Gaussian 09 GINC-KIMIK2031 CBGUSER 000138719 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.14579999999995 0 1 AuxInfo=1/0/N:10,13,7,14,6,11,5,12,4,8,3,9,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3/rA:29NC3C3CCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s1s8;s1;s8;s9;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15175.inp" -scrdir="/scratch/" chk=000138719.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138719 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 2 9 10 3 4 5 8 6 15 16 7 17 18 7 19 20 21 22 9 11 12 23 24 25 13 26 14 27 14 28 29 1.3651 1.3788 1.4479 1.3795 1.4862 1.4906 1.4233 1.5401 1.0954 1.0965 1.5413 1.0956 1.0969 1.5406 1.0978 1.0959 1.0977 1.0958 1.3994 1.4096 1.3995 1.0921 1.0928 1.0927 1.3995 1.0864 1.3977 1.0848 1.3931 1.0868 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 1 1 3 2 2 5 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 5 6 6 21 3 3 9 1 1 8 1 1 1 23 23 24 8 8 13 9 9 14 11 11 14 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 10 10 3 4 4 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 9 11 11 8 12 12 23 24 25 24 25 25 13 26 26 14 27 27 14 28 28 13 29 29 109.685 125.3382 124.9754 108.5557 125.045 126.3845 122.2939 107.3648 130.3306 109.7105 111.5077 109.1881 109.1194 109.3306 107.9434 111.1825 110.6097 108.6881 109.5108 109.2738 107.4893 112.1851 109.4115 109.4352 108.7747 109.9666 106.9233 112.1706 109.3939 109.4097 108.832 109.9309 106.9624 106.9601 134.3743 118.6655 107.4335 129.9858 122.5807 109.9808 108.0267 109.3387 110.4377 108.4162 110.6338 119.2923 120.7882 119.9195 117.6487 121.9629 120.3877 120.7837 119.5155 119.7008 121.029 119.4189 119.552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 2 2 10 10 2 2 2 9 9 9 1 1 4 4 1 1 1 3 3 3 2 2 2 8 8 8 2 2 5 5 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 11 11 3 3 9 9 1 1 8 8 8 8 26 26 9 9 27 27 11 11 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 9 9 9 9 10 10 10 10 10 10 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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-0.2067 0.0331 179.9395 -179.9535 -0.047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 6215 LenP2D= 21437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.94D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00391 0.00542 0.00659 0.00906 0.01391 0.01907 0.01937 0.02016 0.02058 0.02083 0.02102 0.02131 0.02143 0.02152 0.02485 0.02936 0.02955 0.04227 0.04406 0.04831 0.05266 0.05881 0.06037 0.07364 0.07440 0.07595 0.08094 0.08139 0.08979 0.09061 0.09192 0.11236 0.12166 0.15851 0.15981 0.16000 0.16003 0.16095 0.16539 0.17183 0.18500 0.19656 0.21949 0.22375 0.23019 0.24283 0.24557 0.24991 0.27062 0.27577 0.27823 0.28939 0.32982 0.33513 0.33933 0.34000 0.34043 0.34074 0.34140 0.34163 0.34187 0.34354 0.34464 0.34859 0.35172 0.35231 0.35264 0.35454 0.35567 0.38391 0.38838 0.40617 0.41334 0.43441 0.45028 0.45296 0.46264 0.46793 0.49713 0.50125 RFO step: Lambda=-2.03555968D-09. 1 2 0.00021475 0.00000008 0.00000014 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.67224 2.65097 2.76204 2.63890 2.84559 2.85550 2.73687 2.93810 2.09607 2.09975 2.93291 2.09417 2.09902 2.92753 2.09401 2.09102 2.09503 2.09149 2.72704 2.68219 2.66762 2.08047 2.09148 2.09103 2.66484 2.07169 2.66766 2.07084 2.69429 2.07113 2.07116 1.89085 2.21816 2.17413 1.91309 2.17840 2.19168 2.14404 1.87117 2.26795 1.90959 1.94542 1.93057 1.90876 1.91245 1.85629 1.92503 1.93026 1.92874 1.91684 1.91050 1.85112 1.95286 1.90405 1.90829 1.90067 1.92553 1.87047 1.94557 1.90823 1.91844 1.90314 1.91743 1.86938 1.86747 2.34164 2.07407 1.88218 2.26629 2.13472 1.91492 1.94128 1.93702 1.89064 1.88727 1.89125 2.07888 2.10380 2.10050 2.05212 2.12528 2.10578 2.11317 2.09004 2.07998 2.11341 2.08547 2.08431 -0.00510 -3.14111 3.12562 -0.01038 0.00186 -3.14136 -3.12920 0.01076 -0.02261 2.06892 -2.10725 3.10646 -1.08520 1.02182 -3.12805 0.00620 0.00791 -3.14103 -2.90849 -0.79517 1.26630 0.23958 2.35290 -1.86882 0.27449 2.39835 -1.84040 -2.85795 -0.73409 1.31034 -0.00494 -3.14069 3.12860 -0.00714 -0.77065 1.33360 -2.90917 -2.90605 -0.80180 1.23862 1.34874 -2.83020 -0.78978 -0.80492 1.30054 -2.93530 -2.93672 -0.83125 1.21609 1.32080 -2.85692 -0.80958 1.10315 -1.00529 -3.04907 -1.00306 -3.11150 1.12791 -3.05137 1.12337 -0.92040 0.00189 -3.13822 3.13870 -0.00142 3.13609 -0.00703 0.00088 3.14095 -3.13891 0.00305 0.00085 -3.14038 0.00014 3.14151 -3.13992 0.00144 0.00022 3.14148 3.14145 -0.00047 -0.00072 3.14120 3.14110 -0.00017 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 -0.00007 -0.00007 -0.00006 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00004 0.00003 0.00004 0.00005 0.00004 0.00003 0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00009 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00006 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00003 0.00004 0.00007 0.00004 0.00005 -0.00005 -0.00005 -0.00088 -0.00084 -0.00083 -0.00077 -0.00073 -0.00071 -0.00001 0.00005 -0.00003 0.00002 0.00004 0.00004 0.00005 0.00007 0.00007 0.00008 -0.00003 -0.00003 -0.00003 -0.00010 -0.00010 -0.00010 -0.00002 0.00000 0.00004 0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 0.00004 0.00005 0.00004 0.00003 0.00005 0.00004 0.00004 0.00005 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00005 0.00004 0.00006 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 2.67219 2.65098 2.76206 2.63891 2.84558 2.85550 2.73688 2.93811 2.09607 2.09974 2.93291 2.09417 2.09902 2.92751 2.09402 2.09102 2.09503 2.09149 2.72704 2.68219 2.66762 2.08047 2.09148 2.09103 2.66484 2.07169 2.66766 2.07084 2.69429 2.07113 2.07116 1.89086 2.21824 2.17404 1.91310 2.17841 2.19167 2.14404 1.87117 2.26794 1.90957 1.94542 1.93057 1.90876 1.91244 1.85630 1.92503 1.93027 1.92873 1.91683 1.91051 1.85112 1.95286 1.90404 1.90828 1.90068 1.92553 1.87047 1.94557 1.90822 1.91843 1.90315 1.91743 1.86937 1.86746 2.34166 2.07405 1.88217 2.26628 2.13474 1.91491 1.94131 1.93696 1.89066 1.88726 1.89128 2.07888 2.10382 2.10048 2.05211 2.12528 2.10580 2.11318 2.09002 2.07998 2.11340 2.08548 2.08431 -0.00516 -3.14114 3.12566 -0.01032 0.00190 -3.14131 -3.12926 0.01071 -0.02349 2.06808 -2.10808 3.10569 -1.08593 1.02110 -3.12806 0.00625 0.00787 -3.14101 -2.90845 -0.79513 1.26635 0.23965 2.35297 -1.86874 0.27447 2.39832 -1.84043 -2.85805 -0.73420 1.31024 -0.00497 -3.14069 3.12864 -0.00708 -0.77070 1.33356 -2.90922 -2.90610 -0.80184 1.23857 1.34867 -2.83025 -0.78985 -0.80488 1.30059 -2.93526 -2.93668 -0.83121 1.21612 1.32084 -2.85687 -0.80954 1.10316 -1.00529 -3.04907 -1.00305 -3.11150 1.12791 -3.05137 1.12337 -0.92041 0.00187 -3.13824 3.13866 -0.00145 3.13608 -0.00704 0.00089 3.14095 -3.13887 0.00310 0.00089 -3.14032 0.00015 3.14152 -3.13991 0.00146 0.00020 3.14147 3.14141 -0.00050 -0.00072 3.14119 3.14109 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.001584 0.000215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.882858e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 2 9 10 3 4 5 8 6 15 16 7 17 18 7 19 20 21 22 9 11 12 23 24 25 13 26 14 27 14 28 29 1.4141 1.4028 1.4616 1.3964 1.5058 1.5111 1.4483 1.5548 1.1092 1.1111 1.552 1.1082 1.1108 1.5492 1.1081 1.1065 1.1086 1.1068 1.4431 1.4194 1.4116 1.1009 1.1068 1.1065 1.4102 1.0963 1.4117 1.0958 1.4258 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 3 2 2 5 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 5 6 6 21 3 3 9 1 1 8 1 1 1 23 23 24 8 8 13 9 9 14 11 11 14 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 10 10 3 4 4 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 9 11 11 8 12 12 23 24 25 24 25 25 13 26 26 14 27 27 14 28 28 13 29 29 108.3376 127.0911 124.5682 109.6121 124.8133 125.5738 122.8442 107.2103 129.944 109.4113 111.4645 110.6135 109.3637 109.5751 106.3577 110.2958 110.5958 110.5085 109.8266 109.4638 106.0616 111.8909 109.0938 109.337 108.9004 110.3247 107.1701 111.4727 109.3335 109.9183 109.0418 109.8605 107.1073 106.998 134.1659 118.8353 107.8409 129.8488 122.3102 109.7169 111.227 110.9832 108.3257 108.1326 108.3605 119.1113 120.5391 120.3495 117.5779 121.7698 120.6522 121.0756 119.7503 119.1741 121.0896 119.4885 119.4219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 2 2 10 10 2 2 2 9 9 9 1 1 4 4 1 1 1 3 3 3 2 2 2 8 8 8 2 2 5 5 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 11 11 3 3 9 9 1 1 8 8 8 8 26 26 9 9 27 27 11 11 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 9 9 9 9 10 10 10 10 10 10 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 4 3 4 8 12 8 12 23 24 25 23 24 25 5 8 5 8 6 15 16 6 15 16 7 17 18 7 17 18 9 11 9 11 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 1 12 1 12 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 -0.2923 -179.9722 179.085 -0.5949 0.1066 -179.9867 -179.2902 0.6165 -1.2953 118.5402 -120.7365 177.9869 -62.1775 58.5457 -179.224 0.3555 0.4529 -179.9676 -166.6439 -45.5597 72.5537 13.7268 134.811 -107.0755 15.7273 137.4155 -105.447 -163.7487 -42.0605 75.077 -0.2833 -179.9484 179.2558 -0.4093 -44.1548 76.4098 -166.683 -166.5043 -45.9397 70.9676 77.2769 -162.1586 -45.2513 -46.1187 74.5155 -168.1805 -168.2615 -47.6273 69.6767 75.6761 -163.6897 -46.3858 63.2061 -57.5989 -174.6987 -57.471 -178.276 64.6242 -174.8304 64.3646 -52.7352 0.1082 -179.807 179.834 -0.0812 179.685 -0.4026 0.0506 179.963 -179.846 0.1746 0.0489 -179.9305 0.0083 179.995 -179.9043 0.0824 0.0124 179.9938 179.992 -0.0266 -0.0413 179.9773 179.9718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:10,13,7,14,6,11,5,12,4,8,3,9,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3/rA:29NC3C3CCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s1s8;s1;s8;s9;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.365072 0.000000 2.228191 1.379467 0.000000 2.530274 1.486234 2.558163 0.000000 3.651950 2.514353 1.490605 3.058469 0.000000 3.778554 2.474842 2.864871 1.540116 2.557561 0.000000 4.166611 2.821504 2.501541 2.556824 1.541267 1.540617 0.000000 2.239597 2.258475 1.423308 3.706916 2.644595 4.256371 3.881948 0.000000 1.378831 2.243353 2.268541 3.677377 3.734122 4.665677 4.682389 1.399435 0.000000 1.447878 2.499228 3.629326 3.056312 4.980476 4.530752 5.238029 3.642090 2.507244 0.000000 3.564815 3.654926 2.611296 5.073981 3.376294 5.447014 4.818523 1.409582 2.416165 4.889102 0.000000 2.517937 3.613181 3.612642 4.996759 5.030461 6.054128 6.062919 2.454892 1.399549 3.110233 2.829830 0.000000 4.126309 4.609543 3.815031 6.089229 4.750756 6.664816 6.154896 2.424024 2.765624 5.216047 1.399504 2.429318 0.000000 3.724821 4.591010 4.195815 6.055404 5.421718 6.915688 6.672418 2.802337 2.393264 4.492531 2.427960 1.397678 1.393099 0.000000 2.795611 2.145322 3.352281 1.095357 3.949885 2.162606 3.481308 4.343217 4.069910 2.890704 5.728883 5.272102 6.630337 6.438823 0.000000 2.934158 2.117184 3.158264 1.096508 3.632642 2.166172 2.931580 4.225617 4.104551 3.238432 5.575070 5.353563 6.541816 6.447751 1.772620 0.000000 4.311304 3.319896 2.138194 3.961304 1.095577 3.487559 2.168804 2.903839 4.151332 5.688568 3.258749 5.322227 4.636668 5.495170 4.930430 4.345719 0.000000 4.174770 3.111276 2.114905 3.622248 1.096881 2.924709 2.166730 3.048408 4.172263 5.488931 3.586051 5.398206 4.938576 5.690788 4.318043 4.392954 1.767974 0.000000 4.071961 2.863668 3.138572 2.168149 2.794542 1.097772 2.160383 4.439136 4.876360 4.825886 5.557683 6.223836 6.760616 7.038475 2.397115 3.054641 3.828546 2.737236 0.000000 4.646323 3.407930 3.908038 2.167030 3.502631 1.095855 2.174261 5.301383 5.643477 5.196643 6.499615 7.020694 7.717936 7.937210 2.569877 2.406128 4.315732 3.875135 1.762489 0.000000 4.343066 3.095986 2.883381 2.794994 2.168897 2.161087 1.097723 4.158050 4.877291 5.339942 5.085333 6.217885 6.369467 6.844221 3.829223 2.747539 2.410544 3.056468 3.061455 2.500263 0.000000 5.214855 3.865255 3.430261 3.501394 2.167666 2.173757 1.095789 4.757362 5.672628 6.286474 5.533568 7.039184 6.914260 7.556208 4.308217 3.880129 2.568589 2.410188 2.498462 2.483478 1.762842 0.000000 2.090383 2.653116 3.961526 2.670764 5.134965 4.205864 5.067338 4.295464 3.355244 1.092113 5.627965 4.109987 6.102533 5.471734 2.422440 2.588626 5.874520 5.730348 4.640443 4.670762 5.060581 6.099180 0.000000 2.066344 3.029005 4.111973 3.503570 5.427805 4.866552 5.731764 4.087551 2.958077 1.092780 5.273735 3.407247 5.531274 4.753950 3.050826 3.912026 6.237338 5.743387 4.929764 5.543463 6.007521 6.714685 1.794534 0.000000 2.082800 3.304256 4.258951 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-0.32666 -0.45382 -1.15517 -1.09478 -0.60062 -2.24525 -0.74660 -0.64358 0.62213 1.58249 -1.63420 -0.50655 1.45860 -1.41246 0.33094 -2.31551 -0.62938 -0.07887 -0.04517 0.02541 -0.06404 0.06345 -0.02123 0.05942 -0.00869 0.00862 0.00534 0.05048 -0.04744 0.03554 -0.07518 1 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 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 1 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15906 0.83105 0.81995 0.69647 0.99169 0.97645 1.16730 0.09337 0.05182 0.41274 1.17426 0.81391 0.75233 0.32974 0.86899 0.90435 0.83939 -0.08184 -0.01316 0.22308 1.17419 0.81383 0.73819 0.39576 0.90472 0.90351 0.84994 -0.12620 -0.02267 0.23741 1.17419 0.81420 0.72295 0.61916 0.87418 0.90785 0.92687 0.09685 0.17098 0.20177 1.17420 0.81420 0.72264 0.62574 0.86945 0.90615 0.92562 0.09124 0.18808 0.20081 1.17427 0.81424 0.72356 0.62443 0.89746 0.85726 0.91258 0.16880 0.05056 0.19351 1.17427 0.81425 0.72380 0.62107 0.87785 0.88127 0.90822 0.12258 0.10569 0.19113 1.17422 0.81374 0.74987 0.42075 0.93193 0.91995 0.81609 -0.08318 -0.12233 0.21896 1.17423 0.81381 0.75928 0.27153 0.89458 0.90076 0.84501 -0.05114 -0.02398 0.20525 1.17418 0.81436 0.73521 0.70867 0.97376 0.78279 0.96549 0.20806 0.08934 0.21760 1.17434 0.81401 0.74894 0.54643 0.92113 0.93941 0.76932 0.07319 0.19253 0.25568 1.17429 0.81409 0.74553 0.51787 0.91389 0.94056 0.79738 0.04474 0.17076 0.26843 1.17435 0.81413 0.75161 0.50912 0.92633 0.92738 0.77980 0.06562 0.05076 0.25880 1.17436 0.81413 0.75218 0.51646 0.93553 0.91808 0.77726 0.12679 -0.02950 0.25498 0.51810 0.25760 0.51688 0.25527 0.51821 0.26411 0.51811 0.26559 0.51759 0.26848 0.51953 0.27067 0.51802 0.27200 0.51946 0.27239 0.51676 0.23699 0.51625 0.24411 0.51566 0.24729 0.52143 0.24432 0.52157 0.24640 0.52094 0.25637 0.52083 0.25603 1.9621 2.1698 0.0381 2.9256 -78.8460 -72.6373 -86.8564 -0.2139 -0.0208 0.4483 0.6006 6.8092 -7.4098 -0.2139 -0.0208 0.4483 -23.0277 8.4829 -0.6777 -10.7349 0.8818 0.7221 5.0464 1.4984 0.6853 0.3146 -2465.3067 -1052.7563 -135.7168 15.1757 2.7691 13.9905 2.1782 0.0294 -1.4389 -588.0290 -481.9270 -211.8946 6.4122 -1.8931 -1.1626 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 0 170.14579999999995 AuxInfo=1/0/N:10,13,7,14,6,11,5,12,4,8,3,9,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3/rA:29NC3C3CCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s1s8;s1;s8;s9;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.414088 0.000000 2.296807 1.396446 0.000000 2.588138 1.505819 2.581503 0.000000 3.742635 2.553872 1.511067 3.092333 0.000000 3.849562 2.498199 2.870754 1.554773 2.563010 0.000000 4.236200 2.843535 2.513775 2.571641 1.552027 1.549180 0.000000 2.300193 2.290068 1.448290 3.754746 2.681608 4.288951 3.915535 0.000000 1.402833 2.283815 2.324224 3.737108 3.809374 4.726736 4.742949 1.443085 0.000000 1.461610 2.574668 3.714544 3.156050 5.092023 4.645932 5.333216 3.713977 2.535937 0.000000 3.631843 3.695522 2.641323 5.128665 3.410269 5.480570 4.854437 1.419353 2.464299 4.965418 0.000000 2.549213 3.668876 3.676442 5.074324 5.111838 6.129633 6.132332 2.500586 1.411644 3.138972 2.882597 0.000000 4.185110 4.656776 3.854494 6.154401 4.795958 6.711414 6.199494 2.439397 2.801585 5.281174 1.410170 2.470668 0.000000 3.769160 4.646577 4.253590 6.132392 5.493227 6.983873 6.736617 2.836690 2.414675 4.535546 2.469199 1.411664 1.425758 0.000000 2.851009 2.172594 3.380671 1.109192 3.991902 2.188884 3.512477 4.394731 4.130839 3.005260 5.787440 5.354324 6.700868 6.520614 0.000000 3.003136 2.163386 3.225865 1.111137 3.702426 2.193071 2.961881 4.317229 4.193525 3.321971 5.676935 5.458885 6.651042 6.560522 1.777396 0.000000 4.398825 3.363201 2.165529 4.009003 1.108186 3.511850 2.191707 2.934593 4.220159 5.791280 3.282162 5.392774 4.667482 5.553686 4.986710 4.434104 0.000000 4.311022 3.189315 2.166368 3.679334 1.110751 2.936725 2.188929 3.119229 4.292035 5.652259 3.644726 5.525447 5.013955 5.802681 4.383253 4.477114 1.772841 0.000000 4.131469 2.874011 3.113295 2.184573 2.772814 1.108105 2.177150 4.437696 4.914489 4.945125 5.552672 6.276748 6.771432 7.077564 2.426690 3.085706 3.825578 2.716420 0.000000 4.725061 3.443455 3.932603 2.186555 3.522219 1.106518 2.194347 5.352363 5.718767 5.318019 6.551681 7.111345 7.782760 8.022407 2.590718 2.430433 4.358480 3.885655 1.782194 0.000000 4.363003 3.080279 2.877594 2.786072 2.185673 2.179388 1.108642 4.166106 4.895366 5.375383 5.103415 6.242622 6.388285 6.870828 3.839736 2.752370 2.444970 3.087790 3.089618 2.549910 0.000000 5.307204 3.907930 3.463609 3.525592 2.191829 2.188580 1.106767 4.812682 5.757795 6.403803 5.589824 7.133140 6.980266 7.644633 4.351439 3.902633 2.593998 2.441807 2.542536 2.487187 1.782106 0.000000 2.105735 2.687522 4.031007 2.691042 5.219500 4.223734 5.141337 4.386423 3.422424 1.100935 5.737012 4.203689 6.220121 5.581562 2.328825 2.714975 6.008605 5.796177 4.586700 4.706282 5.159056 6.170283 0.000000 2.128996 3.289484 4.322233 3.894275 5.721603 5.297382 6.080339 4.153783 2.890111 1.106764 5.289943 3.184384 5.439713 4.556929 3.520534 4.238496 6.475069 6.114464 5.392215 5.997861 6.264421 7.110855 1.789750 0.000000 2.125796 3.298285 4.315428 3.920990 5.714350 5.433857 5.965582 4.132131 2.863376 1.106528 5.258857 3.142462 5.398948 4.511790 3.910718 3.828248 6.265018 6.393038 5.867895 6.059169 5.827966 7.064384 1.787378 1.794675 0.000000 4.490563 4.264341 2.986997 5.568455 3.250306 5.628430 4.766209 2.190374 3.466790 5.892812 1.096293 3.978830 2.180070 3.462212 6.311227 6.136550 2.871563 3.342105 5.663721 6.674925 5.062069 5.318108 6.571165 6.260825 6.232912 0.000000 2.891156 4.219622 4.517517 5.475727 6.004987 6.700184 6.883740 3.499341 2.196032 2.938924 3.978412 1.095840 3.465133 2.184267 5.593376 5.773170 6.360018 6.442113 6.863398 7.612666 6.951933 7.924503 4.038211 2.785914 2.742380 5.074614 0.000000 5.280219 5.699260 4.789607 7.184569 5.548093 7.641075 7.011478 3.434635 3.897377 6.365427 2.173392 3.452748 1.095993 2.181154 7.756112 7.684025 5.273893 5.678540 7.668742 8.715653 7.203125 7.704676 7.314360 6.488499 6.445463 2.507959 4.356523 0.000000 4.698047 5.683315 5.347808 7.149966 6.583214 8.056042 7.830410 3.932508 3.412880 5.261090 3.453011 2.171924 2.183870 1.096012 7.480435 7.544867 6.608704 6.868861 8.137203 9.086807 7.942001 8.738691 6.346332 5.159907 5.111337 4.355126 2.509888 2.498419 0.000000 1.2839669 0.5452285 0.3900838 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 6200 LenP2D= 21322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.44D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -558.101156922126 -558.171471664939 -0.070314742813 -558.327752205841 -0.156280540902 -558.018754222054 0.308997983788 -558.339720419808 -0.320966197754 -558.373621554464 -0.033901134656 -558.373794597560 -0.000173043096 -558.373800599152 -0.000006001591 -558.373804335833 -0.000003736682 -558.373777370055 0.000026965778 -558.373777648212 -0.000000278157 -558.373777541107 0.000000107105 -558.373777723516 -0.000000182409 -558.373777727275 -0.000000003758 -558.373777727403 -0.000000000128 -558.373777727430 -0.000000000028 -558.373777727439 -0.000000000009 -558.373777727 17 5.563349855050e+02 -3.038676351451e+03 1.053070781492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.71945702e-01 8.53668510e-01 1.49793159e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010399820 0.030499594 0.006858566 0.016099154 -0.011737582 -0.001142962 0.012899937 -0.012728270 0.000692124 0.002367863 -0.003596209 -0.001088430 0.002550390 -0.000660974 -0.000296209 0.000052445 -0.003522120 0.000306411 -0.001070224 0.001660087 -0.000344750 -0.002195083 -0.027849158 -0.001125700 -0.015287179 0.020022004 0.000066524 -0.001694506 -0.003416569 -0.001833076 0.000961622 -0.006727457 0.000183869 -0.001892757 0.006342620 -0.000005303 0.003960515 -0.020493338 -0.000356560 -0.011247118 0.017089101 0.000469951 0.001586781 0.007549727 -0.003315670 0.003964634 0.005305978 0.007333459 -0.001889047 -0.007218887 0.003130102 0.001172091 -0.006907387 -0.006870719 -0.000618656 -0.000438281 -0.006693037 0.006606185 0.001787629 0.001477635 0.000090663 0.000777309 0.007128680 0.005312752 -0.004554303 -0.001484601 0.004716562 0.003749619 0.000928529 -0.000994672 0.011648806 -0.005786739 -0.004976780 0.005182914 0.002151293 0.002288128 -0.006415379 -0.000180840 -0.002094323 0.007162972 -0.000131774 -0.004350937 -0.004441802 -0.000136592 -0.005918622 0.001929359 0.000065819 0.030499594 0.007734586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.383647292994 -558.383659863495 -0.000012570501 -558.383659865170 -0.000000001675 -558.383659866070 -0.000000000900 -558.383659867112 -0.000000001042 -558.383659867171 -0.000000000059 -558.383659867176 -0.000000000005 -558.383659867 7 5.554124699612e+02 -3.013360089585e+03 1.040982062676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.034546 -9.935796 -9.922563 -9.920010 -9.905832 -9.895635 -9.892979 -9.890232 -9.890148 -9.888225 -9.888063 -9.887668 -9.884340 -9.881357 -0.891518 -0.755071 -0.748163 -0.705064 -0.672194 -0.664655 -0.635700 -0.616891 -0.567573 -0.538870 -0.516397 -0.512824 -0.475639 -0.452971 -0.435206 -0.418075 -0.405856 -0.391286 -0.382154 -0.379992 -0.377592 -0.366149 -0.349039 -0.345402 -0.340412 -0.336984 -0.318124 -0.303086 -0.292380 -0.283890 -0.275200 -0.270222 -0.269483 -0.225920 -0.182937 -0.160157 -0.030204 -0.000004 0.040754 0.077660 0.083808 0.090064 0.105126 0.109030 0.117182 0.121235 0.130125 0.140127 0.142631 0.145211 0.158648 0.162111 0.165911 0.171103 0.176371 0.183201 0.192263 0.201857 0.205425 0.211842 0.220199 0.225049 0.238941 0.250007 0.254582 0.258573 0.267923 0.274084 0.286947 0.292551 0.294443 0.303508 0.309325 0.319887 0.329693 0.346888 0.350802 0.362273 0.362904 0.375279 0.379495 0.386657 0.391167 0.400452 0.403007 0.405638 0.411755 0.427269 0.439567 0.442655 0.451504 0.454695 0.474063 0.492618 0.502064 0.521486 0.526316 0.547092 0.567157 0.569862 0.599798 0.605889 0.623644 0.631437 0.635926 0.658050 0.669989 0.698704 0.727818 0.764777 0.827596 0.846969 0.875115 0.895749 0.922958 0.939945 0.954181 0.972441 0.979330 0.995909 1.005421 1.025503 1.051327 1.072494 1.094918 1.114955 1.117963 1.132179 1.144770 1.160983 1.172951 1.181180 1.186715 1.197566 1.255882 1.266974 1.295310 1.309493 1.428164 1.440934 1.478110 1.554643 22.331881 22.507023 22.545775 22.574404 22.596147 22.614522 22.623403 22.664864 22.688167 22.697381 22.705689 22.782753 22.840681 31.561547 22.045422 15.957480 15.954983 15.953239 15.957280 15.958600 15.955083 15.958539 15.957623 15.952027 15.956655 15.955313 15.956426 15.953139 1.809603 1.540833 1.410242 1.454791 1.468243 1.611338 1.624090 1.606199 1.466422 1.509943 1.435052 1.451154 1.271679 1.237841 1.389450 1.042572 1.084339 1.202386 1.133747 1.282115 1.002669 1.330988 1.277093 1.081947 1.396906 1.308394 1.060207 1.421973 1.360760 1.129546 1.400904 1.428580 1.162160 1.158141 1.314310 1.367811 1.428205 1.524761 1.558753 1.172942 1.287746 1.235968 1.064761 1.127400 1.116982 1.136230 1.464522 1.125283 1.228859 1.256667 1.147502 1.126392 1.247668 1.052802 1.413547 1.050364 1.357456 1.373063 1.546604 1.546481 1.114660 1.190281 1.584941 1.587672 1.411587 1.313654 1.589505 1.497108 1.448705 1.470483 1.570872 1.642685 1.401256 1.753929 1.359473 1.643939 1.469942 1.404785 1.899045 1.823057 1.686365 2.207663 1.852672 1.411878 1.527663 1.577651 1.687672 2.054914 1.888291 1.987758 2.078782 2.165947 2.345742 1.961283 2.355468 1.601307 2.801018 2.082501 1.966661 1.719278 1.793297 2.126900 2.855639 2.446764 1.890530 2.911381 2.019113 2.237408 2.790485 2.629619 2.436312 2.255328 2.982834 2.911266 3.022350 2.903066 2.967314 2.998526 3.069625 2.965661 2.870339 2.626530 2.744192 2.779410 2.707110 2.783387 2.663171 2.654857 2.730946 2.833803 2.617390 2.942943 2.615476 2.652542 2.853450 3.039464 2.698866 2.838176 2.934176 2.754402 2.908379 4.103661 57.409889 57.413222 57.395172 57.411191 57.404153 57.411600 57.408422 57.387036 57.387761 57.388525 57.399387 57.388105 57.388979 80.071424 5.554124699612D+02 PT2439.300S 2017-07-12T11:56:43.000+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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.199895 0.188964 0.131328 -0.508995 -0.518124 -0.416672 -0.420133 0.159996 0.210679 -0.669462 -0.434989 -0.387546 -0.257901 -0.240270 0.224298 0.227845 0.217679 0.216298 0.213931 0.209800 0.209974 0.208149 0.246258 0.239636 0.237049 0.234243 0.232024 0.222695 0.223138 0.00000 -9.89563 -9.89298 -9.89023 -9.89015 -9.88823 -9.88806 -9.88767 -9.88434 -9.88136 -0.89152 -0.75507 -0.74816 -0.70506 -0.67219 -0.66465 -0.63570 -0.61689 -0.56757 -0.53887 -0.51640 -0.51282 -0.47564 -0.45297 -0.43521 -0.41807 -0.40586 -0.39129 -0.38215 -0.37999 -0.37759 -0.36615 -0.34904 -0.34540 -0.34041 -0.33698 -0.31812 -0.30309 -0.29238 -0.28389 -0.27520 -0.27022 -0.26948 -0.22592 -0.18294 -0.16016 -0.03020 0.00000 0.04075 0.07766 0.08381 0.09006 0.10513 0.10903 0.11718 0.12124 0.13012 0.14013 0.14263 0.14521 0.15865 0.16211 0.16591 0.17110 0.17637 0.18320 0.19226 0.20186 0.20543 0.21184 0.22020 0.22505 0.23894 0.25001 0.25458 0.25857 0.26792 0.27408 0.28695 0.29255 0.29444 0.30351 0.30932 0.31989 0.32969 0.34689 0.35080 0.36227 0.36290 0.37528 0.37950 0.38666 0.39117 0.40045 0.40301 0.40564 0.41175 0.42727 0.43957 0.44265 0.45150 0.45470 0.47406 0.49262 0.50206 0.52149 0.52632 0.54709 0.56716 0.56986 0.59980 0.60589 0.62364 0.63144 0.63593 0.65805 0.66999 0.69870 0.72782 0.76478 0.82760 0.84697 0.87511 0.89575 0.92296 0.93994 0.95418 0.97244 0.97933 0.99591 1.00542 1.02550 1.05133 1.07249 1.09492 1.11496 1.11796 1.13218 1.14477 1.16098 1.17295 1.18118 1.18671 1.19757 1.25588 1.26697 1.29531 1.30949 1.42816 1.44093 1.47811 1.55464 22.33188 22.50702 22.54578 22.57440 22.59615 22.61452 22.62340 22.66486 22.68817 22.69738 22.70569 22.78275 22.84068 31.56155 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.03455 -9.93580 -9.92256 -9.92001 -9.90583 -9.89563 -9.89298 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 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 1 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15913 0.83106 0.81649 0.73249 0.97190 0.96017 1.16383 0.12047 0.06124 0.42046 1.17436 0.81396 0.75165 0.36701 0.85056 0.88409 0.83333 -0.08596 -0.02178 0.23009 1.17425 0.81389 0.73722 0.43192 0.89424 0.89360 0.83936 -0.12726 -0.03944 0.24101 1.17424 0.81422 0.72095 0.64066 0.86324 0.89854 0.91949 0.10066 0.17077 0.19546 1.17425 0.81421 0.72074 0.64836 0.86270 0.89527 0.91837 0.09414 0.18506 0.19730 1.17431 0.81426 0.72294 0.63423 0.89212 0.85080 0.90615 0.17192 0.05252 0.18763 1.17431 0.81426 0.72292 0.63129 0.87217 0.87759 0.90064 0.12384 0.10941 0.18437 1.17430 0.81380 0.74758 0.46762 0.91784 0.90357 0.80690 -0.08879 -0.12259 0.22612 1.17431 0.81388 0.75728 0.32248 0.88358 0.88263 0.83380 -0.06590 -0.02160 0.21158 1.17421 0.81441 0.73224 0.71936 0.96682 0.77615 0.95747 0.21758 0.09235 0.21626 1.17437 0.81404 0.74847 0.55788 0.91480 0.93265 0.76820 0.07250 0.18047 0.25890 1.17432 0.81412 0.74520 0.53437 0.90513 0.93434 0.79368 0.03646 0.15212 0.27394 1.17440 0.81417 0.75126 0.52442 0.91853 0.91453 0.77468 0.06336 0.05522 0.26330 1.17440 0.81417 0.75174 0.53447 0.92804 0.90449 0.77071 0.12512 -0.02699 0.25958 0.51224 0.27239 0.51093 0.26878 0.51293 0.27125 0.51224 0.27567 0.51318 0.27627 0.51514 0.27999 0.51321 0.28041 0.51496 0.28137 0.51281 0.24344 0.51044 0.25340 0.51039 0.25240 0.51659 0.25319 0.51639 0.25234 0.51674 0.26719 0.51661 0.26667 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.237256 0.202694 0.141226 -0.498234 -0.510409 -0.406867 -0.410810 0.153667 0.207967 -0.666848 -0.422273 -0.363680 -0.253880 -0.235740 0.215369 0.220288 0.215821 0.212090 0.210547 0.204871 0.206381 0.203671 0.243750 0.236156 0.237204 0.230229 0.231271 0.216069 0.216723 0.00000 7.80818803e-01 8.22428098e-01 3.65025100e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9846 2.0904 0.0928 2.8840 -78.5654 -71.8653 -87.6665 -0.4277 -0.0386 0.4736 0.8004 7.5004 -8.3008 -0.4277 -0.0386 0.4736 -22.2585 10.9522 1.9873 -10.5438 1.0766 0.5922 4.9743 1.3424 0.4717 0.2793 -2511.6451 -1078.9885 -139.9061 22.5993 -4.8066 20.0850 -1.7825 -9.7760 -1.7107 -601.6880 -495.0899 -220.9891 4.1996 -4.2916 -0.9223 0 -558.3836599 8.23E-9 5.317E-6 0.595042,5.576369,-6.171411,-0.3180211,-0.0286874,0.3520755 C01 [X(C13H15N1)] 0.7808188 0.8224281 0.0365025 @ 0.000036466 -0.000008080 0.000000123 -0.000014709 0.000005021 -0.000001426 0.000005535 0.000002729 0.000004429 -0.000001456 0.000003319 0.000002890 -0.000001133 0.000002428 -0.000001616 -0.000000280 -0.000007693 0.000001432 0.000001895 0.000005527 -0.000000259 0.000001977 -0.000006846 -0.000003539 -0.000013953 0.000000514 -0.000000444 -0.000015889 0.000004745 -0.000000401 0.000000559 0.000000877 0.000000256 -0.000002143 0.000001202 -0.000001092 0.000002139 0.000001998 -0.000002562 -0.000000516 -0.000001186 -0.000001211 -0.000000618 0.000002177 0.000000821 -0.000000701 -0.000000144 0.000000986 0.000000800 -0.000001081 0.000000808 0.000000748 -0.000000451 -0.000000597 -0.000000071 0.000002131 0.000000200 0.000001147 0.000002549 0.000002056 -0.000000937 -0.000000271 0.000001748 0.000001309 0.000000316 0.000000520 0.000000915 -0.000000424 0.000002107 -0.000000215 -0.000001777 -0.000000331 -0.000001366 -0.000002066 0.000001924 -0.000000279 -0.000000810 -0.000001952 0.000001061 -0.000000338 -0.000001484 0.000000206 -0.000002143 -0.000001683 -0.000000490 -0.000002223 -0.000001700 170.14579999999995 AuxInfo=1/0/N:10,13,7,14,6,11,5,12,4,8,3,9,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3/rA:29NC3C3CCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s1s8;s1;s8;s9;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000138719 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:10,13,7,14,6,11,5,12,4,8,3,9,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3/rA:29NC3C3CCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s1s8;s1;s8;s9;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19946.inp" -scrdir="/scratch/" chk=000138719-Freq.chk nprocshared=4 mem=3GB #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 000138719 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000116 0.000026 0.012008 0.002634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.759914e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.5819238988 170 396 170 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:10,13,7,14,6,11,5,12,4,8,3,9,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3/rA:29NC3C3CCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s1s8;s1;s8;s9;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.414089 0.000000 2.296808 1.396446 0.000000 2.588138 1.505819 2.581504 0.000000 3.742635 2.553872 1.511067 3.092333 0.000000 3.849562 2.498199 2.870754 1.554773 2.563010 0.000000 4.236200 2.843534 2.513775 2.571641 1.552027 1.549179 0.000000 2.300193 2.290068 1.448290 3.754747 2.681608 4.288952 3.915535 0.000000 1.402833 2.283815 2.324224 3.737108 3.809374 4.726737 4.742949 1.443084 0.000000 1.461609 2.574668 3.714544 3.156050 5.092023 4.645932 5.333216 3.713977 2.535937 0.000000 3.631844 3.695522 2.641322 5.128665 3.410268 5.480570 4.854437 1.419353 2.464298 4.965417 0.000000 2.549214 3.668876 3.676441 5.074324 5.111838 6.129633 6.132332 2.500585 1.411644 3.138972 2.882597 0.000000 4.185110 4.656776 3.854493 6.154401 4.795958 6.711413 6.199494 2.439396 2.801584 5.281173 1.410170 2.470668 0.000000 3.769160 4.646577 4.253589 6.132392 5.493227 6.983872 6.736617 2.836690 2.414675 4.535546 2.469199 1.411664 1.425758 0.000000 2.851008 2.172594 3.380671 1.109192 3.991902 2.188885 3.512476 4.394731 4.130839 3.005260 5.787440 5.354324 6.700867 6.520613 0.000000 3.003136 2.163386 3.225866 1.111138 3.702426 2.193071 2.961881 4.317229 4.193525 3.321972 5.676935 5.458885 6.651041 6.560522 1.777397 0.000000 4.398826 3.363201 2.165529 4.009003 1.108186 3.511849 2.191707 2.934594 4.220159 5.791280 3.282162 5.392774 4.667482 5.553686 4.986710 4.434103 0.000000 4.311022 3.189315 2.166367 3.679335 1.110751 2.936725 2.188929 3.119229 4.292035 5.652259 3.644726 5.525447 5.013954 5.802680 4.383253 4.477115 1.772840 0.000000 4.131469 2.874011 3.113296 2.184573 2.772815 1.108105 2.177150 4.437696 4.914489 4.945124 5.552672 6.276748 6.771431 7.077564 2.426689 3.085706 3.825578 2.716421 0.000000 4.725060 3.443455 3.932603 2.186555 3.522219 1.106518 2.194346 5.352363 5.718767 5.318018 6.551681 7.111344 7.782759 8.022406 2.590718 2.430433 4.358479 3.885655 1.782194 0.000000 4.363003 3.080279 2.877594 2.786072 2.185673 2.179388 1.108642 4.166106 4.895365 5.375383 5.103415 6.242622 6.388285 6.870828 3.839736 2.752370 2.444969 3.087790 3.089618 2.549911 0.000000 5.307204 3.907930 3.463609 3.525592 2.191829 2.188580 1.106767 4.812682 5.757795 6.403803 5.589824 7.133140 6.980266 7.644633 4.351439 3.902633 2.593998 2.441807 2.542536 2.487186 1.782106 0.000000 2.105734 2.687522 4.031008 2.691042 5.219500 4.223734 5.141337 4.386422 3.422424 1.100936 5.737013 4.203689 6.220120 5.581562 2.328825 2.714975 6.008605 5.796177 4.586700 4.706281 5.159056 6.170283 0.000000 2.128996 3.289484 4.322234 3.894274 5.721603 5.297382 6.080339 4.153783 2.890112 1.106764 5.289943 3.184385 5.439713 4.556929 3.520533 4.238495 6.475070 6.114464 5.392214 5.997860 6.264421 7.110855 1.789750 0.000000 2.125795 3.298285 4.315427 3.920989 5.714350 5.433857 5.965581 4.132130 2.863376 1.106528 5.258856 3.142462 5.398947 4.511790 3.910718 3.828248 6.265017 6.393038 5.867894 6.059169 5.827966 7.064383 1.787378 1.794674 0.000000 4.490563 4.264340 2.986996 5.568455 3.250305 5.628429 4.766208 2.190374 3.466790 5.892812 1.096293 3.978830 2.180070 3.462212 6.311227 6.136549 2.871562 3.342104 5.663720 6.674924 5.062068 5.318107 6.571164 6.260826 6.232912 0.000000 2.891155 4.219622 4.517516 5.475726 6.004987 6.700184 6.883739 3.499340 2.196031 2.938924 3.978412 1.095840 3.465132 2.184267 5.593375 5.773169 6.360018 6.442113 6.863398 7.612665 6.951932 7.924502 4.038211 2.785914 2.742380 5.074614 0.000000 5.280218 5.699260 4.789606 7.184568 5.548093 7.641075 7.011478 3.434635 3.897376 6.365427 2.173392 3.452748 1.095993 2.181154 7.756112 7.684025 5.273894 5.678540 7.668742 8.715653 7.203125 7.704677 7.314360 6.488500 6.445462 2.507960 4.356523 0.000000 4.698047 5.683315 5.347807 7.149965 6.583213 8.056041 7.830410 3.932507 3.412879 5.261089 3.453011 2.171923 2.183870 1.096012 7.480435 7.544867 6.608704 6.868861 8.137203 9.086807 7.942001 8.738690 6.346331 5.159907 5.111337 4.355127 2.509888 2.498419 0.000000 C13H15N 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 0 170.14579999999995 AuxInfo=1/0/N:10,13,7,14,6,11,5,12,4,8,3,9,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3/rA:29NC3C3CCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s1s8;s1;s8;s9;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2839671 0.5452285 0.3900838 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= 6555 NPrTT= 33235 LenC2= 6200 LenP2D= 21322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.44D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -558.129436600630 -558.184298744031 -0.054862143401 -558.330753571311 -0.146454827281 -557.960220131305 0.370533440007 -558.342376762014 -0.382156630709 -558.383457902793 -0.041081140780 -558.383677164382 -0.000219261589 -558.383684633485 -0.000007469103 -558.383690181399 -0.000005547914 -558.383664978811 0.000025202588 -558.383665077222 -0.000000098411 -558.383665119316 -0.000000042094 -558.383665214750 -0.000000095434 -558.383665222768 -0.000000008018 -558.383665222884 -0.000000000116 -558.383665222932 -0.000000000047 -558.383665222926 0.000000000006 -558.383665223 17 5.554124552294e+02 -3.013360110036e+03 1.040982065685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148929. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.67D-15 1.11D-09 XBig12= 3.89D+02 1.25D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.67D-15 1.11D-09 XBig12= 9.40D+01 1.95D+00. 87 vectors produced by pass 2 Test12= 6.67D-15 1.11D-09 XBig12= 4.99D-01 1.03D-01. 87 vectors produced by pass 3 Test12= 6.67D-15 1.11D-09 XBig12= 9.20D-05 1.10D-03. 49 vectors produced by pass 4 Test12= 6.67D-15 1.11D-09 XBig12= 1.47D-08 1.60D-05. 7 vectors produced by pass 5 Test12= 6.67D-15 1.11D-09 XBig12= 1.13D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 6.67D-15 1.11D-09 XBig12= 8.88D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 406 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.145 8.935 155.830 0.050 1.052 79.406 352.355 30.559 313.360 0.535 4.675 131.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1464.100S 2017-07-12T12:03:14.000+02:00 -14.03455 -9.93580 -9.92256 -9.92001 -9.90583 -9.89563 -9.89298 -9.89023 -9.89015 -9.88823 -9.88806 -9.88767 -9.88434 -9.88136 -0.89152 -0.75507 -0.74816 -0.70506 -0.67220 -0.66466 -0.63570 -0.61689 -0.56757 -0.53887 -0.51640 -0.51283 -0.47564 -0.45297 -0.43521 -0.41807 -0.40586 -0.39129 -0.38215 -0.37999 -0.37759 -0.36615 -0.34904 -0.34540 -0.34041 -0.33698 -0.31812 -0.30309 -0.29238 -0.28389 -0.27520 -0.27022 -0.26948 -0.22592 -0.18294 -0.16016 -0.03021 0.00000 0.04075 0.07766 0.08380 0.09006 0.10513 0.10903 0.11719 0.12124 0.13013 0.14012 0.14263 0.14521 0.15865 0.16211 0.16591 0.17110 0.17637 0.18320 0.19226 0.20186 0.20542 0.21184 0.22019 0.22505 0.23894 0.25001 0.25458 0.25857 0.26792 0.27408 0.28696 0.29256 0.29445 0.30350 0.30933 0.31989 0.32969 0.34689 0.35080 0.36226 0.36290 0.37528 0.37949 0.38666 0.39117 0.40045 0.40300 0.40564 0.41180 0.42726 0.43956 0.44266 0.45150 0.45470 0.47406 0.49262 0.50207 0.52148 0.52632 0.54709 0.56716 0.56986 0.59979 0.60589 0.62364 0.63144 0.63591 0.65805 0.66998 0.69871 0.72781 0.76478 0.82758 0.84697 0.87511 0.89575 0.92296 0.93994 0.95418 0.97243 0.97933 0.99591 1.00543 1.02551 1.05133 1.07249 1.09492 1.11495 1.11796 1.13218 1.14477 1.16098 1.17296 1.18118 1.18671 1.19757 1.25588 1.26697 1.29531 1.30950 1.42816 1.44094 1.47811 1.55465 22.33188 22.50702 22.54578 22.57440 22.59615 22.61452 22.62340 22.66486 22.68817 22.69738 22.70569 22.78275 22.84068 31.56155 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.237241 0.202657 0.141212 -0.498266 -0.510433 -0.406763 -0.410844 0.153660 0.208020 -0.666862 -0.422291 -0.363721 -0.253874 -0.235738 0.215382 0.220304 0.215819 0.212102 0.210524 0.204855 0.206390 0.203672 0.243761 0.236162 0.237211 0.230221 0.231291 0.216064 0.216727 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 N C C C C C C C C C C C C C -0.237241 0.202657 0.141212 -0.062581 -0.082512 0.008616 -0.000782 0.153660 0.208020 0.050271 -0.192070 -0.132430 -0.037810 -0.019011 0.00000 7.59411312e-01 8.42490140e-01 2.66180864e-02 1.98145437e+02 8.93525067e+00 1.55830490e+02 4.96072462e-02 1.05214530e+00 7.94058010e+01 -16.6083 -10.6910 -6.2752 -0.0008 0.0004 0.0005 67.6373 78.7942 120.5100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.6134 78.7771 120.5096 135.5469 176.3688 196.2915 255.1541 275.2120 310.0002 321.0829 377.1898 432.8949 459.4634 517.8993 551.3868 561.1914 575.8244 623.0523 630.6172 678.9161 745.6441 756.0857 786.1413 826.4368 828.8510 847.7891 862.7099 909.7684 925.7130 962.3455 965.8881 978.0879 1011.9838 1043.2336 1077.2879 1085.5020 1110.6158 1116.3209 1129.3106 1133.3535 1154.7442 1164.9864 1199.6774 1237.2312 1248.2409 1252.4867 1303.5702 1315.8592 1334.4412 1338.0163 1345.8174 1379.0117 1410.0455 1418.1527 1443.0846 1457.0134 1465.3687 1466.1684 1471.1280 1473.0448 1474.9887 1480.6273 1497.2113 1579.5475 1589.1255 1625.3154 2944.7516 2949.8973 2969.8907 2977.3108 2979.7080 2998.6154 3006.1419 3040.6359 3041.4305 3049.4163 3106.6439 3118.7282 3127.6312 3141.0078 3158.5990 1.1216 3.1225 2.1808 3.0918 2.6517 4.1172 2.7696 2.4100 3.1745 2.5011 4.4436 2.8752 2.6485 3.9515 4.4310 4.5868 3.8494 3.8486 3.2795 4.7400 1.2944 4.0377 3.5302 1.5261 2.6179 1.4898 2.4533 1.4932 1.3861 2.3396 1.2987 4.1751 2.1014 3.2941 1.8272 2.1088 1.5672 1.2966 1.4767 1.1547 1.3662 1.2659 2.4663 1.3008 1.6834 1.3336 1.5179 1.5068 1.6619 1.4438 1.8296 2.5230 4.3889 3.1479 1.5795 1.1466 1.1411 1.2052 1.0915 1.8594 1.2015 2.7825 1.1593 6.6156 7.1555 7.3807 1.0617 1.0642 1.0366 1.0646 1.0693 1.0889 1.0931 1.0990 1.1016 1.1042 1.0968 1.0844 1.0887 1.0951 1.1001 0.0030 0.0114 0.0187 0.0335 0.0486 0.0935 0.1062 0.1075 0.1797 0.1519 0.3725 0.3175 0.3294 0.6245 0.7937 0.8511 0.7520 0.8802 0.7684 1.2872 0.4240 1.3600 1.2854 0.6141 1.0596 0.6309 1.0758 0.7282 0.6998 1.2766 0.7138 2.3533 1.2679 2.1123 1.2494 1.4640 1.1389 0.9520 1.1096 0.8739 1.0734 1.0123 2.0913 1.1732 1.5453 1.2326 1.5197 1.5372 1.7437 1.5229 1.9524 2.8268 5.1413 3.7301 1.9380 1.4342 1.4437 1.5264 1.3918 2.3771 1.5401 3.5940 1.5311 9.7248 10.6465 11.4874 5.4245 5.4561 5.3869 5.5602 5.5936 5.7687 5.8201 5.9864 6.0040 6.0499 6.2369 6.2142 6.2747 6.3655 6.4664 0.4786 0.6226 1.4107 2.4009 4.0873 0.2486 1.1394 0.5341 2.0876 0.3443 1.0345 4.4063 1.0039 2.0694 2.6916 3.9360 0.6051 0.8020 3.9405 1.3610 103.8838 0.5945 0.5731 3.8960 1.6233 0.1940 6.5245 0.7757 2.4569 2.3233 0.0060 2.0705 12.3119 1.3758 0.3371 2.4819 8.3610 0.8853 18.7191 1.0958 4.6823 0.1880 8.0417 6.1905 4.3921 6.5587 5.6910 7.6568 8.7911 4.6741 2.5409 28.8295 34.3519 18.5639 6.7574 6.2301 10.9746 12.7922 14.4969 3.2174 7.0735 57.5927 8.7604 0.1486 6.8187 4.9685 54.3406 45.6383 80.4707 29.4177 20.2665 60.2287 33.2498 82.1189 27.6522 67.4531 11.6159 1.3810 4.4274 41.9476 35.3918 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 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