921529 2.462330 7.192669 7.228548 5.734513 5.804778 8.171470 8.224595 6.927145 7.010678 0.000000 7.112032 6.308814 5.573419 4.285593 5.523107 2.843780 6.615055 6.209637 2.449755 6.634358 2.448403 7.941918 1.416751 7.946022 1.415441 9.065087 8.061684 0.000000 7.155705 6.290728 5.575415 5.521347 4.285588 6.613534 2.843750 6.220573 6.634477 2.449647 7.939991 2.448510 7.946719 1.416721 9.063972 1.415468 8.135529 9.072285 0.000000 2.490580 3.340127 4.489059 5.468752 5.821049 5.983537 6.898257 3.228692 7.295236 8.110786 5.510155 7.018235 8.054107 9.225951 6.486791 8.285515 1.531639 7.705662 9.309249 0.000000 2.437134 3.361455 1.098610 2.299709 2.300677 3.408725 3.410073 2.187285 4.653540 4.653155 3.749220 3.753144 5.815026 5.815402 5.123547 5.127019 3.931785 6.015173 6.017089 4.691304 0.000000 6.426202 5.209694 4.240611 2.725427 3.260968 2.184643 3.764843 5.177702 1.095597 3.348106 3.448037 5.189239 2.175860 4.563391 3.925209 6.043164 7.578101 3.443487 5.790023 7.859797 4.914696 0.000000 6.435802 5.200635 4.238339 3.255816 2.724399 3.760575 2.184651 5.177924 3.346607 1.095625 5.185051 3.447974 4.563336 2.175888 6.040429 3.925060 7.595596 5.788976 3.443425 8.300909 4.912666 2.387594 0.000000 3.916392 3.950342 3.046134 2.690225 3.920881 2.177285 5.354486 3.426282 3.445070 6.112878 1.095898 6.285407 3.923236 7.510805 2.181420 7.652961 4.895931 3.445249 8.191985 4.608746 3.260363 4.348286 5.781067 0.000000 3.969264 3.928691 3.051419 3.923722 2.691410 5.357402 2.177321 3.439233 6.117199 3.445089 6.287085 1.095811 7.514959 3.923297 7.655037 2.181211 4.975265 8.195171 3.445164 6.287607 3.267090 5.786495 4.348315 6.091664 0.000000 8.135219 6.958987 6.192107 4.667914 5.573028 3.451464 6.255594 6.992994 2.172279 5.807024 3.923046 7.677007 1.095658 6.916044 3.442418 8.544306 9.176661 2.180255 8.217868 9.084978 6.766752 2.504422 4.774816 5.018891 8.208156 0.000000 8.163089 6.945493 6.191878 5.568992 4.667403 6.251686 3.451558 6.999132 5.804685 2.172292 7.673126 3.923190 6.914777 1.095655 8.541429 3.442463 9.225173 8.216110 2.180303 10.164903 6.766329 4.773042 2.504445 8.203281 5.018948 6.918356 0.000000 6.349438 6.079924 5.451212 4.653535 5.989502 3.451554 7.329322 5.823481 3.925113 7.743360 2.173521 8.463341 3.442981 9.138589 1.095495 9.756049 7.130841 2.179743 10.061586 6.486578 5.687657 5.020701 7.112069 2.512699 8.433234 4.347804 9.615750 0.000000 6.407944 6.058321 5.455302 5.990062 4.653961 7.329976 3.451348 5.838198 7.745371 3.924915 8.463284 2.173460 9.140783 3.442936 9.756512 1.095474 7.229216 10.063032 2.179726 8.606585 5.692189 7.115028 5.020529 8.431846 2.512359 9.618769 4.347826 10.636661 0.000000 2.122813 2.442775 4.018945 5.184323 5.033037 6.109368 5.733174 2.579372 7.311545 6.979583 6.146844 5.540042 8.343290 7.875399 7.347846 6.637668 1.104464 8.364966 7.731688 2.187778 4.403873 7.582074 7.399722 5.444921 4.772040 9.287124 8.857800 7.649107 6.823677 0.000000 2.056668 3.759881 4.407641 5.799888 5.706752 6.731442 6.499105 3.288122 8.074947 7.869458 6.573000 6.190723 9.082624 8.790104 7.782377 7.330509 1.102002 8.959843 8.559569 2.197304 4.339479 8.440325 8.327066 5.673570 5.240607 10.100933 9.831538 7.942888 7.408204 1.810775 0.000000 8.110872 7.308755 6.654481 5.381153 6.613984 3.939342 7.679634 7.248165 3.441269 7.625981 3.440982 9.020918 2.182467 8.901763 2.182075 10.120864 9.001438 1.095563 10.073362 8.531101 7.068637 4.347243 6.729345 4.351591 9.289354 2.511364 9.097210 2.512421 11.130543 9.320263 9.903091 0.000000 8.157992 7.290372 6.656635 6.612123 5.381146 7.677859 3.939311 7.260021 7.625641 3.441211 9.018835 3.441042 8.902027 2.182474 10.119540 2.182067 9.082689 10.073046 1.095561 10.297246 7.070605 6.729754 4.347256 9.286123 4.351406 9.098472 2.511503 11.128939 2.512352 8.629191 9.462589 11.052252 0.000000 3.445617 4.143272 5.536831 6.520676 6.820676 7.024129 7.824172 4.203028 8.300983 9.032003 6.531698 7.856002 9.024286 10.092891 7.434465 9.059563 2.172011 8.643293 10.111110 1.106032 5.749826 8.855354 9.252202 5.646664 7.094252 10.037757 11.033191 7.369015 9.304912 2.550436 2.541075 9.423369 11.061336 0.000000 2.726721 4.026841 4.629993 5.598554 6.085313 6.003284 7.268893 3.633480 7.370298 8.498655 5.339173 7.444655 8.047807 9.674946 6.247200 8.767175 2.184382 7.562780 9.800142 1.103928 4.619847 8.030660 8.640796 4.327480 6.692881 9.116695 10.616820 6.117217 9.109290 3.105990 2.550094 8.346803 10.816953 1.790261 0.000000 2.794386 2.869439 4.298019 5.005561 5.493327 5.354087 6.619080 3.039864 6.581551 7.711484 4.869879 6.927287 7.263791 8.875625 5.763709 8.206470 2.180469 6.912463 9.100835 1.102945 4.711826 7.174358 7.787560 4.088630 6.341642 8.265091 9.747772 5.798034 8.643334 2.511333 3.109148 7.711349 10.107900 1.788856 1.796817 0.000000 C18H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,17,18,19,13,15,14,16,9,11,10,12,6,7,4,5,3,8,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.1/rA:36OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s4;s5;s1s2s3;s6;s7;s6;s7;s9;s10;s11;s12;s1;s13s15;s14s16;s17;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3220325 0.2534212 0.1483149 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= 11628 NPrTT= 59808 LenC2= 10069 LenP2D= 32075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.49D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.472201687942 -844.446805848927 0.025395839015 -844.642273199633 -0.195467350706 -844.694316506784 -0.052043307151 -844.781326528864 -0.087010022081 -844.786436393902 -0.005109865037 -844.787351847877 -0.000915453975 -844.787614378594 -0.000262530717 -844.787628252527 -0.000013873933 -844.787728838003 -0.000100585476 -844.787728543759 0.000000294244 -844.787729071221 -0.000000527461 -844.787729133730 -0.000000062510 -844.787729158548 -0.000000024817 -844.787729160011 -0.000000001463 -844.787729160052 -0.000000000041 -844.787729160068 -0.000000000016 -844.787729160109 -0.000000000040 -844.787729160 18 8.404663696672e+02 -4.692723158598e+03 1.644221688456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605169. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.13D+03 2.87D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.02D+02 3.56D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.24D+00 1.15D-01. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.86D-04 2.26D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 9.12D-08 3.88D-05. 12 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.11D-11 2.75D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.56D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 527 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.538 33.761 240.266 9.893 -24.040 107.915 665.198 89.536 440.971 30.769 -73.972 204.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2723.600S 2018-04-25T11:02:40.000+02:00 -18.79465 -18.74739 -10.01600 -9.94971 -9.93458 -9.93395 -9.93211 -9.93173 -9.92979 -9.91577 -9.91547 -9.91483 -9.91450 -9.91436 -9.91403 -9.91377 -9.91345 -9.91333 -9.91301 -9.88947 -0.99312 -0.91741 -0.82217 -0.78511 -0.77910 -0.69847 -0.69815 -0.68830 -0.68291 -0.68226 -0.61697 -0.57963 -0.57163 -0.55578 -0.55120 -0.54275 -0.49782 -0.49062 -0.47419 -0.44726 -0.44192 -0.43424 -0.41858 -0.41226 -0.40936 -0.39855 -0.39404 -0.39156 -0.38245 -0.38145 -0.37950 -0.35302 -0.34269 -0.33985 -0.33585 -0.33277 -0.32489 -0.32050 -0.31621 -0.30840 -0.29588 -0.28617 -0.27587 -0.25988 -0.24916 -0.24517 -0.23442 -0.23382 -0.21957 -0.19081 -0.09087 -0.04540 -0.04344 -0.03876 -0.03124 0.03163 0.05770 0.07257 0.09060 0.09250 0.09640 0.10533 0.10616 0.11205 0.12262 0.12425 0.12568 0.12742 0.13490 0.13715 0.14429 0.14809 0.15658 0.17046 0.17198 0.17354 0.18244 0.19142 0.19782 0.19843 0.20137 0.20324 0.20665 0.21936 0.22091 0.23392 0.23569 0.24519 0.24676 0.26209 0.26555 0.26857 0.27077 0.28018 0.28793 0.28902 0.29342 0.30443 0.30763 0.30975 0.32074 0.33148 0.33824 0.34073 0.35022 0.35315 0.35550 0.36565 0.36849 0.36867 0.36990 0.37399 0.37834 0.38409 0.39535 0.40328 0.40588 0.41143 0.41614 0.41984 0.42589 0.43442 0.43577 0.44000 0.45093 0.45915 0.48020 0.48778 0.49487 0.50036 0.50693 0.51582 0.52606 0.54285 0.54681 0.56255 0.57431 0.59383 0.59602 0.60934 0.61557 0.61795 0.64860 0.67017 0.67917 0.70472 0.71334 0.71761 0.74552 0.74688 0.77741 0.81132 0.81897 0.83071 0.85214 0.87777 0.89373 0.90045 0.90955 0.91143 0.91715 0.92810 0.93693 0.95142 0.95549 0.95905 0.99595 1.01224 1.02026 1.02576 1.05990 1.07820 1.08450 1.08979 1.10240 1.11360 1.12516 1.13081 1.15947 1.17599 1.20195 1.23903 1.25951 1.28696 1.29926 1.30489 1.41883 1.42541 1.46283 1.52183 1.69044 1.76014 22.26539 22.40688 22.43694 22.48009 22.49428 22.54522 22.55063 22.57118 22.58430 22.61700 22.62789 22.64281 22.67454 22.68308 22.70247 22.77133 22.77434 22.83007 41.51636 41.56816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C 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 H H H H -0.275248 -0.239241 -0.458268 0.048813 0.051024 0.417230 0.417582 0.273816 -0.397266 -0.396995 -0.406260 -0.405108 -0.232607 -0.232630 -0.233804 -0.234074 -0.262157 -0.241733 -0.241591 -0.667384 0.257085 0.224361 0.224034 0.244524 0.244639 0.228647 0.228494 0.228635 0.228761 0.232814 0.220520 0.231206 0.231162 0.215160 0.224207 0.251651 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 O O C C C C C C C C C C C C C C C C C C -0.275248 -0.239241 -0.201184 0.048813 0.051024 0.417230 0.417582 0.273816 -0.172904 -0.172961 -0.161736 -0.160469 -0.003960 -0.004136 -0.005169 -0.005312 0.191177 -0.010527 -0.010429 0.023634 0.00000 -2.03782711e-02 -1.95730492e-01 -3.98138344e-01 3.37537954e+02 3.37611333e+01 2.40265956e+02 9.89310329e+00 -2.40396778e+01 1.07914601e+02 -0.8281 0.0002 0.0007 0.0010 3.3116 4.0913 22.5215 38.4972 41.0907 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4356 38.4920 41.0603 43.8533 48.2988 56.7285 81.0844 99.9341 144.9048 167.1272 189.3987 218.6489 253.0013 270.6029 307.8151 333.0919 370.0468 402.4269 405.0332 413.0623 439.1332 506.2950 534.7486 571.1472 587.3795 612.7133 615.5313 665.5521 694.4882 695.4050 708.8161 729.8485 753.7783 772.5976 782.2821 800.9570 826.2614 847.6043 850.8443 891.6148 916.4931 923.6173 926.7911 979.0500 980.9453 986.9835 987.1940 998.3239 998.8230 1009.2761 1021.4688 1022.9990 1030.6194 1069.1333 1083.0152 1094.2698 1096.0881 1118.3896 1153.1765 1160.8881 1172.9402 1173.4408 1184.0985 1188.4564 1278.6739 1313.5699 1313.7959 1323.7879 1331.7432 1356.4775 1377.8312 1377.9933 1389.7962 1436.9805 1437.2912 1456.5976 1463.5951 1470.9386 1485.7407 1492.5973 1575.7063 1576.8826 1603.0057 1613.0470 1634.9850 1859.3438 2991.0600 3026.2072 3082.6281 3085.8324 3090.3357 3116.1843 3126.9428 3127.4593 3132.7066 3133.8560 3144.3950 3145.6160 3153.4407 3154.5700 3167.8108 3168.3748 4.5226 3.8717 4.4061 3.5497 4.7191 4.9365 4.1749 4.5777 4.5683 3.3309 4.7106 1.7348 2.8150 4.0272 3.2431 5.1094 4.4655 3.0588 2.8101 3.4282 4.4126 3.5535 4.7569 5.2239 4.8046 6.5145 6.4423 4.8107 1.7090 1.7694 5.8548 7.4486 5.5030 1.7763 2.1407 1.3621 2.9637 1.2582 1.2579 4.4107 6.3930 1.4723 1.4577 1.3894 1.3893 6.2555 6.1501 1.3303 1.3294 2.8652 2.4024 1.7657 1.4208 2.5771 1.5579 2.4281 2.4194 2.8591 2.1756 2.4966 1.0564 1.0569 1.1090 1.1422 1.1182 1.3963 1.3896 1.3501 3.2525 1.3109 6.5094 6.6037 1.2335 2.3729 2.3606 1.0936 1.0443 2.1203 1.0515 2.7780 5.8210 5.7535 5.9168 6.1327 9.3764 11.7746 1.0360 1.0593 1.0876 1.0977 1.1031 1.1057 1.0847 1.0846 1.0875 1.0874 1.0924 1.0922 1.0970 1.0967 1.1017 1.1016 0.0013 0.0034 0.0044 0.0040 0.0065 0.0094 0.0162 0.0269 0.0565 0.0548 0.0996 0.0489 0.1062 0.1737 0.1810 0.3340 0.3603 0.2919 0.2716 0.3446 0.5013 0.5367 0.8014 1.0040 0.9767 1.4409 1.4381 1.2555 0.4856 0.5041 1.7331 2.3377 1.8422 0.6247 0.7719 0.5149 1.1921 0.5326 0.5365 2.0659 3.1638 0.7400 0.7377 0.7847 0.7876 3.5903 3.5313 0.7812 0.7814 1.7196 1.4769 1.0887 0.8892 1.7356 1.0766 1.7130 1.7126 2.1070 1.7046 1.9824 0.8563 0.8574 0.9162 0.9505 1.0772 1.4195 1.4132 1.3939 3.3986 1.4211 7.2808 7.3881 1.4037 2.8869 2.8732 1.3671 1.3180 2.7029 1.3676 3.6464 8.5153 8.4292 8.9580 9.4015 14.7678 23.9836 5.4607 5.7156 6.0890 6.1584 6.2071 6.3262 6.2488 6.2503 6.2880 6.2924 6.3636 6.3673 6.4271 6.4302 6.5138 6.5154 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