Gaussian 09 GINC-KIMIK2019 CBGUSER 000144950 EM64L-G09RevD.01 21-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:13,14,8,9,12,4,10,11,2,3,6,7,5,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,13.3/rA:33NCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s5;s6;s7;s6;s7;s10s11;s8;s9;s2;s2;s3;s3;s4;s4;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15929.inp" -scrdir="/scratch/" chk=000144950.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 000144950 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 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 2 3 5 4 15 16 4 17 18 19 20 6 7 8 10 9 11 13 21 22 14 23 24 12 25 12 26 27 28 29 30 31 32 33 1.4231 1.4232 1.4016 1.532 1.092 1.093 1.532 1.0937 1.092 1.0954 1.0931 1.3948 1.3949 1.4945 1.3949 1.4943 1.3949 1.5238 1.0965 1.0919 1.5238 1.0982 1.0947 1.395 1.0855 1.3949 1.0868 1.0861 1.0956 1.0955 1.0941 1.0954 1.0946 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 15 1 1 1 4 4 17 2 2 2 3 3 19 1 1 6 5 5 8 5 5 9 6 6 6 13 13 21 7 7 7 14 14 23 6 6 12 7 7 12 10 10 11 8 8 8 28 28 29 9 9 9 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 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 5 5 4 15 16 15 16 16 4 17 18 17 18 18 3 19 20 19 20 20 6 7 7 8 10 10 9 11 11 13 21 22 21 22 22 14 23 24 23 24 24 12 25 25 12 26 26 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 95.186 131.7513 131.7458 87.3331 113.6985 113.5158 115.3589 115.1282 110.2354 87.332 112.7139 114.0115 115.2882 115.5217 110.3423 86.6127 114.1388 115.5353 114.1445 115.5083 109.4983 120.0016 119.9972 120.0012 121.2269 120.0009 118.7722 121.2246 119.9987 118.7767 112.6131 109.0685 112.6583 109.757 105.8208 106.7166 112.6197 109.3474 111.6525 108.6667 109.6981 104.5015 120.001 121.9608 118.0213 120.002 120.8442 119.1534 119.9962 120.0213 119.9813 109.6615 111.518 112.5312 107.7633 106.6713 108.4718 111.1654 110.1535 111.6345 107.9708 107.7691 108.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 2 2 2 5 5 5 2 2 3 3 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 7 7 1 1 6 6 5 5 5 10 10 10 5 5 8 8 5 5 5 11 11 11 5 5 9 9 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 25 25 7 7 26 26 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 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 4 15 16 4 15 16 4 17 18 4 17 18 6 7 6 7 3 19 20 3 19 20 3 19 20 2 19 20 2 19 20 2 19 20 8 10 8 10 9 11 9 11 13 21 22 13 21 22 12 25 12 25 14 23 24 14 23 24 12 26 12 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 27 11 27 10 27 10 27 -14.725 -131.327 101.5921 177.5448 60.9428 -66.1381 14.7256 -101.6391 131.5606 -177.5432 66.0922 -60.7082 73.5166 -106.4783 -90.0042 90.0009 13.6255 -101.3666 130.3576 128.6614 13.6693 -114.6064 -101.1676 143.8403 15.5646 -13.6245 101.3621 -130.3822 100.2981 -144.7153 -16.4596 -129.0389 -14.0522 114.2034 0.0123 179.9985 -179.9928 -0.0066 0.0169 -179.9938 -179.978 0.0113 134.9902 -102.9082 15.392 -44.9961 77.1055 -164.5944 -0.0033 178.4717 179.9832 -1.5418 89.9937 -149.0899 -33.9435 -89.9956 30.9207 146.0671 -0.006 -179.7806 179.9835 0.2089 -172.1094 -52.8268 69.333 66.1787 -174.5387 -52.3789 -48.6205 70.6621 -167.178 59.6693 179.3078 -60.7034 -61.6356 58.0029 177.9917 -175.3192 -55.6807 64.3081 0.0086 179.6213 -178.5258 1.0869 -0.0039 -179.6168 179.7745 0.1616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 198 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= 7154 LenP2D= 24205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.92D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00259 0.00309 0.00411 0.00514 0.00834 0.01279 0.01723 0.01863 0.02095 0.02159 0.02170 0.02199 0.02230 0.02651 0.02810 0.03404 0.04017 0.04356 0.04700 0.05120 0.05274 0.05441 0.05480 0.05517 0.05594 0.05627 0.05660 0.05677 0.05854 0.06293 0.06648 0.07784 0.07958 0.08218 0.08569 0.09556 0.10137 0.13382 0.13550 0.15837 0.15948 0.15990 0.16001 0.16003 0.16056 0.16118 0.16211 0.16796 0.19037 0.22089 0.22514 0.22718 0.23137 0.23905 0.25199 0.25557 0.27766 0.28331 0.29533 0.30505 0.31903 0.33384 0.33824 0.34052 0.34065 0.34191 0.34205 0.34234 0.34252 0.34301 0.34348 0.34420 0.34496 0.34527 0.34595 0.34753 0.34819 0.34959 0.35164 0.35259 0.35383 0.36161 0.39141 0.39599 0.42207 0.43186 0.45101 0.45894 0.46563 0.47495 0.51500 0.68936 RFO step: Lambda=-3.55209476D-08. 1 2 0.00090980 0.00000084 0.00000076 0.00000058 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 2.82326 2.81816 2.67840 2.96098 2.10061 2.08742 2.96245 2.09095 2.09521 2.07947 2.08049 2.72585 2.71752 2.88567 2.67125 2.88300 2.67774 2.91633 2.09884 2.09543 2.93262 2.09082 2.09074 2.66623 2.06895 2.66214 2.07400 2.07015 2.08916 2.08849 2.08896 2.08794 2.09031 2.08729 1.63440 2.28603 2.32472 1.54469 1.97917 2.02371 1.98921 2.01978 1.89207 1.54586 1.98867 2.02319 2.03375 1.96283 1.89468 1.53549 2.02037 1.97567 2.01541 1.98116 1.91340 2.06557 2.13396 2.08342 2.09362 2.08260 2.10603 2.15210 2.07667 2.05241 2.02443 1.91798 1.87551 1.88794 1.90952 1.83976 1.97012 1.89104 1.94984 1.89277 1.90977 1.84512 2.11947 2.08244 2.08063 2.12546 2.06701 2.09030 2.07773 2.10220 2.10324 1.92097 1.94309 1.95591 1.88531 1.87208 1.88359 1.92688 1.93774 1.94156 1.88926 1.87646 1.88992 0.15443 -1.86261 2.21472 3.02637 1.00934 -1.19652 -0.15434 -2.22319 1.84199 -3.01645 1.19789 -1.02011 0.99163 -2.17310 -2.52325 0.59521 -0.14664 -2.19636 1.85668 1.86108 -0.18864 -2.41879 -2.21049 2.02298 -0.20717 0.14690 2.20117 -1.85125 2.17469 -2.05423 0.17653 -1.90509 0.14918 2.37994 0.04841 -3.13931 -3.07074 0.02473 0.10675 -3.10458 -3.05820 0.01366 2.81176 -1.32379 0.66951 -0.28307 1.86455 -2.42533 -0.03964 3.14100 3.05549 -0.04706 1.16840 -3.01828 -0.99265 -1.90436 0.19214 2.21777 -0.03920 3.13339 3.03664 -0.07396 -3.05132 -0.96132 1.15019 1.06858 -3.12461 -1.01309 -0.92705 1.16295 -3.00872 1.04318 3.13855 -1.03863 -1.05233 1.04304 -3.13414 -3.05702 -0.96165 1.14436 0.01507 -3.12021 3.11766 -0.01762 0.02520 -3.12270 3.13540 -0.01250 -0.00004 -0.00002 -0.00007 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00016 -0.00004 0.00001 0.00001 -0.00006 0.00004 0.00008 0.00002 0.00000 0.00005 -0.00001 -0.00004 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0.00043 0.00040 0.00041 -0.00044 -0.00040 -0.00041 -0.00037 -0.00056 -0.00062 -0.00058 -0.00057 -0.00063 -0.00060 -0.00013 -0.00003 -0.00012 -0.00002 0.00047 0.00063 0.00062 0.00044 0.00060 0.00059 0.00006 0.00001 0.00009 0.00004 0.00059 0.00060 0.00049 0.00069 0.00070 0.00059 0.00061 0.00062 0.00051 -0.00062 -0.00060 -0.00066 -0.00075 -0.00072 -0.00079 -0.00072 -0.00070 -0.00076 -0.00018 -0.00014 -0.00028 -0.00024 0.00022 0.00018 0.00027 0.00023 -0.00007 -0.00006 -0.00007 0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00007 0.00006 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00011 0.00006 0.00002 -0.00002 0.00004 0.00000 0.00004 -0.00007 0.00001 0.00001 -0.00006 0.00008 0.00001 -0.00004 -0.00007 0.00004 -0.00007 0.00003 -0.00003 0.00006 0.00004 0.00000 -0.00004 -0.00003 -0.00001 0.00004 -0.00006 0.00004 0.00001 0.00007 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-0.00058 -0.00055 -0.00059 -0.00070 -0.00064 -0.00068 -0.00079 0.00042 0.00046 0.00062 0.00062 0.00066 0.00082 0.00050 0.00055 0.00070 0.00039 0.00040 0.00035 0.00036 -0.00030 -0.00041 -0.00026 -0.00036 -0.00066 -0.00078 -0.00078 -0.00067 -0.00079 -0.00078 -0.00010 -0.00003 -0.00009 -0.00002 0.00022 0.00039 0.00046 0.00032 0.00049 0.00057 0.00010 0.00008 -0.00001 -0.00002 0.00032 0.00033 0.00021 0.00047 0.00049 0.00036 0.00044 0.00045 0.00033 -0.00038 -0.00035 -0.00039 -0.00051 -0.00048 -0.00052 -0.00059 -0.00055 -0.00060 -0.00017 -0.00016 -0.00024 -0.00024 0.00017 0.00017 0.00018 0.00018 2.82314 2.81806 2.67818 2.96096 2.10064 2.08743 2.96242 2.09098 2.09530 2.07947 2.08049 2.72591 2.71757 2.88569 2.67128 2.88297 2.67772 2.91635 2.09887 2.09542 2.93264 2.09081 2.09072 2.66622 2.06896 2.66212 2.07400 2.07015 2.08912 2.08849 2.08897 2.08794 2.09032 2.08731 1.63435 2.28661 2.32472 1.54470 1.97907 2.02389 1.98911 2.01983 1.89204 1.54587 1.98882 2.02312 2.03383 1.96276 1.89460 1.53539 2.02044 1.97555 2.01549 1.98108 1.91352 2.06582 2.13376 2.08338 2.09366 2.08257 2.10603 2.15199 2.07671 2.05248 2.02442 1.91789 1.87557 1.88791 1.90958 1.83978 1.97003 1.89112 1.94980 1.89291 1.90966 1.84516 2.11953 2.08234 2.08066 2.12547 2.06695 2.09035 2.07770 2.10222 2.10326 1.92101 1.94307 1.95575 1.88532 1.87223 1.88360 1.92693 1.93777 1.94144 1.88925 1.87650 1.88992 0.15487 -1.86204 2.21526 3.02858 1.01168 -1.19421 -0.15479 -2.22376 1.84146 -3.01887 1.19534 -1.02262 0.98998 -2.17470 -2.52240 0.59611 -0.14706 -2.19682 1.85611 1.86053 -0.18923 -2.41949 -2.21113 2.02230 -0.20796 0.14732 2.20163 -1.85063 2.17531 -2.05357 0.17735 -1.90459 0.14973 2.38064 0.04880 -3.13891 -3.07039 0.02509 0.10645 -3.10498 -3.05846 0.01330 2.81111 -1.32457 0.66873 -0.28374 1.86377 -2.42611 -0.03974 3.14097 3.05541 -0.04707 1.16862 -3.01790 -0.99219 -1.90404 0.19263 2.21834 -0.03910 3.13347 3.03663 -0.07398 -3.05100 -0.96099 1.15040 1.06905 -3.12413 -1.01273 -0.92661 1.16340 -3.00839 1.04280 3.13821 -1.03902 -1.05284 1.04257 -3.13466 -3.05761 -0.96220 1.14376 0.01490 -3.12038 3.11742 -0.01786 0.02538 -3.12254 3.13558 -0.01233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.005081 0.000910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.037125e-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 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 2 3 5 4 15 16 4 17 18 19 20 6 7 8 10 9 11 13 21 22 14 23 24 12 25 12 26 27 28 29 30 31 32 33 1.494 1.4913 1.4173 1.5669 1.1116 1.1046 1.5677 1.1065 1.1087 1.1004 1.1009 1.4425 1.438 1.527 1.4136 1.5256 1.417 1.5433 1.1107 1.1089 1.5519 1.1064 1.1064 1.4109 1.0948 1.4087 1.0975 1.0955 1.1055 1.1052 1.1054 1.1049 1.1061 1.1045 -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 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 3 1 1 1 4 4 15 1 1 1 4 4 17 2 2 2 3 3 19 1 1 6 5 5 8 5 5 9 6 6 6 13 13 21 7 7 7 14 14 23 6 6 12 7 7 12 10 10 11 8 8 8 28 28 29 9 9 9 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 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 5 5 4 15 16 15 16 16 4 17 18 17 18 18 3 19 20 19 20 20 6 7 7 8 10 10 9 11 11 13 21 22 21 22 22 14 23 24 23 24 24 12 25 25 12 26 26 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 93.6445 130.9799 133.1965 88.5043 113.3983 115.9503 113.9735 115.7251 108.4076 88.5711 113.9423 115.9202 116.5252 112.4619 108.5573 87.9772 115.7585 113.1976 115.4747 113.5119 109.6299 118.3487 122.2668 119.3714 119.9556 119.3243 120.6666 123.3062 118.9844 117.5945 115.9913 109.8924 107.4587 108.1708 109.4075 105.4107 112.8797 108.3489 111.7178 108.4477 109.4217 105.7173 121.4367 119.315 119.211 121.7797 118.4312 119.7654 119.0449 120.4475 120.5066 110.0636 111.331 112.0656 108.0204 107.2625 107.9218 110.4021 111.0242 111.2431 108.2468 107.5131 108.2843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 5 2 2 2 5 5 5 2 2 3 3 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 7 7 1 1 6 6 5 5 5 10 10 10 5 5 8 8 5 5 5 11 11 11 5 5 9 9 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 25 25 7 7 26 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 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 4 15 16 4 15 16 4 17 18 4 17 18 6 7 6 7 3 19 20 3 19 20 3 19 20 2 19 20 2 19 20 2 19 20 8 10 8 10 9 11 9 11 13 21 22 13 21 22 12 25 12 25 14 23 24 14 23 24 12 26 12 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 27 11 27 10 27 10 8.8479 -106.7195 126.894 173.3984 57.8309 -68.5555 -8.8432 -127.3793 105.5384 -172.8297 68.6342 -58.4481 56.8159 -124.5093 -144.5716 34.1032 -8.4019 -125.842 106.38 106.6318 -10.8084 -138.5864 -126.6518 115.908 -11.8699 8.4169 126.1177 -106.0689 124.6005 -117.6987 10.1147 -109.1535 8.5473 136.3607 2.7736 -179.8692 -175.9405 1.4167 6.1163 -177.879 -175.222 0.7826 161.1023 -75.8478 38.36 -16.2189 106.831 -138.9612 -2.2711 179.966 175.0668 -2.6961 66.9446 -172.9348 -56.8747 -109.1119 11.0086 127.0687 -2.2457 179.5299 173.9869 -4.2375 -174.8279 -55.0798 65.9012 61.2249 -179.027 -58.046 -53.116 66.6321 -172.387 59.7698 179.8258 -59.5089 -60.294 59.762 -179.5727 -175.1545 -55.0985 65.5668 0.8637 -178.7749 178.6289 -1.0097 1.444 -178.9177 179.6452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:13,14,8,9,12,4,10,11,2,3,6,7,5,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,13.3/rA:33NCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s5;s6;s7;s6;s7;s10s11;s8;s9;s2;s2;s3;s3;s4;s4;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.423063 0.000000 1.423160 2.101574 0.000000 2.041887 1.532016 1.531955 0.000000 1.401614 2.577985 2.578020 3.443063 0.000000 2.421771 3.337742 3.445077 4.331308 1.394780 0.000000 2.421858 3.549121 3.445114 4.294605 1.394945 2.415987 0.000000 2.871118 3.371488 3.589331 4.286544 2.517969 1.494477 3.794763 0.000000 2.871043 3.794524 3.589400 4.208683 2.517929 3.794548 1.494303 5.035707 0.000000 3.696860 4.646085 4.723759 5.679401 2.415970 1.394929 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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 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 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 1.15891 0.83126 0.79172 0.73157 1.11039 1.13448 0.92197 0.23319 0.21840 0.08307 1.17429 0.81417 0.73997 0.61227 0.86649 0.89858 0.89176 0.12853 0.18891 0.11163 1.17429 0.81417 0.74045 0.60799 0.87220 0.88931 0.89358 0.13901 0.19042 0.11978 1.17425 0.81425 0.73297 0.60420 0.90621 0.93514 0.84069 0.14166 0.24098 0.07836 1.17427 0.81375 0.75606 0.36159 0.88264 0.90428 0.83345 -0.00415 0.00115 0.20537 1.17436 0.81374 0.76092 0.36284 0.93344 0.91286 0.76376 -0.19461 -0.13594 0.19695 1.17437 0.81374 0.76335 0.35410 0.91971 0.92632 0.76062 -0.15319 -0.18681 0.18962 1.17418 0.81418 0.72283 0.64566 0.90903 0.88660 0.91432 0.14674 0.13726 0.17584 1.17419 0.81416 0.72233 0.67737 0.88843 0.92711 0.88831 0.13020 0.17714 0.13457 1.17431 0.81400 0.74930 0.55140 0.93929 0.92489 0.78419 0.16962 0.03809 0.25087 1.17433 0.81400 0.75064 0.54367 0.92235 0.93601 0.78419 0.06605 0.20501 0.25747 1.17437 0.81408 0.75400 0.52122 0.93423 0.93165 0.76078 0.08788 0.05591 0.23465 1.17422 0.81432 0.72670 0.67814 0.89230 0.91820 0.91156 0.16400 0.21746 0.20890 1.17423 0.81431 0.72880 0.66973 0.91175 0.92365 0.88421 0.20650 0.23911 0.15280 0.52606 0.25669 0.52547 0.27209 0.52451 0.27299 0.52563 0.25609 0.51681 0.25274 0.51965 0.24844 0.51641 0.25870 0.52118 0.24653 0.51884 0.27460 0.51829 0.25511 0.52208 0.24713 0.52143 0.23720 0.52210 0.25140 0.51595 0.26744 0.51358 0.25958 0.51781 0.26874 0.51505 0.26144 0.51645 0.26667 0.51657 0.25274 0.4684 -0.5951 -0.0694 0.7605 -81.1976 -80.7869 -87.9891 -0.1282 1.6213 1.1760 2.1269 2.5376 -4.6646 -0.1282 1.6213 1.1760 -15.1389 18.2746 1.6385 -5.6281 6.5296 -2.0737 0.5960 -0.0407 3.0564 -0.0340 -1883.7210 -1682.4170 -304.8527 -65.3840 28.8309 -62.8232 18.0739 8.3612 7.1949 -605.9325 -388.7710 -353.5880 7.6986 6.1315 -5.2814 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:13,14,8,9,12,4,10,11,2,3,6,7,5,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,13.3/rA:33NCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s5;s6;s7;s6;s7;s10s11;s8;s9;s2;s2;s3;s3;s4;s4;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.494004 0.000000 1.491306 2.176990 0.000000 2.136578 1.566884 1.567663 0.000000 1.417348 2.649196 2.669557 3.550342 0.000000 2.455836 3.288661 3.846601 4.451728 1.442458 0.000000 2.500623 3.784288 3.278549 4.456529 1.438049 2.486655 0.000000 2.879624 3.166156 4.200263 4.355930 2.571426 1.527030 3.885658 0.000000 3.036288 4.192881 3.179780 4.453358 2.608622 3.911540 1.525619 5.179976 0.000000 3.746059 4.642369 5.072462 5.817056 2.464968 1.413566 2.840314 2.555758 4.360770 0.000000 3.774121 5.006451 4.660025 5.822396 2.459821 2.832273 1.417001 4.357041 2.517568 2.430052 0.000000 4.273428 5.368157 5.416446 6.406355 2.856803 2.463578 2.468816 3.860030 3.833332 1.410906 1.408742 0.000000 4.382478 4.664691 5.640119 5.798841 3.913306 2.603640 5.062344 1.543255 6.473918 2.952153 5.202084 4.341590 0.000000 3.357078 4.012265 3.482642 4.319965 3.265154 4.552063 2.564535 5.667369 1.551875 5.122799 3.543347 4.728651 7.079114 0.000000 2.187854 1.111593 2.872497 2.259679 3.038278 3.706736 3.945625 3.764788 4.219175 4.913868 5.110727 5.522806 5.246138 3.656421 0.000000 2.212812 1.104616 3.044715 2.275484 3.131166 3.295073 4.456023 2.670457 5.111388 4.654225 5.526347 5.623122 4.020204 5.019493 1.797577 0.000000 2.188053 3.036262 1.106483 2.287178 3.130499 4.163630 3.687688 4.448246 3.653261 5.327439 4.956462 5.667861 5.731347 4.291762 3.886826 3.685243 0.000000 2.213324 2.881447 1.108735 2.239426 3.108603 4.470698 3.259079 5.072452 2.647974 5.552759 4.653038 5.642873 6.539221 2.779910 3.236322 3.899248 1.798461 0.000000 2.995095 2.272585 2.269894 1.100409 4.349321 5.351048 5.071784 5.330109 4.795570 6.676918 6.466803 7.167424 6.798416 4.352156 2.504018 3.034427 3.050917 2.469357 0.000000 2.820398 2.241924 2.246492 1.100947 4.204780 4.896898 5.241024 4.509457 5.358819 6.296941 6.559187 7.022670 5.800664 5.376478 3.100101 2.488737 2.507301 3.077902 1.799158 0.000000 3.047363 2.827105 4.395489 4.212034 2.984303 2.172448 4.320107 1.110657 5.495718 3.193727 4.888558 4.455449 2.164310 5.680888 3.212506 2.144324 4.856124 5.229545 5.061541 4.417561 0.000000 2.555226 2.846403 3.601770 3.711357 2.695154 2.139484 4.075556 1.108853 5.191900 3.346241 4.782398 4.515693 2.179089 5.742942 3.713244 2.346346 3.681613 4.601059 4.763807 3.672054 1.765687 0.000000 4.099493 5.289585 4.214228 5.539160 3.485252 4.633342 2.148119 6.016643 1.106414 4.794041 2.548176 3.956791 7.195489 2.172356 5.278198 6.185000 4.558434 3.615184 5.847041 6.427419 6.400116 6.097301 0.000000 2.974586 4.175089 2.627165 4.058171 2.928240 4.305100 2.191060 5.403193 1.106373 4.939350 3.302257 4.554530 6.721073 2.184998 4.402013 5.126813 2.891170 1.989295 4.401053 4.867380 5.788681 5.184989 1.763920 0.000000 4.623729 5.359579 5.987058 6.603408 3.456697 2.170789 3.935095 2.752460 5.455100 1.094843 3.419881 2.167272 2.555501 6.178257 5.644352 5.172289 6.196459 6.554568 7.499866 6.980355 3.363627 3.667674 5.861048 6.020873 0.000000 4.660518 5.905788 5.355307 6.605837 3.448538 3.929778 2.166396 5.454283 2.675686 3.426587 1.097511 2.173527 6.264437 3.699035 5.933860 6.516444 5.625659 5.155021 7.155653 7.394554 5.970139 5.853637 2.232986 3.497868 4.327968 0.000000 5.368841 6.442813 6.494688 7.501709 3.952280 3.454250 3.459098 4.734403 4.694913 2.181102 2.179782 1.095478 4.954225 5.583109 6.556890 6.657451 6.708866 6.683573 8.255119 8.110502 5.328006 5.455291 4.617543 5.452557 2.500432 2.509752 0.000000 4.922456 4.956338 6.068217 5.995024 4.721299 3.538146 5.978620 2.185053 7.319344 4.044838 6.243119 5.438015 1.105535 7.851608 5.594642 4.124647 6.120209 7.052534 6.985729 5.817719 2.506945 2.473267 8.110720 7.478253 3.638245 7.317762 6.058516 0.000000 4.718222 5.274600 5.862008 6.250354 4.119364 2.856834 5.107076 2.200883 6.537928 2.952043 5.104877 4.199413 1.105182 7.362004 5.950077 4.755548 5.771407 6.743293 7.301488 6.218140 3.097966 2.579310 7.158418 6.719737 2.514813 6.108814 4.714547 1.788739 0.000000 5.011383 5.239618 6.382530 6.531879 4.361079 2.947909 5.373896 2.210287 6.839554 2.900325 5.304057 4.256771 1.105432 7.354978 5.629462 4.614181 6.588396 7.198365 7.467946 6.643788 2.516214 3.111617 7.490120 7.243541 2.205697 6.324322 4.702878 1.780310 1.787537 0.000000 3.971199 4.526788 4.396588 5.115172 3.605638 4.670532 2.825654 5.858982 2.196493 5.017207 3.444399 4.516362 7.186190 1.104892 3.995451 5.429567 5.236771 3.818281 5.157588 6.181266 5.794117 6.132963 2.515527 3.102781 6.012748 3.508183 5.249839 8.015587 7.520085 7.295736 0.000000 4.199674 4.772261 3.981770 4.787659 4.275099 5.613710 3.522132 6.696631 2.205350 6.191005 4.449527 5.718560 8.130732 1.106143 4.400260 5.837130 4.727997 3.049556 4.614413 5.837472 6.703519 6.683911 2.522062 2.507713 7.257263 4.420806 6.523471 8.876173 8.389826 8.443646 1.791561 0.000000 2.733230 3.067393 2.879292 3.400887 3.019110 4.289946 2.836421 5.162774 2.206914 5.112314 4.021413 5.021922 6.652278 1.104544 2.627197 4.101329 3.861486 2.325919 3.378511 4.489170 5.032107 5.169272 3.102012 2.577245 6.121877 4.426853 5.976851 7.312948 7.056822 6.979788 1.781938 1.791702 0.000000 0.8026293 0.6430646 0.3867113 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. 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 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 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 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 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= 7131 LenP2D= 23969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.13D-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 -560.379300487604 -560.485949632382 -0.106649144778 -560.685845133474 -0.199895501092 -560.686506563761 -0.000661430287 -560.688851989023 -0.002345425263 -560.688957597507 -0.000105608484 -560.688979090370 -0.000021492863 -560.688935710880 0.000043379490 -560.688936017956 -0.000000307077 -560.688936035601 -0.000000017645 -560.688936095971 -0.000000060370 -560.688936097720 -0.000000001748 -560.688936098355 -0.000000000635 -560.688936098365 -0.000000000010 -560.688936098373 -0.000000000009 -560.688936098 15 5.589269579346e+02 -3.137621708645e+03 1.100247564156e+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. 1.84274375e-01 -2.34123402e-01 -2.73060471e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 -0.019671468 0.033026372 -0.000397431 0.009411410 0.004457986 -0.027635234 0.007062683 0.003542775 0.028296715 0.017486242 -0.027545350 -0.000048508 0.004207707 -0.009464456 -0.000787940 -0.011868019 -0.010134591 -0.003908145 0.008964846 0.014840673 0.008875904 -0.001889585 -0.009188575 0.001781384 0.006100301 0.004244812 0.010132430 -0.009425534 0.008798976 -0.003225946 -0.006177073 0.007907365 0.000415056 -0.008021045 0.006719710 -0.001381211 -0.008108074 -0.007952159 -0.000556731 0.005337013 0.002442633 -0.004443913 0.004068516 0.002257342 -0.012189822 -0.002557923 -0.011714230 -0.010665526 -0.003060782 -0.012583749 0.009576052 0.003003195 0.001297377 0.012962574 0.001662072 0.002833090 0.000216371 0.003445462 -0.005538345 -0.000081444 -0.001178490 -0.003363444 -0.007922166 0.010579319 0.000920416 -0.000482706 -0.001834919 0.006593492 0.002476106 0.003213375 -0.007363033 0.000080698 -0.005328148 -0.005388908 -0.000468350 0.003238254 0.006132868 0.001928741 -0.005579863 0.004328917 0.000031018 -0.001668601 -0.007306392 -0.000003949 0.000316372 0.002034926 0.005419491 -0.006079896 0.003172234 -0.000493688 -0.003379286 0.004395748 -0.003474483 0.007225798 0.003118795 -0.000012749 0.000506141 -0.005523273 -0.004012599 0.033026372 0.008714656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -560.712150323628 -560.712157906296 -0.000007582668 -560.712157905918 0.000000000378 -560.712157930926 -0.000000025008 -560.712157933833 -0.000000002906 -560.712157934405 -0.000000000573 -560.712157934431 -0.000000000026 -560.712157934426 0.000000000005 -560.712157934 8 5.576784339761e+02 -3.102374956132e+03 1.083379264161e+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. (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 -13.994977 -9.927316 -9.926847 -9.925365 -9.902897 -9.895737 -9.895147 -9.891066 -9.888948 -9.884565 -9.883499 -9.883175 -9.879352 -9.878456 -0.859741 -0.765173 -0.711039 -0.697147 -0.678872 -0.633085 -0.619130 -0.616825 -0.563121 -0.557876 -0.528632 -0.496809 -0.487023 -0.461766 -0.440187 -0.414596 -0.411011 -0.391142 -0.380908 -0.380462 -0.370083 -0.361625 -0.348428 -0.340106 -0.326942 -0.323611 -0.316011 -0.314249 -0.312147 -0.302423 -0.298911 -0.288002 -0.279708 -0.275692 -0.271000 -0.219173 -0.197770 -0.153106 -0.018609 -0.016099 0.048792 0.071669 0.071997 0.095526 0.104899 0.110060 0.116037 0.117919 0.126268 0.136030 0.138411 0.141841 0.148530 0.157475 0.163476 0.168427 0.169428 0.171688 0.177921 0.186348 0.187053 0.191929 0.200438 0.208848 0.216738 0.224743 0.235230 0.242470 0.246037 0.258738 0.263795 0.269174 0.270938 0.274839 0.284531 0.292553 0.301384 0.307594 0.318117 0.329407 0.335508 0.337384 0.354393 0.368163 0.377134 0.385311 0.386901 0.391346 0.393745 0.406164 0.414425 0.422639 0.424528 0.432168 0.439912 0.452610 0.460508 0.472837 0.479223 0.485595 0.501980 0.521136 0.523619 0.544736 0.552362 0.570942 0.598650 0.631407 0.642594 0.654066 0.674969 0.676752 0.727442 0.746874 0.816134 0.834281 0.857441 0.895217 0.908838 0.916457 0.942338 0.953168 0.965234 0.976596 1.004938 1.016230 1.025427 1.046958 1.062589 1.078569 1.096816 1.099653 1.105627 1.108492 1.128647 1.155162 1.170459 1.185623 1.192884 1.210644 1.227508 1.247823 1.259886 1.273287 1.307218 1.370672 1.382392 1.439568 1.488582 1.574731 22.337269 22.506011 22.557435 22.570735 22.585429 22.609742 22.637539 22.644927 22.669576 22.685633 22.725212 22.737930 22.817988 31.579890 22.047124 15.958934 15.958908 15.955858 15.957618 15.955174 15.954993 15.957368 15.957434 15.954666 15.954545 15.955270 15.957536 15.957263 1.702008 1.473869 1.404433 1.574209 1.424892 1.540888 1.501053 1.555083 1.404513 1.424164 1.436699 1.354950 1.406948 1.238769 0.938346 1.160164 1.183028 0.917187 1.119393 1.128196 1.137026 1.301116 1.041906 1.253414 1.285292 1.170622 1.269550 1.229407 1.165206 1.143267 1.209570 1.171141 1.197155 1.387121 1.430808 1.309292 1.186851 1.578990 1.491305 1.425219 1.452973 1.079737 1.225414 1.056613 1.280937 1.121976 1.188707 1.348617 1.230121 1.025436 1.134289 1.202212 1.201483 1.025502 1.150306 1.092497 1.286143 1.133286 1.276899 1.071671 1.130203 1.263740 1.291484 1.333126 1.410629 1.353185 1.257632 1.150174 1.153384 1.116662 1.348123 1.412357 1.507423 1.142356 1.737457 1.347122 1.456823 1.689327 1.548843 1.572950 1.577752 1.628419 1.402322 1.507338 1.733876 1.917733 2.159734 2.103523 2.017530 2.097307 1.804241 2.013608 1.984517 1.818066 1.722692 1.962570 2.016117 2.234981 2.204752 1.949955 2.644196 1.799414 2.137737 2.286954 2.073893 1.928352 1.795012 2.122066 1.934879 3.436605 1.977121 2.185855 2.348377 2.503976 2.243692 2.409134 2.528769 2.801121 3.014175 3.038054 2.833958 2.955599 2.982806 2.992778 2.958299 2.895082 2.950313 2.979621 2.579950 2.707569 2.607529 2.614488 2.647576 2.681832 2.606231 2.611394 2.666030 2.694017 2.821274 2.833678 2.661830 2.687696 2.849502 2.864267 2.788089 2.865732 2.721317 2.830853 2.889754 4.097132 57.412335 57.414071 57.397223 57.410714 57.410369 57.401013 57.400614 57.380278 57.392045 57.382396 57.393294 57.397375 57.383001 80.070319 5.576784339761D+02 PT4636.600S 2017-07-21T22:56:30.000+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 -0.214949 -0.426590 -0.441193 -0.468704 0.071588 0.411664 0.438155 -0.526645 -0.533816 -0.395970 -0.453721 -0.268768 -0.705804 -0.705093 0.217248 0.202441 0.202503 0.218279 0.230452 0.231913 0.224890 0.232294 0.206557 0.226605 0.230798 0.241373 0.226494 0.216609 0.226840 0.213457 0.223512 0.216888 0.230693 0.00000 -9.89574 -9.89515 -9.89107 -9.88895 -9.88456 -9.88350 -9.88318 -9.87935 -9.87846 -0.85974 -0.76517 -0.71104 -0.69715 -0.67887 -0.63308 -0.61913 -0.61682 -0.56312 -0.55788 -0.52863 -0.49681 -0.48702 -0.46177 -0.44019 -0.41460 -0.41101 -0.39114 -0.38091 -0.38046 -0.37008 -0.36163 -0.34843 -0.34011 -0.32694 -0.32361 -0.31601 -0.31425 -0.31215 -0.30242 -0.29891 -0.28800 -0.27971 -0.27569 -0.27100 -0.21917 -0.19777 -0.15311 -0.01861 -0.01610 0.04879 0.07167 0.07200 0.09553 0.10490 0.11006 0.11604 0.11792 0.12627 0.13603 0.13841 0.14184 0.14853 0.15747 0.16348 0.16843 0.16943 0.17169 0.17792 0.18635 0.18705 0.19193 0.20044 0.20885 0.21674 0.22474 0.23523 0.24247 0.24604 0.25874 0.26380 0.26917 0.27094 0.27484 0.28453 0.29255 0.30138 0.30759 0.31812 0.32941 0.33551 0.33738 0.35439 0.36816 0.37713 0.38531 0.38690 0.39135 0.39374 0.40616 0.41443 0.42264 0.42453 0.43217 0.43991 0.45261 0.46051 0.47284 0.47922 0.48559 0.50198 0.52114 0.52362 0.54474 0.55236 0.57094 0.59865 0.63141 0.64259 0.65407 0.67497 0.67675 0.72744 0.74687 0.81613 0.83428 0.85744 0.89522 0.90884 0.91646 0.94234 0.95317 0.96523 0.97660 1.00494 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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 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 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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 1.15914 0.83114 0.80415 0.76079 0.99953 1.09157 0.98366 0.14102 0.26642 0.19036 1.17440 0.81422 0.73979 0.62810 0.86036 0.87253 0.87095 0.11633 0.17235 0.12300 1.17439 0.81424 0.73932 0.62367 0.79422 0.90415 0.90853 0.10164 0.13960 0.17388 1.17430 0.81428 0.72899 0.63245 0.89936 0.90245 0.85237 0.17788 0.17015 0.12684 1.17437 0.81384 0.75371 0.42416 0.86174 0.88183 0.82746 -0.01985 -0.02154 0.20623 1.17440 0.81387 0.75287 0.41416 0.90048 0.89238 0.78539 -0.16155 -0.09432 0.19872 1.17439 0.81391 0.75291 0.39552 0.90246 0.88666 0.79183 -0.11841 -0.19965 0.19502 1.17425 0.81421 0.72164 0.64455 0.88450 0.87155 0.91862 0.11048 0.14129 0.19327 1.17426 0.81418 0.71963 0.69137 0.87582 0.91508 0.88030 0.13111 0.21666 0.13943 1.17437 0.81402 0.74890 0.57276 0.93012 0.91359 0.77700 0.16660 0.03703 0.26315 1.17440 0.81403 0.75196 0.55362 0.91441 0.91869 0.77949 0.08073 0.19388 0.26389 1.17438 0.81414 0.75012 0.52621 0.92237 0.91499 0.77927 0.08961 0.06749 0.23956 1.17425 0.81433 0.72293 0.70224 0.87259 0.91195 0.91977 0.14457 0.22643 0.22984 1.17427 0.81435 0.72563 0.68843 0.89865 0.92305 0.87549 0.20194 0.23407 0.15845 0.51436 0.27951 0.51925 0.25934 0.51698 0.25433 0.51753 0.27684 0.51559 0.24956 0.51486 0.25720 0.51296 0.27585 0.51059 0.26416 0.51609 0.26697 0.51624 0.26843 0.51879 0.24809 0.51751 0.25805 0.51699 0.26317 0.51123 0.27429 0.51005 0.26673 0.51221 0.27841 0.51030 0.26265 0.51156 0.27694 0.51362 0.25103 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 -0.227779 -0.372049 -0.373623 -0.479070 0.098037 0.323598 0.405359 -0.474353 -0.557841 -0.397546 -0.445093 -0.278145 -0.718899 -0.694330 0.206128 0.221408 0.228692 0.205622 0.234845 0.227936 0.211198 0.225247 0.216945 0.215335 0.233126 0.224437 0.219839 0.214480 0.223219 0.209382 0.227045 0.211500 0.235350 0.00000 6.64798195e-01 -4.47213013e-01 -1.11535469e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6897 -1.1367 -0.2835 2.0561 -80.3994 -80.7710 -88.0494 -0.6912 1.3982 1.6684 2.6738 2.3023 -4.9761 -0.6912 1.3982 1.6684 -6.5378 13.9135 -9.4164 -0.7167 2.2173 -4.0775 4.9186 -2.2006 0.9653 -0.6003 -2105.1337 -1654.4809 -292.6322 -78.0948 -15.1550 -65.9232 -74.8891 -18.4978 -97.0924 -631.0763 -420.1006 -341.7293 -24.9344 -6.2324 -11.8750 0 -560.7121579 5.856E-9 2.04E-5 1.9879184,1.7116911,-3.6996096,-0.5139153,1.0394954,1.2404369 C01 [X(C13H19N1)] 0.6647982 -0.447213 -0.1115355 @ -0.000002677 0.000057693 -0.000049706 -0.000006107 0.000025630 0.000078615 -0.000053746 -0.000019703 -0.000053495 0.000010924 -0.000022834 0.000006093 0.000062191 -0.000088342 0.000017166 -0.000021320 -0.000013138 -0.000009732 -0.000006419 0.000046137 0.000010010 -0.000020033 -0.000003782 0.000019771 -0.000004986 0.000005113 0.000015000 0.000003589 0.000028774 -0.000002149 -0.000010494 -0.000015011 -0.000012399 0.000001263 0.000000077 -0.000000849 -0.000005633 -0.000028348 -0.000000265 -0.000001974 -0.000002732 -0.000013360 0.000004353 0.000001437 -0.000006004 -0.000003845 -0.000015245 -0.000006369 0.000008318 0.000009877 0.000017478 0.000017415 0.000015361 0.000005389 -0.000001084 0.000006916 0.000001025 -0.000009156 0.000003388 0.000005081 -0.000000069 0.000005050 -0.000003963 0.000015674 -0.000000674 -0.000003159 -0.000000320 -0.000001012 -0.000003406 -0.000002351 -0.000000536 -0.000012075 0.000001073 -0.000012488 0.000001254 0.000007904 0.000003030 -0.000003216 0.000000900 0.000002078 -0.000008769 0.000004268 0.000008366 0.000016472 -0.000001326 0.000001300 0.000004161 0.000007978 0.000015938 -0.000002439 0.000002754 -0.000001147 -0.000003741 0.000004173 0.000000657 -0.000006610 -0.000001235 -0.000011830 0.000004195 170.14579999999995 AuxInfo=1/0/N:13,14,8,9,12,4,10,11,2,3,6,7,5,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,13.3/rA:33NCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s5;s6;s7;s6;s7;s10s11;s8;s9;s2;s2;s3;s3;s4;s4;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000144950 EM64L-G09RevD.01 21-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:13,14,8,9,12,4,10,11,2,3,6,7,5,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,13.3/rA:33NCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s5;s6;s7;s6;s7;s10s11;s8;s9;s2;s2;s3;s3;s4;s4;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4404.inp" -scrdir="/scratch/" chk=000144950-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 000144950 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| 0.000203 0.000048 0.086226 0.021833 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.101032e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 900.6051038488 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:13,14,8,9,12,4,10,11,2,3,6,7,5,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,13.3/rA:33NCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s5;s6;s7;s6;s7;s10s11;s8;s9;s2;s2;s3;s3;s4;s4;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.494003 0.000000 1.491305 2.176990 0.000000 2.136578 1.566884 1.567664 0.000000 1.417348 2.649196 2.669556 3.550342 0.000000 2.455836 3.288660 3.846600 4.451728 1.442457 0.000000 2.500623 3.784288 3.278549 4.456530 1.438049 2.486654 0.000000 2.879624 3.166156 4.200263 4.355930 2.571426 1.527031 3.885658 0.000000 3.036288 4.192881 3.179780 4.453359 2.608623 3.911540 1.525619 5.179977 0.000000 3.746059 4.642368 5.072462 5.817056 2.464969 1.413566 2.840314 2.555757 4.360770 0.000000 3.774121 5.006450 4.660025 5.822396 2.459820 2.832272 1.417001 4.357040 2.517568 2.430052 0.000000 4.273428 5.368156 5.416446 6.406355 2.856803 2.463578 2.468816 3.860030 3.833332 1.410906 1.408742 0.000000 4.382478 4.664691 5.640118 5.798841 3.913306 2.603640 5.062344 1.543254 6.473918 2.952153 5.202084 4.341590 0.000000 3.357078 4.012265 3.482642 4.319966 3.265154 4.552063 2.564535 5.667370 1.551875 5.122799 3.543347 4.728651 7.079114 0.000000 2.187854 1.111593 2.872497 2.259679 3.038278 3.706736 3.945625 3.764789 4.219176 4.913869 5.110727 5.522806 5.246138 3.656422 0.000000 2.212812 1.104616 3.044716 2.275484 3.131166 3.295073 4.456023 2.670457 5.111389 4.654225 5.526347 5.623122 4.020203 5.019493 1.797578 0.000000 2.188052 3.036262 1.106484 2.287179 3.130499 4.163629 3.687688 4.448246 3.653260 5.327439 4.956461 5.667861 5.731346 4.291761 3.886826 3.685243 0.000000 2.213324 2.881447 1.108735 2.239426 3.108603 4.470697 3.259079 5.072452 2.647974 5.552759 4.653038 5.642873 6.539220 2.779910 3.236322 3.899249 1.798461 0.000000 2.995095 2.272585 2.269894 1.100409 4.349321 5.351048 5.071784 5.330110 4.795570 6.676918 6.466803 7.167424 6.798415 4.352156 2.504019 3.034427 3.050918 2.469357 0.000000 2.820398 2.241924 2.246492 1.100947 4.204780 4.896898 5.241025 4.509457 5.358819 6.296941 6.559188 7.022670 5.800664 5.376478 3.100101 2.488738 2.507301 3.077902 1.799157 0.000000 3.047363 2.827104 4.395489 4.212033 2.984303 2.172448 4.320107 1.110658 5.495719 3.193728 4.888559 4.455450 2.164310 5.680889 3.212506 2.144323 4.856123 5.229545 5.061541 4.417562 0.000000 2.555226 2.846403 3.601770 3.711357 2.695154 2.139485 4.075556 1.108854 5.191901 3.346241 4.782398 4.515693 2.179089 5.742942 3.713245 2.346345 3.681612 4.601059 4.763807 3.672055 1.765688 0.000000 4.099493 5.289585 4.214228 5.539161 3.485253 4.633342 2.148119 6.016644 1.106414 4.794042 2.548176 3.956791 7.195489 2.172356 5.278199 6.185000 4.558434 3.615184 5.847042 6.427420 6.400117 6.097302 0.000000 2.974586 4.175088 2.627165 4.058171 2.928239 4.305099 2.191059 5.403193 1.106373 4.939350 3.302257 4.554530 6.721072 2.184998 4.402012 5.126813 2.891170 1.989295 4.401053 4.867380 5.788681 5.184989 1.763920 0.000000 4.623730 5.359578 5.987058 6.603408 3.456697 2.170789 3.935095 2.752460 5.455100 1.094843 3.419881 2.167273 2.555501 6.178257 5.644352 5.172289 6.196459 6.554568 7.499866 6.980356 3.363628 3.667675 5.861048 6.020873 0.000000 4.660518 5.905787 5.355307 6.605837 3.448538 3.929778 2.166396 5.454283 2.675687 3.426587 1.097511 2.173526 6.264436 3.699036 5.933860 6.516444 5.625658 5.155021 7.155653 7.394555 5.970139 5.853638 2.232986 3.497867 4.327968 0.000000 5.368841 6.442813 6.494688 7.501709 3.952280 3.454251 3.459098 4.734403 4.694913 2.181102 2.179782 1.095478 4.954225 5.583109 6.556890 6.657452 6.708865 6.683573 8.255119 8.110502 5.328006 5.455292 4.617543 5.452556 2.500433 2.509751 0.000000 4.922456 4.956338 6.068217 5.995024 4.721299 3.538147 5.978621 2.185053 7.319345 4.044839 6.243119 5.438016 1.105536 7.851609 5.594643 4.124647 6.120208 7.052534 6.985729 5.817719 2.506945 2.473267 8.110721 7.478253 3.638245 7.317762 6.058516 0.000000 4.718222 5.274600 5.862008 6.250353 4.119365 2.856835 5.107076 2.200882 6.537929 2.952043 5.104878 4.199413 1.105181 7.362004 5.950077 4.755548 5.771407 6.743293 7.301488 6.218140 3.097967 2.579310 7.158419 6.719737 2.514813 6.108815 4.714548 1.788739 0.000000 5.011384 5.239618 6.382530 6.531879 4.361079 2.947910 5.373896 2.210287 6.839555 2.900325 5.304057 4.256771 1.105433 7.354979 5.629462 4.614181 6.588396 7.198365 7.467947 6.643789 2.516215 3.111618 7.490121 7.243541 2.205697 6.324322 4.702878 1.780311 1.787537 0.000000 3.971199 4.526787 4.396588 5.115171 3.605638 4.670531 2.825654 5.858982 2.196493 5.017208 3.444399 4.516363 7.186190 1.104893 3.995451 5.429567 5.236771 3.818280 5.157587 6.181266 5.794116 6.132963 2.515528 3.102781 6.012749 3.508184 5.249839 8.015587 7.520085 7.295736 0.000000 4.199674 4.772261 3.981770 4.787660 4.275098 5.613710 3.522131 6.696631 2.205350 6.191005 4.449527 5.718560 8.130731 1.106142 4.400260 5.837130 4.727997 3.049556 4.614413 5.837472 6.703519 6.683911 2.522063 2.507713 7.257263 4.420806 6.523471 8.876173 8.389826 8.443646 1.791561 0.000000 2.733231 3.067393 2.879291 3.400887 3.019110 4.289945 2.836422 5.162775 2.206914 5.112315 4.021414 5.021923 6.652278 1.104545 2.627197 4.101329 3.861486 2.325918 3.378511 4.489170 5.032107 5.169272 3.102013 2.577245 6.121878 4.426854 5.976851 7.312948 7.056822 6.979788 1.781937 1.791702 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:13,14,8,9,12,4,10,11,2,3,6,7,5,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,13.3/rA:33NCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s5;s6;s7;s6;s7;s10s11;s8;s9;s2;s2;s3;s3;s4;s4;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8026293 0.6430647 0.3867114 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= 7131 LenP2D= 23969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.13D-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 -560.432987106762 -560.526120928697 -0.093133821935 -560.699317109780 -0.173196181083 -560.697923374678 0.001393735102 -560.711577227696 -0.013653853018 -560.712136244689 -0.000559016993 -560.712148135798 -0.000011891109 -560.712149336508 -0.000001200710 -560.712180597816 -0.000031261308 -560.712180752484 -0.000000154669 -560.712180840254 -0.000000087769 -560.712180996754 -0.000000156500 -560.712181002176 -0.000000005421 -560.712181002341 -0.000000000166 -560.712181002377 -0.000000000035 -560.712181002385 -0.000000000008 -560.712181002 16 5.576783015559e+02 -3.102374661180e+03 1.083379074773e+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=129783523. 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= 2.94D+02 8.63D+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= 6.77D+01 1.32D+00. 99 vectors produced by pass 2 Test12= 6.55D-15 1.00D-09 XBig12= 1.78D-01 3.87D-02. 99 vectors produced by pass 3 Test12= 6.55D-15 1.00D-09 XBig12= 3.55D-05 4.30D-04. 47 vectors produced by pass 4 Test12= 6.55D-15 1.00D-09 XBig12= 2.86D-09 4.13D-06. 3 vectors produced by pass 5 Test12= 6.55D-15 1.00D-09 XBig12= 1.82D-13 3.09D-08. 2 vectors produced by pass 6 Test12= 6.55D-15 1.00D-09 XBig12= 3.03D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 448 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.738 8.182 171.861 5.483 -3.694 95.957 297.632 23.637 310.598 20.024 -10.292 159.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1943.800S 2017-07-21T23:04:46.000+02:00 -13.99499 -9.92731 -9.92685 -9.92538 -9.90289 -9.89575 -9.89515 -9.89107 -9.88895 -9.88457 -9.88350 -9.88318 -9.87935 -9.87846 -0.85975 -0.76517 -0.71104 -0.69715 -0.67887 -0.63309 -0.61913 -0.61682 -0.56312 -0.55788 -0.52863 -0.49681 -0.48702 -0.46177 -0.44018 -0.41460 -0.41101 -0.39114 -0.38091 -0.38046 -0.37009 -0.36163 -0.34843 -0.34011 -0.32695 -0.32361 -0.31601 -0.31425 -0.31215 -0.30243 -0.29891 -0.28800 -0.27971 -0.27570 -0.27100 -0.21918 -0.19777 -0.15311 -0.01861 -0.01610 0.04879 0.07168 0.07200 0.09553 0.10490 0.11006 0.11602 0.11792 0.12626 0.13603 0.13841 0.14184 0.14853 0.15746 0.16348 0.16842 0.16943 0.17169 0.17792 0.18635 0.18704 0.19192 0.20044 0.20885 0.21674 0.22473 0.23522 0.24246 0.24604 0.25873 0.26379 0.26914 0.27094 0.27485 0.28452 0.29256 0.30138 0.30757 0.31811 0.32939 0.33550 0.33734 0.35436 0.36818 0.37713 0.38529 0.38690 0.39135 0.39374 0.40614 0.41438 0.42264 0.42449 0.43213 0.43986 0.45259 0.46048 0.47284 0.47918 0.48559 0.50198 0.52113 0.52363 0.54472 0.55236 0.57096 0.59859 0.63139 0.64257 0.65406 0.67498 0.67674 0.72741 0.74684 0.81611 0.83425 0.85744 0.89522 0.90884 0.91646 0.94235 0.95317 0.96522 0.97659 1.00493 1.01621 1.02540 1.04695 1.06260 1.07856 1.09681 1.09965 1.10560 1.10848 1.12863 1.15513 1.17045 1.18563 1.19287 1.21065 1.22751 1.24782 1.25989 1.27328 1.30719 1.37067 1.38238 1.43955 1.48856 1.57472 22.33726 22.50601 22.55744 22.57073 22.58543 22.60974 22.63754 22.64493 22.66958 22.68563 22.72521 22.73792 22.81798 31.57988 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 -0.227786 -0.371903 -0.373585 -0.479093 0.097910 0.323736 0.405410 -0.474479 -0.558058 -0.397608 -0.445044 -0.278136 -0.718862 -0.694272 0.206102 0.221385 0.228718 0.205608 0.234842 0.227917 0.211207 0.225284 0.216975 0.215383 0.233156 0.224429 0.219815 0.214479 0.223218 0.209366 0.227043 0.211502 0.235341 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 -0.227786 0.055583 0.060741 -0.016334 0.097910 0.323736 0.405410 -0.037988 -0.125700 -0.164452 -0.220616 -0.058321 -0.071798 -0.020386 0.00000 -5.38840965e-01 -5.99240915e-01 6.96314555e-02 1.75737820e+02 8.18208258e+00 1.71861279e+02 5.48258341e+00 -3.69439825e+00 9.59565432e+01 -10.6713 -0.0005 -0.0004 0.0005 2.6965 7.3229 47.3256 66.6847 81.2124 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 47.1779 66.6462 81.1731 121.6540 131.8332 153.0346 173.2496 178.8368 205.6971 237.5607 253.9176 287.0244 317.4527 338.8248 359.1328 399.5897 503.2705 527.2604 550.1793 560.4651 605.5642 728.1210 744.3137 762.5943 765.3018 789.1032 817.9220 850.5352 863.2591 869.7922 902.7904 943.8695 953.4521 960.7398 973.8498 1008.8547 1020.6668 1045.3254 1063.2730 1075.5928 1082.5990 1098.0992 1105.2468 1108.3140 1121.8818 1166.2787 1178.0774 1192.6892 1230.3845 1234.2682 1240.2323 1255.6772 1260.9225 1279.1731 1302.5841 1308.6187 1324.8689 1341.4813 1371.7656 1382.2154 1393.8335 1448.2457 1452.2461 1467.0594 1468.9368 1471.6127 1480.2674 1481.2574 1490.5522 1494.0526 1498.5577 1510.3391 1579.7293 1600.7501 2936.9571 2948.9975 2958.5794 2978.5580 2980.3983 2989.7528 2998.9536 3013.1683 3021.9824 3032.8327 3047.5340 3072.0887 3073.9444 3079.6816 3082.6399 3110.0791 3120.1109 3134.5345 3157.3972 3.3010 2.4363 2.3006 2.8997 2.5295 2.1277 2.7854 2.6667 1.1141 2.3138 2.8955 1.5346 3.0036 2.6002 3.7571 3.5495 3.4404 3.9561 3.7039 3.5768 3.5008 3.4055 2.2824 1.2271 1.4892 1.1854 1.5129 1.1716 3.0853 2.9823 1.3424 2.9857 2.6541 1.3376 2.2079 1.7274 4.8468 1.8721 1.9370 2.8388 1.5569 1.4775 1.2666 2.5805 1.6268 1.3533 1.1725 1.1904 2.6958 1.3852 1.3863 1.2813 1.2950 1.4563 1.6463 1.5133 1.8739 2.8758 3.4752 1.2109 1.2167 2.5138 1.8431 1.0849 1.1743 1.2720 1.0987 1.0611 1.0532 1.0926 1.0908 1.1070 7.2834 5.6679 1.0651 1.0623 1.0601 1.0351 1.0358 1.0601 1.0961 1.1043 1.0954 1.0996 1.0618 1.0990 1.0995 1.1003 1.1004 1.0873 1.1083 1.0894 1.0981 0.0043 0.0064 0.0089 0.0253 0.0259 0.0294 0.0493 0.0503 0.0278 0.0769 0.1100 0.0745 0.1783 0.1759 0.2855 0.3339 0.5134 0.6480 0.6606 0.6620 0.7564 1.0637 0.7450 0.4204 0.5139 0.4349 0.5963 0.4994 1.3547 1.3293 0.6446 1.5672 1.4215 0.7274 1.2337 1.0359 2.9749 1.2052 1.2902 1.9350 1.0751 1.0497 0.9116 1.8676 1.2064 1.0846 0.9587 0.9977 2.4044 1.2433 1.2564 1.1903 1.2131 1.4039 1.6457 1.5269 1.9380 3.0492 3.8529 1.3631 1.3927 3.1065 2.2903 1.3757 1.4930 1.6230 1.4184 1.3718 1.3786 1.4370 1.4432 1.4877 10.7091 8.5570 5.4131 5.4431 5.4674 5.4104 5.4210 5.5828 5.8081 5.9071 5.8942 5.9594 5.8099 6.1111 6.1213 6.1487 6.1607 6.1966 6.3570 6.3064 6.4498 0.1915 1.2462 0.9215 4.2198 0.6665 3.5089 4.1281 0.7581 0.3418 3.5997 0.1125 0.0974 3.5868 2.0665 3.2415 3.1271 0.8397 2.7299 1.9567 0.8098 2.2318 1.3742 12.7706 39.6736 0.5241 4.7176 23.4263 4.2050 5.9812 4.6881 0.4615 7.2253 2.6188 0.9373 3.6973 1.7357 0.6237 11.4652 2.9035 13.4801 0.5288 10.2576 13.5774 9.9902 16.2492 2.0177 0.4577 3.6849 0.3429 1.6939 17.8063 1.2157 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