Gaussian 09 GINC-KIMIK2023 CBGUSER 000283128 EM64L-G09RevD.01 30-Mar-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 244.20269999999988 0 1 AuxInfo=1/0/N:20,18,19,13,16,17,9,12,5,10,4,11,6,7,15,2,8,3,14,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:34O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s2;s6;s7;s8s10;s7;s9s12;s1s8;s14;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5827.inp" -scrdir="/scratch/" chk=000283128.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 000283128 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 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 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 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 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 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 14 3 4 8 6 7 5 21 22 6 23 24 9 10 12 11 14 13 25 11 26 27 13 28 29 15 16 17 18 30 19 31 20 32 20 33 34 1.2166 1.4308 1.5049 1.3781 1.4317 1.4002 1.5616 1.1089 1.1054 1.5085 1.1042 1.1047 1.37 1.4344 1.4303 1.4385 1.4849 1.4318 1.0851 1.3747 1.0874 1.0932 1.3792 1.087 1.0913 1.4996 1.4015 1.4015 1.3973 1.0906 1.3978 1.0915 1.3994 1.0887 1.3986 1.0888 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 2 5 5 21 4 4 4 6 6 23 3 3 5 3 3 10 2 2 11 6 6 13 7 7 11 8 8 10 7 7 13 9 9 12 1 1 8 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 8 8 6 7 7 5 21 22 21 22 22 6 23 24 23 24 24 5 9 9 10 12 12 11 14 14 13 25 25 11 26 26 10 27 27 13 28 28 12 29 29 8 15 15 16 17 17 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34 108.2654 118.9618 132.7726 112.2065 123.9272 123.8648 105.7516 110.6221 111.5305 112.0464 111.8208 105.1927 105.6062 111.1098 110.9694 111.3879 111.2595 106.5925 108.1702 118.7857 133.0438 116.0121 116.1703 127.817 117.8863 120.6004 121.4894 118.2927 122.3647 119.3425 120.3436 118.7564 120.8992 122.8592 117.5506 119.5874 119.9989 119.032 120.9691 122.8865 117.4225 119.691 121.5984 120.5313 117.8693 120.7777 119.0191 120.1666 119.7942 120.0598 120.1453 119.8348 119.7177 120.4458 120.0614 119.9263 120.0123 120.0109 119.9057 120.0819 120.1242 119.9259 119.9495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 3 3 3 8 8 8 3 3 4 4 2 2 7 7 2 2 6 6 2 2 2 21 21 21 22 22 22 4 4 23 23 24 24 3 3 5 5 3 3 12 12 3 3 10 10 2 2 14 14 2 2 11 11 6 6 25 25 7 7 26 26 7 7 28 28 1 1 8 8 14 14 17 17 14 14 16 16 15 15 30 30 15 15 31 31 16 16 32 32 17 17 33 33 2 2 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 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 4 4 4 4 4 4 8 8 8 8 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 6 7 5 21 22 5 21 22 11 14 11 14 5 9 5 9 10 12 10 12 6 23 24 6 23 24 6 23 24 3 9 3 9 3 9 13 25 13 25 11 26 11 26 13 28 13 28 10 27 10 27 1 15 1 15 12 29 12 29 8 27 8 27 9 29 9 29 16 17 16 17 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 0.0467 -179.5164 -179.816 0.6209 0.0193 121.5428 -121.7471 179.8556 -58.6209 58.0892 -1.1428 -179.3931 179.0348 0.7846 -0.0953 -179.9396 179.4681 -0.3762 0.1715 179.9146 -179.3413 0.4018 -0.073 -120.9844 120.6057 -120.6729 118.4157 0.0058 121.5064 0.5949 -117.815 0.1014 179.9147 120.8316 -59.3551 -120.3877 59.4256 0.1105 -179.9838 -179.6871 0.2186 -0.3885 179.2913 179.9033 -0.4169 -0.1771 179.901 179.5306 -0.3912 0.9615 -178.4309 179.1954 -0.197 22.8089 -156.8236 -155.3775 24.99 0.0992 -179.9797 -179.8094 0.1117 -0.1679 179.2126 -179.8408 -0.4603 -0.0645 -179.9839 179.8558 -0.0636 -131.5773 46.227 48.0594 -134.1364 178.3216 -1.3546 0.5425 -179.1337 -178.8661 0.6451 -1.0481 178.4631 0.2133 -179.7087 179.8892 -0.0328 0.7973 -179.6454 -178.7102 0.8471 -0.4633 179.7744 179.4586 -0.3036 -0.0442 179.718 -179.6007 0.1615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9770 LenP2D= 32126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.59D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00544 0.01324 0.01386 0.01533 0.01612 0.01654 0.01751 0.01820 0.01883 0.01928 0.01974 0.02004 0.02043 0.02059 0.02086 0.02093 0.02101 0.02105 0.02109 0.02114 0.02118 0.02132 0.02170 0.02236 0.02922 0.03574 0.03803 0.04420 0.05552 0.05904 0.08229 0.08330 0.08501 0.10670 0.15456 0.15744 0.15995 0.15997 0.16000 0.16000 0.16001 0.16004 0.16008 0.16078 0.21994 0.22010 0.22126 0.22512 0.22738 0.23119 0.23629 0.23867 0.24470 0.24568 0.24923 0.24983 0.25569 0.26434 0.29532 0.30314 0.31456 0.32563 0.32645 0.33029 0.33150 0.33215 0.34358 0.34484 0.34654 0.34673 0.34760 0.34899 0.34955 0.34998 0.35135 0.35224 0.35415 0.37856 0.38268 0.38975 0.39100 0.40421 0.41064 0.41640 0.43339 0.43767 0.45166 0.45809 0.45928 0.47035 0.47860 0.48151 0.49228 0.50476 0.80564 RFO step: Lambda=-7.82076330D-08. 1 2 3 0.00115422 0.00000125 0.00000000 0.00000065 0.00000022 0.00000022 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 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 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 2.41117 2.68909 2.88038 2.66480 2.69686 2.70212 2.97579 2.08636 2.08831 2.88422 2.09138 2.08926 2.63959 2.71584 2.70826 2.73861 2.82573 2.71646 2.07039 2.64193 2.07139 2.06903 2.65496 2.07131 2.07200 2.84820 2.68570 2.68502 2.66899 2.06934 2.66278 2.06939 2.67244 2.07046 2.67653 2.07028 2.07092 1.89971 2.07640 2.30708 1.95918 2.16585 2.15815 1.83326 1.91744 1.95366 1.95622 1.96824 1.83725 1.83148 1.94096 1.94551 1.93572 1.95152 1.86052 1.89756 2.07172 2.31385 2.02759 2.03435 2.22121 2.05276 2.09974 2.12930 2.07255 2.12298 2.08765 2.09761 2.09202 2.09354 2.14526 2.06134 2.07601 2.09268 2.09400 2.09650 2.13689 2.06850 2.07779 2.09908 2.07784 2.10621 2.14019 2.06130 2.07920 2.09950 2.09260 2.09057 2.10359 2.06472 2.11484 2.09709 2.09111 2.09497 2.09488 2.09398 2.09431 2.09176 2.09540 2.09599 0.03551 -3.10352 -3.10808 0.03607 -0.07080 2.03628 -2.21236 3.07315 -1.10295 0.93159 -0.04360 -3.12972 3.09544 0.00932 0.01743 -3.13319 -3.12671 0.00585 -0.00198 3.13106 -3.14073 -0.00768 0.07796 -2.01609 2.19347 -2.00337 2.18576 0.11214 2.21008 0.11603 -1.95759 -0.06024 3.09210 2.03729 -1.09355 -2.17180 0.98055 0.00002 -3.14073 3.13000 -0.01075 -0.02259 3.11247 3.12861 -0.01951 0.00375 -3.13757 3.13570 -0.00561 0.02036 -3.08424 3.10547 0.00088 0.40784 -2.72291 -2.67579 0.47665 -0.00375 3.13916 3.13702 -0.00325 0.01383 3.11812 -3.12123 -0.01693 0.00176 -3.14116 -3.14012 0.00015 -2.55943 0.50539 0.57145 -2.64691 3.07404 -0.03294 0.00998 -3.09700 -3.09377 0.03904 -0.02619 3.10662 0.01171 -3.12511 3.11873 -0.01809 0.02067 -3.12716 -3.11188 0.02347 -0.01742 3.13281 3.11938 -0.01357 0.00128 3.13423 -3.13408 -0.00113 0.00007 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00009 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00006 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00007 0.00002 0.00005 -0.00002 -0.00001 0.00003 -0.00007 -0.00013 0.00021 -0.00001 -0.00007 0.00007 0.00002 0.00005 -0.00007 0.00006 0.00007 -0.00013 0.00000 0.00007 -0.00007 0.00002 0.00005 -0.00007 0.00015 -0.00038 0.00023 -0.00015 0.00007 0.00006 -0.00003 -0.00001 0.00004 -0.00004 0.00018 -0.00014 -0.00001 0.00001 -0.00001 0.00002 -0.00006 0.00005 0.00000 -0.00002 0.00003 0.00061 0.00050 0.00029 0.00019 -0.00155 -0.00205 -0.00220 -0.00118 -0.00168 -0.00183 -0.00003 -0.00036 -0.00043 -0.00076 0.00065 0.00029 0.00076 0.00040 -0.00025 -0.00019 -0.00037 -0.00031 0.00186 0.00253 0.00249 0.00238 0.00305 0.00301 0.00245 0.00312 0.00309 -0.00157 -0.00114 -0.00221 -0.00178 -0.00210 -0.00167 -0.00018 -0.00009 -0.00064 -0.00055 0.00017 0.00018 0.00010 0.00012 0.00001 0.00002 0.00008 0.00009 -0.00004 -0.00004 0.00028 0.00028 -0.00146 -0.00146 -0.00179 -0.00179 -0.00011 -0.00004 -0.00020 -0.00013 -0.00003 -0.00003 -0.00005 -0.00004 0.00020 0.00012 0.00018 0.00011 0.00165 0.00126 0.00166 0.00126 -0.00031 -0.00046 0.00009 -0.00005 0.00022 0.00025 -0.00017 -0.00015 0.00004 0.00000 0.00019 0.00015 0.00011 0.00018 0.00008 0.00016 -0.00011 0.00007 -0.00006 0.00011 0.00003 -0.00014 -0.00004 -0.00022 2.41132 2.68905 2.88034 2.66496 2.69685 2.70218 2.97570 2.08643 2.08823 2.88421 2.09142 2.08921 2.63956 2.71574 2.70819 2.73851 2.82537 2.71637 2.07036 2.64193 2.07137 2.06902 2.65497 2.07128 2.07199 2.84812 2.68573 2.68483 2.66891 2.06933 2.66283 2.06937 2.67245 2.07044 2.67643 2.07026 2.07090 1.89964 2.07639 2.30715 1.95921 2.16586 2.15811 1.83324 1.91714 1.95396 1.95594 1.96864 1.83713 1.83144 1.94061 1.94577 1.93533 1.95195 1.86059 1.89749 2.07174 2.31390 2.02757 2.03434 2.22124 2.05269 2.09961 2.12951 2.07255 2.12291 2.08772 2.09764 2.09207 2.09346 2.14532 2.06140 2.07588 2.09268 2.09407 2.09643 2.13691 2.06855 2.07772 2.09923 2.07746 2.10644 2.14004 2.06136 2.07925 2.09946 2.09259 2.09061 2.10356 2.06490 2.11470 2.09709 2.09112 2.09497 2.09490 2.09392 2.09436 2.09176 2.09538 2.09601 0.03611 -3.10302 -3.10779 0.03626 -0.07235 2.03423 -2.21456 3.07197 -1.10463 0.92976 -0.04363 -3.13008 3.09501 0.00856 0.01808 -3.13290 -3.12596 0.00625 -0.00223 3.13087 -3.14110 -0.00799 0.07982 -2.01356 2.19596 -2.00099 2.18881 0.11515 2.21253 0.11915 -1.95451 -0.06181 3.09096 2.03508 -1.09533 -2.17390 0.97887 -0.00016 -3.14082 3.12936 -0.01130 -0.02242 3.11266 3.12872 -0.01939 0.00376 -3.13754 3.13578 -0.00552 0.02032 -3.08428 3.10575 0.00116 0.40638 -2.72437 -2.67758 0.47485 -0.00386 3.13913 3.13682 -0.00338 0.01379 3.11810 -3.12128 -0.01697 0.00195 -3.14104 -3.13993 0.00026 -2.55778 0.50665 0.57311 -2.64565 3.07373 -0.03339 0.01007 -3.09706 -3.09354 0.03928 -0.02636 3.10647 0.01175 -3.12511 3.11892 -0.01794 0.02078 -3.12698 -3.11180 0.02363 -0.01753 3.13288 3.11932 -0.01346 0.00131 3.13409 -3.13412 -0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000014 0.005050 0.001154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.861354e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 14 3 4 8 6 7 5 21 22 6 23 24 9 10 12 11 14 13 25 11 26 27 13 28 29 15 16 17 18 30 19 31 20 32 20 33 34 1.2759 1.423 1.5242 1.4102 1.4271 1.4299 1.5747 1.1041 1.1051 1.5263 1.1067 1.1056 1.3968 1.4372 1.4332 1.4492 1.4953 1.4375 1.0956 1.3981 1.0961 1.0949 1.4049 1.0961 1.0965 1.5072 1.4212 1.4208 1.4124 1.095 1.4091 1.0951 1.4142 1.0956 1.4164 1.0955 1.0959 -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 = -0.0001|-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 = -0.0001|-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 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 3 3 4 2 2 6 2 2 2 5 5 21 4 4 4 6 6 23 3 3 5 3 3 10 2 2 11 6 6 13 7 7 11 8 8 10 7 7 13 9 9 12 1 1 8 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 8 8 6 7 7 5 21 22 21 22 22 6 23 24 23 24 24 5 9 9 10 12 12 11 14 14 13 25 25 11 26 26 10 27 27 13 28 28 12 29 29 8 15 15 16 17 17 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34 108.8454 118.9688 132.1857 112.2529 124.0942 123.6527 105.0381 109.8614 111.9366 112.083 112.7719 105.2668 104.936 111.2086 111.4693 110.9084 111.814 106.5998 108.7225 118.7008 132.5741 116.1723 116.5597 127.2659 117.6143 120.3061 122.0 118.7486 121.6378 119.6136 120.1843 119.8639 119.9507 122.9145 118.1058 118.9465 119.9018 119.9775 120.1207 122.435 118.5164 119.0486 120.2684 119.0516 120.6771 122.6236 118.1036 119.1291 120.2922 119.8972 119.781 120.527 118.2997 121.1714 120.1547 119.8117 120.033 120.0277 119.9762 119.9951 119.8493 120.0577 120.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 4 4 8 8 3 3 3 8 8 8 3 3 4 4 2 2 7 7 2 2 6 6 2 2 2 21 21 21 22 22 22 4 4 23 23 24 24 3 3 5 5 3 3 12 12 3 3 10 10 2 2 14 14 2 2 11 11 6 6 25 25 7 7 26 26 7 7 28 28 1 1 8 8 14 14 17 17 14 14 16 16 15 15 30 30 15 15 31 31 16 16 32 32 17 17 33 2 2 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 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 4 4 4 4 4 4 8 8 8 8 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 6 7 5 21 22 5 21 22 11 14 11 14 5 9 5 9 10 12 10 12 6 23 24 6 23 24 6 23 24 3 9 3 9 3 9 13 25 13 25 11 26 11 26 13 28 13 28 10 27 10 27 1 15 1 15 12 29 12 29 8 27 8 27 9 29 9 29 16 17 16 17 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 2.0345 -177.8188 -178.0801 2.0666 -4.0568 116.6703 -126.759 176.0785 -63.1944 53.3763 -2.4981 -179.3196 177.3556 0.5341 0.9984 -179.5188 -179.1475 0.3353 -0.1135 179.3967 -179.9504 -0.4402 4.4667 -115.5135 125.6766 -114.7847 125.235 6.4252 126.6283 6.648 -112.1618 -3.4516 177.1644 116.7282 -62.6558 -124.4348 56.1812 0.0011 -179.9506 179.3359 -0.6158 -1.2942 178.3316 179.2563 -1.1179 0.2146 -179.7693 179.6622 -0.3217 1.1663 -176.7138 177.9304 0.0503 23.3676 -156.0113 -153.3112 27.3099 -0.2146 179.8609 179.7381 -0.1864 0.7923 178.6554 -178.8332 -0.9701 0.1007 -179.9752 -179.9154 0.0088 -146.6445 28.9568 32.7419 -151.6568 176.1296 -1.8872 0.5715 -177.4452 -177.2599 2.2368 -1.5007 177.996 0.6707 -179.0554 178.6898 -1.0363 1.1843 -179.1729 -178.2978 1.345 -0.998 179.497 178.7275 -0.7775 0.0733 179.5781 -179.5694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13244 0.85922 0.97052 0.85853 1.35011 1.02643 1.02881 0.42536 0.26295 0.26713 1.17439 0.81357 0.76069 0.40235 0.93911 0.89013 0.75766 -0.02031 -0.00511 0.13933 1.17429 0.81356 0.75119 0.50523 0.91890 0.91196 0.80796 0.14722 0.02881 0.19599 1.17423 0.81416 0.72297 0.64323 0.86934 0.88323 0.93387 0.09605 0.14597 0.24398 1.17424 0.81416 0.72086 0.66016 0.86313 0.90054 0.92238 0.12972 0.15291 0.22181 1.17439 0.81373 0.76247 0.35332 0.94203 0.87773 0.77487 -0.11953 -0.07908 0.14209 1.17433 0.81377 0.75933 0.40828 0.93059 0.90323 0.79131 -0.13636 -0.28509 0.10391 1.17426 0.81377 0.74503 0.47928 0.91583 0.90049 0.82972 -0.07433 -0.17306 0.18405 1.17431 0.81405 0.74656 0.56483 0.94517 0.89579 0.80357 0.13789 0.15085 0.21773 1.17433 0.81399 0.74892 0.54755 0.91715 0.91702 0.80156 0.10669 0.19717 0.25154 1.17436 0.81390 0.75195 0.55555 0.95239 0.89546 0.77387 0.13657 0.10594 0.21635 1.17433 0.81401 0.75087 0.53524 0.91223 0.91943 0.80313 0.07600 0.22433 0.24399 1.17441 0.81411 0.75744 0.50634 0.94490 0.88965 0.77676 0.12899 0.01340 0.20442 1.17450 0.81362 0.78801 0.35451 0.94649 0.78826 0.78691 0.09980 0.14357 0.13132 1.17432 0.81382 0.75475 0.43030 0.90370 0.79778 0.92383 -0.07209 0.18290 -0.22775 1.17436 0.81395 0.75341 0.54308 0.92576 0.77576 0.92540 0.16019 0.23095 0.08638 1.17437 0.81399 0.75411 0.54805 0.89436 0.77354 0.95461 0.05657 0.20285 0.22225 1.17438 0.81411 0.75523 0.51258 0.90020 0.77695 0.94562 -0.01163 0.20878 0.15845 1.17438 0.81411 0.75521 0.51765 0.91586 0.77999 0.92648 0.13513 0.22378 -0.00937 1.17440 0.81412 0.75686 0.52650 0.91622 0.77538 0.92458 0.12400 0.22290 0.00250 0.50567 0.22681 0.50945 0.24605 0.51147 0.25251 0.51092 0.25047 0.52040 0.22885 0.51909 0.23700 0.51580 0.22674 0.51940 0.23426 0.51869 0.25744 0.51753 0.21703 0.51526 0.22251 0.51900 0.24614 0.51886 0.24668 0.51875 0.24673 1.0247 1.1535 -1.7135 2.3058 -97.9016 -111.8374 -113.7420 -9.7181 4.0669 -1.4575 9.9254 -4.0104 -5.9150 -9.7181 4.0669 -1.4575 -1.1064 45.4918 21.4459 35.2119 42.9658 -2.6781 -16.5890 22.4164 0.8644 -16.8159 -6040.4051 -1093.1453 -696.0598 56.5760 -194.1480 252.7153 244.9290 -124.1367 252.6139 -1321.5888 -1215.8601 -318.2770 24.8105 -58.8988 57.2043 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 0 244.20269999999988 AuxInfo=1/0/N:20,18,19,13,16,17,9,12,5,10,4,11,6,7,15,2,8,3,14,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:34O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s2;s6;s7;s8s10;s7;s9s12;s1s8;s14;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.890699 0.000000 4.296873 1.423006 0.000000 2.945075 1.524229 2.397802 0.000000 4.514823 2.459382 2.400925 1.574722 0.000000 5.086673 2.366369 1.427115 2.459300 1.526263 0.000000 5.162459 2.520067 1.429898 3.778663 3.779917 2.518516 0.000000 2.405694 1.410150 2.440747 2.683018 3.855950 3.677968 2.908275 0.000000 6.454036 3.662715 2.429476 3.844121 2.676791 1.396812 2.890523 4.860743 0.000000 4.871056 2.863632 2.433689 4.361664 4.805044 3.779978 1.437161 2.501326 4.320944 0.000000 3.686760 2.446063 2.771918 3.932677 4.815576 4.193953 2.457719 1.449209 5.084831 1.398051 0.000000 6.538129 3.778969 2.435384 4.802500 4.363534 2.863107 1.433150 4.335097 2.491309 2.571706 3.816420 0.000000 7.058116 4.190908 2.773562 4.809065 3.927302 2.439042 2.456685 5.100079 1.437488 3.820989 4.906648 1.404944 0.000000 1.275939 2.520432 3.817799 3.192398 4.671537 4.884172 4.403262 1.495312 6.173717 3.868831 2.575434 5.829590 6.549210 0.000000 2.401536 3.860309 5.024919 4.633311 6.085831 6.201216 5.335472 2.609084 7.427601 4.476174 3.090988 6.755923 7.643406 1.507201 0.000000 3.643720 4.370662 5.298782 5.332055 6.625773 6.538569 5.361127 3.117091 7.641126 4.372379 3.146839 6.697602 7.687028 2.569265 1.421209 0.000000 2.861257 5.025005 6.263902 5.601955 7.134708 7.391168 6.616438 3.834346 8.658894 5.723783 4.328005 8.042712 8.922956 2.511584 1.420850 2.450424 0.000000 4.804573 5.782956 6.680691 6.713925 8.020865 7.931741 6.638452 4.513103 9.002554 5.543010 4.390794 7.924878 8.977299 3.855871 2.457559 1.412368 2.825372 0.000000 4.243709 6.289755 7.465262 6.930919 8.446227 8.645435 7.681244 5.031411 9.877377 6.652495 5.293974 9.082962 10.050115 3.816744 2.457282 2.828718 1.409083 2.449468 0.000000 5.049396 6.610790 7.646993 7.412300 8.838616 8.885184 7.693363 5.308604 10.033108 6.577644 5.322083 9.033534 10.077148 4.344766 2.839682 2.449782 2.447249 1.414196 1.416358 0.000000 2.662790 2.164645 3.116420 1.104056 2.237392 3.188388 4.420682 3.048413 4.514720 4.890115 4.340787 5.462329 5.481582 3.254284 4.742325 5.684813 5.482835 7.032847 6.870705 7.547711 0.000000 2.822881 2.191575 3.203282 1.105084 2.246796 3.278114 4.523717 3.030226 4.626460 4.974554 4.375976 5.587147 5.610181 3.174815 4.459975 5.106977 5.384700 6.418445 6.645418 7.093374 1.755754 0.000000 5.080617 3.187369 3.132672 2.228339 1.106710 2.181721 4.442766 4.518999 3.060257 5.484362 5.495336 4.922044 4.361833 5.244996 6.567552 6.988534 7.643617 8.340518 8.898711 9.210048 3.006990 2.405802 0.000000 4.993564 3.260667 3.191580 2.230805 1.105588 2.192231 4.505810 4.621441 3.040203 5.564431 5.593641 4.960204 4.366407 5.339393 6.815146 7.496083 7.744853 8.894959 9.105192 9.620329 2.397206 2.946513 1.773764 0.000000 7.220453 4.546586 3.439649 4.431024 3.010187 2.181035 3.985514 5.827915 1.095604 5.416547 6.152206 3.469614 2.196180 7.065192 8.367095 8.618023 9.571465 9.986466 10.817086 11.006504 5.042283 5.146529 3.169054 3.110038 0.000000 5.811591 3.959234 3.438076 5.455928 5.835591 4.699296 2.199040 3.487209 5.022240 1.096133 2.164768 2.857161 4.244132 4.739332 5.114631 4.831831 6.300243 5.819897 7.076149 6.868936 5.962178 6.062042 6.497469 6.569873 6.103151 0.000000 3.977492 3.429407 3.866414 4.847584 5.855103 5.287765 3.444782 2.189519 6.162738 2.152909 1.094885 4.715681 5.899624 2.773932 2.755219 2.654384 3.849639 3.690747 4.615694 4.552023 5.154920 5.186546 6.520664 6.616093 7.236571 2.475284 0.000000 7.336647 4.698964 3.439668 5.833266 5.458427 3.958913 2.196619 5.035954 3.478831 2.857665 4.238422 1.096092 2.172751 6.518081 7.286631 7.097164 8.561900 8.218402 9.503411 9.352656 6.468071 6.597608 6.001192 6.042399 4.362958 2.707781 4.966095 0.000000 8.151677 5.286506 3.869998 5.849271 4.842347 3.423322 3.446142 6.180386 2.184840 4.723485 5.902041 2.161489 1.096457 7.638251 8.706973 8.697383 9.992970 9.955852 11.099393 11.085468 6.503539 6.638995 5.183464 5.173679 2.502364 4.975665 6.851864 2.487396 0.000000 3.965843 3.939005 4.663089 5.011494 6.128436 5.891768 4.632581 2.833730 6.899214 3.720287 2.702075 5.895159 6.877810 2.798192 2.184130 1.095050 3.444466 2.174921 3.923466 3.439983 5.553963 4.826428 6.427379 7.081186 7.879331 4.183590 2.440970 6.278571 7.855086 0.000000 2.558795 5.111618 6.416799 5.481408 7.042086 7.440206 6.910570 4.080026 8.748124 6.142746 4.766964 8.334977 9.121893 2.675425 2.166400 3.433646 1.095075 3.919981 2.186795 3.447606 5.152458 5.310818 7.610938 7.512874 9.607422 6.795851 4.422522 8.924230 10.202349 4.337287 0.000000 5.755308 6.396015 7.144010 7.391270 8.589589 8.391086 6.967136 5.184257 9.365046 5.858027 4.883575 8.151769 9.236864 4.740795 3.448549 2.175739 3.920873 1.095639 3.443016 2.179764 7.825421 7.080448 8.836439 9.528026 10.351904 6.002557 4.187284 8.349801 10.158593 2.501023 5.015310 0.000000 4.913556 7.196104 8.410598 7.741662 9.288034 9.562060 8.661211 5.971162 10.818211 7.634519 6.272244 10.068434 11.024246 4.685356 3.448751 3.924264 2.174475 3.442402 1.095546 2.181226 7.568015 7.447696 9.759346 9.876873 11.741445 8.044553 5.578687 10.491801 12.079250 5.018992 2.523399 4.348690 0.000000 6.117793 7.689550 8.695250 8.495827 9.914355 9.944059 8.680150 6.382737 11.069254 7.518573 6.314366 9.989071 11.067705 5.440466 3.935565 3.442440 3.440169 2.180233 2.182540 1.095886 8.636626 8.147463 10.258568 10.708004 12.049379 7.719407 5.485303 10.248525 12.056294 4.344120 4.356136 2.511494 2.513503 0.000000 0.8881658 0.1868514 0.1614990 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9735 LenP2D= 31844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.03D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -806.287523532209 -806.386408146680 -0.098884614471 -806.483624352388 -0.097216205708 -805.771473031141 0.712151321247 -806.499364334505 -0.727891303364 -806.570680329504 -0.071315994999 -806.573023696590 -0.002343367086 -806.573262501404 -0.000238804814 -806.573296531968 -0.000034030564 -806.573298644994 -0.000002113025 -806.573369612306 -0.000070967312 -806.573369842449 -0.000000230144 -806.573369842583 -0.000000000134 -806.573370054420 -0.000000211836 -806.573370066431 -0.000000012012 -806.573370067235 -0.000000000804 -806.573370067372 -0.000000000136 -806.573370067411 -0.000000000039 -806.573370067 18 8.033515457482e+02 -4.626648348899e+03 1.641177660305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.03134763e-01 4.53819936e-01 -6.74134816e-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 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 -0.008006130 -0.055849160 0.056510430 0.026115003 -0.003947979 0.000055391 -0.004027644 -0.018961946 0.009399817 -0.005618826 -0.009082770 0.008857743 0.002492651 -0.008418373 0.002929724 -0.021704019 0.000085158 0.001974035 0.001136962 0.011226763 -0.005516697 -0.011178057 0.007607482 -0.004449596 0.013251365 0.005342272 -0.003764091 0.015967621 0.007469460 -0.004450661 -0.016172258 -0.000335569 0.000628917 -0.013961470 0.011433299 -0.003472579 0.016945609 -0.007340145 0.001316929 0.004767359 0.048139664 -0.047815320 0.007252398 -0.001424855 0.005632643 0.006123566 0.000183956 -0.006654702 -0.003456563 -0.001703686 0.008724979 -0.000463846 -0.000223523 -0.010332207 -0.007025774 0.001771233 0.007266054 -0.009043468 0.004079331 -0.005782734 0.000664647 -0.000141925 -0.003105694 -0.000968707 -0.000377425 0.000300087 0.000961816 -0.001412769 -0.000230534 0.000605032 -0.000785388 0.000706454 0.005352707 -0.004310817 0.001349257 -0.001135120 0.005870397 -0.002043693 -0.000583918 0.001311988 -0.000546999 0.002412643 0.005437660 -0.002619027 0.002943593 0.002272045 -0.001300168 0.002899357 -0.000529590 -0.001643242 0.001095800 -0.000654478 0.002473728 -0.000331515 0.000114137 -0.004778334 -0.003669852 0.001502952 0.002422656 -0.003640965 0.001652601 -0.002042564 0.056510430 0.012375572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.584927543372 -806.584938032398 -0.000010489026 -806.584937768577 0.000000263821 -806.584938075018 -0.000000306441 -806.584938080567 -0.000000005549 -806.584938083176 -0.000000002609 -806.584938083299 -0.000000000123 -806.584938083282 0.000000000017 -806.584938083310 -0.000000000028 -806.584938083 9 8.023994946299e+02 -4.592921199062e+03 1.624912065471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 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 -18.745453 -9.983898 -9.924411 -9.922475 -9.920822 -9.919058 -9.918709 -9.917697 -9.916929 -9.915392 -9.914996 -9.914211 -9.913986 -9.912038 -9.910452 -9.909899 -9.909319 -9.909305 -9.906932 -9.901672 -0.938556 -0.814013 -0.784699 -0.754011 -0.746131 -0.700865 -0.683388 -0.678549 -0.666208 -0.652780 -0.607118 -0.573455 -0.563088 -0.553028 -0.538914 -0.523206 -0.508892 -0.477585 -0.455342 -0.437681 -0.435166 -0.416529 -0.415761 -0.408492 -0.395867 -0.391264 -0.381834 -0.379324 -0.377470 -0.360856 -0.351684 -0.350474 -0.342046 -0.332516 -0.322355 -0.319221 -0.316076 -0.311211 -0.307814 -0.300348 -0.294543 -0.281715 -0.253161 -0.235278 -0.233816 -0.227344 -0.197517 -0.192003 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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 -18.74545 -9.98390 -9.92441 -9.92248 -9.92082 -9.91906 -9.91871 -9.91770 -9.91693 -9.91539 -9.91500 -9.91421 -9.91399 -9.91204 -9.91045 -9.90990 -9.90932 -9.90930 -9.90693 -9.90167 -0.93856 -0.81401 -0.78470 -0.75401 -0.74613 -0.70087 -0.68339 -0.67855 -0.66621 -0.65278 -0.60712 -0.57345 -0.56309 -0.55303 -0.53891 -0.52321 -0.50889 -0.47758 -0.45534 -0.43768 -0.43517 -0.41653 -0.41576 -0.40849 -0.39587 -0.39126 -0.38183 -0.37932 -0.37747 -0.36086 -0.35168 -0.35047 -0.34205 -0.33252 -0.32235 -0.31922 -0.31608 -0.31121 -0.30781 -0.30035 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13254 0.85915 0.97302 0.88244 1.34623 1.00174 1.01478 0.44732 0.29575 0.27977 1.17443 0.81359 0.75919 0.43815 0.92958 0.87627 0.75890 -0.02841 0.00129 0.12855 1.17431 0.81359 0.75075 0.50830 0.92077 0.90110 0.80989 0.11325 0.01903 0.18348 1.17426 0.81416 0.72390 0.64822 0.86803 0.87545 0.93077 0.10379 0.14932 0.23337 1.17426 0.81417 0.72036 0.66960 0.85811 0.89560 0.91891 0.13401 0.15613 0.21699 1.17442 0.81375 0.76076 0.39041 0.93344 0.86949 0.77217 -0.11176 -0.07254 0.14403 1.17436 0.81380 0.75865 0.42507 0.92660 0.88977 0.79148 -0.13424 -0.25736 0.09390 1.17431 0.81379 0.74317 0.50963 0.90247 0.88876 0.82695 -0.09038 -0.15007 0.17858 1.17435 0.81408 0.74649 0.57525 0.93254 0.88894 0.80045 0.13173 0.15403 0.21544 1.17436 0.81401 0.74777 0.56552 0.90971 0.90759 0.80054 0.11114 0.18688 0.25195 1.17440 0.81394 0.75134 0.56989 0.94364 0.88665 0.77362 0.14857 0.11133 0.22631 1.17437 0.81404 0.74982 0.55531 0.90515 0.90800 0.80218 0.07289 0.21969 0.24499 1.17444 0.81414 0.75746 0.52016 0.93732 0.87970 0.77528 0.13175 0.02102 0.20237 1.17459 0.81364 0.78457 0.41051 0.93401 0.75952 0.78325 0.07101 0.14959 0.12110 1.17437 0.81385 0.75273 0.46112 0.90452 0.79016 0.90693 -0.10144 0.20401 -0.20708 1.17440 0.81396 0.75407 0.56459 0.93755 0.75569 0.91290 0.15453 0.22669 0.08523 1.17441 0.81400 0.75499 0.56320 0.90482 0.75188 0.94633 0.04027 0.20618 0.21553 1.17441 0.81413 0.75455 0.52652 0.90589 0.76789 0.93231 -0.03275 0.23777 0.15726 1.17441 0.81413 0.75456 0.53390 0.92974 0.76622 0.90998 0.12392 0.22464 0.00253 1.17444 0.81414 0.75777 0.53799 0.92790 0.75679 0.90963 0.10916 0.23062 0.01394 0.50725 0.22436 0.50888 0.24495 0.51008 0.25289 0.51046 0.25305 0.51570 0.24082 0.51497 0.24551 0.51553 0.22222 0.51517 0.24313 0.51602 0.26203 0.51546 0.21461 0.51146 0.21886 0.51563 0.25358 0.51553 0.25312 0.51558 0.25247 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 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 -0.232740 0.148457 -0.194472 -0.521261 -0.558151 0.325840 0.517966 0.202792 -0.433288 -0.469496 -0.399666 -0.446448 -0.213627 -0.001781 0.300825 -0.379617 -0.371607 -0.237989 -0.234047 -0.232377 0.268384 0.246172 0.237035 0.236492 0.243481 0.239518 0.262248 0.241694 0.221952 0.269931 0.269674 0.230796 0.231357 0.231954 0.00000 3.54456750e-01 4.04350183e-01 -7.74885373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9009 1.0278 -1.9696 2.3973 -95.1703 -111.8044 -114.7817 -8.1157 4.3686 -3.5997 12.0818 -4.5522 -7.5296 -8.1157 4.3686 -3.5997 -20.3778 39.1200 20.9249 36.6765 30.8132 -5.3071 -14.8942 23.6091 1.9641 -13.0433 -6147.2867 -1050.1228 -743.6396 110.3818 -190.1655 252.7795 269.7653 -110.1905 273.0987 -1381.4704 -1271.3445 -313.6445 6.4019 -55.3905 54.3077 0 -806.5849381 4.055E-9 3.132E-5 8.9825437,-3.3844788,-5.5980649,-6.0338259,3.2479285,-2.6762751 C01 [X(C19H14O1)] 0.3544568 0.4043502 -0.7748854 @ -0.000047326 -0.000055478 0.000042604 0.000030501 -0.000024717 0.000014062 -0.000018268 -0.000011032 0.000014916 0.000031726 -0.000007398 -0.000038155 -0.000000836 0.000026325 0.000028915 0.000026271 0.000001786 -0.000011665 0.000010274 0.000033179 -0.000015291 -0.000132577 0.000035941 0.000021990 -0.000000521 0.000018717 -0.000006807 0.000004039 -0.000015837 -0.000003946 0.000026446 -0.000032890 0.000004156 -0.000018271 -0.000003304 -0.000000380 -0.000009973 -0.000024616 0.000009003 0.000126220 0.000093982 -0.000129867 -0.000055061 -0.000005390 0.000074925 -0.000015587 -0.000012986 -0.000021750 0.000066947 -0.000005892 -0.000015706 0.000016182 -0.000014406 0.000012885 -0.000008969 0.000003226 -0.000036778 0.000002578 -0.000000574 0.000030634 0.000001174 0.000003992 0.000009985 -0.000006968 0.000009671 0.000021682 -0.000008118 0.000007527 -0.000004849 -0.000002396 -0.000002502 -0.000001452 -0.000014498 0.000004524 0.000003010 -0.000007353 -0.000010345 -0.000004111 0.000008119 0.000005334 -0.000003286 0.000003462 -0.000012921 -0.000001092 -0.000007361 0.000005337 -0.000002405 -0.000003607 0.000000684 0.000004452 -0.000012084 0.000004704 -0.000003129 -0.000001301 -0.000006404 0.000006067 0.000010548 0.000001424 0.000001658 0.000006587 -0.000009663 -0.000000276 244.20269999999988 AuxInfo=1/0/N:20,18,19,13,16,17,9,12,5,10,4,11,6,7,15,2,8,3,14,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:34O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s2;s6;s7;s8s10;s7;s9s12;s1s8;s14;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000283128 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:20,18,19,13,16,17,9,12,5,10,4,11,6,7,15,2,8,3,14,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:34O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s2;s6;s7;s8s10;s7;s9s12;s1s8;s14;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6523.inp" -scrdir="/scratch/" chk=000283128-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 000283128 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 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 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 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 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| 0.000176 0.000048 0.025883 0.006328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.584319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1359.0246995385 228 536 228 68 68 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 34 34 34 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 0 244.20269999999988 AuxInfo=1/0/N:20,18,19,13,16,17,9,12,5,10,4,11,6,7,15,2,8,3,14,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:34O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s2;s6;s7;s8s10;s7;s9s12;s1s8;s14;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.890699 0.000000 4.296873 1.423006 0.000000 2.945074 1.524229 2.397802 0.000000 4.514823 2.459383 2.400925 1.574722 0.000000 5.086673 2.366370 1.427115 2.459299 1.526263 0.000000 5.162460 2.520067 1.429899 3.778662 3.779918 2.518517 0.000000 2.405694 1.410149 2.440747 2.683017 3.855950 3.677968 2.908275 0.000000 6.454036 3.662715 2.429476 3.844121 2.676790 1.396812 2.890523 4.860743 0.000000 4.871056 2.863632 2.433689 4.361664 4.805044 3.779978 1.437161 2.501326 4.320945 0.000000 3.686760 2.446062 2.771917 3.932676 4.815576 4.193953 2.457719 1.449210 5.084830 1.398050 0.000000 6.538130 3.778969 2.435385 4.802500 4.363535 2.863107 1.433150 4.335097 2.491309 2.571706 3.816419 0.000000 7.058116 4.190908 2.773562 4.809065 3.927302 2.439042 2.456685 5.100079 1.437488 3.820989 4.906647 1.404944 0.000000 1.275938 2.520432 3.817799 3.192397 4.671537 4.884172 4.403262 1.495312 6.173717 3.868832 2.575435 5.829590 6.549210 0.000000 2.401537 3.860309 5.024919 4.633311 6.085831 6.201217 5.335472 2.609084 7.427600 4.476174 3.090988 6.755923 7.643405 1.507201 0.000000 3.643720 4.370662 5.298782 5.332055 6.625773 6.538569 5.361127 3.117091 7.641126 4.372379 3.146839 6.697602 7.687028 2.569265 1.421209 0.000000 2.861257 5.025005 6.263902 5.601954 7.134708 7.391168 6.616438 3.834345 8.658894 5.723783 4.328005 8.042712 8.922956 2.511584 1.420850 2.450425 0.000000 4.804572 5.782956 6.680691 6.713924 8.020865 7.931741 6.638452 4.513103 9.002553 5.543010 4.390794 7.924878 8.977299 3.855871 2.457558 1.412368 2.825372 0.000000 4.243709 6.289755 7.465262 6.930919 8.446227 8.645435 7.681244 5.031411 9.877377 6.652495 5.293974 9.082962 10.050115 3.816743 2.457282 2.828718 1.409083 2.449468 0.000000 5.049396 6.610790 7.646993 7.412300 8.838616 8.885184 7.693362 5.308604 10.033107 6.577644 5.322084 9.033534 10.077147 4.344766 2.839681 2.449781 2.447249 1.414196 1.416358 0.000000 2.662791 2.164645 3.116420 1.104056 2.237392 3.188388 4.420683 3.048413 4.514720 4.890116 4.340788 5.462330 5.481583 3.254284 4.742326 5.684813 5.482836 7.032847 6.870706 7.547711 0.000000 2.822880 2.191575 3.203282 1.105084 2.246796 3.278114 4.523718 3.030226 4.626460 4.974555 4.375976 5.587148 5.610181 3.174815 4.459976 5.106977 5.384700 6.418445 6.645418 7.093374 1.755754 0.000000 5.080617 3.187370 3.132672 2.228339 1.106710 2.181721 4.442767 4.518999 3.060257 5.484363 5.495336 4.922045 4.361833 5.244996 6.567553 6.988534 7.643617 8.340518 8.898711 9.210048 3.006990 2.405802 0.000000 4.993564 3.260667 3.191580 2.230806 1.105588 2.192230 4.505810 4.621441 3.040202 5.564432 5.593640 4.960204 4.366406 5.339393 6.815147 7.496084 7.744853 8.894960 9.105193 9.620329 2.397206 2.946514 1.773764 0.000000 7.220453 4.546586 3.439649 4.431025 3.010186 2.181035 3.985514 5.827915 1.095604 5.416547 6.152205 3.469614 2.196179 7.065192 8.367095 8.618023 9.571465 9.986466 10.817086 11.006503 5.042283 5.146529 3.169054 3.110038 0.000000 5.811591 3.959234 3.438076 5.455928 5.835591 4.699296 2.199040 3.487210 5.022241 1.096133 2.164768 2.857161 4.244132 4.739332 5.114630 4.831831 6.300243 5.819897 7.076149 6.868935 5.962179 6.062042 6.497469 6.569873 6.103151 0.000000 3.977492 3.429406 3.866414 4.847583 5.855103 5.287765 3.444781 2.189519 6.162737 2.152909 1.094885 4.715680 5.899623 2.773932 2.755218 2.654384 3.849639 3.690747 4.615694 4.552023 5.154920 5.186545 6.520664 6.616092 7.236571 2.475284 0.000000 7.336648 4.698965 3.439669 5.833266 5.458427 3.958914 2.196619 5.035954 3.478831 2.857665 4.238421 1.096092 2.172750 6.518081 7.286631 7.097164 8.561900 8.218402 9.503412 9.352656 6.468071 6.597608 6.001192 6.042399 4.362957 2.707782 4.966095 0.000000 8.151678 5.286506 3.869998 5.849272 4.842347 3.423323 3.446143 6.180386 2.184840 4.723486 5.902041 2.161489 1.096458 7.638252 8.706973 8.697383 9.992971 9.955852 11.099393 11.085468 6.503540 6.638996 5.183464 5.173678 2.502364 4.975666 6.851864 2.487396 0.000000 3.965843 3.939004 4.663089 5.011493 6.128436 5.891768 4.632580 2.833730 6.899214 3.720287 2.702075 5.895159 6.877809 2.798193 2.184129 1.095050 3.444466 2.174921 3.923466 3.439983 5.553964 4.826428 6.427379 7.081186 7.879331 4.183590 2.440970 6.278571 7.855086 0.000000 2.558795 5.111617 6.416798 5.481408 7.042086 7.440206 6.910570 4.080026 8.748124 6.142745 4.766964 8.334977 9.121892 2.675425 2.166400 3.433646 1.095075 3.919981 2.186795 3.447606 5.152458 5.310818 7.610939 7.512874 9.607422 6.795850 4.422522 8.924231 10.202349 4.337287 0.000000 5.755308 6.396014 7.144010 7.391270 8.589589 8.391086 6.967136 5.184257 9.365046 5.858027 4.883576 8.151769 9.236864 4.740796 3.448548 2.175739 3.920873 1.095639 3.443016 2.179764 7.825422 7.080448 8.836439 9.528026 10.351903 6.002557 4.187284 8.349801 10.158593 2.501023 5.015310 0.000000 4.913556 7.196104 8.410598 7.741662 9.288034 9.562060 8.661211 5.971162 10.818211 7.634520 6.272245 10.068435 11.024246 4.685356 3.448752 3.924265 2.174475 3.442402 1.095546 2.181227 7.568015 7.447695 9.759347 9.876873 11.741445 8.044553 5.578688 10.491802 12.079251 5.018993 2.523399 4.348690 0.000000 6.117792 7.689549 8.695250 8.495827 9.914355 9.944059 8.680150 6.382737 11.069254 7.518573 6.314366 9.989071 11.067705 5.440466 3.935565 3.442440 3.440168 2.180233 2.182539 1.095886 8.636626 8.147462 10.258568 10.708005 12.049378 7.719408 5.485304 10.248525 12.056294 4.344120 4.356136 2.511494 2.513503 0.000000 C19H14O 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 0 244.20269999999988 AuxInfo=1/0/N:20,18,19,13,16,17,9,12,5,10,4,11,6,7,15,2,8,3,14,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:34O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s2;s6;s7;s8s10;s7;s9s12;s1s8;s14;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8881657 0.1868514 0.1614990 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= 11026 NPrTT= 57078 LenC2= 9735 LenP2D= 31844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.03D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -806.313425826681 -806.401762838525 -0.088337011845 -806.457350882242 -0.055588043717 -805.904625835470 0.552725046772 -806.539266025675 -0.634640190205 -806.580367862003 -0.041101836328 -806.584609455254 -0.004241593251 -806.584798311302 -0.000188856048 -806.584843399537 -0.000045088234 -806.584952988273 -0.000109588736 -806.584950372352 0.000002615921 -806.584953668436 -0.000003296085 -806.584953600595 0.000000067841 -806.584953717923 -0.000000117328 -806.584953720731 -0.000000002809 -806.584953720900 -0.000000000169 -806.584953720950 -0.000000000050 -806.584953721010 -0.000000000060 -806.584953721 18 8.023993745755e+02 -4.592920953235e+03 1.624911925400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789214. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 9.41D+02 1.39D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.71D+02 2.47D+00. 102 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 8.41D-01 6.41D-02. 102 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 3.66D-04 1.32D-03. 80 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 6.28D-08 2.11D-05. 13 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 5.35D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.44D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.259 -0.732 203.645 12.421 -5.698 108.719 641.096 -7.501 463.882 41.738 -25.443 197.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2774.400S 2018-03-30T14:35:08.000+02:00 -18.74546 -9.98390 -9.92441 -9.92247 -9.92082 -9.91907 -9.91870 -9.91770 -9.91693 -9.91539 -9.91500 -9.91421 -9.91399 -9.91204 -9.91045 -9.90990 -9.90932 -9.90931 -9.90693 -9.90167 -0.93856 -0.81402 -0.78470 -0.75401 -0.74613 -0.70086 -0.68339 -0.67855 -0.66621 -0.65278 -0.60712 -0.57346 -0.56309 -0.55303 -0.53892 -0.52321 -0.50890 -0.47759 -0.45535 -0.43768 -0.43517 -0.41653 -0.41576 -0.40849 -0.39587 -0.39126 -0.38183 -0.37932 -0.37747 -0.36086 -0.35168 -0.35048 -0.34205 -0.33252 -0.32236 -0.31922 -0.31608 -0.31121 -0.30781 -0.30035 -0.29454 -0.28172 -0.25316 -0.23527 -0.23382 -0.22735 -0.19752 -0.19200 -0.10002 -0.06642 -0.05109 -0.04336 -0.01488 -0.00197 0.05288 0.08839 0.09477 0.09798 0.09944 0.10926 0.11047 0.12092 0.12331 0.12591 0.13356 0.13594 0.13964 0.15018 0.15551 0.16838 0.17415 0.17526 0.18991 0.19193 0.19982 0.20995 0.21308 0.21669 0.22196 0.22839 0.23147 0.24521 0.25438 0.25686 0.26499 0.27067 0.27827 0.28092 0.28462 0.29128 0.29614 0.30552 0.30905 0.31621 0.32394 0.32530 0.33121 0.33534 0.34294 0.34607 0.35294 0.35591 0.35637 0.36214 0.36472 0.37050 0.37487 0.37984 0.38269 0.39559 0.39675 0.40231 0.40776 0.40969 0.42165 0.42486 0.43460 0.43617 0.44339 0.45001 0.45969 0.46870 0.47357 0.48268 0.49788 0.50095 0.51629 0.52226 0.52444 0.53191 0.53958 0.56046 0.56865 0.58048 0.58266 0.60071 0.61522 0.61754 0.62386 0.62838 0.64133 0.66050 0.67486 0.67865 0.71405 0.72415 0.72595 0.74449 0.77554 0.79774 0.81047 0.81702 0.85787 0.88564 0.90939 0.91336 0.92238 0.93233 0.95099 0.96037 0.97325 0.97469 0.99162 1.00046 1.00848 1.01822 1.04731 1.06750 1.08365 1.11503 1.12520 1.14116 1.14795 1.16678 1.17840 1.18951 1.19807 1.21052 1.23002 1.24109 1.26293 1.29814 1.33833 1.42899 1.44982 1.48594 1.52464 1.70544 22.25649 22.39888 22.49285 22.53026 22.54702 22.56315 22.58599 22.60672 22.60784 22.63322 22.66476 22.67760 22.67863 22.69647 22.71035 22.75489 22.76955 22.78449 22.83726 41.56261 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 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 -0.232710 0.148521 -0.194724 -0.521285 -0.558222 0.326157 0.517910 0.202831 -0.433384 -0.469479 -0.399677 -0.446421 -0.213642 -0.001834 0.300903 -0.379662 -0.371519 -0.238036 -0.234106 -0.232364 0.268373 0.246143 0.237055 0.236499 0.243523 0.239525 0.262243 0.241693 0.221961 0.269939 0.269653 0.230814 0.231381 0.231941 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C C C C C C C C C C C C C -0.232710 0.148521 -0.194724 -0.006768 -0.084669 0.326157 0.517910 0.202831 -0.189861 -0.229953 -0.137434 -0.204728 0.008319 -0.001834 0.300903 -0.109723 -0.101866 -0.007221 -0.002725 -0.000423 0.00000 2.68400431e-01 -8.29518928e-01 3.59805055e-01 3.48259148e+02 -7.31818043e-01 2.03645369e+02 1.24206685e+01 -5.69767910e+00 1.08719003e+02 -5.1674 -0.0010 -0.0007 -0.0005 2.7409 8.6990 31.2818 53.2536 60.1760 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2685 53.2333 60.1752 100.9480 113.1998 161.6651 172.0613 214.5433 224.7506 244.5822 277.8544 347.0862 398.5434 404.9728 444.4883 451.8470 472.8286 490.1871 512.9848 554.6581 561.7315 580.8306 614.0815 630.6412 643.1779 647.4154 690.0660 702.6566 725.2479 751.3655 775.0879 796.0714 817.1302 822.5642 844.7968 857.1254 863.5052 907.9510 942.1811 953.2064 976.3255 983.2586 987.3912 990.3130 990.9671 1002.9644 1003.4198 1007.6215 1028.1035 1043.6181 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