Gaussian 09 GINC-KIMIK2030 CBGUSER 000102989 EM64L-G09RevD.01 30-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:14,8,4,5,3,11,12,9,10,6,13,7,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:33NCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s1;s7;s7;s9;s10;s11s12;s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25891.inp" -scrdir="/scratch/" chk=000102989.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 000102989 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 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 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 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 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 (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 10 10 11 11 12 12 13 14 14 14 2 6 8 3 7 15 4 16 17 5 18 19 6 20 21 22 23 9 10 24 25 26 11 27 12 28 13 29 13 30 14 31 32 33 1.4859 1.4746 1.4692 1.5458 1.5258 1.1001 1.5228 1.0976 1.0977 1.5205 1.0968 1.0955 1.5263 1.0973 1.0958 1.097 1.0983 1.3901 1.3902 1.096 1.0963 1.0946 1.3949 1.0864 1.3949 1.0862 1.3948 1.0868 1.3948 1.0869 1.4912 1.0945 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 1 3 3 7 2 2 2 4 4 16 3 3 3 5 5 18 4 4 4 6 6 20 1 1 1 5 5 22 2 2 9 1 1 1 24 24 25 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 13 13 13 31 31 32 1 1 1 2 2 2 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 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 6 8 8 3 7 15 7 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 9 10 10 24 25 26 25 26 26 11 27 27 12 28 28 13 29 29 13 30 30 12 14 14 31 32 33 32 33 33 111.4205 111.9193 108.6512 111.3455 113.4173 108.0886 108.2184 107.0869 108.461 111.926 110.0201 111.1309 109.0717 108.1358 106.3728 109.9145 109.7109 110.0781 109.8361 110.1061 107.1532 110.8492 109.7526 109.6928 109.7551 109.7244 106.9869 112.2909 109.5333 110.5766 107.8385 109.2783 107.154 119.6654 119.6601 120.6745 112.0835 110.4769 111.5031 108.2071 108.524 105.7929 119.659 121.1185 119.2224 119.6625 121.4655 118.8688 120.0072 119.306 120.6867 120.0013 119.315 120.6832 119.9955 120.0039 120.0006 110.0679 111.1492 111.1526 108.6875 108.6957 106.9864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 2 2 2 8 8 8 2 2 2 6 6 6 1 1 1 7 7 7 15 15 15 1 1 3 3 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 10 10 2 2 9 9 7 7 27 27 7 7 28 28 9 9 29 29 10 10 30 30 11 11 11 12 12 12 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 2 2 2 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 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 2 2 2 2 2 2 6 6 6 6 6 6 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 3 7 15 3 7 15 5 22 23 5 22 23 24 25 26 24 25 26 4 16 17 4 16 17 4 16 17 9 10 9 10 9 10 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 1 22 23 1 22 23 1 22 23 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 14 12 14 11 14 11 14 31 32 33 31 32 33 55.0006 177.3479 -62.3549 176.8821 -60.7706 59.5266 -57.059 -176.843 65.2872 179.1861 59.402 -58.4677 -58.2534 -179.0132 63.6403 65.2033 -55.5565 -172.9029 -54.1322 -175.5683 66.8854 -179.431 59.1328 -58.4135 63.8292 -57.607 -175.1533 119.7904 -60.2341 -116.1437 63.8318 -0.2954 179.6801 53.6496 -67.2257 175.096 175.6307 54.7555 -62.9228 -69.0863 170.0384 52.3601 -54.5228 66.8801 -175.8475 66.277 -172.3201 -55.0477 -175.9525 -54.5496 62.7228 57.0255 177.7915 -66.0535 -64.3759 56.3901 172.545 178.3316 -60.9024 55.2526 179.9714 -0.0829 -0.0039 179.9418 -179.9704 0.6844 0.0048 -179.3404 -0.0019 179.8772 -179.9486 -0.0696 -0.0001 -179.7463 179.3622 -0.3841 0.0066 179.9876 -179.8707 0.1103 -0.0056 -179.9866 179.7371 -0.2439 -90.0066 30.4627 149.5117 89.9744 -149.5563 -30.5073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 198 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7029 LenP2D= 23691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.90D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00569 0.00644 0.00708 0.00851 0.00943 0.01633 0.01705 0.01889 0.02145 0.02157 0.02158 0.02170 0.02174 0.02193 0.02210 0.02323 0.03164 0.04044 0.04245 0.04509 0.04903 0.05126 0.05541 0.05694 0.06034 0.06318 0.07041 0.07099 0.07147 0.07274 0.07409 0.07896 0.07927 0.08142 0.08903 0.09369 0.10341 0.11982 0.14243 0.15249 0.15601 0.15654 0.16000 0.16000 0.16000 0.16000 0.16015 0.16072 0.16130 0.16322 0.17679 0.19514 0.20791 0.21999 0.22864 0.23590 0.24956 0.25080 0.26980 0.29031 0.29127 0.29358 0.29643 0.32977 0.33714 0.33764 0.33890 0.33951 0.33961 0.34003 0.34054 0.34076 0.34103 0.34138 0.34180 0.34196 0.34221 0.34285 0.34303 0.34730 0.35135 0.35179 0.35232 0.35258 0.35740 0.36399 0.42197 0.43046 0.45636 0.46471 0.47225 0.49164 RFO step: Lambda=-3.47472788D-07. 1 2 0.00101475 0.00000092 0.00000125 0.00000090 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 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 2.82575 2.81072 2.79906 2.94102 2.88688 2.12595 2.91364 2.09049 2.09252 2.91595 2.09775 2.09115 2.90819 2.09220 2.09198 2.09099 2.12410 2.67348 2.68025 2.11634 2.08797 2.08207 2.67131 2.07431 2.66499 2.07154 2.67906 2.07368 2.68417 2.07401 2.87170 2.09341 2.08712 2.08722 1.95821 1.96115 1.92112 1.92202 1.95003 1.91653 1.91057 1.87579 1.88710 1.95784 1.89215 1.88636 1.94058 1.91289 1.87120 1.91150 1.91555 1.92447 1.90900 1.93614 1.86668 1.91874 1.91461 1.93719 1.90405 1.90856 1.88003 1.95845 1.88043 1.93347 1.92328 1.89818 1.86798 2.11186 2.10572 2.06422 1.96847 1.90718 1.92526 1.88548 1.88540 1.89010 2.11029 2.08406 2.08884 2.10763 2.06952 2.10583 2.11257 2.08773 2.08287 2.11533 2.08747 2.08039 2.05631 2.11396 2.11266 1.93931 1.94694 1.94619 1.87176 1.87072 1.88531 0.96820 3.09537 -1.09404 -3.13924 -1.01207 1.08170 -1.01149 -3.13164 1.11372 3.07399 0.95383 -1.08399 -1.08975 3.09613 1.02011 1.10629 -0.99102 -3.06703 -0.95814 -3.10774 1.15267 -3.10855 1.02503 -0.99774 1.12904 -1.02057 -3.04334 2.36459 -0.83431 -1.78485 1.29944 0.25362 -2.94527 0.96240 -1.13355 3.09765 3.08450 0.98856 -1.06343 -1.13303 3.05420 1.00222 -0.96221 1.13157 -3.07604 1.13773 -3.05167 -0.97610 -3.09048 -0.99670 1.07887 0.99902 3.09443 -1.14622 -1.10116 0.99425 3.03679 3.12995 -1.05782 0.98471 3.08468 -0.05663 -0.00094 3.14093 -3.09029 0.07267 -0.00446 -3.12469 0.00682 -3.13979 -3.13506 0.00152 0.00415 -3.13827 3.12393 -0.01849 -0.00703 3.11072 3.13955 -0.02588 0.00161 -3.11616 -3.13915 0.02626 -1.56961 0.51807 2.62771 1.54737 -2.64813 -0.53850 -0.00019 0.00006 0.00000 -0.00001 0.00005 0.00002 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00002 0.00002 -0.00009 0.00007 0.00000 -0.00011 0.00005 0.00010 -0.00002 -0.00001 0.00002 -0.00004 0.00003 0.00002 -0.00004 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00008 0.00003 0.00001 0.00000 -0.00001 0.00005 0.00005 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00004 -0.00004 0.00005 0.00003 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00019 -0.00002 -0.00010 0.00004 0.00011 -0.00015 0.00003 -0.00005 -0.00005 0.00001 -0.00005 -0.00003 0.00002 -0.00006 -0.00003 -0.00004 -0.00012 -0.00006 -0.00007 -0.00010 -0.00004 0.00003 0.00009 -0.00005 0.00010 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 0.00009 -0.00006 -0.00005 -0.00005 -0.00005 -0.00043 0.00012 0.00011 -0.00005 -0.00016 0.00018 -0.00011 0.00002 0.00002 0.00009 0.00015 -0.00007 -0.00007 -0.00012 0.00006 -0.00004 0.00004 -0.00002 0.00000 -0.00005 0.00009 -0.00002 -0.00002 -0.00003 0.00008 -0.00011 0.00005 0.00015 -0.00003 -0.00016 -0.00001 -0.00002 -0.00005 0.00000 0.00009 0.00000 0.00010 0.00003 0.00005 0.00001 -0.00020 -0.00005 0.00006 -0.00001 -0.00005 0.00011 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00009 0.00008 0.00000 0.00000 -0.00019 0.00005 0.00032 0.00021 -0.00017 0.00011 0.00000 0.00001 0.00008 0.00002 0.00053 0.00059 0.00054 0.00014 0.00001 0.00017 -0.00016 -0.00029 -0.00012 0.00008 0.00010 0.00011 -0.00006 -0.00004 -0.00003 -0.00012 -0.00010 -0.00008 -0.00132 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0.00068 0.00092 0.00083 0.00095 0.00120 0.00111 -0.00179 -0.00182 -0.00146 -0.00158 -0.00161 -0.00125 -0.00002 0.00014 0.00024 0.00037 0.00054 0.00063 0.00035 0.00052 0.00061 0.00021 0.00013 0.00016 0.00008 0.00009 0.00001 -0.00010 -0.00031 -0.00043 -0.00057 -0.00079 -0.00091 -0.00068 -0.00089 -0.00101 0.00031 0.00030 0.00005 0.00058 0.00056 0.00031 0.00050 0.00048 0.00023 -0.00067 -0.00068 -0.00087 -0.00058 -0.00059 -0.00077 -0.00040 -0.00041 -0.00060 -0.00019 -0.00003 -0.00010 0.00006 0.00012 0.00008 0.00003 -0.00001 0.00010 -0.00003 -0.00006 -0.00019 0.00005 0.00013 0.00009 0.00017 -0.00003 0.00024 0.00011 0.00037 -0.00005 -0.00031 -0.00013 -0.00039 -0.00272 -0.00252 -0.00287 -0.00245 -0.00224 -0.00259 2.82516 2.81077 2.79911 2.94104 2.88715 2.12592 2.91376 2.09052 2.09251 2.91592 2.09774 2.09118 2.90817 2.09223 2.09201 2.09102 2.12409 2.67345 2.68006 2.11629 2.08798 2.08218 2.67145 2.07427 2.66510 2.07151 2.67900 2.07366 2.68409 2.07399 2.87180 2.09337 2.08714 2.08727 1.95849 1.96059 1.92145 1.92215 1.94957 1.91684 1.91070 1.87567 1.88712 1.95786 1.89171 1.88684 1.94068 1.91283 1.87109 1.91141 1.91575 1.92449 1.90912 1.93591 1.86667 1.91903 1.91443 1.93724 1.90399 1.90859 1.87990 1.95856 1.88052 1.93356 1.92297 1.89819 1.86797 2.11173 2.10563 2.06444 1.96831 1.90713 1.92525 1.88561 1.88574 1.88983 2.11016 2.08428 2.08875 2.10752 2.06966 2.10581 2.11249 2.08775 2.08293 2.11528 2.08744 2.08047 2.05645 2.11393 2.11256 1.93944 1.94687 1.94613 1.87189 1.87079 1.88511 0.96792 3.09504 -1.09445 -3.13929 -1.01218 1.08152 -1.01081 -3.13072 1.11455 3.07494 0.95503 -1.08288 -1.09154 3.09431 1.01866 1.10471 -0.99263 -3.06828 -0.95816 -3.10760 1.15290 -3.10818 1.02557 -0.99711 1.12939 -1.02005 -3.04273 2.36479 -0.83418 -1.78469 1.29952 0.25371 -2.94526 0.96230 -1.13386 3.09722 3.08393 0.98777 -1.06434 -1.13371 3.05331 1.00120 -0.96190 1.13186 -3.07600 1.13831 -3.05112 -0.97579 -3.08998 -0.99622 1.07910 0.99835 3.09375 -1.14709 -1.10174 0.99366 3.03601 3.12955 -1.05823 0.98412 3.08449 -0.05666 -0.00105 3.14099 -3.09017 0.07275 -0.00443 -3.12470 0.00692 -3.13982 -3.13512 0.00133 0.00420 -3.13814 3.12402 -0.01832 -0.00706 3.11096 3.13966 -0.02551 0.00157 -3.11647 -3.13928 0.02587 -1.57234 0.51555 2.62484 1.54492 -2.65037 -0.54108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000028 0.005672 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.061087e-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 10 10 11 11 12 12 13 14 14 14 2 6 8 3 7 15 4 16 17 5 18 19 6 20 21 22 23 9 10 24 25 26 11 27 12 28 13 29 13 30 14 31 32 33 1.4953 1.4874 1.4812 1.5563 1.5277 1.125 1.5418 1.1062 1.1073 1.5431 1.1101 1.1066 1.539 1.1071 1.107 1.1065 1.124 1.4147 1.4183 1.1199 1.1049 1.1018 1.4136 1.0977 1.4103 1.0962 1.4177 1.0973 1.4204 1.0975 1.5196 1.1078 1.1045 1.1045 -DE/DX = -0.0002|-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 = -0.0001|-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 2 2 6 1 1 1 3 3 7 2 2 2 4 4 16 3 3 3 5 5 18 4 4 4 6 6 20 1 1 1 5 5 22 2 2 9 1 1 1 24 24 25 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 13 13 13 31 31 32 1 1 1 2 2 2 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 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 6 8 8 3 7 15 7 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 9 10 10 24 25 26 25 26 26 11 27 27 12 28 28 13 29 29 13 30 30 12 14 14 31 32 33 32 33 33 112.1972 112.3658 110.072 110.1237 111.7282 109.809 109.4674 107.4747 108.123 112.1757 108.4124 108.0804 111.187 109.6006 107.2116 109.521 109.7526 110.2638 109.3776 110.9326 106.9531 109.936 109.6991 110.993 109.0941 109.3522 107.7177 112.2106 107.7407 110.7794 110.1956 108.7579 107.0273 121.0009 120.6491 118.2712 112.7849 109.2732 110.309 108.0301 108.0254 108.2948 120.9105 119.4081 119.6815 120.7582 118.5749 120.6554 121.0413 119.6184 119.3397 121.1992 119.6034 119.1974 117.818 121.1212 121.0465 111.1143 111.5514 111.5087 107.2441 107.1844 108.0202 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 2 2 2 8 8 8 2 2 2 6 6 6 1 1 1 7 7 7 15 15 15 1 1 3 3 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 10 10 2 2 9 9 7 7 27 27 7 7 28 28 9 9 29 29 10 10 30 30 11 11 11 12 12 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 2 2 2 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 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 2 2 2 2 2 2 6 6 6 6 6 6 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 3 7 15 3 7 15 5 22 23 5 22 23 24 25 26 24 25 26 4 16 17 4 16 17 4 16 17 9 10 9 10 9 10 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 1 22 23 1 22 23 1 22 23 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 14 12 14 11 14 11 14 31 32 33 31 32 55.474 177.3519 -62.6841 -179.8651 -57.9872 61.9769 -57.954 -179.43 63.8113 176.1266 54.6507 -62.108 -62.4379 177.3949 58.4482 63.3859 -56.7813 -175.728 -54.8973 -178.0606 66.0429 -178.1067 58.7299 -57.1666 64.6891 -58.4743 -174.3707 135.4807 -47.8023 -102.2643 74.4526 14.5313 -168.7517 55.1415 -64.9475 177.4825 176.7291 56.6401 -60.9299 -64.9181 174.993 57.4229 -55.1307 64.834 -176.2444 65.1873 -174.8481 -55.9265 -177.0716 -57.1069 61.8147 57.2394 177.2979 -65.6736 -63.092 56.9665 173.995 179.3329 -60.6086 56.4199 176.739 -3.2446 -0.054 179.9623 -177.0605 4.1639 -0.2557 -179.0313 0.3905 -179.8965 -179.6259 0.0871 0.238 -179.8096 178.9881 -1.0595 -0.4031 178.231 179.8832 -1.4828 0.0925 -178.5426 -179.8601 1.5048 -89.9322 29.6832 150.5566 88.6577 -151.7269 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:14,8,4,5,3,11,12,9,10,6,13,7,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:33NCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s1;s7;s7;s9;s10;s11s12;s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485865 0.000000 2.503875 1.545808 0.000000 2.944569 2.542940 1.522829 0.000000 2.492302 2.919512 2.491644 1.520496 0.000000 1.474588 2.445931 2.895338 2.508709 1.526342 0.000000 2.517553 1.525843 2.488482 3.860937 4.321456 3.821778 0.000000 1.469185 2.448700 3.820189 4.297475 3.772436 2.391358 2.987944 0.000000 3.580374 2.521931 3.528802 4.836626 5.439305 4.815096 1.390095 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3.449053 5.728927 2.176163 3.910229 1.097343 3.428087 2.176828 2.762504 4.711850 5.090947 5.768190 6.973109 7.579618 7.929697 8.673517 7.878179 7.178126 5.751426 6.728962 4.999722 2.499472 5.006309 0.000000 5.032977 4.731977 5.224296 6.642506 6.824890 6.438898 3.448576 5.185108 3.907342 2.173139 3.426851 1.097516 2.177846 2.761173 5.584868 5.417805 4.656944 7.326241 7.157315 6.458008 7.922298 6.835087 7.153830 5.986773 5.716158 4.335046 5.005006 2.511433 4.338050 0.000000 6.956010 6.395223 7.233552 8.724871 9.109514 8.436234 4.885701 6.634118 4.356425 4.350853 3.093224 3.085291 2.179297 1.107784 6.799919 7.131455 7.049663 9.097753 9.375939 9.028857 10.193763 8.917423 8.828371 7.024167 7.311595 5.592084 5.187316 5.184195 3.204771 3.187662 0.000000 7.305173 6.410087 6.982904 8.509839 9.181985 8.721789 4.912687 7.260126 4.120055 4.618732 2.725318 3.435466 2.182244 1.104457 6.727165 6.616326 6.859746 8.822004 9.034228 9.163111 10.260857 9.384156 9.050704 7.571635 8.101722 6.342397 4.819753 5.575901 2.518913 3.759081 1.781126 0.000000 7.064384 6.406984 6.885766 8.415370 8.898469 8.508247 4.911024 7.094142 4.615369 4.119065 3.429649 2.729508 2.181750 1.104510 6.995831 6.714840 6.495918 8.934444 8.884016 8.670578 10.004531 9.042441 9.043260 7.651284 7.780136 6.143306 5.564392 4.832136 3.754089 2.524442 1.780484 1.787320 0.000000 1.6374666 0.3519610 0.3320155 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= 176 176 176 176 177 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7007 LenP2D= 23545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.59D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -560.440974749372 -560.544462792632 -0.103488043261 -560.731806909714 -0.187344117081 -560.732866974883 -0.001060065170 -560.737558632990 -0.004691658107 -560.737797511572 -0.000238878582 -560.737817518882 -0.000020007310 -560.737819979049 -0.000002460167 -560.737834198653 -0.000014219604 -560.737834251887 -0.000000053234 -560.737834342736 -0.000000090849 -560.737834411146 -0.000000068410 -560.737834413619 -0.000000002472 -560.737834413656 -0.000000000037 -560.737834413668 -0.000000000013 -560.737834413678 -0.000000000010 -560.737834414 16 5.585185754651e+02 -3.095594762682e+03 1.079526721960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.91998714e-02 -4.63533383e-02 2.49420401e-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 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 1 1 1 1 -0.001225144 0.000085153 -0.008665875 -0.005233464 0.010126500 -0.008033141 0.003785823 0.002520597 0.000887479 0.001361383 0.002998066 0.000330563 0.004104619 -0.000060987 -0.000402897 0.003208331 0.006018128 -0.011068253 0.033355286 -0.007924140 0.005468353 -0.006706398 -0.000972566 -0.010363936 -0.005145293 -0.002357970 0.008869847 -0.004165971 0.002299474 -0.014166779 0.000405428 -0.001312329 0.009351038 0.005856614 0.001550554 -0.008093658 -0.014661087 0.002417209 -0.000422716 -0.008633661 0.003302593 -0.000292226 0.000866696 -0.001569085 0.015275748 -0.006223676 0.000937860 0.003985517 -0.004010037 -0.002180480 -0.005869184 0.002645255 -0.001202758 0.007842211 0.002522266 0.007215699 -0.000453387 -0.002010287 0.000138814 -0.006264366 0.007765460 -0.001992317 0.000602173 -0.000688298 -0.006891826 -0.003209704 0.004410850 -0.003112181 0.014744419 0.001320600 -0.004707488 0.014148088 0.005614852 -0.002006073 -0.002969836 -0.006412886 0.002411464 0.000557757 0.005108751 -0.001337475 0.005172881 0.006785344 -0.000414115 -0.002483404 -0.005927678 -0.000514213 0.003852324 -0.004508274 0.001483321 -0.005135370 -0.006340637 -0.005933541 -0.002267213 -0.004376056 -0.000662368 0.004752489 -0.002848709 0.001646479 -0.005678943 0.033355286 0.006557094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -560.747780004139 -560.747820505038 -0.000040500900 -560.747929408900 -0.000108903862 -560.747929067556 0.000000341345 -560.747929902030 -0.000000834474 -560.747929908867 -0.000000006837 -560.747929942313 -0.000000033446 -560.747929942803 -0.000000000490 -560.747929942838 -0.000000000035 -560.747929942858 -0.000000000020 -560.747929943 10 5.576868132462e+02 -3.075012841609e+03 1.069738828015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.982041 -9.922775 -9.910136 -9.907524 -9.900600 -9.898398 -9.895764 -9.895204 -9.894240 -9.891205 -9.887441 -9.886676 -9.885411 -9.884598 -0.834533 -0.769284 -0.714663 -0.705539 -0.665601 -0.663267 -0.619439 -0.603931 -0.553964 -0.544666 -0.538927 -0.507334 -0.482820 -0.443521 -0.420844 -0.412768 -0.398270 -0.391160 -0.383499 -0.379632 -0.369163 -0.365874 -0.360998 -0.351323 -0.338466 -0.334036 -0.327096 -0.314887 -0.304144 -0.299877 -0.294396 -0.283645 -0.276962 -0.266589 -0.263785 -0.216480 -0.201682 -0.158725 -0.029734 -0.026463 0.083916 0.091168 0.095957 0.099882 0.107253 0.111006 0.123772 0.124159 0.128534 0.131171 0.142649 0.151949 0.159792 0.161200 0.163648 0.169539 0.173157 0.178436 0.183885 0.187190 0.193582 0.196733 0.198795 0.206296 0.210495 0.215496 0.223715 0.236099 0.241446 0.252380 0.257002 0.262987 0.263640 0.268572 0.278804 0.294723 0.299599 0.318095 0.332806 0.338081 0.345003 0.350477 0.356805 0.362759 0.367419 0.373190 0.376870 0.387075 0.396329 0.406806 0.419070 0.421818 0.426814 0.436314 0.441905 0.450491 0.464427 0.478106 0.482165 0.495367 0.500760 0.517811 0.527453 0.556689 0.561639 0.590142 0.616051 0.629939 0.638166 0.659930 0.675632 0.705465 0.744559 0.771028 0.771405 0.806532 0.859299 0.875082 0.893045 0.907982 0.935810 0.945058 0.959088 0.983064 0.988614 0.995582 1.025572 1.030926 1.056969 1.064516 1.075628 1.087993 1.098694 1.118874 1.133783 1.140249 1.169826 1.180383 1.187559 1.207138 1.215204 1.224037 1.236132 1.277948 1.362284 1.401677 1.410749 1.459890 1.517471 1.600072 22.349671 22.506528 22.559376 22.588244 22.592485 22.607180 22.627767 22.662190 22.678689 22.690669 22.700410 22.733039 22.801598 31.566618 22.049247 15.958273 15.958300 15.956634 15.954386 15.957086 15.954489 15.955052 15.954808 15.954135 15.956191 15.958187 15.957634 15.956892 1.675801 1.490267 1.433952 1.466171 1.486363 1.571132 1.479913 1.499623 1.445142 1.465061 1.416765 1.402875 1.207431 1.069812 1.156583 1.161452 1.260875 1.176911 1.132849 1.055515 1.100797 0.951430 1.187643 1.274096 1.284131 1.150708 1.157581 1.227357 1.132174 1.332550 1.200175 1.319841 1.117115 1.357657 1.480488 1.129463 1.258628 1.645765 1.352120 1.466507 1.252612 1.126738 1.213587 1.284558 1.219635 1.046697 1.160488 1.139564 1.300644 1.114796 0.997048 1.201431 1.227841 1.342688 1.231697 1.046341 1.063019 1.176106 1.240034 1.141404 1.310078 1.337584 1.197120 1.303905 1.045261 1.370047 1.355310 1.265854 1.451963 1.371831 1.345350 1.623507 1.336255 1.234657 1.314456 1.401849 1.554903 1.572490 1.469110 1.424831 1.386094 1.760133 1.992352 1.451540 2.268283 1.613723 1.595051 1.916032 2.009610 2.075463 2.158640 1.748742 2.013669 2.034055 2.028990 2.056178 1.863831 1.767988 1.903935 1.910951 2.181650 2.196816 2.171626 2.169506 2.153142 1.802220 2.609470 1.955281 3.278163 2.315053 2.030495 1.890727 2.295997 2.318097 2.190267 2.401056 2.978419 2.703181 2.959626 2.762357 2.870121 3.000172 3.008793 2.876237 3.065078 3.010598 2.902112 2.797037 2.864481 2.691156 2.666899 2.778476 2.805144 2.632428 2.736015 2.701193 2.656685 2.708166 2.694992 2.732564 2.710769 2.735757 2.643524 2.559812 2.997280 2.783646 2.735586 2.883817 3.093002 3.996262 57.408097 57.412309 57.412451 57.403986 57.403756 57.408509 57.400185 57.392470 57.383430 57.378292 57.391708 57.399214 57.383718 80.072112 5.576868132462D+02 PT1176.700S 2017-07-30T08:18:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 H H H H -0.091414 -0.186602 -0.475111 -0.430564 -0.389112 -0.390292 0.529092 -0.658047 -0.485596 -0.390610 -0.408958 -0.425938 0.456860 -0.816476 0.189393 0.224197 0.222311 0.196980 0.220067 0.208970 0.194037 0.218539 0.174065 0.188651 0.222418 0.251372 0.243105 0.257446 0.234476 0.234809 0.234998 0.223004 0.223931 0.00000 -9.89840 -9.89576 -9.89520 -9.89424 -9.89120 -9.88744 -9.88668 -9.88541 -9.88460 -0.83453 -0.76928 -0.71466 -0.70554 -0.66560 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106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15944 0.83082 0.83073 0.78751 0.90917 0.91587 1.17226 0.07206 0.08156 0.35712 1.17437 0.81396 0.72629 0.64486 0.86440 0.85087 0.87323 0.03775 0.04774 0.14360 1.17430 0.81415 0.72495 0.62995 0.87105 0.86060 0.92490 0.08940 0.12532 0.23038 1.17430 0.81425 0.72282 0.62413 0.86278 0.89956 0.89431 0.07965 0.18682 0.15300 1.17429 0.81424 0.72444 0.61903 0.90394 0.85544 0.90169 0.15702 0.05724 0.16908 1.17435 0.81418 0.73212 0.62557 0.78833 0.90762 0.92659 0.06034 0.11948 0.22497 1.17440 0.81390 0.75354 0.42245 0.90166 0.76547 0.91753 -0.16088 0.21687 -0.28887 1.17428 0.81428 0.73352 0.69871 0.94459 0.80472 0.92931 0.21846 0.10321 0.21838 1.17439 0.81401 0.75022 0.55893 0.92087 0.76292 0.92965 0.10361 0.25685 0.19733 1.17437 0.81398 0.75042 0.55127 0.93048 0.75306 0.93236 0.08650 0.24106 0.15372 1.17439 0.81405 0.75025 0.55097 0.92238 0.76664 0.92171 0.13165 0.25547 0.09896 1.17439 0.81403 0.74949 0.56168 0.92052 0.76437 0.92640 0.06736 0.25804 0.15961 1.17443 0.81406 0.75732 0.39708 0.89784 0.75570 0.91524 -0.12974 0.20796 -0.22047 1.17420 0.81432 0.72357 0.72896 0.87456 0.92309 0.93144 0.15424 0.23467 0.25113 0.51224 0.30568 0.51421 0.27016 0.51291 0.26953 0.51310 0.29668 0.51515 0.26815 0.51223 0.28403 0.51377 0.29516 0.51684 0.27292 0.51033 0.32284 0.50879 0.30569 0.51375 0.26889 0.51257 0.23541 0.51653 0.25158 0.51319 0.22496 0.51670 0.25832 0.51664 0.25780 0.50720 0.25937 0.51031 0.26657 0.51021 0.26588 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 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 H H H H -0.116529 -0.177073 -0.444996 -0.411630 -0.376415 -0.373560 0.483937 -0.639473 -0.468776 -0.387232 -0.386477 -0.395907 0.430579 -0.810170 0.182079 0.215630 0.217558 0.190223 0.216696 0.203742 0.191067 0.210243 0.166837 0.185520 0.217363 0.252021 0.231893 0.261852 0.224975 0.225557 0.233427 0.223124 0.223914 0.00000 6.57432415e-02 -6.81848354e-02 2.16461605e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1671 -0.1733 0.5502 0.6006 -77.2701 -87.1751 -82.6524 -0.0971 1.0553 -0.1873 5.0958 -4.8093 -0.2865 -0.0971 1.0553 -0.1873 -36.1457 -0.5216 -0.8978 5.5036 -0.0432 -2.5666 -13.8017 2.8414 -4.3489 0.6995 -3624.9122 -652.5968 -418.6676 -10.7346 -18.0475 -1.0864 -23.5659 -6.0597 -37.9008 -749.7260 -682.8015 -188.7473 -7.1376 -8.1701 -7.5565 0 -560.7479299 5.839E-9 4.154E-5 3.7885833,-3.5755603,-0.213023,-0.0722179,0.7845891,-0.1392879 C01 [X(C13H19N1)] 0.0657432 -0.0681848 0.2164616 @ -0.000061814 0.000082840 0.000049539 0.000126161 -0.000025670 -0.000048473 0.000006413 -0.000083200 -0.000075871 0.000035956 -0.000022643 0.000020744 -0.000032894 -0.000027949 0.000059797 0.000012868 0.000035646 -0.000020247 -0.000125187 -0.000074888 -0.000093668 -0.000095383 -0.000004056 0.000080833 0.000066384 -0.000025217 0.000023214 0.000127185 0.000000405 0.000078987 -0.000067580 0.000054758 -0.000005859 -0.000069714 -0.000014102 -0.000000786 0.000087150 0.000007219 0.000014733 -0.000035464 -0.000036266 -0.000001529 -0.000009777 0.000007728 0.000028024 -0.000029819 -0.000018953 0.000028449 0.000026477 0.000035301 0.000011526 0.000013728 0.000004655 -0.000002384 0.000023106 0.000003111 -0.000022477 0.000000517 0.000003219 -0.000015347 0.000025265 -0.000011270 -0.000000500 0.000013139 -0.000002023 -0.000025877 0.000021116 -0.000020081 0.000010852 0.000022440 0.000003132 -0.000003199 -0.000010854 0.000014389 -0.000026828 -0.000045679 0.000011292 -0.000031801 -0.000011437 0.000008104 -0.000000707 -0.000022270 0.000001616 -0.000021690 0.000001681 -0.000000343 -0.000000213 0.000004362 0.000005855 -0.000004353 -0.000000696 0.000021047 -0.000024647 0.000002801 0.000012663 0.000020832 0.000001818 0.000053679 -0.000001077 170.14579999999995 AuxInfo=1/0/N:14,8,4,5,3,11,12,9,10,6,13,7,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:33NCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s1;s7;s7;s9;s10;s11s12;s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000102989 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:14,8,4,5,3,11,12,9,10,6,13,7,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:33NCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s1;s7;s7;s9;s10;s11s12;s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26414.inp" -scrdir="/scratch/" chk=000102989-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102989 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 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 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 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 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 (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| 0.000288 0.000066 0.149465 0.030112 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.840201e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.8393001721 178 412 178 52 52 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 33 33 33 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 0 170.14579999999995 AuxInfo=1/0/N:14,8,4,5,3,11,12,9,10,6,13,7,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:33NCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s1;s7;s7;s9;s10;s11s12;s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495324 0.000000 2.501895 1.556323 0.000000 2.956591 2.571155 1.541833 0.000000 2.512203 2.965071 2.519575 1.543057 0.000000 1.487368 2.475634 2.910808 2.523644 1.538950 0.000000 2.502225 1.527670 2.518065 3.902905 4.358013 3.833274 0.000000 1.481200 2.472963 3.840044 4.343150 3.816290 2.432780 2.952500 0.000000 3.701056 2.561561 3.475675 4.833754 5.509828 4.942306 1.414742 3.856187 0.000000 3.000904 2.560182 3.217397 4.616380 4.844645 4.410351 1.418326 3.404235 2.431861 0.000000 4.874399 3.863727 4.659738 6.110345 6.777065 6.219264 2.460572 4.879354 1.413596 2.812922 0.000000 4.361871 3.859250 4.469224 5.938285 6.245613 5.801225 2.458928 4.524246 2.809851 1.410252 2.430400 0.000000 5.166768 4.398019 5.093574 6.606880 7.116193 6.606276 2.871402 5.181291 2.464736 2.466097 1.417698 1.420399 0.000000 6.641568 5.917623 6.564718 8.091633 8.607841 8.097524 4.390765 6.552998 3.860832 3.860372 2.558547 2.559932 1.519640 0.000000 2.154488 1.125007 2.176994 2.830394 3.375311 2.761388 2.160697 2.754777 2.626067 3.457533 4.036178 4.616615 4.874739 6.366318 0.000000 3.446164 2.175661 1.106240 2.198613 3.494648 3.911786 2.727332 4.638816 3.276615 3.556669 4.376530 4.589873 4.958514 6.363256 2.471613 0.000000 2.776446 2.172088 1.107315 2.179187 2.795832 3.324661 2.709667 4.142057 3.850425 2.885293 4.818372 4.088355 4.942291 6.345054 3.084731 1.781809 0.000000 3.371068 2.857549 2.183213 1.110084 2.179446 2.802270 4.252708 4.555631 4.940824 5.219819 6.294158 6.513379 7.000582 8.493973 2.660163 2.517515 3.096470 0.000000 3.959633 3.529424 2.187152 1.106589 2.196739 3.494992 4.700461 5.391571 5.599977 5.278186 6.791763 6.528486 7.221379 8.655054 3.837414 2.550730 2.504763 1.781350 0.000000 2.784769 3.365852 2.796789 2.181403 1.107144 2.169991 4.524934 4.117488 5.813826 4.684219 6.953840 6.039233 7.075527 8.511219 4.052283 3.820016 2.616869 3.094619 2.515573 0.000000 3.457543 3.966958 3.493400 2.197835 1.107028 2.173242 5.414669 4.602245 6.506486 5.946712 7.812365 7.349949 8.204960 9.702586 4.193110 4.359302 3.820338 2.505757 2.565074 1.788091 0.000000 2.107034 3.413959 3.911218 3.490029 2.183682 1.106507 4.606841 2.606139 5.768191 4.971000 6.967876 6.319042 7.227950 8.672401 3.754458 4.956611 4.140481 3.816653 4.348165 2.490201 2.517676 0.000000 2.159150 2.782935 3.340518 2.802340 2.178144 1.124023 4.202607 2.721320 5.065188 5.049509 6.419112 6.402113 7.017162 8.517218 2.593475 4.155906 4.028490 2.617344 3.818816 3.092159 2.476770 1.793373 0.000000 2.175547 2.797648 4.227371 4.597638 4.208135 2.758236 3.382512 1.119918 3.958296 4.155487 5.059575 5.208782 5.619910 6.980183 2.607457 4.891647 4.769286 4.536530 5.697855 4.750000 4.858269 3.030754 2.568225 0.000000 2.120177 3.422474 4.620696 4.921564 4.065189 2.644895 3.941679 1.104904 4.917013 4.143263 5.859539 5.220774 6.010793 7.312923 3.764910 5.528765 4.794868 5.200045 5.924801 4.238320 4.711866 2.331221 3.040674 1.800284 0.000000 2.130901 2.720689 4.157128 4.978702 4.632498 3.396274 2.577226 1.101786 3.358133 2.800529 4.136919 3.691644 4.297699 5.588000 3.113551 4.826683 4.326673 5.259583 5.983196 4.800354 5.523470 3.606975 3.746457 1.797718 1.788581 0.000000 3.995097 2.763958 3.653357 4.805342 5.600390 5.018838 2.175193 4.124505 1.097680 3.428853 2.177123 3.907505 3.453688 4.734409 2.364829 3.322956 4.294363 4.663285 5.598828 6.094799 6.493864 5.919935 4.902157 3.938675 5.226051 3.830235 0.000000 2.733086 2.745256 3.195581 4.397341 4.353976 4.019324 2.168098 3.316627 3.421150 1.096210 3.909027 2.183334 3.460257 4.741753 3.806421 3.797959 2.613866 5.164907 5.004167 3.988467 5.439091 4.426609 4.852812 4.262599 3.824756 2.900989 4.328986 0.000000 5.809773 4.736179 5.511220 6.912910 7.674162 7.098685 3.449053 5.728928 2.176164 3.910229 1.097344 3.428087 2.176828 2.762504 4.711850 5.090947 5.768190 6.973110 7.579618 7.929697 8.673517 7.878178 7.178126 5.751426 6.728962 4.999722 2.499472 5.006308 0.000000 5.032977 4.731977 5.224296 6.642506 6.824890 6.438898 3.448576 5.185108 3.907342 2.173139 3.426851 1.097517 2.177846 2.761174 5.584867 5.417805 4.656944 7.326241 7.157314 6.458007 7.922298 6.835086 7.153829 5.986773 5.716158 4.335046 5.005006 2.511432 4.338050 0.000000 6.956010 6.395224 7.233552 8.724871 9.109515 8.436234 4.885701 6.634119 4.356425 4.350853 3.093223 3.085291 2.179297 1.107784 6.799919 7.131456 7.049663 9.097753 9.375939 9.028858 10.193764 8.917423 8.828371 7.024168 7.311596 5.592085 5.187316 5.184195 3.204771 3.187663 0.000000 7.305173 6.410087 6.982904 8.509839 9.181985 8.721788 4.912687 7.260126 4.120055 4.618732 2.725317 3.435465 2.182244 1.104457 6.727165 6.616326 6.859746 8.822004 9.034228 9.163111 10.260857 9.384156 9.050704 7.571636 8.101722 6.342397 4.819752 5.575900 2.518912 3.759081 1.781126 0.000000 7.064384 6.406984 6.885766 8.415371 8.898470 8.508248 4.911024 7.094143 4.615369 4.119066 3.429648 2.729508 2.181751 1.104511 6.995832 6.714840 6.495919 8.934444 8.884016 8.670578 10.004532 9.042441 9.043260 7.651285 7.780136 6.143306 5.564392 4.832136 3.754089 2.524443 1.780484 1.787320 0.000000 C13H19N 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 0 170.14579999999995 AuxInfo=1/0/N:14,8,4,5,3,11,12,9,10,6,13,7,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:33NCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s1;s7;s7;s9;s10;s11s12;s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6374669 0.3519610 0.3320155 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= 7503 NPrTT= 37479 LenC2= 7007 LenP2D= 23545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.59D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -560.476580800327 -560.569885906417 -0.093305106089 -560.741965058538 -0.172079152121 -560.742325587659 -0.000360529121 -560.747544280027 -0.005218692368 -560.747832832205 -0.000288552178 -560.747854192835 -0.000021360629 -560.747857012131 -0.000002819296 -560.747909438327 -0.000052426196 -560.747909377754 0.000000060573 -560.747909622460 -0.000000244707 -560.747909685594 -0.000000063134 -560.747909688571 -0.000000002977 -560.747909688728 -0.000000000157 -560.747909688762 -0.000000000034 -560.747909688778 -0.000000000016 -560.747909689 16 5.576869022407e+02 -3.075012998027e+03 1.069738885926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783558. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.55D-15 1.00D-09 XBig12= 2.59D+02 9.98D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.55D-15 1.00D-09 XBig12= 6.28D+01 1.96D+00. 99 vectors produced by pass 2 Test12= 6.55D-15 1.00D-09 XBig12= 1.85D-01 4.63D-02. 99 vectors produced by pass 3 Test12= 6.55D-15 1.00D-09 XBig12= 3.75D-05 7.78D-04. 47 vectors produced by pass 4 Test12= 6.55D-15 1.00D-09 XBig12= 2.76D-09 4.34D-06. 3 vectors produced by pass 5 Test12= 6.55D-15 1.00D-09 XBig12= 7.57D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 446 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.369 0.499 110.322 -0.413 -7.111 127.184 296.641 -1.603 170.511 -1.623 -26.301 258.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1827.500S 2017-07-30T08:26:48.000+02:00 -13.98205 -9.92277 -9.91014 -9.90753 -9.90060 -9.89840 -9.89576 -9.89520 -9.89424 -9.89120 -9.88744 -9.88668 -9.88541 -9.88460 -0.83454 -0.76928 -0.71466 -0.70554 -0.66560 -0.66327 -0.61944 -0.60393 -0.55397 -0.54467 -0.53893 -0.50733 -0.48282 -0.44352 -0.42084 -0.41276 -0.39827 -0.39116 -0.38350 -0.37964 -0.36916 -0.36587 -0.36100 -0.35133 -0.33846 -0.33404 -0.32709 -0.31488 -0.30414 -0.29988 -0.29440 -0.28364 -0.27696 -0.26659 -0.26379 -0.21647 -0.20168 -0.15873 -0.02973 -0.02646 0.08392 0.09117 0.09596 0.09988 0.10725 0.11100 0.12377 0.12416 0.12853 0.13117 0.14265 0.15195 0.15980 0.16120 0.16364 0.16954 0.17316 0.17844 0.18389 0.18719 0.19358 0.19673 0.19880 0.20629 0.21050 0.21550 0.22371 0.23610 0.24144 0.25238 0.25700 0.26299 0.26364 0.26858 0.27881 0.29473 0.29960 0.31810 0.33282 0.33807 0.34502 0.35048 0.35681 0.36276 0.36742 0.37319 0.37686 0.38706 0.39633 0.40680 0.41905 0.42182 0.42681 0.43628 0.44190 0.45049 0.46443 0.47810 0.48216 0.49537 0.50075 0.51781 0.52745 0.55668 0.56163 0.59014 0.61606 0.62994 0.63817 0.65993 0.67564 0.70546 0.74457 0.77106 0.77141 0.80654 0.85930 0.87511 0.89304 0.90798 0.93582 0.94506 0.95909 0.98307 0.98861 0.99558 1.02558 1.03092 1.05697 1.06452 1.07562 1.08799 1.09869 1.11887 1.13379 1.14025 1.16982 1.18039 1.18757 1.20715 1.21520 1.22404 1.23613 1.27795 1.36229 1.40167 1.41075 1.45988 1.51747 1.60006 22.34967 22.50653 22.55938 22.58825 22.59249 22.60718 22.62777 22.66219 22.67869 22.69067 22.70041 22.73304 22.80160 31.56661 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 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 H H H H -0.116651 -0.176840 -0.445107 -0.411594 -0.376406 -0.373622 0.483926 -0.639380 -0.468762 -0.387238 -0.386460 -0.395934 0.430592 -0.810141 0.182065 0.215622 0.217568 0.190220 0.216692 0.203732 0.191062 0.210255 0.166838 0.185504 0.217344 0.252023 0.231866 0.261871 0.224952 0.225573 0.233416 0.223106 0.223908 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 -0.116651 0.005225 -0.011916 -0.004682 0.018388 0.003472 0.483926 0.015491 -0.236896 -0.125367 -0.161509 -0.170361 0.430592 -0.129711 0.00000 -6.66487037e-02 3.59107797e-03 2.26776643e-01 1.94369001e+02 4.99429901e-01 1.10321538e+02 -4.12870462e-01 -7.11148420e+00 1.27184317e+02 -7.5598 0.0004 0.0005 0.0007 3.5518 8.7827 26.2454 42.3434 69.2981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7807 42.0059 69.2847 80.7862 146.3797 179.1612 210.4203 225.5244 254.3710 301.5642 325.1392 350.8749 365.5620 406.7314 413.2226 425.8776 465.1766 527.7538 541.7121 566.6020 636.0744 729.0930 747.7394 767.3772 811.5221 824.8968 836.3924 856.6184 872.7988 889.7863 934.2607 957.4295 979.9138 984.1878 985.7449 1013.6921 1028.3835 1046.2758 1049.0338 1089.9590 1101.0027 1113.9221 1123.7819 1132.0799 1148.1925 1184.6517 1193.3543 1209.5539 1220.1009 1242.0081 1263.6388 1267.2056 1288.4367 1306.2224 1329.3212 1337.1267 1342.5654 1347.1340 1368.1707 1381.6590 1395.7268 1406.9596 1431.3156 1450.5349 1461.3733 1463.2662 1468.3646 1472.6708 1472.9596 1476.8060 1481.3554 1506.1251 1584.5431 1624.5934 2797.8704 2819.4485 2860.0561 2965.9769 2972.5322 2985.9632 2989.0844 3018.5048 3029.4347 3033.0484 3048.0687 3053.2092 3055.8719 3082.2710 3095.2288 3106.2632 3112.9213 3130.9306 3142.9955 1.0169 3.5165 3.4610 2.9793 2.7838 3.3870 1.8608 1.9433 1.8882 2.0794 2.1279 3.2671 2.4369 2.8611 2.6239 3.4331 3.2339 2.2101 2.4437 3.2409 6.8703 3.1138 2.9753 3.5568 2.3530 1.5398 1.8152 1.2600 2.6010 1.8171 1.8585 1.3893 1.4625 1.7170 1.5205 2.7656 1.8075 1.5587 2.2071 1.5780 1.7664 1.5214 1.6642 1.6748 1.6317 1.1524 1.9663 2.2629 2.7766 1.4722 1.5163 1.5379 1.3438 1.2655 1.3925 1.3878 1.5597 1.5636 1.4334 3.4196 1.2265 2.6478 1.1762 1.0902 1.0876 1.0750 1.0778 1.0820 1.0633 1.0799 1.0590 2.7599 6.0790 6.4760 1.0796 1.0709 1.0571 1.0625 1.0386 1.0622 1.0610 1.0873 1.0747 1.0950 1.1029 1.0949 1.1032 1.0997 1.0990 1.0868 1.0880 1.0961 1.0957 0.0004 0.0037 0.0098 0.0115 0.0351 0.0641 0.0485 0.0582 0.0720 0.1114 0.1325 0.2370 0.1919 0.2789 0.2640 0.3669 0.4123 0.3627 0.4225 0.6130 1.6377 0.9752 0.9801 1.2341 0.9130 0.6173 0.7482 0.5448 1.1674 0.8476 0.9557 0.7503 0.8274 0.9799 0.8705 1.6744 1.1263 1.0053 1.4311 1.1045 1.2616 1.1123 1.2383 1.2646 1.2674 0.9529 1.6499 1.9505 2.4353 1.3381 1.4265 1.4550 1.3144 1.2722 1.4498 1.4619 1.6563 1.6719 1.5809 3.8462 1.4077 3.0881 1.4198 1.3515 1.3685 1.3561 1.3692 1.3826 1.3592 1.3877 1.3693 3.6887 8.9927 10.0703 4.9792 5.0154 5.0949 5.5071 5.4070 5.5797 5.5851 5.8367 5.8110 5.9352 6.0370 6.0136 6.0701 6.1553 6.2034 6.1784 6.2118 6.3305 6.3774 0.5187 0.2478 0.6874 0.5968 0.7998 0.7396 0.4588 0.7789 0.3933 3.3903 0.4631 1.2760 3.0249 0.4617 1.4673 1.8664 0.4719 3.4952 16.4613 2.9963 0.6788 2.1941 7.7285 1.9524 9.3020 44.9193 1.7237 1.0203 3.5193 1.1103 2.9354 3.2823 0.4461 6.0769 1.9295 6.6737 40.2677 17.4396 8.7773 1.0043 10.9559 16.2192 17.3079 7.2938 6.6727 3.2029 6.0759 0.7385 0.5191 0.5518 6.7618 17.7901 4.7495 8.8754 9.2776 0.4000 2.0281 3.3256 7.8026 1.9584 9.1771 2.3903 7.4832 6.3252 13.1633 22.2094 0.7855 15.9859 15.8586 4.8624 6.7347 33.9799 0.2550 0.7005 41.7730 115.4432 149.3677 44.2562 42.8287 28.2924 29.1468 54.7324 54.0552 52.4520 27.9697 25.0838 68.0358 19.0365 29.9104 13.5316 20.8622 33.1292 5.2848 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 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.09 -0.15 0.57 -0.05 -0.42 -0.38 -0.03 0.55 -0.14 -0.02 0.02 -0.04 0.00 0.07 0.03 0.05 0.01 0.10 0.05 -0.03 0.08 0.03 -0.09 -0.02 -0.03 -0.03 -0.08 0.00 0.08 0.03 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