Gaussian 09 GINC-KIMIK2124 CBGUSER 000030155 EM64L-G09RevD.01 1-May-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 148.12040000000002 0 1 AuxInfo=1/0/N:8,9,10,11,12,5,7,6,3,4,2,1/E:(1,2)(3,4)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s2s5;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18425.inp" -scrdir="/scratch/" chk=000030155.chk nprocshared=8 mem=31GB #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 000030155 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 12 6 7 31 5 8 9 6 10 11 7 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 1.4925 1.498 1.4699 1.4599 1.4622 1.0198 1.5543 1.5559 1.5503 1.5695 1.5446 1.5607 1.5339 1.0996 1.0966 1.0977 1.0978 1.0974 1.0952 1.0968 1.0945 1.0961 1.0951 1.0969 1.0933 1.0946 1.0933 1.0969 1.0963 1.0956 1.0972 1.0942 1.0935 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 4 6 6 7 1 1 1 5 5 8 1 1 1 6 6 10 3 3 3 7 7 13 2 2 2 4 4 15 2 2 2 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 12 12 7 31 31 5 8 9 8 9 9 6 10 11 10 11 11 7 13 14 13 14 14 4 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 32 33 34 33 34 34 120.6605 113.4713 114.2129 111.2678 109.9361 108.5513 115.264 107.783 112.8409 106.4205 106.8001 107.2861 114.3834 112.9674 109.2836 108.0362 105.0275 106.5722 115.7368 109.357 109.9729 107.0651 109.9839 104.0379 113.0755 106.806 110.8417 109.7137 112.1481 103.6915 114.7342 108.9314 108.4554 108.0108 110.2219 106.1369 111.0785 112.792 111.5594 106.1809 107.4111 107.505 112.4832 110.7585 112.0006 106.3852 107.775 107.1251 112.2082 112.0541 110.6631 108.0217 106.8768 106.7237 111.2664 112.4315 111.3371 108.6886 107.3979 105.425 112.3173 112.8248 111.6054 107.2358 108.7769 103.6083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 12 12 12 3 3 3 12 12 12 3 3 3 4 4 4 7 7 7 31 31 31 6 6 6 31 31 31 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 3 3 3 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 5 8 9 5 8 9 6 10 11 6 10 11 32 33 34 32 33 34 4 15 16 4 15 16 5 17 18 5 17 18 7 13 14 7 13 14 7 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 15 16 2 15 16 2 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 17 18 2 17 18 2 17 18 -29.7454 -148.4068 93.3185 -170.7505 70.5881 -47.6866 54.3941 -69.752 171.7929 -164.8674 70.9866 -47.4685 83.3715 -37.9788 -154.162 -60.2231 178.4266 62.2434 -88.4198 150.8038 38.498 151.2922 30.5157 -81.7901 38.0211 -83.1704 161.728 159.1236 37.932 -77.1695 -53.2056 -174.1795 72.1654 66.2109 -54.763 -168.4181 -179.4229 59.6032 -54.0519 170.7146 -70.2133 50.9066 46.5352 165.6072 -73.2728 -67.4995 51.5726 172.6925 61.672 -179.4227 -59.8994 -170.672 -51.7667 67.7566 -56.8928 62.0125 -178.4642 22.1881 141.2989 -104.0362 148.9259 -91.9633 22.7016 -97.6209 21.4899 136.1548 -56.2034 65.5284 -175.485 176.2393 -62.029 56.9576 63.819 -174.4492 -55.4626 -53.9585 68.2265 -173.7274 69.1889 -168.6261 -50.58 -176.3318 -54.1468 63.8993 52.0899 173.7844 -70.6708 174.2902 -64.0153 51.5295 -73.2755 48.4191 163.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 204 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= 6786 NPrTT= 33214 LenC2= 6655 LenP2D= 22947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.80D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00239 0.00241 0.00254 0.00349 0.00483 0.00546 0.00637 0.00765 0.01102 0.02135 0.03037 0.03762 0.04430 0.04564 0.04782 0.05275 0.05313 0.05323 0.05385 0.05413 0.05455 0.05480 0.05539 0.05674 0.05699 0.05929 0.06099 0.06282 0.06847 0.07044 0.07374 0.07950 0.08330 0.09150 0.09203 0.09944 0.10211 0.12084 0.12854 0.13932 0.15035 0.15171 0.15730 0.15872 0.15979 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16079 0.16097 0.16141 0.16295 0.16381 0.16760 0.17205 0.19210 0.23677 0.24689 0.26548 0.26961 0.27490 0.27558 0.27873 0.28510 0.28658 0.31242 0.33205 0.33647 0.33869 0.33948 0.33997 0.34006 0.34012 0.34033 0.34055 0.34066 0.34104 0.34146 0.34192 0.34232 0.34278 0.34311 0.34389 0.34435 0.34524 0.34681 0.34928 0.35228 0.36296 0.37497 0.42921 0.44280 RFO step: Lambda=-3.89761000D-07. 1 2 3 0.00129461 0.00000144 0.00000000 0.00000152 0.00000083 0.00000083 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.84948 2.83236 2.78978 2.75959 2.77924 1.93282 2.94148 2.94798 2.96133 3.01703 2.95620 2.94516 2.91262 2.09242 2.08983 2.08869 2.11254 2.11872 2.09259 2.09168 2.08813 2.08337 2.08729 2.09161 2.08825 2.09033 2.08841 2.09286 2.08842 2.08557 2.08876 2.11410 2.08172 2.08493 2.14481 1.98059 2.00316 2.01632 2.00648 1.99990 1.96907 1.89144 1.96787 1.87764 1.85934 1.89536 1.96741 1.98144 1.89469 1.88645 1.84732 1.87991 2.04029 1.86594 1.91416 1.87906 1.91077 1.84269 2.00663 1.88434 1.95937 1.86902 1.89077 1.84469 1.93183 1.96920 1.90950 1.86504 1.92337 1.86335 1.92917 1.95979 1.91104 1.86920 1.90713 1.88619 1.94411 1.92775 1.94252 1.87580 1.88407 1.88715 1.93582 1.94613 1.93493 1.88677 1.87964 1.87797 1.91851 1.97154 1.90665 1.90149 1.89571 1.86801 2.00208 1.91413 1.94015 1.86811 1.87771 1.85459 -0.48162 -2.55881 1.62578 -3.02249 1.18350 -0.91509 0.96156 -1.19092 3.00229 -2.78773 1.34298 -0.74700 1.56335 -0.53911 -2.58482 -1.02817 -3.13063 1.10685 -1.48755 2.71075 0.68437 2.40523 0.32035 -1.70603 0.62982 -1.45912 2.75258 3.02306 0.93411 -1.13737 -1.04413 3.13327 1.14353 1.04106 -1.06473 -3.05446 3.07079 0.96500 -1.02473 2.96867 -1.22841 0.86681 0.83466 2.92077 -1.26719 -1.17129 0.91482 3.01004 0.98464 3.06784 -1.11892 -3.12954 -1.04635 1.05007 -1.11170 0.97150 3.06792 0.31362 2.40699 -1.89394 2.51804 -1.67179 0.31048 -1.75501 0.33835 2.32061 -0.96595 1.13785 -3.05329 3.12105 -1.05834 1.03371 1.13241 -3.04697 -0.95493 -0.97492 1.15287 -3.05341 1.14138 -3.01401 -0.93711 -3.12720 -0.99941 1.07750 0.99596 -3.13678 -1.11861 3.09480 -1.03794 0.98023 -1.19340 0.95704 2.97522 0.00011 -0.00009 0.00001 0.00000 0.00009 0.00001 0.00002 -0.00002 -0.00008 0.00002 0.00000 -0.00004 0.00001 0.00001 -0.00004 -0.00002 -0.00009 -0.00007 -0.00007 -0.00002 0.00000 -0.00004 -0.00003 -0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00005 0.00003 -0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00006 -0.00004 0.00004 0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00005 -0.00005 0.00002 0.00001 0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00004 -0.00005 0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00006 0.00003 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00002 0.00000 -0.00005 -0.00005 -0.00003 0.00001 0.00002 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00005 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00010 -0.00003 0.00007 -0.00006 -0.00006 0.00008 -0.00008 -0.00007 0.00000 0.00007 -0.00005 -0.00011 -0.00001 -0.00007 0.00000 -0.00010 -0.00006 -0.00003 -0.00003 -0.00006 -0.00005 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00005 -0.00003 0.00002 -0.00004 -0.00005 -0.00004 0.00001 -0.00023 0.00005 -0.00003 -0.00007 -0.00005 0.00005 -0.00014 0.00011 -0.00006 0.00010 -0.00004 -0.00012 -0.00018 0.00019 0.00004 0.00013 0.00006 0.00016 -0.00008 -0.00007 -0.00009 0.00002 0.00000 0.00011 -0.00003 -0.00007 -0.00007 0.00006 -0.00019 -0.00007 0.00012 -0.00008 0.00012 0.00011 -0.00008 -0.00001 -0.00003 0.00006 0.00015 -0.00006 -0.00003 -0.00003 -0.00012 0.00006 0.00003 0.00009 -0.00003 0.00002 -0.00004 -0.00004 0.00003 0.00005 0.00000 -0.00008 -0.00001 0.00003 0.00003 0.00004 -0.00005 -0.00003 -0.00005 0.00004 -0.00004 0.00015 -0.00007 -0.00020 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0.00081 0.00072 -0.00145 -0.00146 -0.00102 -0.00103 -0.00104 -0.00060 -0.00105 -0.00106 -0.00062 2.85001 2.83248 2.78993 2.75975 2.77941 1.93285 2.94156 2.94783 2.96116 3.01699 2.95620 2.94513 2.91268 2.09245 2.08971 2.08862 2.11224 2.11857 2.09240 2.09161 2.08809 2.08324 2.08718 2.09148 2.08826 2.09026 2.08840 2.09278 2.08837 2.08549 2.08872 2.11418 2.08169 2.08472 2.14474 1.98019 2.00296 2.01610 2.00612 1.99989 1.96904 1.89123 1.96749 1.87819 1.85892 1.89593 1.96724 1.98098 1.89453 1.88664 1.84764 1.88028 2.04052 1.86604 1.91383 1.87924 1.91063 1.84265 2.00647 1.88433 1.95917 1.86914 1.89082 1.84494 1.93177 1.96920 1.90909 1.86509 1.92356 1.86362 1.92921 1.95970 1.91077 1.86928 1.90752 1.88605 1.94430 1.92745 1.94219 1.87592 1.88418 1.88737 1.93558 1.94597 1.93500 1.88673 1.87975 1.87824 1.91822 1.97162 1.90670 1.90167 1.89584 1.86788 2.00219 1.91402 1.93989 1.86826 1.87760 1.85484 -0.48160 -2.55932 1.62494 -3.02123 1.18424 -0.91469 0.96229 -1.18993 3.00321 -2.78831 1.34264 -0.74740 1.55990 -0.54276 -2.58854 -1.03053 -3.13319 1.10421 -1.48817 2.71010 0.68353 2.40532 0.32041 -1.70616 0.63168 -1.45728 2.75436 3.02405 0.93509 -1.13645 -1.04395 3.13299 1.14341 1.04133 -1.06492 -3.05449 3.07178 0.96553 -1.02404 2.97003 -1.22698 0.86784 0.83585 2.92203 -1.26634 -1.17018 0.91600 3.01082 0.98428 3.06757 -1.11934 -3.13049 -1.04720 1.04908 -1.11195 0.97134 3.06762 0.31263 2.40595 -1.89459 2.51646 -1.67341 0.30924 -1.75592 0.33740 2.32005 -0.96733 1.13616 -3.05470 3.12009 -1.05961 1.03272 1.13081 -3.04889 -0.95656 -0.97462 1.15325 -3.05312 1.14157 -3.01374 -0.93693 -3.12647 -0.99859 1.07822 0.99451 -3.13824 -1.11963 3.09378 -1.03898 0.97964 -1.19445 0.95598 2.97460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000028 0.005642 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.672625e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 12 6 7 31 5 8 9 6 10 11 7 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 1.5079 1.4988 1.4763 1.4603 1.4707 1.0228 1.5566 1.56 1.5671 1.5965 1.5644 1.5585 1.5413 1.1073 1.1059 1.1053 1.1179 1.1212 1.1074 1.1069 1.105 1.1025 1.1045 1.1068 1.1051 1.1062 1.1051 1.1075 1.1051 1.1036 1.1053 1.1187 1.1016 1.1033 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 4 6 6 7 1 1 1 5 5 8 1 1 1 6 6 10 3 3 3 7 7 13 2 2 2 4 4 15 2 2 2 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 12 12 7 31 31 5 8 9 8 9 9 6 10 11 10 11 11 7 13 14 13 14 14 4 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 32 33 34 33 34 34 122.8887 113.4794 114.7724 115.5265 114.963 114.5858 112.8192 108.3713 112.7509 107.581 106.5325 108.5959 112.7243 113.5284 108.5577 108.0856 105.8437 107.7109 116.8999 106.9104 109.6735 107.6624 109.4788 105.5784 114.9717 107.9649 112.2634 107.0869 108.3329 105.6927 110.6858 112.8269 109.4061 106.8588 110.2009 106.762 110.5332 112.2876 109.4943 107.0973 109.2707 108.0706 111.3894 110.4517 111.2981 107.4752 107.949 108.1258 110.9145 111.5053 110.8634 108.104 107.6953 107.5995 109.9226 112.9607 109.2433 108.9474 108.616 107.0293 114.7105 109.6717 111.1621 107.0346 107.5847 106.2605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 12 12 12 3 3 3 12 12 12 3 3 3 4 4 4 7 7 7 31 31 31 6 6 6 31 31 31 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 3 3 3 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 5 8 9 5 8 9 6 10 11 6 10 11 32 33 34 32 33 34 4 15 16 4 15 16 5 17 18 5 17 18 7 13 14 7 13 14 7 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 15 16 2 15 16 2 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 17 18 2 17 18 2 17 -27.5946 -146.6092 93.1502 -173.1757 67.8097 -52.431 55.0935 -68.2345 172.0187 -159.7251 76.9469 -42.8 89.5735 -30.889 -148.099 -58.9095 -179.3721 63.4179 -85.2305 155.3147 39.2118 137.8093 18.3545 -97.7484 36.086 -83.6017 157.711 173.2083 53.5206 -65.1667 -59.8243 179.5229 65.5195 59.6483 -61.0046 -175.0079 175.9433 55.2905 -58.7129 170.0921 -70.3828 49.6648 47.8227 167.3478 -72.6046 -67.11 52.4152 172.4627 56.4159 175.7742 -64.1097 -179.3097 -59.9514 60.1648 -63.6957 55.6626 175.7788 17.9691 137.9101 -108.5147 144.2728 -95.7862 17.789 -100.5548 19.3861 132.9614 -55.345 65.1941 -174.9407 178.8228 -60.6382 59.2271 64.8825 -174.5785 -54.7132 -55.859 66.0546 -174.9475 65.3963 -172.6901 -53.6923 -179.1753 -57.2617 61.7361 57.0644 -179.7243 -64.0915 177.3192 -59.4695 56.1633 -68.3768 54.8345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:8,9,10,11,12,5,7,6,3,4,2,1/E:(1,2)(3,4)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s2s5;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.808999 0.000000 1.492500 3.065150 0.000000 1.498006 2.528062 2.598431 0.000000 2.573633 2.523430 1.554313 3.002682 0.000000 2.578518 1.459950 3.163204 1.569529 2.782274 0.000000 3.108319 1.462152 2.615238 3.259080 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0.000000 2.118455 4.703791 2.553163 3.446384 4.084586 4.672901 4.829800 2.569925 2.883354 4.183656 3.850236 1.101599 4.645794 4.585320 5.380340 5.327214 5.891737 4.884076 3.555757 2.007856 2.956631 2.329303 3.697895 3.572448 3.887246 4.519546 5.182760 3.862811 3.632168 4.938940 5.540477 1.785259 0.000000 2.138386 4.422602 3.393364 2.814356 4.660466 4.131326 5.072389 3.732185 4.062448 3.747305 2.498988 1.103297 5.510121 4.972347 4.509075 4.973172 6.126611 5.287444 4.829145 3.491440 3.693187 3.717744 5.049995 4.425415 3.485166 4.472325 4.494077 2.426955 2.131892 3.573127 5.107851 1.792939 1.763920 0.000000 1.0923464 0.9397475 0.6985145 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= 163 163 163 163 163 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 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= 6786 NPrTT= 33214 LenC2= 6642 LenP2D= 22900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.87D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -502.651664458095 -502.748988811149 -0.097324353054 -502.993934085276 -0.244945274127 -502.998808962778 -0.004874877502 -503.003079261385 -0.004270298607 -503.003151376422 -0.000072115037 -503.003159257802 -0.000007881380 -503.003522681855 -0.000363424054 -503.003523092797 -0.000000410942 -503.003523141553 -0.000000048755 -503.003523225310 -0.000000083758 -503.003523226177 -0.000000000867 -503.003523226342 -0.000000000165 -503.003523226328 0.000000000014 -503.003523226 14 5.007887154663e+02 -2.850971388930e+03 1.005938823353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884797. IVT= 101602 IEndB= 101602 NGot= 4160749568 MDV= 4069110752 LenX= 4069110752 LenY= 4069083415 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.30805182e-02 2.53737395e-01 -4.93969376e-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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004434501 0.010533121 0.001534500 0.004215678 -0.003221947 0.002898275 -0.015218377 -0.000264585 0.005739183 0.011945684 -0.004287512 0.002403693 0.011272769 0.000286860 0.003534155 0.000896076 0.002336145 0.008738906 -0.010826666 0.002758472 0.003534140 -0.001740412 0.002270687 0.002526557 -0.002791110 -0.001487487 -0.004367927 0.002178993 0.001224614 -0.005518216 -0.002086349 -0.003405296 0.001902739 0.001521783 0.004427055 0.004465598 -0.005179920 -0.002786005 0.001845624 0.006149627 -0.000839505 -0.004939758 0.006585302 -0.003936347 0.002383645 -0.003355050 -0.002470704 -0.014380385 -0.005624418 0.009311435 -0.011545604 -0.006441734 -0.000423194 0.005454227 -0.005885329 0.001974774 -0.004036678 0.000633684 -0.007094082 0.002267375 0.004875804 0.002509604 0.001917301 0.000736297 -0.005128186 0.003614151 -0.006010428 0.002758146 -0.001614526 0.005434163 -0.000408620 -0.005464829 -0.000255674 -0.007128429 0.001287928 -0.006035427 0.002048414 -0.004561992 0.006345461 0.002405068 -0.002033482 -0.003426423 0.002079090 0.004728721 -0.000525850 -0.006321220 0.001154348 0.002147838 0.004161665 -0.004763032 0.004064029 0.006133835 0.007385704 0.003777087 -0.012143492 -0.007554810 -0.008638282 0.002850170 -0.000421218 0.006826673 0.001277455 0.001885688 0.015218377 0.005291745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.012365182017 -503.012396264041 -0.000031082024 -503.012396218579 0.000000045462 -503.012396396492 -0.000000177912 -503.012396398778 -0.000000002286 -503.012396399171 -0.000000000393 -503.012396399195 -0.000000000024 -503.012396399184 0.000000000011 -503.012396399 8 5.002574766370e+02 -2.839674882129e+03 1.000661575478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884797. IVT= 101602 IEndB= 101602 NGot= 4160749568 MDV= 4069110752 LenX= 4069110752 LenY= 4069083415 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.963342 -13.961762 -9.927771 -9.925708 -9.908698 -9.906364 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0.704341 0.754817 0.791702 0.820634 0.852735 0.859074 0.912880 0.932090 0.937865 0.948116 0.979473 0.991397 1.005935 1.019873 1.035719 1.050304 1.067036 1.074448 1.088701 1.106085 1.119019 1.138314 1.158462 1.162130 1.172615 1.188730 1.190702 1.216974 1.223573 1.246959 1.259209 1.270816 1.303606 1.319316 1.356313 1.382620 1.416391 1.455436 1.567585 1.612949 22.481640 22.545040 22.594180 22.621365 22.648074 22.660537 22.664137 22.670756 22.698185 22.713506 31.522314 31.593566 22.049010 22.049560 15.962695 15.962641 15.959017 15.958378 15.957438 15.956200 15.956088 15.955727 15.955961 15.955885 1.626835 1.793709 1.370574 1.484057 1.458067 1.307791 1.354214 1.383279 1.483200 1.474141 1.383933 1.381294 1.121942 1.080633 1.051809 1.072988 1.182054 1.004439 1.100566 1.054979 1.126892 1.076415 1.116881 1.072666 1.103793 1.091481 1.197587 1.141465 1.300311 1.214405 1.243955 1.395683 1.384087 1.367662 1.637442 1.808909 1.187267 1.098767 1.276397 1.131278 1.169142 1.209366 1.330911 1.140920 1.184377 1.147291 1.072352 1.161489 1.129912 1.204914 1.152093 1.189970 1.270525 1.174642 1.097139 0.976461 1.098188 1.117640 1.219504 1.056315 1.341078 1.294302 1.251451 1.469517 1.496066 1.557099 1.354001 1.412133 1.452812 1.439567 1.649481 1.304489 1.633244 1.348341 1.736700 1.957056 1.844335 1.556066 1.910968 1.512758 2.073051 1.960783 2.230658 2.243780 2.104386 2.766485 2.014622 2.356155 2.597189 2.159016 1.762125 2.023324 1.864662 1.876646 1.857446 1.979909 2.021009 1.931446 1.942035 1.956998 2.231684 2.283298 2.407096 2.377711 2.722463 2.652087 2.915963 3.018649 3.090097 3.019529 3.105406 2.874098 3.085665 2.856593 2.713081 3.060381 2.706204 2.602291 2.619672 2.701902 2.592825 2.632755 2.708531 2.683004 2.681240 2.655632 2.660775 2.877053 2.700249 2.869348 2.783537 2.677340 2.733802 2.945555 2.910410 2.832880 3.210388 3.105966 4.181810 3.463095 57.411634 57.413258 57.397992 57.398002 57.389525 57.383832 57.388089 57.398383 57.393068 57.393733 80.073220 80.068950 5.002574766370D+02 PT1544.200S Mon May 1 21:47:45 2017 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.158184 -0.234290 0.378367 0.431769 -0.474924 -0.522878 -0.485584 -0.765371 -0.754853 -0.778459 -0.807446 -0.700795 0.219277 0.214084 0.220340 0.200975 0.189915 0.233100 0.200539 0.203056 0.260626 0.226514 0.211117 0.230328 0.218354 0.215734 0.215250 0.252567 0.224273 0.207358 0.256881 0.199986 0.224076 0.248295 0.00000 -9.90636 -9.89313 -9.88515 -9.87058 -9.87012 -9.86991 -9.86573 -0.82479 -0.79633 -0.72169 -0.67578 -0.64308 -0.60859 -0.60219 -0.59889 -0.57664 -0.53246 -0.49702 -0.45212 -0.44675 -0.41470 -0.39986 -0.39506 -0.38353 -0.37724 -0.36015 -0.35715 -0.34340 -0.34001 -0.33258 -0.33015 -0.32056 -0.31693 -0.30586 -0.30194 -0.29599 -0.29429 -0.28568 -0.26762 -0.26448 -0.25931 -0.14955 -0.12809 0.06628 0.07335 0.09910 0.10339 0.10721 0.10926 0.11804 0.12169 0.12608 0.12933 0.13511 0.14258 0.14629 0.15105 0.15459 0.15697 0.16663 0.17135 0.17686 0.17948 0.18336 0.19445 0.19847 0.20393 0.21255 0.21878 0.22747 0.23296 0.23641 0.25452 0.26313 0.26511 0.27825 0.29003 0.29379 0.30461 0.31415 0.32258 0.33258 0.33950 0.34986 0.35302 0.36621 0.38660 0.38895 0.39460 0.40225 0.41853 0.42031 0.43062 0.43191 0.44104 0.45417 0.46179 0.47698 0.49555 0.51444 0.52840 0.54756 0.55674 0.56457 0.58851 0.62656 0.64853 0.70434 0.75482 0.79170 0.82063 0.85274 0.85907 0.91288 0.93209 0.93787 0.94812 0.97947 0.99140 1.00593 1.01987 1.03572 1.05030 1.06704 1.07445 1.08870 1.10608 1.11902 1.13831 1.15846 1.16213 1.17261 1.18873 1.19070 1.21697 1.22357 1.24696 1.25921 1.27082 1.30361 1.31932 1.35631 1.38262 1.41639 1.45544 1.56758 1.61295 22.48164 22.54504 22.59418 22.62137 22.64807 22.66054 22.66414 22.67076 22.69819 22.71351 31.52231 31.59357 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 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5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|14 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15926 0.83107 0.81053 0.77279 0.88170 0.99059 1.16379 0.06030 0.14628 0.34285 1.15923 0.83119 0.82417 0.72244 0.90832 1.06878 1.10054 0.06557 0.27164 0.31977 1.17449 0.81403 0.73554 0.46894 0.78772 0.86509 0.85724 -0.03141 0.01002 -0.03387 1.17451 0.81399 0.73820 0.45357 0.79792 0.85621 0.84848 -0.02167 -0.02005 -0.05073 1.17430 0.81408 0.72428 0.64507 0.91846 0.85343 0.88809 0.21575 0.04943 0.16731 1.17437 0.81414 0.72938 0.67629 0.87563 0.85386 0.88687 0.16232 0.11958 0.20092 1.17434 0.81423 0.72960 0.63804 0.81900 0.89966 0.90656 0.10008 0.17063 0.18535 1.17427 0.81422 0.72528 0.70907 0.89248 0.91774 0.89026 0.20648 0.23509 0.18587 1.17428 0.81422 0.72437 0.71211 0.90804 0.89852 0.89310 0.20534 0.19414 0.20152 1.17428 0.81423 0.72462 0.70547 0.91043 0.91078 0.87692 0.22692 0.24055 0.16819 1.17427 0.81420 0.72491 0.71985 0.87706 0.91883 0.90497 0.19581 0.24946 0.21757 1.17426 0.81432 0.72978 0.71368 0.95034 0.81849 0.91417 0.23450 0.11603 0.21194 0.51340 0.28136 0.51749 0.26715 0.51864 0.26805 0.51629 0.28870 0.51422 0.30342 0.51794 0.26177 0.51152 0.28920 0.51398 0.28605 0.50944 0.23545 0.51353 0.26228 0.51051 0.28513 0.51323 0.26653 0.51116 0.27489 0.51404 0.27731 0.51057 0.27997 0.50887 0.24881 0.51481 0.25722 0.51303 0.28234 0.50813 0.22878 0.51222 0.29923 0.51655 0.26662 0.51664 0.24015 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.159171 -0.271648 0.352194 0.409550 -0.450204 -0.493368 -0.437496 -0.750768 -0.725635 -0.752385 -0.796933 -0.677510 0.205242 0.215365 0.213310 0.195011 0.182360 0.220284 0.199287 0.199971 0.255116 0.224188 0.204359 0.220236 0.213951 0.208646 0.209452 0.242326 0.227963 0.204627 0.263090 0.188550 0.216827 0.243215 0.00000 5.37955913e-02 2.56564093e-01 -2.52602182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1367 0.6521 -0.6421 0.9253 -75.1653 -73.0519 -79.6164 0.8293 0.5768 -0.4780 0.7792 2.8927 -3.6718 0.8293 0.5768 -0.4780 1.6779 20.6584 9.6011 4.1471 9.3415 3.0547 0.2568 4.9862 12.4066 2.2755 -1263.1311 -972.4864 -526.9421 12.3680 10.0666 19.1943 23.3490 11.5102 1.5392 -377.1653 -306.0071 -250.7300 0.5619 4.2111 3.2654 0 -503.0123964 4.733E-9 4.761E-5 0.5792959,2.150621,-2.7299168,0.6165815,0.4288201,-0.3553548 C01 [X(C10H22N2)] 0.0537956 0.2565641 -0.2526022 @ 0.000156935 -0.000013995 -0.000006183 0.000004832 -0.000062378 0.000062933 -0.000274533 0.000038651 -0.000020910 0.000069362 0.000024364 0.000014423 0.000001567 0.000000968 -0.000041465 0.000062650 0.000090426 -0.000074907 -0.000134252 0.000090901 -0.000084225 0.000008695 0.000013848 0.000042206 0.000041444 -0.000018431 -0.000011918 -0.000007430 -0.000011985 -0.000060450 -0.000039779 -0.000025485 0.000051154 -0.000001099 -0.000035127 0.000048292 0.000000214 -0.000008250 -0.000021847 -0.000029665 -0.000002589 0.000038875 -0.000028364 -0.000003232 0.000027176 0.000003444 -0.000020474 0.000091871 0.000023600 -0.000054470 0.000053467 0.000066931 -0.000017440 -0.000014147 0.000007804 -0.000035469 0.000001627 0.000012627 -0.000014029 -0.000001636 0.000012768 -0.000052411 -0.000032341 0.000011537 0.000027258 -0.000029600 0.000039351 0.000013907 0.000038018 0.000031922 0.000028975 0.000002249 -0.000005976 0.000032839 0.000016580 -0.000027962 -0.000007196 0.000018423 -0.000025414 -0.000000354 0.000013280 -0.000022044 -0.000002714 -0.000018677 0.000002455 0.000016434 -0.000012429 -0.000011398 -0.000010126 -0.000003325 0.000014763 0.000005231 -0.000003809 0.000007850 -0.000002165 -0.000015319 0.000010034 0.000012027 -0.000014554 0.000017127 0.000002491 -0.000052831 148.12040000000002 AuxInfo=1/0/N:8,9,10,11,12,5,7,6,3,4,2,1/E:(1,2)(3,4)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s2s5;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000030155 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:8,9,10,11,12,5,7,6,3,4,2,1/E:(1,2)(3,4)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s2s5;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19569.inp" -scrdir="/scratch/" chk=000030155-Freq.chk nprocshared=8 mem=31GB #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 000030155 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000431 0.000089 0.028241 0.007358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.295266e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.7434786074 164 376 164 48 48 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 0 148.12040000000002 AuxInfo=1/0/N:8,9,10,11,12,5,7,6,3,4,2,1/E:(1,2)(3,4)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s2s5;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824433 0.000000 1.507880 3.064095 0.000000 1.498819 2.578760 2.640947 0.000000 2.552864 2.477906 1.556562 2.999990 0.000000 2.577629 1.460315 3.201289 1.596542 2.781669 0.000000 3.155730 1.470708 2.639952 3.346479 1.541291 2.479216 0.000000 2.487985 3.637616 1.560002 3.847446 2.514640 4.260705 3.075916 0.000000 2.560672 4.498556 1.567070 3.527647 2.503360 4.348143 3.943943 2.539381 0.000000 2.562358 3.800379 3.312041 1.564355 3.545089 2.558676 4.284540 4.782598 3.548802 0.000000 2.482393 3.418971 3.925304 1.558510 4.464362 2.517248 4.541003 4.841539 4.819270 2.521814 0.000000 1.476288 4.196310 2.495383 2.506029 3.877936 3.891553 4.569474 3.034373 2.972708 3.240920 2.811300 0.000000 3.473789 3.413335 2.156752 4.072678 1.107263 3.852133 2.153419 2.707077 2.640133 4.462486 5.546938 4.644863 0.000000 2.852212 2.797445 2.192012 2.821633 1.105889 2.570321 2.176080 3.484505 2.712201 2.919989 4.365167 4.174462 1.762588 0.000000 3.383290 2.085630 4.232723 2.192622 3.874251 1.105288 3.366252 5.203764 5.380536 3.072081 2.425518 4.508917 4.932485 3.629968 0.000000 3.218000 2.149239 3.509971 2.218428 2.731269 1.117907 2.653750 4.749066 4.388287 2.501132 3.343173 4.564117 3.672084 2.127505 1.771945 0.000000 4.151100 2.167816 3.558875 4.116761 2.152893 2.987790 1.121179 4.059365 4.652802 4.824180 5.340783 5.598543 2.442307 2.438422 3.756577 2.800247 0.000000 3.585115 2.114580 2.941467 4.096876 2.186442 3.386006 1.107352 2.775797 4.297644 5.184423 5.151240 4.839334 2.465361 3.091824 4.188011 3.726589 1.788682 0.000000 3.452240 4.164186 2.206822 4.707248 2.656973 4.915093 3.232913 1.106871 2.841705 5.510235 5.834282 4.076609 2.385992 3.679127 5.913550 5.235660 4.013631 2.773253 0.000000 2.852097 4.557341 2.227582 4.339286 3.493797 5.045042 4.152378 1.104990 2.746515 5.204805 5.136383 2.826928 3.659203 4.357805 5.931940 5.595357 5.155633 3.843593 1.779137 0.000000 2.641560 3.153913 2.190188 3.849955 2.847912 4.035137 2.831983 1.102470 3.498567 5.063866 4.633776 3.285289 3.221419 3.859182 4.843538 4.702808 3.879732 2.321336 1.801686 1.786672 0.000000 2.815530 5.213017 2.222221 3.930564 3.489325 5.023106 4.822053 2.825613 1.104546 3.959115 4.967593 2.637700 3.667879 3.742319 5.976267 5.205732 5.633796 5.071714 3.272771 2.583235 3.793036 0.000000 3.510222 5.038741 2.211992 4.493434 2.738033 5.085285 4.182247 2.746019 1.106834 4.511104 5.848270 3.975805 2.400294 3.055187 6.166105 5.018086 4.747826 4.397652 2.598314 2.995329 3.793165 1.783073 0.000000 2.872975 4.685156 2.221450 3.386190 2.751874 4.220260 4.238355 3.516145 1.105057 2.938279 4.731872 3.364336 2.991499 2.493598 5.208708 4.045617 4.796113 4.826630 3.828534 3.799715 4.369772 1.787028 1.790884 0.000000 2.807556 4.684148 3.619537 2.214998 4.216510 3.540186 5.124201 5.013283 3.527677 1.106155 2.809031 2.961047 5.049056 3.697600 4.013507 3.594699 5.759556 5.923781 5.795698 5.209028 5.409815 3.642069 4.559199 2.904481 0.000000 2.890285 3.891780 3.109539 2.221729 3.043978 2.811942 4.009650 4.666211 3.107248 1.105141 3.503135 3.756425 3.796221 2.206221 3.545070 2.385724 4.392549 4.959841 5.199761 5.191451 5.093746 3.741675 3.901666 2.313007 1.790155 0.000000 3.511617 4.213250 4.336182 2.215352 4.358837 2.791278 4.878877 5.788795 4.629450 1.107493 2.723792 4.174363 5.293911 3.615955 2.946242 2.592082 5.271285 5.853801 6.510635 6.255508 5.966226 5.056196 5.552279 3.946352 1.787413 1.785503 0.000000 2.694362 3.236023 4.105445 2.196385 4.667619 2.780502 4.467742 4.693687 5.233904 3.494207 1.105146 2.994023 5.733911 4.798294 2.603722 3.809612 5.341652 4.881155 5.712111 4.977702 4.254856 5.358995 6.200889 5.353245 3.814081 4.371142 3.756897 0.000000 2.821511 4.411945 4.297684 2.233590 5.106803 3.516815 5.408250 5.183994 4.926053 2.773331 1.103635 2.575873 6.134058 4.999392 3.500431 4.239461 6.260083 5.971105 6.224910 5.260513 5.105837 4.844780 6.013550 4.820411 2.608957 3.825397 3.032340 1.797614 0.000000 3.438187 3.781055 4.782738 2.187739 5.064324 2.667068 5.014928 5.799074 5.642137 2.755125 1.105324 3.881203 6.164098 4.788808 2.171116 3.324182 5.646145 5.737781 6.737515 6.180363 5.560031 5.880925 6.652904 5.398581 3.181375 3.748480 2.493742 1.795267 1.776024 0.000000 3.748577 1.022805 4.048423 3.395195 3.400677 2.106978 2.112064 4.437965 5.509455 4.629052 3.933399 5.037101 4.233123 3.705396 2.258399 2.747797 2.494919 2.503293 4.910706 5.350189 3.780493 6.210840 6.011340 5.703009 5.543892 4.779658 4.879601 3.574306 4.988804 4.126087 0.000000 2.193586 4.963661 3.065996 2.841053 4.394607 4.388443 5.301331 3.854922 3.022983 3.015779 3.125120 1.118734 5.114209 4.462526 4.980195 4.883974 6.245397 5.703193 4.797442 3.585015 4.286438 2.517372 4.079129 3.138560 2.377913 3.543764 3.926624 3.612481 2.601688 4.063252 5.847697 0.000000 2.118456 4.703791 2.553163 3.446384 4.084586 4.672901 4.829801 2.569925 2.883353 4.183656 3.850237 1.101599 4.645794 4.585320 5.380341 5.327214 5.891737 4.884077 3.555757 2.007856 2.956632 2.329303 3.697894 3.572447 3.887246 4.519545 5.182759 3.862811 3.632168 4.938941 5.540477 1.785258 0.000000 2.138387 4.422602 3.393364 2.814356 4.660466 4.131326 5.072390 3.732186 4.062448 3.747304 2.498988 1.103297 5.510121 4.972347 4.509075 4.973172 6.126611 5.287445 4.829145 3.491440 3.693187 3.717744 5.049994 4.425415 3.485165 4.472324 4.494076 2.426954 2.131891 3.573127 5.107851 1.792938 1.763921 0.000000 C10H22N2 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 0 148.12040000000002 AuxInfo=1/0/N:8,9,10,11,12,5,7,6,3,4,2,1/E:(1,2)(3,4)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s2s5;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0923465 0.9397476 0.6985146 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= 6786 NPrTT= 33214 LenC2= 6642 LenP2D= 22900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.87D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -502.676290557071 -502.767191553133 -0.090900996062 -503.002723656995 -0.235532103862 -503.007597118841 -0.004873461846 -503.011996237253 -0.004399118412 -503.012064924622 -0.000068687369 -503.012072735967 -0.000007811345 -503.012409080846 -0.000336344879 -503.012409487367 -0.000000406521 -503.012409550568 -0.000000063201 -503.012409636569 -0.000000086001 -503.012409637573 -0.000000001004 -503.012409637773 -0.000000000200 -503.012409637795 -0.000000000022 -503.012409638 14 5.002573479495e+02 -2.839674881315e+03 1.000661645121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885077. IVT= 101882 IEndB= 101882 NGot= 4160749568 MDV= 4069110472 LenX= 4069110472 LenY= 4069083135 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= 13530 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= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93792978. 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= 13530 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= 5.57D-15 1.00D-09 XBig12= 1.13D+02 1.81D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.57D-15 1.00D-09 XBig12= 7.47D+00 2.65D-01. 102 vectors produced by pass 2 Test12= 5.57D-15 1.00D-09 XBig12= 8.69D-03 6.74D-03. 102 vectors produced by pass 3 Test12= 5.57D-15 1.00D-09 XBig12= 1.45D-06 1.06D-04. 39 vectors produced by pass 4 Test12= 5.57D-15 1.00D-09 XBig12= 5.63D-11 5.01D-07. 3 vectors produced by pass 5 Test12= 5.57D-15 1.00D-09 XBig12= 1.93D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 450 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.788 1.208 120.761 -0.416 -0.335 108.458 202.038 1.918 187.117 -1.078 0.334 182.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1328.300S Mon May 1 21:50:42 2017 -13.96334 -13.96176 -9.92777 -9.92571 -9.90870 -9.90637 -9.89313 -9.88516 -9.87058 -9.87011 -9.86991 -9.86573 -0.82480 -0.79634 -0.72169 -0.67578 -0.64308 -0.60859 -0.60219 -0.59889 -0.57664 -0.53246 -0.49702 -0.45212 -0.44675 -0.41469 -0.39986 -0.39506 -0.38353 -0.37724 -0.36015 -0.35715 -0.34340 -0.34001 -0.33258 -0.33015 -0.32056 -0.31693 -0.30586 -0.30194 -0.29599 -0.29429 -0.28568 -0.26761 -0.26448 -0.25931 -0.14954 -0.12808 0.06628 0.07335 0.09910 0.10339 0.10721 0.10926 0.11804 0.12168 0.12608 0.12933 0.13511 0.14258 0.14629 0.15106 0.15459 0.15697 0.16664 0.17135 0.17686 0.17948 0.18337 0.19445 0.19847 0.20392 0.21255 0.21878 0.22747 0.23296 0.23641 0.25452 0.26313 0.26511 0.27825 0.29003 0.29378 0.30461 0.31415 0.32259 0.33259 0.33950 0.34986 0.35302 0.36621 0.38659 0.38895 0.39460 0.40225 0.41852 0.42031 0.43063 0.43191 0.44104 0.45417 0.46179 0.47698 0.49556 0.51444 0.52839 0.54756 0.55674 0.56458 0.58849 0.62653 0.64853 0.70434 0.75481 0.79168 0.82062 0.85273 0.85906 0.91287 0.93208 0.93786 0.94811 0.97947 0.99139 1.00594 1.01988 1.03571 1.05030 1.06704 1.07445 1.08870 1.10608 1.11903 1.13831 1.15845 1.16213 1.17261 1.18873 1.19070 1.21696 1.22357 1.24695 1.25921 1.27082 1.30361 1.31931 1.35630 1.38264 1.41639 1.45545 1.56761 1.61295 22.48164 22.54504 22.59418 22.62136 22.64807 22.66053 22.66414 22.67075 22.69818 22.71350 31.52231 31.59357 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.159083 -0.271653 0.351965 0.409673 -0.450242 -0.493423 -0.437529 -0.750661 -0.725560 -0.752482 -0.796958 -0.677483 0.205261 0.215412 0.213311 0.195016 0.182365 0.220302 0.199263 0.199954 0.255111 0.224191 0.204361 0.220230 0.213986 0.208664 0.209448 0.242316 0.227959 0.204619 0.263089 0.188555 0.216823 0.243200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.159083 -0.008564 0.351965 0.409673 -0.029569 -0.085096 -0.034862 -0.096332 -0.076777 -0.120384 -0.122065 -0.028906 0.00000 -4.37042093e-02 2.63437283e-01 2.47550312e-01 1.31787564e+02 1.20804108e+00 1.20761044e+02 -4.15560247e-01 -3.34529518e-01 1.08457621e+02 -13.2479 0.0006 0.0007 0.0008 5.7980 25.0785 64.5938 81.0257 156.7456 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 64.2965 80.9278 156.7317 192.9303 206.7478 223.9936 233.5585 249.4825 258.9738 277.8022 294.1515 310.8692 315.2695 340.4376 359.2384 388.4892 396.7142 426.3446 440.0667 456.3607 482.6658 510.6960 562.6470 609.8818 645.1797 739.5867 819.1479 842.4415 873.9351 890.8013 896.2721 923.5157 928.1471 963.3790 966.5837 988.7195 1004.4882 1029.4410 1057.9359 1091.8812 1105.3227 1128.8375 1143.3394 1151.6670 1168.4580 1195.0797 1209.3693 1223.6482 1229.9860 1265.9660 1272.7063 1298.0287 1336.8012 1351.9949 1359.7134 1364.9546 1373.2767 1382.4431 1388.0476 1435.5607 1449.3178 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