Gaussian 09 GINC-KIMIK2022 CBGUSER 000299249 EM64L-G09RevD.01 20-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 260.20209999999986 0 1 AuxInfo=1/0/N:8,21,19,20,18,17,12,13,15,14,11,9,3,6,10,4,7,5,16,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:37OO1CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s4;s7;s9s10;s6;s6;s7;s10;s1s2s5;s14;s15s17;s12;s13;s19s20;s3;s8;s8;s8;s9;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4392.inp" -scrdir="/scratch/" chk=000299249.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 000299249 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 16 16 12 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 17 17 18 19 19 20 20 21 16 37 16 4 6 8 22 5 9 7 16 12 13 10 14 23 24 25 11 26 11 15 27 19 28 20 29 17 30 18 31 18 32 33 21 34 21 35 36 1.3787 0.9963 1.2125 1.5203 1.5182 1.5318 1.1272 1.3863 1.4301 1.4394 1.4797 1.406 1.4001 1.4195 1.4318 1.0975 1.0957 1.0971 1.369 1.0911 1.4305 1.4306 1.0911 1.395 1.0953 1.3995 1.0876 1.3726 1.0918 1.3721 1.0894 1.4245 1.0899 1.0886 1.4001 1.0889 1.3968 1.0884 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 16 4 4 4 6 6 8 3 3 5 4 4 7 3 3 12 5 5 10 3 3 3 23 23 24 4 4 11 7 7 11 9 9 10 6 6 19 6 6 20 7 7 17 10 10 18 1 1 2 14 14 18 15 15 17 12 12 21 13 13 21 19 19 20 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 6 8 22 8 22 22 5 9 9 7 16 16 12 13 13 10 14 14 23 24 25 24 25 25 11 26 26 11 15 15 10 27 27 19 28 28 20 29 29 17 30 30 18 31 31 2 5 5 18 32 32 17 33 33 21 34 34 21 35 35 20 36 36 112.161 108.7203 110.5884 110.1956 114.3316 106.6304 106.2495 122.6837 118.0665 119.2495 120.9305 119.6141 119.4206 117.8752 122.6019 119.5219 118.7695 122.7842 118.4441 110.6946 112.7785 110.9168 107.4386 107.5887 107.1916 121.0237 118.2701 120.6978 119.3463 119.6786 120.9748 120.6679 120.7035 118.6282 120.1914 119.7269 120.0816 120.0653 120.5486 119.3855 120.7456 119.0147 120.2308 120.5036 118.6115 120.8849 118.3968 112.1869 129.4109 120.6274 120.648 118.7245 120.0001 121.0748 118.925 120.176 119.8344 119.9896 120.3085 119.7083 119.9833 119.7365 120.0643 120.1992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 37 37 6 6 8 8 22 22 4 4 8 8 22 22 4 4 4 6 6 6 22 22 22 3 3 9 9 3 3 5 5 4 4 16 16 4 4 7 7 3 3 13 13 3 3 12 12 5 5 14 14 5 5 10 10 4 4 26 26 7 7 15 15 7 7 11 11 6 6 28 28 6 6 29 29 7 7 30 30 10 10 31 31 14 14 32 32 12 12 34 34 13 13 35 35 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 16 16 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 9 9 9 9 7 7 7 7 16 16 16 16 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 2 5 5 9 5 9 5 9 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 7 16 7 16 11 26 11 26 10 14 10 14 1 2 1 2 19 28 19 28 20 29 20 29 11 15 11 15 17 30 17 30 10 27 10 27 9 27 9 27 18 31 18 31 21 34 21 34 21 35 21 35 18 32 18 32 17 33 17 33 15 33 15 33 20 36 20 36 19 36 19 36 -0.2428 178.9881 -113.4123 66.3669 120.288 -59.9328 3.1156 -177.1053 80.6957 -98.9287 -155.1985 25.1771 -38.0971 142.2785 179.6342 59.231 -61.0126 56.5325 -63.8707 175.8857 -60.7876 178.8093 58.5656 -178.9619 3.1963 1.2615 -176.5804 179.719 -1.3283 -0.494 178.4586 -1.2754 179.2804 176.5706 -2.8736 -127.4751 51.6493 54.6502 -126.2254 -179.8145 0.0551 -0.1782 179.6915 179.9001 -0.3782 0.2816 -179.9966 0.5147 -179.2942 179.9834 0.1744 179.2459 -1.8403 -0.2001 178.7137 -0.256 179.5465 -179.1832 0.6193 0.2318 -179.5747 -179.9618 0.2317 0.0242 179.9568 -179.7816 0.1511 -0.0061 -179.9988 -179.8753 0.132 -0.2023 179.7969 -179.9273 0.0719 0.0272 179.8931 -178.8735 0.9925 -0.2008 179.8978 179.8681 -0.0332 0.177 -179.9195 -179.6915 0.212 0.0872 -179.9135 -179.9201 0.0792 0.0168 -179.9825 -179.9824 0.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11234 LenP2D= 36565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.62D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00355 0.00521 0.00999 0.01425 0.01439 0.01647 0.01721 0.01731 0.01740 0.01852 0.01940 0.01956 0.02000 0.02036 0.02052 0.02068 0.02077 0.02090 0.02093 0.02102 0.02105 0.02109 0.02115 0.02120 0.02129 0.02169 0.02217 0.02278 0.04369 0.05342 0.05402 0.05609 0.05898 0.06588 0.14204 0.15783 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16016 0.16030 0.16175 0.16235 0.17897 0.18466 0.21977 0.21987 0.22015 0.22397 0.22630 0.23455 0.23693 0.24087 0.24733 0.24863 0.25268 0.25737 0.28879 0.29515 0.30400 0.30799 0.31596 0.33955 0.34018 0.34147 0.34170 0.34638 0.34675 0.34724 0.34834 0.34880 0.34942 0.34975 0.35005 0.35027 0.35101 0.35377 0.36577 0.37720 0.38841 0.39689 0.40613 0.40960 0.41578 0.41787 0.42384 0.45124 0.45743 0.45797 0.46756 0.47772 0.48242 0.49344 0.49897 0.49954 0.50579 0.55516 0.89546 RFO step: Lambda=-3.57254685D-07. 1 2 0.00104418 0.00000042 0.00000034 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.65685 1.88460 2.37549 2.91116 2.90953 2.93047 2.08357 2.67144 2.71047 2.74823 2.82715 2.68587 2.67770 2.73903 2.71419 2.08816 2.08805 2.08698 2.62468 2.06966 2.70587 2.70790 2.07223 2.66615 2.07249 2.67405 2.07034 2.64098 2.06366 2.63628 2.07197 2.69988 2.07030 2.06973 2.67516 2.07127 2.66891 2.07173 2.07101 1.88755 1.92643 1.91591 1.89591 1.99397 1.85707 1.87062 2.16443 2.04503 2.07226 2.11133 2.07266 2.09805 2.06651 2.14773 2.06894 2.07007 2.15862 2.05402 1.92820 1.96094 1.92171 1.88788 1.88956 1.87327 2.12351 2.06516 2.09437 2.07981 2.09335 2.10992 2.10937 2.10049 2.07329 2.10860 2.07514 2.09942 2.10717 2.09710 2.07884 2.11445 2.08569 2.08288 2.10972 2.06958 2.10387 2.09590 1.98266 2.20455 2.10908 2.08760 2.08650 2.08566 2.10370 2.09381 2.09808 2.09067 2.09444 2.09926 2.09009 2.09383 2.08431 2.09996 2.09890 0.01465 -3.13941 -2.13766 1.06289 1.93241 -1.15022 -0.10783 3.09273 1.24832 -1.88861 -2.86595 0.28031 -0.80559 2.34068 -3.13826 1.03493 -1.05200 0.97039 -1.13960 3.05666 -1.08223 3.09097 1.00404 -3.07786 0.11513 0.00391 -3.08629 3.08453 -0.07460 -0.00133 3.12273 -0.00481 -3.11273 3.08464 -0.02328 -2.28440 0.84381 0.90819 -2.24679 -3.13267 0.01724 0.00447 -3.12881 3.13200 -0.02339 -0.00492 3.12288 0.00310 -3.12320 3.11305 -0.01325 3.11716 -0.04353 0.00896 3.13145 -0.00031 3.13169 -3.12408 0.00792 -0.00062 -3.13276 3.12553 -0.00661 0.00767 -3.14063 -3.11837 0.01652 0.00034 -3.13752 3.13350 -0.00436 0.00057 3.13796 -3.12737 0.01002 0.00115 3.13926 -3.12137 0.01674 0.00265 3.13986 -3.13210 0.00510 -0.00716 3.13879 3.13792 0.00068 -0.00475 -3.14073 3.13309 -0.00288 0.00431 3.14029 -3.13308 0.00290 0.00004 0.00000 0.00004 0.00003 0.00001 -0.00003 -0.00006 0.00007 0.00002 -0.00017 0.00007 -0.00002 0.00000 -0.00009 -0.00006 0.00002 0.00001 0.00003 0.00005 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00013 -0.00009 -0.00004 0.00002 0.00018 -0.00020 0.00003 -0.00003 -0.00001 0.00005 -0.00012 0.00008 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00003 0.00006 -0.00001 -0.00002 0.00004 0.00006 -0.00011 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00011 0.00001 -0.00002 0.00002 0.00004 -0.00017 0.00001 0.00001 0.00001 0.00000 -0.00008 0.00001 0.00003 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00005 0.00001 0.00007 0.00004 0.00001 0.00006 0.00000 0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 0.00006 -0.00008 0.00002 0.00010 -0.00026 0.00007 0.00016 0.00003 -0.00001 -0.00003 0.00002 0.00030 -0.00030 0.00007 -0.00014 0.00007 0.00005 -0.00018 0.00012 -0.00001 0.00003 -0.00005 -0.00002 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00005 0.00008 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00002 -0.00003 -0.00001 0.00004 -0.00006 0.00000 0.00007 -0.00003 0.00001 0.00002 0.00007 -0.00013 0.00005 -0.00001 -0.00002 0.00003 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-0.00014 -0.00016 -0.00021 -0.00019 -0.00017 -0.00016 0.00003 0.00004 -0.00004 -0.00003 0.00006 0.00010 0.00016 0.00020 0.00007 0.00012 0.00005 0.00009 -0.00016 -0.00001 -0.00018 -0.00003 0.00024 0.00009 0.00019 0.00004 -0.00008 -0.00003 -0.00009 -0.00004 0.00004 -0.00001 0.00000 -0.00005 2.65691 1.88459 2.37546 2.91126 2.90964 2.93037 2.08342 2.67150 2.71053 2.74798 2.82738 2.68583 2.67770 2.73880 2.71412 2.08822 2.08807 2.08706 2.62474 2.06966 2.70594 2.70796 2.07223 2.66612 2.07249 2.67408 2.07035 2.64093 2.06373 2.63631 2.07199 2.69993 2.07033 2.06974 2.67515 2.07131 2.66892 2.07175 2.07104 1.88732 1.92645 1.91603 1.89596 1.99402 1.85692 1.87055 2.16477 2.04474 2.07221 2.11134 2.07301 2.09771 2.06658 2.14771 2.06888 2.07016 2.15837 2.05419 1.92804 1.96112 1.92164 1.88785 1.88967 1.87325 2.12352 2.06509 2.09445 2.07987 2.09332 2.10988 2.10926 2.10068 2.07321 2.10863 2.07506 2.09946 2.10721 2.09723 2.07867 2.11434 2.08552 2.08317 2.10968 2.06941 2.10407 2.09606 1.98239 2.20465 2.10913 2.08764 2.08641 2.08563 2.10390 2.09364 2.09812 2.09065 2.09440 2.09926 2.09002 2.09390 2.08425 2.09992 2.09900 0.01520 -3.13952 -2.13834 1.06227 1.93158 -1.15100 -0.10867 3.09195 1.24802 -1.88901 -2.86605 0.28011 -0.80586 2.34030 -3.13834 1.03490 -1.05207 0.97018 -1.13977 3.05644 -1.08222 3.09102 1.00404 -3.07767 0.11482 0.00404 -3.08665 3.08448 -0.07409 -0.00134 3.12327 -0.00503 -3.11323 3.08494 -0.02325 -2.28470 0.84279 0.90738 -2.24831 -3.13270 0.01728 0.00454 -3.12867 3.13199 -0.02350 -0.00503 3.12266 0.00331 -3.12296 3.11350 -0.01276 3.11700 -0.04366 0.00853 3.13105 -0.00031 3.13171 -3.12465 0.00737 -0.00072 -3.13289 3.12539 -0.00677 0.00746 -3.14083 -3.11854 0.01636 0.00036 -3.13748 3.13346 -0.00439 0.00062 3.13805 -3.12721 0.01022 0.00123 3.13938 -3.12133 0.01683 0.00249 3.13985 -3.13228 0.00508 -0.00692 3.13888 3.13811 0.00072 -0.00483 -3.14076 3.13301 -0.00292 0.00434 3.14027 -3.13308 0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000034 0.005219 0.001044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.342075e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 17 17 18 19 19 20 20 21 16 37 16 4 6 8 22 5 9 7 16 12 13 10 14 23 24 25 11 26 11 15 27 19 28 20 29 17 30 18 31 18 32 33 21 34 21 35 36 1.4059 0.9973 1.2571 1.5405 1.5397 1.5507 1.1026 1.4137 1.4343 1.4543 1.4961 1.4213 1.417 1.4494 1.4363 1.105 1.105 1.1044 1.3889 1.0952 1.4319 1.433 1.0966 1.4109 1.0967 1.415 1.0956 1.3975 1.092 1.3951 1.0964 1.4287 1.0956 1.0953 1.4156 1.0961 1.4123 1.0963 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 16 4 4 4 6 6 8 3 3 5 4 4 7 3 3 12 5 5 10 3 3 3 23 23 24 4 4 11 7 7 11 9 9 10 6 6 19 6 6 20 7 7 17 10 10 18 1 1 2 14 14 18 15 15 17 12 12 21 13 13 21 19 19 20 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 6 8 22 8 22 22 5 9 9 7 16 16 12 13 13 10 14 14 23 24 25 24 25 25 11 26 26 11 15 15 10 27 27 19 28 28 20 29 29 17 30 30 18 31 31 2 5 5 18 32 32 17 33 33 21 34 34 21 35 35 20 36 36 108.1484 110.3766 109.7736 108.6277 114.2463 106.4024 107.1787 124.0129 117.1716 118.7317 120.9704 118.7545 120.2093 118.4021 123.0558 118.5416 118.6065 123.6797 117.6869 110.4779 112.3538 110.1057 108.1676 108.2639 107.3303 121.6683 118.3252 119.9988 119.1644 119.9404 120.8893 120.8581 120.3491 118.7906 120.8139 118.8966 120.2878 120.7317 120.1548 119.1088 121.1493 119.5013 119.3404 120.8779 118.5782 120.5428 120.0862 113.5979 126.3115 120.8413 119.6105 119.5479 119.4997 120.5334 119.9665 120.2109 119.7864 120.0023 120.2788 119.7535 119.9673 119.422 120.319 120.2583 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 37 37 6 6 8 8 22 22 4 4 8 8 22 22 4 4 4 6 6 6 22 22 22 3 3 9 9 3 3 5 5 4 4 16 16 4 4 7 7 3 3 13 13 3 3 12 12 5 5 14 14 5 5 10 10 4 4 26 26 7 7 15 15 7 7 11 11 6 6 28 28 6 6 29 29 7 7 30 30 10 10 31 31 14 14 32 32 12 12 34 34 13 13 35 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 16 16 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 9 9 9 9 7 7 7 7 16 16 16 16 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 2 5 5 9 5 9 5 9 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 7 16 7 16 11 26 11 26 10 14 10 14 1 2 1 2 19 28 19 28 20 29 20 29 11 15 11 15 17 30 17 30 10 27 10 27 9 27 9 27 18 31 18 31 21 34 21 34 21 35 21 35 18 32 18 32 17 33 17 33 15 33 15 33 20 36 20 36 19 36 19 0.8396 -179.8747 -122.4789 60.8993 110.719 -65.9028 -6.1781 177.2002 71.5232 -108.2092 -164.207 16.0606 -46.1567 134.1109 -179.8093 59.2972 -60.2749 55.5994 -65.294 175.1339 -62.0071 177.0994 57.5273 -176.3486 6.5963 0.224 -176.8312 176.7307 -4.2742 -0.0761 178.9191 -0.2755 -178.3461 176.737 -1.3336 -130.8864 48.3467 52.0354 -128.7316 -179.4886 0.9879 0.2561 -179.2674 179.4503 -1.3401 -0.2817 178.9279 0.1775 -178.9463 178.3644 -0.7594 178.6002 -2.494 0.5131 179.4189 -0.018 179.4324 -178.9966 0.4538 -0.0353 -179.4942 179.0799 -0.3789 0.4393 -179.945 -178.6692 0.9466 0.0194 -179.7664 179.5363 -0.2496 0.0324 179.7917 -179.1854 0.5739 0.0662 179.8665 -178.8414 0.959 0.1519 179.9007 -179.4563 0.2925 -0.4101 179.8397 179.7895 0.0392 -0.2723 -179.9505 179.5131 -0.1652 0.2467 179.9252 -179.512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 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3.427981 5.041292 1.095553 2.187522 9.249141 10.338069 10.281821 7.289118 9.104163 8.350102 7.702687 7.261414 5.969627 7.451430 9.681491 2.474009 4.343129 0.000000 6.319054 7.345498 7.767504 6.236293 5.421387 8.525032 3.968113 8.425127 5.887703 3.455777 4.657004 8.625832 9.402691 3.444616 2.167552 6.339128 2.191809 1.095256 9.563349 10.271990 10.349081 8.095060 9.512118 8.337061 8.158384 6.806810 4.802583 8.166159 9.589820 4.337343 2.508686 2.516063 0.000000 7.230562 5.070734 4.718354 5.192083 5.787845 3.452246 6.712789 6.012011 5.632380 7.044831 6.533904 2.174472 3.917290 7.619872 8.180129 5.856642 8.647302 8.911282 1.096070 3.436844 2.181087 4.766020 6.084992 6.362013 6.867165 5.540748 7.102444 2.508487 5.012666 7.704569 8.626766 9.424392 9.844979 0.000000 8.784810 7.206768 4.775422 5.624640 6.932779 3.450733 7.913629 5.010743 5.417762 7.736422 6.555139 3.915667 2.178077 9.257472 8.942721 7.521271 10.246710 10.113939 3.437361 1.096311 2.177933 5.454130 4.789970 4.741600 6.113747 4.557715 6.726556 5.012312 2.492102 9.626197 9.043613 11.259256 11.042322 4.345767 0.000000 8.934462 6.952940 5.485892 6.174235 7.188722 3.947192 8.124065 6.320283 6.205305 8.122377 7.208065 3.444480 3.446001 9.277877 9.264443 7.554868 10.254855 10.258302 2.184370 2.180741 1.095934 5.876588 6.198922 6.348436 7.372748 5.662199 7.500889 4.353075 4.341049 9.537816 9.474136 11.163817 11.166057 2.516954 2.512186 0.000000 0.997286 2.350965 4.610143 4.339015 3.276808 5.786634 3.933024 5.291754 5.630575 5.349234 6.040709 5.810165 7.111972 3.747209 6.302656 1.960798 5.006581 6.171237 7.127182 8.226765 8.239742 3.845757 5.819030 6.160418 4.758601 6.496146 7.124670 4.980675 7.417562 2.913922 7.343388 5.295772 7.138283 7.421128 9.225657 9.243954 0.000000 0.5572392 0.1955499 0.1736379 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11163 LenP2D= 36184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.72D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.555617590321 -882.613390550705 -0.057772960384 -882.796488341410 -0.183097790704 -881.981902099803 0.814586241606 -882.836178884961 -0.854276785158 -882.914895655042 -0.078716770081 -882.916393112306 -0.001497457264 -882.916605459787 -0.000212347481 -882.916668370204 -0.000062910417 -882.916589635547 0.000078734657 -882.916588897009 0.000000738538 -882.916590138011 -0.000001241002 -882.916590180430 -0.000000042418 -882.916590240129 -0.000000059699 -882.916590243340 -0.000000003211 -882.916590243694 -0.000000000353 -882.916590243764 -0.000000000070 -882.916590243758 0.000000000005 -882.916590244 18 8.794327483143e+02 -5.187256963678e+03 1.859189587213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.94935513e-01 -2.05144507e-01 3.43181001e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 6 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 -0.024321481 0.010097380 0.016966338 0.053672985 0.020966707 -0.038282085 -0.000070407 0.017666177 0.002013565 0.008575338 -0.002777511 0.002124329 -0.007757434 0.000839722 -0.004533261 -0.003037714 0.006479935 0.003810667 -0.002357266 0.013320789 -0.002026180 0.002168483 0.000613678 0.005542693 0.012408395 0.005436121 0.003855124 -0.001955484 -0.015682974 0.002896811 -0.012335908 -0.007372842 -0.002945582 -0.005174566 0.006974782 -0.004673604 0.000706038 -0.003514695 0.004252759 0.012316501 0.010973278 0.000778462 0.012237355 -0.007729797 0.006147030 -0.033692479 -0.012271371 0.024590643 -0.014705688 -0.006210596 -0.004783489 -0.014361516 0.005565703 -0.006314174 0.001406974 0.003054346 -0.009180403 0.005462046 -0.007777874 0.003715672 0.006963168 -0.003295878 -0.006851372 -0.001284721 -0.014549312 0.001412465 0.004721777 0.001946351 0.000593878 -0.000359525 -0.005355030 0.002009711 -0.004295719 0.001867493 0.001906391 0.001048442 -0.001938683 0.000886233 -0.000408014 -0.003533403 0.000444546 -0.000275710 0.000035679 0.001288995 0.000407061 -0.001448546 0.005185622 -0.001218535 -0.000672532 -0.000488086 -0.000247173 -0.004600780 0.000779179 -0.002431156 0.002776203 -0.001514976 -0.003664263 -0.003019262 -0.000694250 0.000624276 0.001944700 -0.004480371 0.003508617 -0.003953481 0.001395807 0.004214160 -0.002094449 -0.003421759 0.003513146 -0.002760028 -0.002407326 0.053672985 0.010016553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.927868094755 -882.927949726543 -0.000081631788 -882.927948260283 0.000001466259 -882.927968207624 -0.000019947341 -882.927968169749 0.000000037875 -882.927968536442 -0.000000366692 -882.927968732046 -0.000000195604 -882.927968753862 -0.000000021817 -882.927968754641 -0.000000000778 -882.927968754729 -0.000000000088 -882.927968754748 -0.000000000019 -882.927968755 11 8.784179587190e+02 -5.137830398141e+03 1.835069820809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817009 -18.774025 -10.046390 -9.933827 -9.932036 -9.931129 -9.923908 -9.916439 -9.914331 -9.912103 -9.911826 -9.911634 -9.911202 -9.910374 -9.908253 -9.901413 -9.900000 -9.899351 -9.899324 -9.893509 -9.889245 -1.023643 -0.940694 -0.807003 -0.776922 -0.759069 -0.722502 -0.716890 -0.673927 -0.668292 -0.666744 -0.649696 -0.610016 -0.581368 -0.568564 -0.550532 -0.536957 -0.532732 -0.510353 -0.482206 -0.466890 -0.454793 -0.443879 -0.431677 -0.421203 -0.414453 -0.401801 -0.395548 -0.392960 -0.388462 -0.381534 -0.377593 -0.366225 -0.362244 -0.354119 -0.353832 -0.342327 -0.337959 -0.327820 -0.321585 -0.311135 -0.302340 -0.299908 -0.296537 -0.286853 -0.284957 -0.278582 -0.263061 -0.239360 -0.227927 -0.219913 -0.210886 -0.202612 -0.091188 -0.057715 -0.049962 -0.032791 -0.029144 -0.007466 0.033668 0.042077 0.085269 0.095009 0.100442 0.104349 0.105816 0.120130 0.120875 0.123541 0.130415 0.135647 0.138604 0.142751 0.147154 0.156021 0.163615 0.165133 0.168260 0.171773 0.178746 0.186571 0.198664 0.205706 0.210644 0.221747 0.224847 0.230765 0.236389 0.240638 0.251396 0.253506 0.257114 0.266771 0.269576 0.275261 0.285978 0.293444 0.300060 0.306588 0.310879 0.323595 0.324210 0.332721 0.335383 0.344046 0.345483 0.347392 0.355227 0.359651 0.360166 0.373552 0.374186 0.378820 0.382698 0.387188 0.393280 0.401747 0.402092 0.407046 0.412697 0.414050 0.416137 0.427060 0.429941 0.434443 0.445514 0.447407 0.451632 0.460845 0.464258 0.472020 0.478730 0.487502 0.499228 0.506774 0.515797 0.520154 0.549542 0.552657 0.573621 0.577893 0.581569 0.584779 0.603360 0.622657 0.623523 0.632574 0.637058 0.642147 0.648287 0.668695 0.679490 0.697405 0.722127 0.732166 0.738464 0.757179 0.770656 0.794507 0.805289 0.824688 0.835530 0.862794 0.872839 0.888430 0.902506 0.914746 0.920712 0.938475 0.947277 0.961440 0.970670 0.988533 0.997058 1.012981 1.021250 1.036339 1.058034 1.069975 1.093733 1.104642 1.124859 1.129400 1.143614 1.156827 1.176260 1.196144 1.221911 1.228320 1.241568 1.265496 1.294075 1.311288 1.339527 1.393309 1.432794 1.449014 1.499661 1.516241 1.592596 1.713466 22.261667 22.363173 22.474431 22.508167 22.562903 22.564761 22.572268 22.589119 22.604164 22.636866 22.655315 22.686551 22.688095 22.699426 22.720764 22.763544 22.767674 22.788306 22.809972 41.443292 41.541896 29.115944 29.116825 15.955867 15.952903 15.954394 15.953761 15.953129 15.953510 15.956573 15.954542 15.954859 15.955799 15.953254 15.955386 15.953919 15.955733 15.956059 15.954286 15.956284 15.954372 15.956454 2.501215 2.854812 1.484346 1.459193 1.513049 1.537946 1.548030 1.652522 1.620890 1.632399 1.565723 1.698596 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13239 0.85934 0.95495 0.90066 1.18980 1.01734 1.23095 0.41899 0.23562 0.47248 1.13254 0.85915 0.97382 0.87350 1.08170 1.25537 1.03634 0.30015 0.39285 0.33629 1.17425 0.81395 0.71546 0.68721 0.84754 0.93379 0.86534 0.05237 0.23052 0.06441 1.17445 0.81374 0.75583 0.44334 0.88566 0.91089 0.76199 -0.16166 -0.18193 0.14649 1.17428 0.81378 0.74396 0.50223 0.91836 0.86549 0.83730 -0.02810 -0.03008 0.22402 1.17443 0.81392 0.75461 0.41812 0.84789 0.81965 0.90252 -0.03918 0.02315 -0.16953 1.17435 0.81375 0.75156 0.48579 0.89809 0.91145 0.78906 -0.04373 -0.20389 0.18419 1.17424 0.81428 0.72318 0.71470 0.92733 0.92255 0.85672 0.24664 0.22342 0.14487 1.17435 0.81394 0.75015 0.55953 0.93068 0.91482 0.77913 0.15549 0.08609 0.24718 1.17434 0.81379 0.75440 0.46141 0.91324 0.90895 0.78878 -0.05540 -0.34799 0.17310 1.17438 0.81393 0.75273 0.57951 0.91165 0.93976 0.76066 0.14387 0.18248 0.23227 1.17439 0.81401 0.75227 0.56754 0.87544 0.83412 0.90354 0.17270 0.23245 0.06984 1.17437 0.81403 0.74916 0.56378 0.86421 0.82464 0.92855 0.10999 0.19022 0.19730 1.17436 0.81397 0.75289 0.55604 0.89554 0.95175 0.77055 0.03287 0.18711 0.21154 1.17438 0.81399 0.75278 0.55441 0.90111 0.93627 0.77714 0.09531 0.19201 0.23504 1.17465 0.81369 0.79954 0.33897 0.77533 0.90836 0.74643 0.12618 0.15172 0.14998 1.17441 0.81411 0.75458 0.53541 0.91980 0.91284 0.77183 0.12353 0.01275 0.23585 1.17441 0.81414 0.75399 0.53863 0.92207 0.91240 0.77270 0.12682 0.01119 0.22225 1.17442 0.81413 0.75521 0.52688 0.85760 0.81855 0.92676 0.05964 0.13832 0.15737 1.17441 0.81412 0.75385 0.53014 0.86873 0.82820 0.90702 0.16289 0.21237 -0.00778 1.17442 0.81417 0.75465 0.53692 0.87078 0.82300 0.90910 0.15658 0.15335 0.05068 0.51407 0.22604 0.51007 0.25867 0.51295 0.27215 0.51062 0.25467 0.51562 0.23463 0.51545 0.24461 0.51233 0.21670 0.51821 0.24505 0.51491 0.22957 0.51610 0.24034 0.51595 0.25584 0.51586 0.25326 0.51618 0.25963 0.51663 0.26188 0.51620 0.25787 0.47250 0.14828 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C 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 -0.412512 -0.241718 -0.384835 0.451208 -0.021235 0.454408 0.239380 -0.747924 -0.411350 0.415372 -0.491258 -0.396307 -0.416255 -0.346627 -0.432427 0.015146 -0.255116 -0.248609 -0.228878 -0.243974 -0.243646 0.259896 0.231254 0.214894 0.234713 0.249746 0.239941 0.270962 0.236745 0.255519 0.243557 0.228216 0.230880 0.224189 0.221494 0.225927 0.379222 0.00000 -4.94389903e-01 -3.16731532e-01 3.27931588e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2566 -0.8051 0.8335 1.7094 -112.8641 -109.7983 -121.5447 -5.7753 5.2655 -0.6673 1.8716 4.9374 -6.8090 -5.7753 5.2655 -0.6673 -56.2073 16.9943 -20.7848 -45.3485 -35.7076 -39.4085 23.5138 -0.1582 11.0309 3.4330 -5906.8372 -1373.2243 -943.4852 -42.2587 57.0258 3.6709 6.8198 -68.7467 -25.3094 -1217.8744 -1168.7560 -453.7319 -15.2154 20.9761 12.9137 0 -882.9279688 8.221E-9 3.348E-5 1.3914745,3.67082,-5.0622945,-4.29379,3.9148066,-0.4961103 C01 [X(C19H16O2)] -0.4943899 -0.3167315 0.3279316 @ -0.000083134 -0.000046899 0.000068159 0.000037494 0.000013394 0.000000668 0.000006468 0.000025290 0.000079498 -0.000008425 0.000034137 -0.000018521 -0.000105637 -0.000132083 -0.000015033 -0.000005076 0.000019529 -0.000041867 0.000033944 -0.000034148 0.000003895 0.000010237 -0.000018888 -0.000034651 0.000049103 0.000003611 -0.000025286 0.000023396 0.000104443 0.000009608 0.000002877 -0.000065287 0.000017822 0.000020292 -0.000015149 -0.000001732 -0.000033001 0.000014877 -0.000007184 0.000014828 0.000017582 0.000028704 -0.000018625 -0.000010001 -0.000010457 -0.000054909 0.000106733 -0.000095387 0.000035880 0.000001173 0.000016335 -0.000013371 -0.000025838 -0.000007620 -0.000006617 -0.000001289 0.000028931 0.000009748 0.000001831 0.000001410 0.000003127 0.000004167 -0.000014751 0.000023536 -0.000059141 0.000007060 0.000028577 -0.000000752 -0.000013245 0.000003721 -0.000015095 0.000013193 -0.000031074 0.000004101 0.000003932 0.000000229 0.000007748 0.000021638 -0.000015585 -0.000002837 -0.000011038 -0.000005547 0.000007598 0.000009498 0.000022761 -0.000009571 0.000010272 0.000035868 0.000046669 0.000018901 0.000027911 -0.000008857 0.000006177 -0.000014676 0.000002700 -0.000002620 -0.000011341 0.000020574 -0.000008036 0.000000373 0.000013478 -0.000013272 -0.000002104 -0.000006705 0.000007950 0.000002678 0.000007353 -0.000018799 0.000016077 -0.000004447 -0.000014153 260.20209999999986 AuxInfo=1/0/N:8,21,19,20,18,17,12,13,15,14,11,9,3,6,10,4,7,5,16,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:37OO1CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s4;s7;s9s10;s6;s6;s7;s10;s1s2s5;s14;s15s17;s12;s13;s19s20;s3;s8;s8;s8;s9;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000299249 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:8,21,19,20,18,17,12,13,15,14,11,9,3,6,10,4,7,5,16,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:37OO1CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s4;s7;s9s10;s6;s6;s7;s10;s1s2s5;s14;s15s17;s12;s13;s19s20;s3;s8;s8;s8;s9;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5042.inp" -scrdir="/scratch/" chk=000299249-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 000299249 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 16 16 12 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 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 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 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| 0.000129 0.000039 0.022278 0.007173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.719361e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1541.4146945534 242 568 242 73 73 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:8,21,19,20,18,17,12,13,15,14,11,9,3,6,10,4,7,5,16,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:37OO1CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s4;s7;s9s10;s6;s6;s7;s10;s1s2s5;s14;s15s17;s12;s13;s19s20;s3;s8;s8;s8;s9;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308426 0.000000 4.091822 3.080570 0.000000 3.576031 3.069644 1.540523 0.000000 2.428769 2.458805 2.609228 1.413664 0.000000 5.349929 3.818001 1.539658 2.528928 3.673499 0.000000 3.005804 3.610078 3.937887 2.495866 1.454301 4.881007 0.000000 4.760073 4.287837 1.550736 2.528710 3.587325 2.595441 4.774340 0.000000 4.778070 4.443329 2.539395 1.434316 2.450535 3.062947 2.851555 3.104253 0.000000 4.395760 4.844763 4.412794 2.876381 2.496866 5.158757 1.449431 5.085767 2.453469 0.000000 5.102902 5.155093 3.838002 2.465384 2.843644 4.377448 2.484735 4.365630 1.388918 1.431882 0.000000 5.495907 3.545503 2.544096 3.174622 3.948298 1.421302 5.081091 3.886035 3.817398 5.491484 4.928531 0.000000 6.643697 5.221985 2.599686 3.561507 4.872255 1.416977 5.970670 2.980125 3.636510 5.989173 4.942403 2.439763 0.000000 2.951616 4.032311 5.156826 3.829366 2.548448 6.127108 1.436286 6.004352 4.286270 2.469482 3.779142 6.154347 7.304611 0.000000 5.367601 6.052100 5.845310 4.309246 3.811455 6.542718 2.495486 6.464659 3.762949 1.432960 2.492069 6.799626 7.316984 2.832183 0.000000 1.405945 1.257057 2.998992 2.504287 1.496062 4.079428 2.557864 4.015451 3.816377 3.871932 4.338400 4.120603 5.426914 3.005280 5.052148 0.000000 4.255457 5.401282 6.391018 4.963234 3.818952 7.293648 2.468330 7.175213 5.115369 2.834029 4.265686 7.310540 8.388822 1.397544 2.439328 4.402303 0.000000 5.320583 6.288546 6.691985 5.167264 4.326142 7.482826 2.872941 7.381965 4.913055 2.459968 3.768660 7.603000 8.403447 2.457968 1.395057 5.270707 1.428714 0.000000 6.853676 4.806835 3.854594 4.460031 5.263734 2.462732 6.273838 5.044996 4.843422 6.534216 5.872565 1.410867 2.821246 7.327298 7.751267 5.468013 8.395292 8.594837 0.000000 7.807891 6.151721 3.894055 4.745798 5.991067 2.461599 7.016616 4.387728 4.703990 6.960055 5.885988 2.819380 1.415049 8.320009 8.211084 6.512670 9.352255 9.312958 2.441926 0.000000 7.904351 5.986609 4.390039 5.117130 6.160090 2.851259 7.152508 5.253853 5.224134 7.205031 6.302441 2.450422 2.452012 8.334784 8.411311 6.536077 9.359372 9.403445 1.415635 1.412328 0.000000 3.525368 2.284933 1.102579 2.161941 2.689130 2.131893 4.138481 2.151849 3.445855 4.925702 4.622308 2.689952 3.341073 5.140426 6.340476 2.480486 6.476811 7.001029 4.053212 4.514614 4.804460 0.000000 5.441099 4.753210 2.196539 3.495521 4.521547 2.828974 5.794130 1.105004 4.111201 6.165605 5.420144 4.087344 2.962690 6.981108 7.556095 4.712830 8.199823 8.460617 5.105165 4.260372 5.182577 2.505716 0.000000 5.517817 5.152185 2.220149 2.800689 4.020822 2.931345 4.988975 1.104951 2.825935 4.981629 4.024177 4.317435 2.918451 6.317893 6.284850 4.762038 7.353655 7.347162 5.334548 4.283567 5.326933 3.094937 1.789788 0.000000 4.215349 4.267462 2.191315 2.774208 3.474886 3.537620 4.575907 1.104380 3.466582 5.015593 4.524850 4.702808 4.073491 5.668288 6.333902 3.784489 6.831369 7.127128 5.962582 5.482649 6.294230 2.470166 1.790415 1.779767 0.000000 5.693397 5.150792 2.689726 2.178866 3.433854 2.838752 3.946638 2.981850 1.095217 3.446137 2.156318 3.798541 2.973827 5.381229 4.646107 4.680211 6.182777 5.883725 4.635438 3.988746 4.719104 3.754811 3.845645 2.414268 3.595161 0.000000 6.176509 6.228158 4.700151 3.458964 3.940185 5.062039 3.473826 5.076942 2.161175 2.182929 1.096577 5.647928 5.381885 4.649758 2.709026 5.434650 4.891933 4.099391 6.428632 6.197408 6.680269 5.578708 6.094912 4.531758 5.297466 2.490586 0.000000 4.743204 2.647073 2.712480 3.086828 3.461858 2.174709 4.585382 4.210732 3.993219 5.232669 4.959558 1.096713 3.430668 5.477518 6.508021 3.370119 6.674891 7.135688 2.180386 3.916049 3.445739 2.524799 4.513315 4.796776 4.822784 4.261824 5.806704 0.000000 6.897377 5.773590 2.828154 3.786588 5.167451 2.183524 6.226982 2.611121 3.703193 6.147894 5.004458 3.438756 1.095577 7.605951 7.458937 5.811192 8.660932 8.604934 3.916635 2.170482 3.437257 3.674462 2.527591 2.269113 3.692960 2.890855 5.356750 4.342999 0.000000 2.303302 3.587800 5.309929 4.197388 2.793034 6.333335 2.190949 6.192781 4.944974 3.464051 4.668361 6.267126 7.611533 1.092044 3.923968 2.661191 2.154376 3.442194 7.477826 8.639129 8.585758 5.062781 7.075963 6.677348 5.788475 6.025003 5.614728 5.461529 7.958380 0.000000 6.391871 6.979617 6.423264 4.927435 4.676540 6.997580 3.479987 6.940312 4.090107 2.181445 2.705712 7.320327 7.595926 3.928544 1.096440 6.011610 3.440858 2.168638 8.163300 8.413125 8.677462 7.049555 8.028463 6.594777 6.884192 4.785923 2.458826 7.160695 7.672696 5.020385 0.000000 4.688651 5.976659 7.310579 5.940063 4.705206 8.234479 3.457141 8.107475 6.186328 3.929574 5.361201 8.171647 9.383000 2.160182 3.427981 5.041292 1.095553 2.187521 9.249141 10.338070 10.281821 7.289118 9.104162 8.350103 7.702688 7.261414 5.969626 7.451431 9.681491 2.474009 4.343129 0.000000 6.319054 7.345498 7.767504 6.236293 5.421387 8.525032 3.968113 8.425127 5.887703 3.455777 4.657004 8.625832 9.402691 3.444616 2.167552 6.339128 2.191809 1.095255 9.563348 10.271991 10.349081 8.095060 9.512118 8.337062 8.158384 6.806810 4.802583 8.166160 9.589820 4.337343 2.508686 2.516063 0.000000 7.230562 5.070734 4.718354 5.192083 5.787845 3.452246 6.712789 6.012010 5.632379 7.044830 6.533903 2.174472 3.917289 7.619872 8.180129 5.856642 8.647301 8.911281 1.096070 3.436843 2.181086 4.766020 6.084991 6.362013 6.867165 5.540747 7.102444 2.508486 5.012665 7.704568 8.626766 9.424392 9.844979 0.000000 8.784809 7.206768 4.775422 5.624639 6.932779 3.450733 7.913630 5.010743 5.417762 7.736421 6.555138 3.915667 2.178077 9.257472 8.942721 7.521271 10.246710 10.113939 3.437361 1.096311 2.177933 5.454129 4.789970 4.741600 6.113747 4.557715 6.726555 5.012312 2.492103 9.626196 9.043613 11.259256 11.042322 4.345766 0.000000 8.934462 6.952940 5.485892 6.174235 7.188722 3.947193 8.124065 6.320283 6.205305 8.122377 7.208065 3.444481 3.446001 9.277877 9.264444 7.554868 10.254855 10.258303 2.184371 2.180741 1.095935 5.876588 6.198922 6.348436 7.372749 5.662199 7.500890 4.353075 4.341049 9.537816 9.474136 11.163818 11.166057 2.516955 2.512186 0.000000 0.997286 2.350965 4.610143 4.339016 3.276809 5.786635 3.933024 5.291754 5.630576 5.349234 6.040709 5.810164 7.111972 3.747209 6.302656 1.960798 5.006581 6.171238 7.127181 8.226765 8.239742 3.845758 5.819030 6.160418 4.758601 6.496146 7.124670 4.980675 7.417562 2.913922 7.343388 5.295773 7.138283 7.421128 9.225658 9.243955 0.000000 C19H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:8,21,19,20,18,17,12,13,15,14,11,9,3,6,10,4,7,5,16,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:37OO1CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s4;s7;s9s10;s6;s6;s7;s10;s1s2s5;s14;s15s17;s12;s13;s19s20;s3;s8;s8;s8;s9;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5572393 0.1955499 0.1736379 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11163 LenP2D= 36184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.72D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.580262977592 -882.589708867444 -0.009445889852 -882.771094673532 -0.181385806088 -882.173707295228 0.597387378303 -882.879072856587 -0.705365561359 -882.924262854171 -0.045189997584 -882.927737051513 -0.003474197342 -882.927885461041 -0.000148409528 -882.927932707617 -0.000047246576 -882.927937787617 -0.000005079999 -882.927936507104 0.000001280513 -882.927938281398 -0.000001774293 -882.927938266729 0.000000014668 -882.927938333643 -0.000000066914 -882.927938337844 -0.000000004201 -882.927938338101 -0.000000000257 -882.927938338117 -0.000000000016 -882.927938338131 -0.000000000015 -882.927938338 18 8.784180717974e+02 -5.137830584752e+03 1.835069880063e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468232. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 6.72D+02 1.37D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.63D+02 2.47D+00. 111 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.79D-01 6.47D-02. 111 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 3.42D-04 1.40D-03. 80 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 8.41D-08 2.36D-05. 12 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 8.53D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.03D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 539 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.296 -7.155 196.068 15.089 -11.666 152.625 544.073 -30.237 413.627 46.482 -50.836 295.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3556.700S 2018-04-20T06:36:23.000+02:00 -18.81701 -18.77402 -10.04638 -9.93382 -9.93203 -9.93113 -9.92391 -9.91644 -9.91433 -9.91210 -9.91183 -9.91163 -9.91120 -9.91038 -9.90825 -9.90142 -9.90000 -9.89935 -9.89933 -9.89351 -9.88924 -1.02364 -0.94069 -0.80700 -0.77692 -0.75907 -0.72250 -0.71689 -0.67393 -0.66829 -0.66675 -0.64970 -0.61002 -0.58137 -0.56856 -0.55053 -0.53696 -0.53273 -0.51035 -0.48220 -0.46689 -0.45479 -0.44388 -0.43168 -0.42120 -0.41445 -0.40180 -0.39555 -0.39296 -0.38846 -0.38153 -0.37759 -0.36623 -0.36225 -0.35412 -0.35383 -0.34233 -0.33796 -0.32782 -0.32159 -0.31114 -0.30234 -0.29991 -0.29654 -0.28685 -0.28496 -0.27858 -0.26306 -0.23936 -0.22793 -0.21991 -0.21089 -0.20261 -0.09119 -0.05771 -0.04996 -0.03279 -0.02915 -0.00746 0.03367 0.04208 0.08527 0.09501 0.10044 0.10435 0.10581 0.12013 0.12088 0.12354 0.13041 0.13565 0.13860 0.14275 0.14715 0.15602 0.16362 0.16513 0.16827 0.17177 0.17875 0.18657 0.19866 0.20570 0.21065 0.22175 0.22485 0.23077 0.23640 0.24064 0.25139 0.25350 0.25711 0.26677 0.26957 0.27525 0.28599 0.29342 0.30005 0.30661 0.31088 0.32360 0.32420 0.33272 0.33538 0.34404 0.34549 0.34739 0.35521 0.35965 0.36017 0.37356 0.37419 0.37883 0.38271 0.38718 0.39329 0.40174 0.40210 0.40706 0.41270 0.41404 0.41614 0.42707 0.42993 0.43445 0.44552 0.44742 0.45163 0.46087 0.46427 0.47201 0.47873 0.48750 0.49923 0.50677 0.51579 0.52017 0.54953 0.55265 0.57360 0.57789 0.58154 0.58478 0.60336 0.62266 0.62352 0.63257 0.63707 0.64214 0.64830 0.66874 0.67949 0.69740 0.72211 0.73216 0.73845 0.75719 0.77066 0.79450 0.80529 0.82470 0.83553 0.86281 0.87284 0.88843 0.90249 0.91474 0.92071 0.93847 0.94727 0.96145 0.97066 0.98853 0.99706 1.01298 1.02124 1.03636 1.05803 1.06996 1.09373 1.10463 1.12485 1.12940 1.14361 1.15682 1.17627 1.19615 1.22193 1.22832 1.24157 1.26549 1.29407 1.31129 1.33952 1.39331 1.43279 1.44902 1.49966 1.51624 1.59260 1.71346 22.26167 22.36317 22.47443 22.50817 22.56290 22.56476 22.57227 22.58912 22.60417 22.63687 22.65531 22.68655 22.68810 22.69943 22.72077 22.76355 22.76767 22.78831 22.80997 41.44329 41.54190 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C 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 -0.412530 -0.241744 -0.384708 0.451404 -0.021236 0.454284 0.239406 -0.748019 -0.411501 0.415407 -0.491291 -0.396262 -0.416237 -0.346639 -0.432457 0.015197 -0.255156 -0.248570 -0.228898 -0.243990 -0.243603 0.259868 0.231266 0.214894 0.234717 0.249774 0.239946 0.270950 0.236747 0.255519 0.243556 0.228235 0.230862 0.224195 0.221495 0.225907 0.379212 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.033318 -0.241744 -0.124840 0.451404 -0.021236 0.454284 0.239406 -0.067142 -0.161727 0.415407 -0.251345 -0.125311 -0.179489 -0.091121 -0.188902 0.015197 -0.026921 -0.017709 -0.004703 -0.022495 -0.017696 0.00000 -4.76850335e-01 -3.23024827e-01 3.47206631e-01 2.97296317e+02 -7.15491188e+00 1.96067724e+02 1.50885836e+01 -1.16658335e+01 1.52625361e+02 -8.0259 -0.5080 -0.0006 -0.0005 0.0008 4.8398 28.9640 34.2992 41.2927 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9463 34.2881 41.2612 59.2290 75.3581 111.0648 164.3519 182.5040 195.0485 202.7781 225.1073 247.2448 267.6107 296.0572 345.1140 364.3686 392.8102 403.6975 418.9620 450.6791 474.1692 513.3141 522.5032 547.4509 558.6468 599.7663 614.3236 616.3299 630.0012 681.6919 683.8142 705.9760 712.2493 734.5070 760.5716 765.8543 785.8642 818.8297 833.5432 848.5063 859.4406 888.9130 900.4851 927.5194 958.7115 974.6134 982.3589 983.4660 987.9414 993.1759 995.2830 1001.0288 1024.9602 1035.2206 1046.0620 1053.2563 1070.2145 1107.1109 1151.3306 1172.1345 1176.6728 1183.8036 1193.0424 1199.6310 1220.0677 1239.0494 1259.6780 1278.4761 1294.8286 1327.4807 1337.3660 1341.1449 1382.2034 1391.4457 1405.2778 1414.5734 1427.2846 1437.9018 1459.8608 1473.0123 1482.6877 1486.7973 1515.2822 1569.7698 1591.1975 1602.3908 1612.6620 1619.6996 1629.8043 2983.0115 3049.1158 3081.1713 3084.1910 3118.9783 3122.7601 3124.6013 3126.0235 3137.3255 3138.1016 3146.8175 3150.5369 3159.1786 3161.3693 3183.7600 3492.1642 4.4056 5.0490 4.5646 9.6372 4.8902 4.3957 4.4029 5.0522 4.3117 3.7670 3.2445 4.9036 1.1144 4.2019 6.5412 4.7858 4.0300 2.8466 3.6809 3.7031 3.7460 3.3147 6.6773 3.3110 3.5687 4.0678 1.7702 4.6474 3.6361 4.0981 3.0774 2.6665 2.1112 4.9384 1.5068 2.5764 2.1454 2.1169 4.6655 1.8358 1.2457 1.9646 4.1709 1.4070 1.4436 4.2086 1.4755 1.4100 3.2276 1.6777 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