Gaussian 09 GINC-KIMIK2022 CBGUSER 000187861 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 379.1291699999997 0 1 AuxInfo=1/0/N:21,22,20,18,17,15,19,14,13,11,12,16,10,9,6,8,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35IC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s9s12;s10s11;s6;s1s7;s9;s10;s8;s17s18;s15;s19s21;s12;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25520.inp" -scrdir="/scratch/" chk=000187861.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 000187861 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 35 127 12 12 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 1 126.9004000 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 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 5 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 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 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 16 3 4 5 9 10 6 11 7 12 8 15 8 16 19 13 17 14 18 14 24 13 23 25 26 21 27 28 29 20 30 20 31 22 32 33 22 34 35 2.1705 1.446 1.404 1.4442 1.4289 1.4183 1.4413 1.4444 1.3902 1.4608 1.4185 1.431 1.443 1.481 1.4322 1.4568 1.3939 1.4433 1.4153 1.3598 1.0928 1.3497 1.0927 1.0904 1.0896 1.3725 1.092 1.1035 1.1036 1.4069 1.0888 1.386 1.0888 1.3729 1.0915 1.0897 1.4219 1.0887 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 4 2 2 9 2 2 6 2 2 7 4 4 8 5 5 8 6 6 7 3 3 13 3 3 14 4 4 14 5 5 13 9 9 12 10 10 11 6 6 21 1 1 1 7 7 28 9 9 20 10 10 20 8 8 22 17 17 18 15 15 22 19 19 21 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 5 9 10 10 6 11 11 7 12 12 8 15 15 8 16 16 7 19 19 13 17 17 14 18 18 14 24 24 13 23 23 12 25 25 11 26 26 21 27 27 7 28 29 28 29 29 20 30 30 20 31 31 22 32 32 18 33 33 22 34 34 21 35 35 119.7802 119.7189 120.5004 120.6067 120.1332 119.2601 119.6137 118.9702 121.416 120.0376 117.657 122.305 119.7355 121.2692 118.995 120.1695 120.7248 119.1039 119.8996 118.503 121.5966 118.2913 119.8898 121.8185 118.7323 119.6094 121.6583 121.6143 117.825 120.5607 122.301 117.3627 120.3303 121.4125 117.2707 121.3161 120.7688 118.0665 121.1646 121.1895 118.5154 120.2949 110.6092 105.7189 105.5807 113.4877 113.5712 107.2762 120.313 120.2893 119.3977 120.3247 119.3457 120.3296 121.2593 119.0404 119.6959 120.6028 119.2341 120.1631 119.9037 121.014 119.0819 120.145 120.8559 118.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 4 4 5 5 3 3 5 5 3 3 4 4 2 2 10 10 2 2 9 9 2 2 11 11 2 2 6 6 2 2 12 12 2 2 7 7 4 4 15 15 4 4 8 8 5 5 16 16 5 5 5 8 8 8 6 6 7 7 3 3 17 17 3 3 13 13 3 3 18 18 3 3 14 14 4 4 24 24 5 5 23 23 6 6 27 27 9 9 30 30 10 10 31 31 8 8 32 32 15 15 34 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 15 15 15 15 8 8 8 8 16 16 16 16 16 16 19 19 19 19 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 14 14 14 14 13 13 13 13 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 9 10 9 10 6 11 6 11 7 12 7 12 13 17 13 17 14 18 14 18 8 15 8 15 14 24 14 24 8 16 8 16 13 23 13 23 7 19 7 19 21 27 21 27 6 19 6 19 1 28 29 1 28 29 22 32 22 32 12 25 12 25 20 30 20 30 11 26 11 26 20 31 20 31 10 26 10 26 9 25 9 25 22 34 22 34 18 33 18 33 17 33 17 33 21 35 21 35 19 35 19 35 179.5842 -0.3834 -0.6732 179.3591 -179.4862 0.3721 0.7733 -179.3684 -178.9457 1.255 0.795 -179.0043 -0.3059 179.8975 179.6621 -0.1345 0.1545 -179.8735 -179.8136 0.1584 -0.814 178.9769 179.3313 -0.8779 -0.1404 179.8922 179.7153 -0.2521 -2.2949 177.2203 177.4948 -2.99 -0.903 178.2056 179.3025 -1.5889 -0.6706 179.0137 179.5338 -0.7819 -179.3331 0.4799 0.4592 -179.7277 2.2448 -177.4295 -177.2782 3.0474 91.5259 -149.8535 -26.9737 -88.9538 29.6668 152.5466 0.553 -178.6775 -179.7682 1.0013 0.6925 -178.9891 -179.515 0.8034 0.0247 179.9609 -179.7645 0.1716 0.0803 -179.9905 -179.891 0.0382 -0.0736 179.9678 179.8975 -0.0611 -0.0898 179.9833 179.8768 -0.0502 -0.0777 179.5911 -179.1604 0.5083 0.1229 179.8994 -179.6868 0.0897 0.0625 -179.9934 -179.8742 0.0699 -0.0378 -179.9814 179.9204 -0.0232 0.0252 -179.7042 179.2508 -0.4787 -0.3692 179.3653 179.8501 -0.4154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 12403 NPrTT= 63676 LenC2= 11280 LenP2D= 37302. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 5.35D-05 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01053 0.01412 0.01500 0.01531 0.01626 0.01639 0.01664 0.01692 0.01700 0.01715 0.01725 0.01752 0.01831 0.01860 0.01949 0.01962 0.01971 0.01980 0.02008 0.02018 0.02052 0.02065 0.02088 0.02114 0.02116 0.02167 0.02170 0.02217 0.02261 0.02274 0.03918 0.07109 0.09967 0.13815 0.15670 0.15994 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16010 0.16175 0.16308 0.21174 0.22000 0.22131 0.22424 0.22648 0.22877 0.23531 0.24513 0.24683 0.24798 0.24899 0.24966 0.24974 0.25950 0.30182 0.32696 0.32815 0.33097 0.33518 0.34454 0.34526 0.34576 0.34720 0.34779 0.34850 0.34865 0.34885 0.34931 0.34955 0.34965 0.35346 0.35837 0.36785 0.37688 0.38104 0.38656 0.38713 0.39083 0.39764 0.40383 0.41733 0.42142 0.42427 0.42595 0.43858 0.45378 0.46033 0.48019 0.48473 0.50402 0.51501 0.52815 0.53856 RFO step: Lambda=-1.85132674D-06. 1 2 3 0.00133476 0.00000109 0.00000000 0.00000111 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 4.34172 2.72658 2.71241 2.75007 2.72435 2.72425 2.74613 2.72372 2.69245 2.74311 2.73860 2.70762 2.73852 2.80590 2.71439 2.73188 2.68011 2.71796 2.69367 2.61928 2.06514 2.60834 2.06598 2.07153 2.07138 2.63891 2.06596 2.07095 2.06984 2.67172 2.07139 2.65823 2.07132 2.63750 2.06627 2.06933 2.69425 2.06956 2.06956 2.09263 2.08954 2.10096 2.10548 2.10186 2.07584 2.08775 2.06592 2.12945 2.09650 2.05815 2.12850 2.08705 2.12739 2.06874 2.09182 2.09890 2.09188 2.09843 2.06640 2.11828 2.06697 2.09041 2.12576 2.06645 2.08921 2.12752 2.12706 2.08853 2.06760 2.12782 2.08431 2.07038 2.11752 2.06898 2.09665 2.11233 2.07349 2.09737 2.12408 2.09213 2.06693 1.99010 1.76538 1.76802 1.99600 1.99896 1.91909 2.10806 2.07866 2.09647 2.10635 2.07776 2.09908 2.12212 2.09144 2.06898 2.09650 2.09228 2.09441 2.09098 2.09621 2.09593 2.09368 2.09431 2.09515 3.12619 -0.01325 -0.02605 3.11769 -3.11319 0.01625 0.03913 -3.11462 -3.10453 0.04469 0.02636 -3.10760 -0.00869 -3.14075 3.13078 -0.00128 0.00137 -3.13941 -3.13811 0.00430 -0.04346 3.09682 3.11074 -0.03216 -0.00774 3.13219 3.12139 -0.02186 -0.08675 3.01816 3.04690 -0.13138 -0.02986 3.07169 3.11951 -0.06213 -0.01670 3.11168 3.12616 -0.02864 -3.12547 0.00548 0.01483 -3.13741 0.08214 -3.04584 -3.02291 0.13229 1.61839 -2.64481 -0.40718 -1.55990 0.46009 2.69772 0.02113 -3.08106 -3.13383 0.04717 0.02458 -3.10802 -3.12675 0.02383 -0.00259 3.13790 -3.13432 0.00617 0.00738 -3.13726 -3.13505 0.00349 -0.00354 3.13972 3.13890 -0.00103 -0.00421 3.14048 3.13902 0.00052 -0.00498 3.12748 -3.10684 0.02563 0.00767 3.13674 -3.12343 0.00564 0.00344 -3.13999 -3.13704 0.00271 -0.00033 -3.14009 3.13958 -0.00018 0.00124 -3.12919 3.10393 -0.02650 -0.01593 3.11449 3.13817 -0.01459 0.00016 0.00019 -0.00007 0.00001 -0.00001 -0.00012 0.00037 0.00031 -0.00010 0.00018 -0.00011 0.00033 0.00012 -0.00002 0.00011 0.00012 -0.00004 0.00007 0.00009 -0.00011 -0.00009 -0.00019 0.00000 0.00003 0.00003 -0.00006 -0.00009 -0.00001 0.00000 0.00016 0.00002 0.00002 0.00003 -0.00008 -0.00001 0.00003 0.00011 0.00003 0.00003 0.00003 -0.00006 0.00003 0.00001 -0.00002 0.00001 -0.00006 -0.00008 0.00014 0.00005 0.00000 -0.00006 -0.00004 0.00016 -0.00012 -0.00002 0.00011 -0.00009 0.00004 0.00009 -0.00013 0.00000 0.00004 -0.00004 0.00005 0.00003 -0.00009 0.00002 -0.00003 0.00002 0.00003 -0.00011 0.00008 0.00001 -0.00010 0.00009 0.00000 -0.00009 0.00009 0.00003 -0.00002 -0.00001 -0.00009 0.00001 0.00002 0.00006 0.00006 -0.00008 -0.00003 0.00007 -0.00004 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00004 0.00001 0.00008 -0.00009 -0.00001 0.00007 -0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00000 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0.00093 0.00097 -0.00046 0.00063 -0.00059 0.00093 0.00060 -0.00068 0.00031 0.00054 -0.00027 0.00036 0.00020 -0.00045 -0.00022 -0.00065 0.00002 0.00009 0.00007 -0.00033 -0.00026 -0.00006 0.00007 0.00046 0.00003 -0.00003 0.00005 -0.00033 -0.00004 0.00007 0.00037 0.00008 0.00007 0.00011 -0.00025 0.00013 0.00010 -0.00013 0.00003 -0.00023 -0.00016 0.00040 0.00028 0.00007 -0.00035 -0.00006 0.00042 -0.00036 -0.00025 0.00042 -0.00017 0.00017 0.00039 -0.00057 -0.00002 0.00017 -0.00015 0.00023 0.00012 -0.00035 0.00003 -0.00048 0.00045 0.00010 -0.00101 0.00093 0.00001 -0.00083 0.00082 -0.00008 -0.00066 0.00074 0.00006 -0.00033 0.00027 -0.00094 -0.00083 -0.00055 0.00113 0.00110 -0.00035 -0.00017 0.00058 -0.00041 -0.00012 0.00005 0.00007 -0.00008 -0.00020 0.00029 -0.00003 -0.00022 0.00025 0.00005 0.00062 -0.00068 -0.00004 0.00056 -0.00052 0.00031 0.00014 -0.00041 -0.00058 -0.00010 0.00028 0.00063 0.00101 0.00031 0.00007 -0.00041 -0.00065 0.00041 0.00028 0.00057 0.00044 -0.00042 -0.00022 -0.00058 -0.00038 -0.00127 -0.00090 -0.00166 -0.00129 -0.00045 -0.00104 -0.00006 -0.00066 0.00086 0.00099 0.00111 0.00123 0.00027 0.00071 0.00003 0.00047 0.00172 0.00106 0.00136 0.00070 -0.00080 -0.00104 -0.00043 -0.00067 -0.00153 -0.00085 -0.00167 -0.00099 0.00006 -0.00089 0.00068 0.00019 -0.00077 0.00081 -0.00043 -0.00077 -0.00110 -0.00143 -0.00006 -0.00039 0.00007 -0.00026 -0.00017 -0.00013 -0.00030 -0.00026 0.00026 0.00067 0.00006 0.00047 0.00005 0.00005 0.00025 0.00026 0.00017 -0.00024 0.00076 0.00035 -0.00028 0.00005 -0.00068 -0.00035 -0.00013 -0.00039 0.00011 -0.00016 -0.00017 0.00002 -0.00021 -0.00002 0.00023 0.00004 0.00023 0.00004 -0.00012 -0.00018 0.00020 0.00014 0.00041 0.00047 0.00067 0.00073 4.34451 2.72726 2.71197 2.74998 2.72422 2.72370 2.74705 2.72469 2.69199 2.74374 2.73801 2.70855 2.73912 2.80521 2.71470 2.73242 2.67984 2.71833 2.69386 2.61883 2.06492 2.60769 2.06600 2.07162 2.07146 2.63859 2.06571 2.07089 2.06991 2.67218 2.07142 2.65820 2.07137 2.63718 2.06623 2.06939 2.69462 2.06963 2.06962 2.09274 2.08929 2.10110 2.10558 2.10174 2.07587 2.08752 2.06575 2.12985 2.09678 2.05822 2.12816 2.08700 2.12781 2.06838 2.09158 2.09932 2.09171 2.09860 2.06679 2.11771 2.06695 2.09058 2.12562 2.06668 2.08933 2.12717 2.12709 2.08805 2.06804 2.12792 2.08330 2.07131 2.11752 2.06815 2.09748 2.11225 2.07283 2.09811 2.12413 2.09180 2.06720 1.98916 1.76456 1.76747 1.99713 2.00006 1.91873 2.10789 2.07924 2.09605 2.10622 2.07781 2.09915 2.12204 2.09123 2.06927 2.09647 2.09206 2.09466 2.09103 2.09684 2.09525 2.09364 2.09487 2.09463 3.12650 -0.01311 -0.02646 3.11711 -3.11328 0.01654 0.03975 -3.11361 -3.10423 0.04476 0.02595 -3.10825 -0.00829 -3.14048 3.13135 -0.00084 0.00095 -3.13963 -3.13869 0.00391 -0.04473 3.09592 3.10908 -0.03345 -0.00819 3.13115 3.12133 -0.02252 -0.08589 3.01914 3.04801 -0.13015 -0.02959 3.07240 3.11954 -0.06166 -0.01498 3.11274 3.12753 -0.02795 -3.12627 0.00444 0.01439 -3.13808 0.08061 -3.04669 -3.02458 0.13131 1.61845 -2.64570 -0.40650 -1.55971 0.45932 2.69853 0.02070 -3.08182 -3.13493 0.04573 0.02452 -3.10842 -3.12667 0.02357 -0.00276 3.13777 -3.13462 0.00590 0.00765 -3.13659 -3.13499 0.00396 -0.00349 3.13977 3.13915 -0.00077 -0.00404 3.14023 3.13978 0.00087 -0.00526 3.12753 -3.10752 0.02528 0.00754 3.13635 -3.12332 0.00549 0.00326 -3.13997 -3.13725 0.00269 -0.00010 -3.14005 3.13981 -0.00014 0.00113 -3.12936 3.10413 -0.02636 -0.01553 3.11496 3.13884 -0.01385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000373 0.000067 0.007221 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.226290e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 16 3 4 5 9 10 6 11 7 12 8 15 8 16 19 13 17 14 18 14 24 13 23 25 26 21 27 28 29 20 30 20 31 22 32 33 22 34 35 2.2975 1.4428 1.4353 1.4553 1.4417 1.4416 1.4532 1.4413 1.4248 1.4516 1.4492 1.4328 1.4492 1.4848 1.4364 1.4456 1.4183 1.4383 1.4254 1.3861 1.0928 1.3803 1.0933 1.0962 1.0961 1.3965 1.0933 1.0959 1.0953 1.4138 1.0961 1.4067 1.0961 1.3957 1.0934 1.095 1.4257 1.0952 1.0952 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 4 2 2 9 2 2 6 2 2 7 4 4 8 5 5 8 6 6 7 3 3 13 3 3 14 4 4 14 5 5 13 9 9 12 10 10 11 6 6 21 1 1 1 7 7 28 9 9 20 10 10 20 8 8 22 17 17 18 15 15 22 19 19 21 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 5 9 10 10 6 11 11 7 12 12 8 15 15 8 16 16 7 19 19 13 17 17 14 18 18 14 24 24 13 23 23 12 25 25 11 26 26 21 27 27 7 28 29 28 29 29 20 30 30 20 31 31 22 32 32 18 33 33 22 34 34 21 35 35 119.8991 119.7216 120.3764 120.6353 120.428 118.9366 119.6193 118.3684 122.0085 120.1208 117.9234 121.9543 119.5793 121.8904 118.5303 119.8526 120.2583 119.8558 120.2312 118.3961 121.3682 118.4286 119.7718 121.7972 118.399 119.703 121.898 121.8715 119.6638 118.4646 121.9151 119.4222 118.624 121.3248 118.5438 120.1294 121.0273 118.8021 120.1703 121.7006 119.8702 118.4265 114.0244 101.1491 101.3002 114.3623 114.5321 109.9555 120.783 119.0984 120.1186 120.6847 119.0468 120.2685 121.5882 119.8305 118.5438 120.1203 119.8787 120.0009 119.8041 120.1042 120.0878 119.959 119.9948 120.043 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4 4 5 5 3 3 5 5 3 3 4 4 2 2 10 10 2 2 9 9 2 2 11 11 2 2 6 6 2 2 12 12 2 2 7 7 4 4 15 15 4 4 8 8 5 5 16 16 5 5 5 8 8 8 6 6 7 7 3 3 17 17 3 3 13 13 3 3 18 18 3 3 14 14 4 4 24 24 5 5 23 23 6 6 27 27 9 9 30 30 10 10 31 31 8 8 32 32 15 15 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 15 15 15 15 8 8 8 8 16 16 16 16 16 16 19 19 19 19 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 14 14 14 14 13 13 13 13 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 9 10 9 10 6 11 6 11 7 12 7 12 13 17 13 17 14 18 14 18 8 15 8 15 14 24 14 24 8 16 8 16 13 23 13 23 7 19 7 19 21 27 21 27 6 19 6 19 1 28 29 1 28 29 22 32 22 32 12 25 12 25 20 30 20 30 11 26 11 26 20 31 20 31 10 26 10 26 9 25 9 25 22 34 22 34 18 33 18 33 17 33 17 33 21 35 21 35 19 35 19 179.1174 -0.7594 -1.4927 178.6304 -178.3724 0.9312 2.2418 -178.4546 -177.8767 2.5606 1.5102 -178.0525 -0.498 -179.9519 179.3807 -0.0732 0.0783 -179.8749 -179.8006 0.2462 -2.4902 177.4346 178.2325 -1.8428 -0.4436 179.4615 178.8425 -1.2524 -4.9702 172.9276 174.5744 -7.5278 -1.7109 175.9947 178.7348 -3.5595 -0.9568 178.2862 179.116 -1.641 -179.076 0.3142 0.8494 -179.7603 4.7063 -174.5138 -173.2 7.5799 92.7268 -151.5364 -23.3298 -89.3755 26.3613 154.5679 1.2109 -176.5316 -179.5551 2.7024 1.4084 -178.0767 -179.1493 1.3656 -0.1485 179.7884 -179.5834 0.3534 0.423 -179.7519 -179.6249 0.2002 -0.2028 179.8924 179.8457 -0.059 -0.2412 179.936 179.8526 0.0298 -0.2853 179.1917 -178.0087 1.4683 0.4393 179.7221 -178.9594 0.3234 0.1968 -179.9084 -179.7394 0.1554 -0.0191 -179.9137 179.8846 -0.0101 0.0713 -179.2891 177.842 -1.5185 -0.913 178.4472 179.8041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 379.1291699999997 AuxInfo=1/0/N:21,22,20,18,17,15,19,14,13,11,12,16,10,9,6,8,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35IC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s9s12;s10s11;s6;s1s7;s9;s10;s8;s17s18;s15;s19s21;s12;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.023685 0.000000 6.076802 1.445990 0.000000 5.524477 1.403976 2.465495 0.000000 3.797170 1.444246 2.499466 2.472908 0.000000 4.995938 2.459381 3.784742 1.441345 2.849297 0.000000 3.027807 2.455280 3.769565 2.852751 1.390158 2.476925 0.000000 3.782580 2.838757 4.284724 2.473403 2.455853 1.418483 1.443037 0.000000 6.152659 2.497282 1.428858 3.773044 2.889602 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.03730 0.95628 1.04269 0.99688 0.79238 0.81136 0.75381 0.43971 0.04566 0.03972 0.02289 1.17426 0.81361 0.74716 0.47344 0.92435 0.92621 0.78455 -0.07729 0.02300 0.21435 1.17427 0.81361 0.74713 0.49599 0.92180 0.92778 0.78461 -0.01598 -0.01291 0.21421 1.17428 0.81369 0.75103 0.46173 0.92679 0.92674 0.77580 -0.10638 -0.19765 0.20848 1.17429 0.81370 0.75025 0.47096 0.93328 0.91543 0.77820 -0.11748 -0.34329 0.18738 1.17429 0.81368 0.75047 0.45455 0.92345 0.92553 0.78017 -0.06089 -0.12778 0.21133 1.17429 0.81371 0.74766 0.38550 0.92717 0.88988 0.79831 0.08997 -0.08529 0.22568 1.17430 0.81370 0.75104 0.47475 0.92655 0.92029 0.78071 -0.11013 -0.30427 0.18676 1.17431 0.81377 0.75603 0.41641 0.93621 0.91733 0.77447 -0.17209 -0.32299 0.19987 1.17431 0.81377 0.75600 0.42081 0.93262 0.92259 0.77366 -0.13521 -0.35803 0.19764 1.17432 0.81392 0.74810 0.55051 0.94647 0.92585 0.76584 0.13540 0.12403 0.24035 1.17432 0.81390 0.74875 0.56093 0.94309 0.92648 0.76679 0.15229 0.12547 0.24815 1.17435 0.81390 0.75131 0.56174 0.95022 0.92174 0.75606 0.22109 0.12621 0.24179 1.17434 0.81391 0.74969 0.56843 0.94288 0.92837 0.75950 0.21543 0.13748 0.24345 1.17433 0.81395 0.75144 0.53392 0.93870 0.93193 0.76478 0.04809 0.15861 0.24194 1.17431 0.81412 0.70658 0.95272 0.95227 0.89642 0.79494 0.37464 0.19438 0.21412 1.17433 0.81396 0.75124 0.55889 0.93112 0.94000 0.76209 0.09166 0.21045 0.24791 1.17434 0.81396 0.75219 0.54852 0.92383 0.94648 0.76257 0.09221 0.21077 0.24731 1.17432 0.81393 0.75175 0.54479 0.91973 0.95152 0.76532 0.04764 0.18609 0.25121 1.17437 0.81409 0.75305 0.52764 0.94841 0.92201 0.75739 0.15604 -0.04403 0.23842 1.17437 0.81406 0.75279 0.53751 0.93756 0.93013 0.75811 0.03748 0.10077 0.23888 1.17437 0.81406 0.75402 0.53791 0.94914 0.91991 0.75552 0.15848 -0.01305 0.23562 0.51866 0.24024 0.52034 0.25582 0.51816 0.23962 0.51860 0.23725 0.52136 0.25152 0.50968 0.18073 0.51020 0.17947 0.51924 0.23089 0.51934 0.23155 0.51947 0.23230 0.51892 0.24851 0.51898 0.24458 0.51891 0.24457 1.1656 1.6751 -1.3744 2.4604 -123.4786 -130.5219 -148.3302 -5.9186 4.2025 7.0148 10.6316 3.5883 -14.2200 -5.9186 4.2025 7.0148 152.9308 216.8339 -51.5404 70.8421 79.6175 -26.8667 37.1810 46.2695 -29.4396 -8.8502 -5838.4225 -3775.1406 -430.4597 -567.4788 206.3087 -583.7670 258.6347 135.7855 163.2575 -1637.9566 -1256.5142 -719.7802 112.9095 70.7850 -117.2335 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 0 379.1291699999997 AuxInfo=1/0/N:21,22,20,18,17,15,19,14,13,11,12,16,10,9,6,8,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35IC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s9s12;s10s11;s6;s1s7;s9;s10;s8;s17s18;s15;s19s21;s12;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.278718 0.000000 6.326915 1.442843 0.000000 5.810539 1.435343 2.491318 0.000000 4.001498 1.455272 2.506322 2.508100 0.000000 5.254503 2.496745 3.817369 1.453187 2.889890 0.000000 3.203298 2.495763 3.808139 2.896276 1.424782 2.512977 0.000000 3.974376 2.878493 4.321283 2.508199 2.487089 1.449202 1.449163 0.000000 6.362896 2.506013 1.441662 3.813505 2.899255 5.002454 4.323828 5.199660 0.000000 7.629057 2.503381 1.441613 2.888485 3.829025 4.341484 4.998408 5.208263 2.483504 0.000000 7.202792 2.470541 2.839523 1.441328 3.811200 2.531711 4.336355 3.842031 4.280996 2.458654 0.000000 4.081171 2.490668 2.851097 3.812819 1.451592 4.339628 2.515210 3.830454 2.463696 4.292470 4.960258 0.000000 5.321030 2.865290 2.480452 4.300489 2.476027 5.176645 3.779200 4.962215 1.445646 3.796026 5.142483 1.380271 0.000000 7.980143 2.856487 2.473704 2.471500 4.311552 3.803717 5.178295 4.979610 3.788878 1.438284 1.386064 5.150462 4.954070 0.000000 6.250032 3.820147 5.012942 2.522830 4.321831 1.432810 3.808155 2.477223 6.301271 5.244589 2.974367 5.771372 6.584057 4.359988 0.000000 2.297539 3.855203 5.025377 4.376608 2.523235 3.865605 1.484816 2.539115 5.230715 6.323192 5.814805 2.946287 4.323780 6.622921 5.013228 0.000000 7.660302 3.796608 2.473935 4.965175 4.317430 6.265392 5.741886 6.582943 1.418253 2.843568 5.122016 3.762526 2.502398 4.281656 7.486285 6.616003 0.000000 8.730677 3.801078 2.479218 4.313833 4.985349 5.766749 6.263792 6.596322 2.845556 1.425427 3.767549 5.134411 4.291034 2.503429 6.642854 7.501979 2.444098 0.000000 3.998462 4.313605 5.756210 3.808748 3.807056 2.478569 2.516021 1.436393 6.607180 6.605293 5.010116 5.025127 6.257714 6.254116 2.816878 2.941363 8.001280 8.006572 0.000000 8.744464 4.300757 2.857916 5.166747 5.180370 6.585181 6.572360 7.179176 2.462261 2.461108 4.919740 4.925948 3.794774 3.786536 7.632786 7.626323 1.413813 1.406676 8.613899 0.000000 6.254626 4.967115 6.263778 3.804704 5.168679 2.470999 4.309253 2.860114 7.471977 6.609045 4.370818 6.593724 7.574171 5.756381 1.396452 5.209554 8.725071 8.017406 2.442982 8.963301 0.000000 5.234169 5.166058 6.577708 4.311082 4.958033 2.858080 3.797856 2.472141 7.602920 7.198660 5.226843 6.275255 7.431141 6.579999 2.441714 4.334901 8.951804 8.623577 1.395707 9.401052 1.425735 0.000000 3.455436 3.483215 3.943589 4.703014 2.204890 4.989171 2.755492 4.191722 3.444832 5.384768 5.943778 1.093270 2.132182 6.220469 6.395634 2.597626 4.632802 6.194657 5.167002 5.887201 7.042677 6.510557 0.000000 7.807626 3.463117 3.932241 2.197903 4.699390 2.767009 4.989062 4.205715 5.373594 3.438541 1.092825 5.943773 6.212492 2.135257 2.640358 6.448358 6.182777 4.636734 5.146563 5.880675 3.973888 5.065733 6.881600 0.000000 5.728908 3.961206 3.468154 5.396226 3.468725 6.246858 4.664143 5.937868 2.192262 4.671099 6.208150 2.150764 1.096204 5.924828 7.661915 4.958535 2.727661 4.919569 7.171027 4.136066 8.616791 8.398480 2.454406 7.285891 0.000000 9.043056 3.952608 3.464118 3.463424 5.407625 4.686467 6.248750 5.955394 4.667455 2.188442 2.156338 6.217531 5.927995 1.096129 5.004052 7.702100 4.915894 2.731029 7.163742 4.131809 6.381348 7.348964 7.295111 2.457840 6.847134 0.000000 7.237689 4.184911 5.154481 2.759853 4.977822 2.192817 4.699379 3.472745 6.541032 5.079005 2.637261 6.401494 7.041597 3.960929 1.093261 5.995121 7.591231 6.402356 3.909861 7.533470 2.144481 3.424441 7.138638 1.940362 8.135604 4.396089 0.000000 2.730092 4.623687 5.879842 4.902380 3.423371 4.127616 2.179023 2.719256 6.194448 7.103172 6.316493 3.978453 5.342225 7.254654 5.055918 1.095900 7.585045 8.337944 2.623488 8.545585 4.991479 3.932772 3.624699 6.815490 5.978845 8.303549 6.098150 0.000000 2.732145 4.123727 5.071195 4.911002 2.705161 4.649789 2.180574 3.451882 5.000442 6.447107 6.311207 2.609931 3.905460 6.947244 5.889511 1.095312 6.308664 7.494759 3.986765 7.436721 6.192723 5.370098 2.000092 7.052207 4.362814 8.036470 6.815478 1.794448 0.000000 7.946868 4.676299 3.463260 5.937401 4.948170 7.171551 6.352596 7.341028 2.173703 3.939696 6.191399 4.101402 2.726546 5.377754 8.447156 7.038387 1.096134 3.437178 8.728377 2.180748 9.640562 9.764860 4.781955 7.260863 2.491981 5.996306 8.614376 8.035583 6.590122 0.000000 9.710002 4.679469 3.467737 4.946691 5.957548 6.380546 7.172257 7.358203 3.941648 2.179550 4.110619 6.204081 5.387092 2.730292 7.078649 8.468400 3.439292 1.096096 8.732662 2.175894 8.473562 9.220296 7.272978 4.790210 6.000025 2.498591 6.676459 9.263303 8.513394 4.345162 0.000000 3.358198 4.961710 6.383665 4.696949 4.162567 3.473495 2.750326 2.195752 7.053780 7.375523 5.983837 5.161306 6.488393 7.167211 3.909453 2.584284 8.469942 8.742209 1.093422 9.220045 3.425988 2.145228 5.069162 6.197943 7.294199 8.122210 5.002117 2.015014 3.620682 9.095402 9.538146 0.000000 9.733090 5.395794 3.952952 6.235567 6.247596 7.663763 7.649232 8.274202 3.451092 3.452267 5.893459 5.895795 4.676882 4.672405 8.677433 8.664952 2.177264 2.172156 9.708888 1.095040 10.021738 10.488178 6.803441 6.801389 4.833199 4.833804 8.524626 9.595512 8.423095 2.509356 2.506702 10.309695 0.000000 7.237616 5.940462 7.173266 4.685276 6.238056 3.460701 5.404404 3.955273 8.438248 7.373645 5.011395 7.671029 8.616806 6.378196 2.164166 6.276005 9.645545 8.751499 3.433676 9.784013 1.095163 2.190356 8.136203 4.405980 9.670710 6.862196 2.466229 5.995258 7.266047 10.594653 9.106285 4.325356 10.818515 0.000000 5.620365 6.233417 7.654253 5.405950 5.927728 3.953078 4.676818 3.461779 8.642546 8.293117 6.297091 7.182576 8.393277 7.659057 3.432579 4.962050 10.006219 9.717853 2.162328 10.485646 2.189872 1.095161 7.309660 6.072884 9.324315 8.402401 4.323797 4.386871 5.998505 10.793943 10.310349 2.465832 11.574310 2.523101 0.000000 0.3144810 0.1417505 0.1009388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 241 241 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12403 NPrTT= 63676 LenC2= 11253 LenP2D= 37083. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 6.05D-05 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -818.169768324116 -818.264813935974 -0.095045611857 -818.392234965298 -0.127421029325 -818.377956529120 0.014278436178 -818.409318203747 -0.031361674627 -818.412869872437 -0.003551668690 -818.412945605978 -0.000075733541 -818.412974560320 -0.000028954342 -818.412977561291 -0.000003000971 -818.412977796652 -0.000000235361 -818.412977842095 -0.000000045443 -818.412977847626 -0.000000005531 -818.412977847717 -0.000000000090 -818.412977847728 -0.000000000011 -818.412977847712 0.000000000016 -818.412977848 15 8.070612647064e+02 -5.043230974646e+03 1.843293538937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=476883489. IVT= 204611 IEndB= 204611 NGot= 939524096 MDV= 470266980 LenX= 470266980 LenY= 470205530 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.58576707e-01 6.59015967e-01 -5.40742677e-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 53 6 6 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 -0.006592317 -0.012752538 0.016460548 0.014869852 -0.009348953 0.000292031 -0.011396026 -0.005601253 -0.001005819 -0.003866651 0.015719560 0.000766662 0.021438169 -0.004693724 -0.000699030 0.003438904 0.014690531 0.002680460 -0.016633677 0.003086326 -0.004000770 -0.004901984 -0.011622632 -0.002230744 -0.014367437 -0.012460743 -0.001691654 -0.001640069 0.013698754 0.001298702 -0.022622949 -0.001688407 -0.000697236 -0.029703600 -0.000169208 -0.001639434 0.026422709 0.007297937 0.001824709 0.020600714 -0.001614299 0.000407837 0.017114392 0.002279544 0.000352228 -0.000265388 -0.002768282 -0.021405360 0.011683238 -0.000951349 0.000365761 -0.002197831 0.009846939 0.000873466 0.006657407 -0.015552450 -0.002171567 0.012481660 -0.006788285 -0.000289855 -0.015338144 0.002581685 -0.000088365 -0.010905499 0.010458799 0.001054620 0.002919592 -0.001817075 0.000767426 0.003906106 0.001592093 0.000190907 0.001369078 -0.004004990 -0.000302022 0.001487175 0.004207890 0.000450022 -0.003376969 0.001329569 0.000158988 0.002859840 -0.000674044 0.003340608 -0.002426274 0.002098497 0.003380315 0.001628335 -0.004701467 -0.000347333 0.001811354 0.004518354 0.000514333 -0.002426446 0.000271840 0.000851976 0.003866614 0.000638302 0.000182811 -0.001698534 0.004259394 0.000492592 -0.004195347 -0.001366314 -0.000137815 0.029703600 0.008583288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -818.423011494243 -818.423037521600 -0.000026027357 -818.423035449773 0.000002071828 -818.423038096245 -0.000002646473 -818.423038154754 -0.000000058509 -818.423038173693 -0.000000018939 -818.423038177451 -0.000000003758 -818.423038177726 -0.000000000275 -818.423038177738 -0.000000000012 -818.423038177763 -0.000000000025 -818.423038177748 0.000000000015 -818.423038178 11 8.062071202456e+02 -5.008044044973e+03 1.826080903496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=476883489. IVT= 204611 IEndB= 204611 NGot= 939524096 MDV= 470266980 LenX= 470266980 LenY= 470205530 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= 30628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 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 V V V V V -9.947287 -9.932118 -9.931833 -9.931609 -9.929421 -9.928795 -9.928467 -9.927167 -9.926920 -9.926598 -9.918785 -9.918187 -9.917882 -9.917592 -9.917414 -9.917047 -9.915605 -9.914615 -9.914302 -9.913984 -9.911811 -0.825441 -0.798781 -0.771725 -0.762911 -0.738277 -0.713689 -0.691617 -0.687616 -0.673670 -0.666963 -0.636233 -0.596355 -0.589593 -0.578587 -0.568200 -0.555723 -0.540211 -0.511562 -0.489911 -0.472288 -0.471791 -0.459994 -0.440693 -0.433554 -0.420641 -0.408654 -0.403782 -0.395334 -0.383813 -0.380611 -0.379691 -0.367207 -0.366065 -0.357767 -0.354490 -0.352780 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0.572441 0.599123 0.607950 0.609672 0.618807 0.621081 0.626711 0.640783 0.650970 0.667170 0.674643 0.682203 0.691891 0.700276 0.709491 0.736500 0.758829 0.767900 0.780371 0.789967 0.821813 0.832843 0.857063 0.903592 0.910629 0.926416 0.940018 0.945282 0.959077 0.967769 0.980942 0.984776 0.991471 0.997599 1.009027 1.014701 1.028269 1.043968 1.070841 1.107692 1.120757 1.124544 1.143287 1.169296 1.177311 1.191003 1.193045 1.198310 1.239254 1.248073 1.263029 1.275167 1.284058 1.309448 1.361112 1.370847 1.420301 1.438374 1.456015 1.512701 12.426470 22.234747 22.439030 22.486393 22.507496 22.535612 22.569445 22.582931 22.601532 22.610378 22.634673 22.645003 22.677327 22.685995 22.715280 22.753747 22.759141 22.764845 22.776798 22.789658 22.801804 22.833783 15.957107 15.953696 15.953070 15.952888 15.951968 15.952973 15.953171 15.952480 15.951926 15.953085 15.953473 15.953490 15.954417 15.954135 15.955130 15.953469 15.953428 15.954660 15.954925 15.954462 15.953722 1.464608 1.480886 1.500823 1.515774 1.503962 1.568880 1.578265 1.620596 1.486022 1.682836 1.385153 1.125631 1.330801 1.508748 1.428609 1.437987 1.461147 1.518617 1.124409 1.446716 1.178713 1.455467 1.218089 1.266150 1.339016 1.222485 1.352408 1.350714 0.924729 1.435415 1.363920 1.330663 1.340139 1.400366 1.046912 1.248146 1.384309 0.932227 1.467145 1.348386 1.030461 1.035250 1.606746 1.544475 1.051882 1.114047 1.161894 1.133782 0.584525 0.601110 1.208131 1.227709 1.310448 1.378540 1.287486 1.420812 1.458987 1.504774 1.451466 0.351983 0.575680 1.617511 0.496120 1.350830 1.241116 1.183414 1.168553 1.131573 1.508387 1.477859 1.233933 1.183547 1.136349 1.229246 1.317276 1.194794 1.264049 1.072215 1.485836 1.865920 1.102272 1.327244 1.393063 1.233289 1.285201 1.159372 1.324368 1.213977 1.697859 1.095736 1.289386 1.420511 1.421821 1.661105 1.405111 1.393854 1.525243 1.493756 1.663308 1.400523 1.542813 1.559317 1.811413 1.484647 1.477745 1.659249 1.520347 1.903999 1.767501 1.500846 1.916910 1.646467 1.992775 1.809294 1.587542 1.841404 1.781094 1.789664 1.997163 1.771638 1.704322 1.716960 1.752271 1.935530 2.197913 1.942218 2.063985 1.926934 2.233511 1.656402 1.518093 1.815507 1.975594 1.694805 1.845752 2.163623 1.801901 2.350327 2.508595 2.162352 1.727991 2.336504 1.796667 2.195489 2.048799 1.978649 2.885785 1.737400 2.048790 2.833024 3.118776 2.769541 2.638671 3.212725 2.577368 2.124972 2.194908 2.699876 2.293478 2.344066 1.832645 1.862097 1.717116 1.687774 2.165693 1.875371 2.200622 2.476290 2.449948 2.678762 2.745174 2.912768 2.954347 2.867896 2.955695 2.833314 2.899253 2.795949 2.818466 2.888642 2.853768 2.736264 2.793560 2.917532 2.727626 2.673007 2.725333 2.643838 2.824597 2.923251 3.049061 2.655533 2.835254 3.067107 3.039627 3.080167 3.009452 3.043902 2.889170 2.901632 2.869655 2.882483 2.880274 2.879499 2.798430 57.403904 57.407435 57.407400 57.404408 57.407857 57.399584 57.394410 57.404363 57.403303 57.409980 57.411682 57.402130 57.406313 57.407933 57.399394 57.394995 57.396699 57.391721 57.384422 57.395091 57.381323 8.062071202456D+02 PT2788.600S 2017-10-26T11:38:38.000+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 I C C 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 0.061301 -0.003639 -0.050494 0.265492 0.437277 0.155203 0.033118 0.386316 0.506677 0.501843 -0.424781 -0.460164 -0.518404 -0.533483 -0.357681 -1.074489 -0.481654 -0.472190 -0.406300 -0.247403 -0.281667 -0.285985 0.241094 0.223838 0.242211 0.244155 0.227128 0.309589 0.310322 0.249876 0.249119 0.248234 0.232576 0.236438 0.236525 0.00000 -9.92880 -9.92847 -9.92717 -9.92692 -9.92660 -9.91879 -9.91819 -9.91788 -9.91759 -9.91741 -9.91705 -9.91560 -9.91461 -9.91430 -9.91398 -9.91181 -0.82544 -0.79878 -0.77172 -0.76291 -0.73828 -0.71369 -0.69162 -0.68762 -0.67367 -0.66696 -0.63623 -0.59636 -0.58959 -0.57859 -0.56820 -0.55572 -0.54021 -0.51156 -0.48991 -0.47229 -0.47179 -0.45999 -0.44069 -0.43355 -0.42064 -0.40865 -0.40378 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0.61881 0.62108 0.62671 0.64078 0.65097 0.66717 0.67464 0.68220 0.69189 0.70028 0.70949 0.73650 0.75883 0.76790 0.78037 0.78997 0.82181 0.83284 0.85706 0.90359 0.91063 0.92642 0.94002 0.94528 0.95908 0.96777 0.98094 0.98478 0.99147 0.99760 1.00903 1.01470 1.02827 1.04397 1.07084 1.10769 1.12076 1.12454 1.14329 1.16930 1.17731 1.19100 1.19305 1.19831 1.23925 1.24807 1.26303 1.27517 1.28406 1.30945 1.36111 1.37085 1.42030 1.43837 1.45601 1.51270 12.42647 22.23475 22.43903 22.48639 22.50750 22.53561 22.56944 22.58293 22.60153 22.61038 22.63467 22.64500 22.67733 22.68599 22.71528 22.75375 22.75914 22.76485 22.77680 22.78966 22.80180 22.83378 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 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0.56329 -0.16305 0.75585 0.04014 -0.40315 0.62285 1.12569 0.41281 -0.42164 0.02610 -0.46176 0.54604 -0.10365 0.23016 0.29936 -0.46003 1.64412 0.62807 -1.06857 1.10667 -1.04093 -0.56345 1.70271 -1.20007 -1.14482 0.08157 -0.48661 -0.09368 0.82092 0.87847 -0.63966 1.46248 2.23562 -0.26480 1.09130 -0.36854 -0.01770 -0.07689 -0.03850 -0.00035 0.03190 -0.07879 0.00449 -0.01912 0.02658 -0.04110 -0.00616 -0.01812 0.00379 -0.04300 0.07605 -0.03384 -0.03041 0.04654 0.00414 -0.07615 -0.02826 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03910 0.95424 1.02525 0.95653 0.83425 0.81550 0.72935 0.54877 0.04987 0.04128 0.02659 1.17430 0.81365 0.74524 0.50414 0.91925 0.91540 0.78147 -0.09272 0.03077 0.21954 1.17430 0.81364 0.74551 0.51938 0.91760 0.91921 0.78107 -0.04170 -0.02342 0.21608 1.17433 0.81372 0.75056 0.48292 0.91951 0.91957 0.76797 -0.11844 -0.19367 0.21329 1.17434 0.81373 0.75056 0.48923 0.92340 0.91311 0.76873 -0.10953 -0.30955 0.19838 1.17433 0.81372 0.74884 0.48060 0.91456 0.91579 0.77772 -0.07756 -0.14571 0.21378 1.17433 0.81376 0.74687 0.42520 0.91270 0.88481 0.79647 0.04982 -0.09200 0.20760 1.17434 0.81373 0.75029 0.49860 0.92176 0.91020 0.77415 -0.11642 -0.25921 0.19375 1.17433 0.81380 0.75520 0.43360 0.92735 0.91627 0.77136 -0.17216 -0.31715 0.20497 1.17433 0.81379 0.75541 0.43516 0.92697 0.91716 0.77081 -0.14317 -0.35022 0.20213 1.17434 0.81395 0.74773 0.56502 0.93566 0.92752 0.76177 0.14413 0.12455 0.24473 1.17434 0.81393 0.74840 0.57731 0.93192 0.93054 0.76066 0.14150 0.12766 0.25115 1.17438 0.81393 0.75102 0.57725 0.93982 0.92364 0.74908 0.22102 0.11846 0.24591 1.17437 0.81393 0.74983 0.57998 0.93377 0.92804 0.75226 0.21153 0.12963 0.24664 1.17435 0.81398 0.75077 0.55123 0.92893 0.93019 0.76159 0.05467 0.15847 0.24547 1.17441 0.81410 0.71665 0.91684 0.95043 0.87912 0.77325 0.35755 0.19356 0.24365 1.17438 0.81398 0.75160 0.57140 0.92036 0.93697 0.75421 0.09227 0.20010 0.24975 1.17437 0.81398 0.75184 0.56721 0.91661 0.94019 0.75533 0.08779 0.20622 0.24995 1.17435 0.81396 0.75122 0.56459 0.91411 0.94676 0.76011 0.04720 0.17695 0.25348 1.17440 0.81412 0.75306 0.53837 0.94373 0.91441 0.75317 0.14878 -0.03671 0.24246 1.17440 0.81409 0.75323 0.54402 0.92696 0.92711 0.75345 0.03877 0.09457 0.24284 1.17441 0.81409 0.75443 0.54645 0.94411 0.91307 0.74922 0.15364 -0.01207 0.23888 0.51702 0.23583 0.51925 0.25237 0.51533 0.24431 0.51553 0.24404 0.51994 0.25074 0.51194 0.17835 0.51277 0.17877 0.51572 0.23836 0.51582 0.23829 0.51741 0.23036 0.51584 0.25304 0.51586 0.25164 0.51584 0.25011 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 I C C 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 -0.020729 -0.011043 -0.021667 0.270258 0.387596 0.183950 0.080429 0.338810 0.492420 0.497632 -0.439402 -0.457433 -0.514494 -0.519982 -0.369652 -1.019546 -0.465010 -0.463501 -0.402728 -0.245773 -0.269441 -0.276210 0.247156 0.228370 0.240363 0.240424 0.229316 0.309714 0.308455 0.245926 0.245895 0.252226 0.231118 0.232503 0.234048 0.00000 7.31978927e-01 9.96686759e-01 -5.92713572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8605 2.5333 -1.5065 3.4855 -123.3690 -133.0155 -149.5326 -8.6311 4.5796 7.4727 11.9367 2.2902 -14.2269 -8.6311 4.5796 7.4727 169.6157 248.6511 -46.4240 85.9910 93.4759 -22.8047 41.0065 52.4863 -27.9907 -11.6794 -6015.4699 -4092.4645 -398.9354 -670.6068 192.0065 -709.9588 247.1699 134.2412 166.1199 -1742.4263 -1296.0542 -765.7562 111.4780 67.8768 -146.5594 0 -818.4230382 2.277E-9 1.358E-4 8.8746151,1.7027174,-10.5773325,-6.4169746,3.4048068,5.5558057 C01 [X(C21H13I1)] 0.7319789 0.9966868 -0.5927136 @ -0.000039483 -0.000067119 0.000148046 -0.000236524 0.000105679 0.000068407 0.000252122 0.000055139 0.000012566 0.000170421 -0.000260232 -0.000051012 -0.000225978 0.000194007 -0.000041076 -0.000086092 -0.000345281 0.000009956 0.000183235 -0.000267180 0.000079067 0.000083060 0.000327302 -0.000033027 0.000133454 0.000182669 0.000010349 -0.000134872 -0.000229913 -0.000028742 0.000312413 0.000281009 0.000027559 0.000398965 -0.000139028 0.000008623 -0.000362723 -0.000136910 -0.000019276 -0.000226484 0.000114120 0.000006812 -0.000320699 0.000234673 0.000027377 0.000033403 0.000185847 -0.000102226 -0.000176203 -0.000215189 -0.000018298 0.000056101 0.000052155 0.000006387 -0.000153713 0.000000989 0.000000636 0.000076444 0.000157352 0.000021059 0.000203875 0.000146310 -0.000011365 -0.000007136 -0.000234703 -0.000014189 -0.000076298 0.000040026 -0.000016629 0.000022249 -0.000083507 -0.000025837 0.000100457 0.000025774 0.000007242 0.000086403 -0.000007268 -0.000003082 -0.000035750 -0.000089274 -0.000008130 0.000024026 -0.000059956 -0.000017794 -0.000047744 -0.000018484 -0.000037747 0.000061403 0.000016569 0.000008913 0.000005351 0.000030959 0.000003107 0.000021350 -0.000007810 -0.000022202 0.000027703 -0.000020895 0.000002887 -0.000088104 -0.000023169 0.000008531 -0.000034632 0.000055339 -0.000006892 379.1291699999997 AuxInfo=1/0/N:21,22,20,18,17,15,19,14,13,11,12,16,10,9,6,8,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35IC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s9s12;s10s11;s6;s1s7;s9;s10;s8;s17s18;s15;s19s21;s12;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000187861 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C21H13I)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 379.1291699999997 0 1 AuxInfo=1/0/N:21,22,20,18,17,15,19,14,13,11,12,16,10,9,6,8,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35IC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s9s12;s10s11;s6;s1s7;s9;s10;s8;s17s18;s15;s19s21;s12;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31669.inp" -scrdir="/scratch/" chk=000187861-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 000187861 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 35 127 12 12 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 1 126.9004000 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 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 5 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 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| 0.000410 0.000139 0.027495 0.008003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.055829e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1557.3329514007 247 575 247 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 35 35 35 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 0 379.1291699999997 AuxInfo=1/0/N:21,22,20,18,17,15,19,14,13,11,12,16,10,9,6,8,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35IC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s9s12;s10s11;s6;s1s7;s9;s10;s8;s17s18;s15;s19s21;s12;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.278718 0.000000 6.326915 1.442844 0.000000 5.810539 1.435343 2.491318 0.000000 4.001498 1.455272 2.506322 2.508100 0.000000 5.254502 2.496744 3.817369 1.453187 2.889890 0.000000 3.203297 2.495764 3.808139 2.896276 1.424782 2.512977 0.000000 3.974376 2.878492 4.321283 2.508199 2.487089 1.449202 1.449163 0.000000 6.362896 2.506013 1.441662 3.813505 2.899256 5.002455 4.323828 5.199660 0.000000 7.629057 2.503382 1.441613 2.888484 3.829025 4.341484 4.998408 5.208262 2.483505 0.000000 7.202792 2.470542 2.839524 1.441329 3.811201 2.531710 4.336355 3.842031 4.280997 2.458654 0.000000 4.081170 2.490668 2.851097 3.812819 1.451592 4.339628 2.515210 3.830454 2.463696 4.292470 4.960259 0.000000 5.321029 2.865291 2.480452 4.300489 2.476027 5.176645 3.779200 4.962215 1.445646 3.796027 5.142483 1.380271 0.000000 7.980143 2.856487 2.473704 2.471500 4.311552 3.803717 5.178295 4.979610 3.788878 1.438284 1.386065 5.150462 4.954070 0.000000 6.250032 3.820147 5.012942 2.522830 4.321831 1.432810 3.808155 2.477223 6.301271 5.244589 2.974367 5.771373 6.584057 4.359988 0.000000 2.297539 3.855203 5.025378 4.376609 2.523236 3.865606 1.484816 2.539115 5.230716 6.323192 5.814806 2.946288 4.323780 6.622921 5.013228 0.000000 7.660302 3.796608 2.473934 4.965175 4.317430 6.265392 5.741886 6.582943 1.418253 2.843569 5.122017 3.762526 2.502398 4.281656 7.486285 6.616004 0.000000 8.730676 3.801078 2.479218 4.313832 4.985349 5.766749 6.263792 6.596321 2.845556 1.425427 3.767549 5.134411 4.291033 2.503429 6.642853 7.501979 2.444097 0.000000 3.998462 4.313605 5.756210 3.808748 3.807056 2.478570 2.516021 1.436394 6.607180 6.605293 5.010116 5.025127 6.257714 6.254117 2.816879 2.941363 8.001280 8.006572 0.000000 8.744464 4.300757 2.857915 5.166746 5.180370 6.585181 6.572360 7.179176 2.462261 2.461108 4.919740 4.925949 3.794774 3.786535 7.632786 7.626324 1.413814 1.406676 8.613899 0.000000 6.254626 4.967115 6.263779 3.804704 5.168679 2.470999 4.309253 2.860114 7.471978 6.609045 4.370818 6.593724 7.574171 5.756382 1.396453 5.209554 8.725071 8.017406 2.442982 8.963301 0.000000 5.234168 5.166057 6.577709 4.311082 4.958033 2.858080 3.797856 2.472141 7.602920 7.198660 5.226843 6.275255 7.431141 6.579999 2.441715 4.334901 8.951804 8.623577 1.395707 9.401052 1.425735 0.000000 3.455436 3.483216 3.943588 4.703014 2.204890 4.989172 2.755492 4.191722 3.444832 5.384768 5.943779 1.093269 2.132181 6.220469 6.395635 2.597627 4.632802 6.194657 5.167003 5.887201 7.042677 6.510557 0.000000 7.807626 3.463117 3.932241 2.197904 4.699390 2.767009 4.989062 4.205714 5.373595 3.438541 1.092825 5.943774 6.212492 2.135258 2.640357 6.448359 6.182778 4.636735 5.146564 5.880675 3.973888 5.065733 6.881600 0.000000 5.728908 3.961206 3.468154 5.396226 3.468725 6.246858 4.664144 5.937867 2.192262 4.671099 6.208150 2.150764 1.096204 5.924828 7.661915 4.958536 2.727661 4.919569 7.171027 4.136067 8.616791 8.398480 2.454406 7.285892 0.000000 9.043055 3.952608 3.464118 3.463423 5.407625 4.686467 6.248750 5.955394 4.667455 2.188441 2.156337 6.217531 5.927995 1.096129 5.004051 7.702099 4.915894 2.731030 7.163742 4.131809 6.381347 7.348964 7.295111 2.457840 6.847134 0.000000 7.237688 4.184910 5.154481 2.759853 4.977822 2.192817 4.699379 3.472745 6.541033 5.079005 2.637261 6.401494 7.041597 3.960930 1.093260 5.995121 7.591231 6.402356 3.909861 7.533470 2.144481 3.424440 7.138638 1.940362 8.135604 4.396089 0.000000 2.730092 4.623687 5.879842 4.902381 3.423371 4.127616 2.179023 2.719256 6.194448 7.103172 6.316493 3.978453 5.342225 7.254654 5.055918 1.095900 7.585045 8.337944 2.623488 8.545585 4.991479 3.932772 3.624699 6.815490 5.978845 8.303548 6.098150 0.000000 2.732144 4.123728 5.071195 4.911002 2.705161 4.649789 2.180574 3.451882 5.000442 6.447108 6.311208 2.609932 3.905460 6.947245 5.889512 1.095312 6.308665 7.494759 3.986765 7.436722 6.192723 5.370098 2.000092 7.052208 4.362814 8.036470 6.815478 1.794447 0.000000 7.946867 4.676299 3.463259 5.937400 4.948170 7.171551 6.352596 7.341028 2.173702 3.939696 6.191400 4.101402 2.726546 5.377754 8.447156 7.038388 1.096133 3.437177 8.728377 2.180748 9.640562 9.764859 4.781954 7.260863 2.491981 5.996306 8.614376 8.035582 6.590123 0.000000 9.710003 4.679470 3.467737 4.946691 5.957549 6.380546 7.172258 7.358203 3.941649 2.179550 4.110620 6.204081 5.387092 2.730292 7.078649 8.468401 3.439292 1.096097 8.732663 2.175894 8.473563 9.220297 7.272979 4.790211 6.000026 2.498592 6.676460 9.263303 8.513395 4.345162 0.000000 3.358198 4.961710 6.383666 4.696949 4.162567 3.473495 2.750326 2.195753 7.053780 7.375523 5.983837 5.161306 6.488393 7.167211 3.909454 2.584284 8.469942 8.742209 1.093422 9.220045 3.425987 2.145227 5.069162 6.197942 7.294199 8.122209 5.002116 2.015014 3.620682 9.095402 9.538147 0.000000 9.733090 5.395795 3.952952 6.235567 6.247596 7.663763 7.649233 8.274202 3.451092 3.452268 5.893460 5.895795 4.676882 4.672405 8.677433 8.664953 2.177264 2.172156 9.708889 1.095040 10.021738 10.488178 6.803441 6.801390 4.833198 4.833805 8.524626 9.595512 8.423096 2.509356 2.506703 10.309695 0.000000 7.237616 5.940462 7.173267 4.685277 6.238057 3.460701 5.404405 3.955274 8.438249 7.373645 5.011395 7.671030 8.616807 6.378197 2.164167 6.276005 9.645545 8.751500 3.433677 9.784013 1.095164 2.190357 8.136204 4.405980 9.670711 6.862196 2.466229 5.995259 7.266047 10.594653 9.106286 4.325356 10.818516 0.000000 5.620364 6.233417 7.654254 5.405950 5.927728 3.953078 4.676818 3.461779 8.642546 8.293117 6.297091 7.182576 8.393277 7.659058 3.432579 4.962050 10.006219 9.717853 2.162328 10.485646 2.189872 1.095161 7.309660 6.072883 9.324315 8.402401 4.323796 4.386871 5.998505 10.793943 10.310350 2.465832 11.574310 2.523101 0.000000 C21H13I 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 0 379.1291699999997 AuxInfo=1/0/N:21,22,20,18,17,15,19,14,13,11,12,16,10,9,6,8,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35IC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s9s12;s10s11;s6;s1s7;s9;s10;s8;s17s18;s15;s19s21;s12;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3144810 0.1417505 0.1009388 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= 12403 NPrTT= 63676 LenC2= 11253 LenP2D= 37083. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 6.05D-05 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -818.201730760507 -818.282346256446 -0.080615495940 -818.389350246478 -0.107003990032 -818.353396901839 0.035953344639 -818.418654589231 -0.065257687392 -818.422729674211 -0.004075084980 -818.422929599083 -0.000199924872 -818.422983621440 -0.000054022357 -818.422997496801 -0.000013875361 -818.422997784365 -0.000000287564 -818.422997889902 -0.000000105537 -818.422997896556 -0.000000006654 -818.422997896733 -0.000000000176 -818.422997896842 -0.000000000109 -818.422997896861 -0.000000000019 -818.422997897 15 8.062072250059e+02 -5.008044626279e+03 1.826081451976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=476883893. IVT= 205015 IEndB= 205015 NGot= 939524096 MDV= 470266576 LenX= 470266576 LenY= 470205126 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523495 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=476689512. 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.06D+03 4.94D+01. AX will form 108 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 5.50D+02 3.78D+00. 105 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 5.28D+00 1.57D-01. 105 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 2.91D-03 3.64D-03. 83 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 5.66D-07 4.99D-05. 17 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 9.82D-11 5.88D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.36D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 526 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 465.320 50.759 334.616 10.921 -7.358 115.934 1200.088 157.484 762.023 61.455 -25.899 212.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3891.800S 2017-10-26T11:54:59.000+02:00 -9.94728 -9.93211 -9.93182 -9.93161 -9.92942 -9.92879 -9.92847 -9.92716 -9.92691 -9.92659 -9.91878 -9.91818 -9.91788 -9.91759 -9.91741 -9.91704 -9.91560 -9.91462 -9.91431 -9.91398 -9.91181 -0.82544 -0.79878 -0.77172 -0.76291 -0.73827 -0.71369 -0.69161 -0.68761 -0.67366 -0.66696 -0.63623 -0.59634 -0.58959 -0.57858 -0.56820 -0.55572 -0.54021 -0.51156 -0.48991 -0.47228 -0.47179 -0.45999 -0.44069 -0.43355 -0.42064 -0.40865 -0.40378 -0.39533 -0.38381 -0.38061 -0.37969 -0.36720 -0.36606 -0.35776 -0.35449 -0.35278 -0.34325 -0.33290 -0.32359 -0.31217 -0.30941 -0.30792 -0.29717 -0.28733 -0.26211 -0.25945 -0.23941 -0.23603 -0.21832 -0.21744 -0.21494 -0.18353 -0.11412 -0.07213 -0.07051 -0.05152 -0.04469 -0.01987 -0.00092 0.03786 0.04234 0.04647 0.05442 0.06397 0.08407 0.09503 0.10207 0.10810 0.11031 0.11624 0.12033 0.12865 0.12987 0.13785 0.14286 0.14627 0.15856 0.16424 0.16867 0.17185 0.18550 0.19594 0.19895 0.20701 0.21318 0.21593 0.22207 0.22752 0.23536 0.24186 0.25003 0.25530 0.26133 0.26878 0.26943 0.27225 0.28038 0.28841 0.29323 0.29603 0.30541 0.31011 0.31611 0.32266 0.32615 0.33143 0.33591 0.33937 0.34423 0.34778 0.34982 0.35584 0.35709 0.36345 0.36685 0.36928 0.37222 0.37418 0.38093 0.38464 0.38949 0.39149 0.39772 0.39993 0.40714 0.41323 0.41940 0.42166 0.42774 0.43671 0.43753 0.46702 0.46818 0.47012 0.47745 0.48701 0.49403 0.49700 0.52019 0.53135 0.53471 0.54013 0.55241 0.55906 0.57245 0.59911 0.60794 0.60966 0.61878 0.62107 0.62670 0.64076 0.65095 0.66716 0.67465 0.68219 0.69187 0.70026 0.70947 0.73650 0.75887 0.76787 0.78037 0.79006 0.82182 0.83291 0.85704 0.90358 0.91061 0.92641 0.94001 0.94529 0.95909 0.96778 0.98095 0.98479 0.99148 0.99761 1.00904 1.01471 1.02825 1.04397 1.07087 1.10781 1.12085 1.12462 1.14330 1.16933 1.17737 1.19103 1.19312 1.19836 1.23929 1.24812 1.26302 1.27519 1.28404 1.30949 1.36116 1.37085 1.42032 1.43838 1.45604 1.51272 12.42654 22.23475 22.43903 22.48640 22.50750 22.53562 22.56944 22.58294 22.60154 22.61038 22.63468 22.64501 22.67733 22.68600 22.71529 22.75375 22.75914 22.76485 22.77680 22.78966 22.80181 22.83379 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 I C C 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 -0.020650 -0.011040 -0.021651 0.270140 0.387775 0.183887 0.080395 0.338798 0.492340 0.497609 -0.439329 -0.457430 -0.514528 -0.519933 -0.369619 -1.019671 -0.464986 -0.463472 -0.402576 -0.245790 -0.269392 -0.276208 0.247133 0.228352 0.240340 0.240416 0.229330 0.309703 0.308436 0.245904 0.245902 0.252174 0.231117 0.232472 0.234053 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 I C C C C C C C C C C C C C C C C C C C C C -0.020650 -0.011040 -0.021651 0.270140 0.387775 0.183887 0.080395 0.338798 0.492340 0.497609 -0.210977 -0.210297 -0.274188 -0.279517 -0.140289 -0.401532 -0.219082 -0.217570 -0.150402 -0.014673 -0.036919 -0.042155 0.00000 -1.20297697e+00 5.06327848e-01 4.19633822e-01 4.65320203e+02 5.07589386e+01 3.34615677e+02 1.09210159e+01 -7.35818578e+00 1.15933648e+02 -6.8149 -3.0928 -0.0002 0.0003 0.0005 6.1968 31.9668 37.9155 59.0169 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8930 37.8737 59.0122 77.5725 116.4971 167.7340 185.5127 217.5369 230.4514 289.5805 320.1744 328.6961 362.0860 381.0435 382.6054 454.0510 457.4185 469.2596 486.1196 502.3966 513.4596 523.7768 526.9202 562.4963 566.2494 582.1023 628.9724 638.3038 691.2066 701.8687 712.6943 725.3357 769.2354 773.0947 781.2207 791.8136 807.5680 837.9892 862.3790 862.9384 871.3554 884.9735 917.7117 945.2490 957.8255 965.3191 982.5100 985.0706 992.6637 995.5393 1023.9663 1047.4924 1077.1361 1082.7431 1115.2515 1129.7698 1145.3023 1156.6191 1171.5573 1184.4194 1190.3386 1206.3299 1235.4773 1261.3459 1269.6238 1288.7515 1323.1282 1357.0065 1377.5370 1396.8245 1402.9923 1419.0374 1428.0794 1429.1809 1441.8064 1468.2886 1474.3492 1495.1589 1500.6456 1521.3667 1556.3090 1586.5428 1589.5073 1604.4005 1618.9658 1633.7649 3100.9700 3126.0408 3129.9003 3130.5000 3133.0411 3134.9951 3146.8061 3159.2157 3160.0812 3163.3209 3168.2275 3174.5745 3177.9271 8.6412 6.9144 5.7268 5.5062 4.8637 4.9659 4.0432 4.4661 4.8368 4.3605 5.1647 6.6962 3.4886 4.2241 4.6124 3.5839 4.4116 4.7605 4.1688 6.5604 3.6851 5.9530 3.6797 4.4510 3.2586 4.9495 5.8307 3.9640 6.1399 2.9678 4.3065 2.8783 1.2463 1.5467 2.9280 2.1629 3.9706 1.6001 1.9817 2.8520 2.2343 3.0362 1.4543 3.4837 1.4826 1.7034 1.4954 1.6104 1.3656 2.0079 5.7461 2.2902 2.6938 2.5452 1.3362 2.3468 1.8581 1.1864 1.3441 1.3029 1.1532 1.2700 1.7827 1.8692 1.5923 2.5529 2.3268 3.8377 3.4792 4.2929 2.7275 3.2371 3.4320 2.8507 4.7767 2.1007 2.9858 3.5834 1.8666 3.1125 6.3223 8.2613 5.4209 6.5219 5.9534 7.1061 1.0582 1.0864 1.0883 1.0879 1.0859 1.0914 1.0894 1.0959 1.0990 1.0966 1.0963 1.0961 1.1064 0.0052 0.0058 0.0118 0.0195 0.0389 0.0823 0.0820 0.1245 0.1513 0.2154 0.3119 0.4263 0.2695 0.3614 0.3978 0.4353 0.5438 0.6176 0.5804 0.9756 0.5724 0.9622 0.6019 0.8297 0.6156 0.9881 1.3590 0.9516 1.7283 0.8614 1.2888 0.8922 0.4345 0.5447 1.0529 0.7990 1.5257 0.6620 0.8683 1.2513 0.9995 1.4010 0.7216 1.8339 0.8014 0.9352 0.8505 0.9207 0.7928 1.1725 3.5497 1.4806 1.8415 1.7580 0.9792 1.7648 1.4360 0.9351 1.0870 1.0769 0.9628 1.0889 1.6033 1.7521 1.5123 2.4982 2.4000 4.1638 3.8899 4.9349 3.1632 3.8405 4.1238 3.4306 5.8505 2.6683 3.8239 4.7197 2.4766 4.2445 9.0223 12.2518 8.0695 9.8913 9.1937 11.1753 5.9953 6.2550 6.2815 6.2814 6.2804 6.3200 6.3558 6.4442 6.4659 6.4654 6.4838 6.5085 6.5835 0.3402 0.1740 0.7611 0.9080 2.3623 3.6057 0.8599 6.0440 3.8660 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