Gaussian 09 GINC-KIMIK2020 CBGUSER 000168131 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.19529999999992 1 1 AuxInfo=1/0/N:19,18,14,13,16,12,9,17,11,15,10,8,5,6,4,7,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38NN2C3C3C3C3C3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s5s6;s4;s9;s1s10;s6;s5;s8;s12;s1;s2s15;s10;s15;s9;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16027.inp" -scrdir="/scratch/" chk=000168131.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 000168131 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 6 6 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 3 11 16 7 17 4 7 5 9 8 13 7 8 12 14 10 20 11 18 21 15 22 23 24 25 26 27 28 17 19 29 30 31 32 33 34 35 36 37 38 1.35 1.3389 1.4708 1.3496 1.3522 1.4167 1.4004 1.397 1.4013 1.3928 1.4995 1.4105 1.4039 1.4016 1.5011 1.3893 1.0849 1.3834 1.4888 1.0848 1.3869 1.0853 1.0952 1.0923 1.0946 1.0936 1.0945 1.0941 1.3787 1.4866 1.0934 1.0934 1.0954 1.0855 1.0946 1.0954 1.0953 1.0952 1.0945 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 3 11 7 1 1 4 3 3 5 4 4 8 7 7 8 2 2 3 5 5 6 4 4 10 9 9 11 1 1 10 6 6 15 5 5 5 23 23 24 8 8 8 26 26 27 12 12 17 1 1 1 29 29 30 2 2 15 10 10 10 33 33 34 15 15 15 36 36 37 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 16 16 17 4 7 7 5 9 9 8 13 13 8 12 12 3 6 6 6 14 14 10 20 20 11 18 18 10 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 17 19 19 29 30 31 30 31 31 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 123.4871 123.915 112.5978 118.6206 118.0979 120.0749 121.8272 118.9873 118.9816 122.0312 120.008 121.0629 118.9291 120.5802 118.3066 121.1132 120.8153 121.278 117.9067 120.6906 118.4212 120.8881 120.1939 122.746 117.0473 118.738 120.7036 120.5585 120.5015 118.6193 120.8791 120.3151 122.6395 117.0272 112.2255 113.6058 110.3468 102.2723 109.4391 108.6113 112.5823 110.3086 113.2704 109.0593 102.1858 109.0925 117.4393 121.2897 121.271 109.1822 109.1819 111.406 115.046 105.994 105.9875 124.0405 114.4252 121.5343 110.1222 111.5752 110.7662 108.3121 108.8916 107.0684 111.5287 110.1603 110.7385 108.2915 107.124 108.8935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 16 16 3 3 16 16 3 3 3 11 11 11 17 17 7 7 1 1 7 7 1 1 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 4 8 8 8 8 8 12 12 7 7 12 12 7 7 8 8 5 5 5 6 6 6 4 4 20 20 9 9 18 18 9 9 9 11 11 11 6 6 22 22 12 12 19 19 12 12 12 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 15 3 3 3 3 11 11 11 11 16 16 16 16 16 16 7 7 17 17 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 8 8 8 8 13 13 13 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 14 14 10 10 10 10 11 11 11 11 18 18 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 19 19 4 7 4 7 10 21 10 21 29 30 31 29 30 31 3 6 15 32 5 9 5 9 2 6 2 6 8 13 8 13 10 20 10 20 6 14 6 14 23 24 25 23 24 25 2 3 2 3 5 14 5 14 15 22 15 22 26 27 28 26 27 28 11 18 11 18 1 21 1 21 33 34 35 33 34 35 17 19 17 19 2 32 2 32 36 37 38 36 37 38 -0.0052 179.99 179.9941 -0.0106 0.0107 179.895 -179.9888 -0.1044 -63.2738 63.282 -179.9999 116.7257 -116.7186 -0.0005 -179.9805 0.0048 -0.0057 -179.921 179.9904 -0.0049 -0.0048 179.9999 0.0001 -179.9858 179.9952 0.0093 0.0 -179.9777 179.9952 0.0175 0.0097 178.669 -179.9855 -1.3261 0.0 -179.987 179.9782 -0.0088 -143.3635 -27.9496 94.2947 36.6586 152.0725 -85.6833 -179.995 -0.0092 0.0003 179.9861 0.0047 179.9914 -179.9905 -0.0038 -0.005 178.3956 179.9903 -1.6091 145.5638 -92.3618 30.2413 -34.4231 87.6512 -149.7457 -0.0045 -179.9951 -178.7385 1.2709 -0.0055 -179.8872 179.9851 0.1034 78.3509 -161.3372 -42.1608 -101.6395 18.6724 137.8487 0.0043 179.9948 -178.4838 1.5068 0.0011 179.9106 -179.9895 -0.0799 161.934 -77.7848 42.7364 -18.0759 102.2053 -137.2734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10569 LenP2D= 34497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.42D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00093 0.00141 0.00226 0.00692 0.00919 0.01319 0.01584 0.01600 0.01664 0.01723 0.01760 0.01776 0.02021 0.02085 0.02102 0.02106 0.02173 0.02196 0.02226 0.02241 0.02302 0.02356 0.02408 0.02456 0.06490 0.06925 0.07045 0.07181 0.07281 0.07306 0.07336 0.07344 0.07376 0.07580 0.14248 0.15448 0.15669 0.15789 0.15973 0.15982 0.15998 0.16001 0.16004 0.16007 0.16017 0.16037 0.16056 0.16100 0.16121 0.16143 0.16273 0.16323 0.16624 0.21412 0.23506 0.23576 0.23589 0.23859 0.24702 0.24867 0.25015 0.25037 0.25112 0.25460 0.28257 0.31122 0.32430 0.33243 0.33603 0.33803 0.33963 0.34154 0.34207 0.34216 0.34221 0.34261 0.34274 0.34319 0.34332 0.34348 0.34410 0.34461 0.34557 0.34620 0.35026 0.35307 0.35381 0.35440 0.35558 0.35786 0.37686 0.40069 0.42679 0.43464 0.43932 0.44506 0.45399 0.46058 0.47232 0.47745 0.49427 0.50282 0.52525 0.53199 0.58189 0.75280 0.93268 RFO step: Lambda=-6.58320258D-09. 1 2 3 0.00184827 0.00000454 0.00000000 0.00000437 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.65575 2.59362 2.84237 2.60684 2.54139 2.73595 2.75125 2.76555 2.69022 2.63965 2.87155 2.72624 2.76048 2.70316 2.86684 2.65614 2.06402 2.65627 2.85765 2.06256 2.65223 2.06515 2.07191 2.09036 2.09040 2.08998 2.08994 2.07218 2.70467 2.85342 2.07357 2.07349 2.07976 2.07246 2.08734 2.08286 2.08796 2.08738 2.09118 2.08292 2.11702 2.15894 2.00723 2.08461 2.05601 2.15488 2.07230 2.11969 2.07385 2.08964 2.09223 2.04434 2.14662 2.13132 2.03800 2.11387 2.09235 2.12224 2.06860 2.08224 2.15422 2.04672 2.13341 2.08275 2.06702 2.03573 2.14082 2.10663 2.15035 2.02302 2.10981 2.12538 2.08587 2.07194 1.96671 1.94548 1.94551 1.86221 1.86218 1.87637 1.93654 1.93661 1.97948 1.86973 1.86810 1.86813 2.03392 2.14455 2.10469 1.92269 1.92284 1.88027 1.87646 1.93071 1.93134 2.16221 2.02720 2.09377 1.93782 1.95457 1.93663 1.88056 1.87102 1.87982 1.94360 1.93410 1.95140 1.86592 1.88723 1.87808 -0.00202 3.13949 3.13841 -0.00328 0.00048 -3.14145 -3.14004 0.00122 -1.02987 1.03748 -3.13736 2.11062 -2.10522 0.00313 -3.14158 -0.00290 -0.00178 3.13846 -3.14001 0.00155 0.00167 -3.13996 -0.00454 3.13987 3.13696 -0.00181 -0.00081 3.14075 3.14082 -0.00081 0.00044 -3.14136 -3.14119 0.00020 0.00011 -3.14154 -3.14145 0.00009 -3.14024 -1.04701 1.04974 0.00132 2.09454 -2.09190 -3.13754 0.00118 0.00279 3.14151 -0.00031 3.14133 -3.14059 0.00105 0.00194 -3.13949 -3.14090 0.00086 2.10158 -2.10512 -0.00172 -1.04006 1.03642 3.13982 -0.00194 3.13845 3.13986 -0.00294 0.00151 -3.13973 -3.13890 0.00304 1.00192 3.10492 -1.07702 -2.14093 -0.03792 2.06332 -0.00612 3.12791 3.13531 -0.01384 0.00622 -3.13397 -3.12800 0.01500 2.34311 -1.86542 0.22972 -0.80634 1.26832 -2.91973 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00008 0.00006 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00007 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00009 0.00002 0.00003 -0.00001 -0.00001 0.00005 0.00020 -0.00015 0.00000 0.00000 0.00015 -0.00021 0.00018 0.00021 0.00029 0.00031 -0.00008 -0.00005 -0.00017 -0.00014 -0.00037 -0.00032 -0.00036 -0.00027 -0.00022 -0.00026 -0.00019 -0.00023 -0.00010 -0.00019 -0.00019 -0.00010 -0.00021 -0.00013 0.00000 0.00004 0.00002 0.00006 0.00009 0.00005 0.00001 -0.00004 -0.00009 -0.00009 0.00000 0.00000 0.00018 0.00020 0.00022 0.00025 0.00029 0.00025 0.00023 0.00024 0.00020 0.00018 0.00025 0.00021 0.00025 0.00021 -0.00034 -0.00036 -0.00033 -0.00035 0.00005 0.00006 0.00005 0.00006 0.00010 0.00014 0.00017 0.00012 0.00016 0.00019 0.00019 0.00035 0.00020 0.00035 -0.00012 -0.00015 -0.00027 -0.00030 0.00463 0.00457 0.00467 0.00479 0.00473 0.00484 -0.00035 -0.00059 -0.00035 -0.00059 0.00038 0.00048 0.00062 0.00071 0.00577 0.00579 0.00542 0.00551 0.00554 0.00517 2.65569 2.59367 2.84236 2.60686 2.54140 2.73599 2.75126 2.76554 2.69020 2.63965 2.87156 2.72622 2.76048 2.70315 2.86684 2.65618 2.06403 2.65624 2.85767 2.06256 2.65222 2.06515 2.07191 2.09037 2.09040 2.08998 2.08993 2.07219 2.70469 2.85339 2.07357 2.07348 2.07977 2.07246 2.08737 2.08285 2.08792 2.08731 2.09125 2.08292 2.11702 2.15893 2.00724 2.08461 2.05602 2.15489 2.07227 2.11970 2.07384 2.08965 2.09224 2.04432 2.14663 2.13133 2.03800 2.11385 2.09234 2.12223 2.06861 2.08223 2.15420 2.04675 2.13341 2.08277 2.06701 2.03574 2.14075 2.10670 2.15034 2.02301 2.10983 2.12538 2.08585 2.07195 1.96674 1.94544 1.94552 1.86219 1.86221 1.87636 1.93651 1.93669 1.97943 1.86974 1.86808 1.86814 2.03391 2.14455 2.10470 1.92270 1.92284 1.88027 1.87650 1.93070 1.93130 2.16221 2.02719 2.09378 1.93773 1.95460 1.93666 1.88055 1.87102 1.87987 1.94381 1.93394 1.95141 1.86592 1.88738 1.87787 -0.00183 3.13969 3.13870 -0.00296 0.00040 -3.14150 -3.14021 0.00107 -1.03024 1.03716 -3.13772 2.11035 -2.10543 0.00287 3.14141 -0.00313 -0.00187 3.13827 -3.14020 0.00145 0.00146 -3.14008 -0.00455 3.13990 3.13698 -0.00176 -0.00071 3.14080 3.14082 -0.00085 0.00035 -3.14145 -3.14119 0.00019 0.00028 -3.14134 -3.14122 0.00034 -3.13995 -1.04676 1.04996 0.00156 2.09474 -2.09171 -3.13729 0.00139 0.00304 -3.14146 -0.00065 3.14097 -3.14093 0.00070 0.00199 -3.13943 -3.14085 0.00092 2.10168 -2.10498 -0.00155 -1.03994 1.03658 3.14002 -0.00174 3.13880 3.14006 -0.00258 0.00140 -3.13987 -3.13917 0.00275 1.00655 3.10949 -1.07235 -2.13614 -0.03319 2.06815 -0.00647 3.12732 3.13495 -0.01444 0.00660 -3.13349 -3.12738 0.01572 2.34888 -1.85963 0.23514 -0.80082 1.27386 -2.91456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.010372 0.001848 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.054917e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 6 6 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 3 11 16 7 17 4 7 5 9 8 13 7 8 12 14 10 20 11 18 21 15 22 23 24 25 26 27 28 17 19 29 30 31 32 33 34 35 36 37 38 1.4054 1.3725 1.5041 1.3795 1.3448 1.4478 1.4559 1.4635 1.4236 1.3968 1.5196 1.4427 1.4608 1.4304 1.5171 1.4056 1.0922 1.4056 1.5122 1.0915 1.4035 1.0928 1.0964 1.1062 1.1062 1.106 1.106 1.0966 1.4312 1.51 1.0973 1.0972 1.1006 1.0967 1.1046 1.1022 1.1049 1.1046 1.1066 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 3 11 7 1 1 4 3 3 5 4 4 8 7 7 8 2 2 3 5 5 6 4 4 10 9 9 11 1 1 10 6 6 15 5 5 5 23 23 24 8 8 8 26 26 27 12 12 17 1 1 1 29 29 30 2 2 15 10 10 10 33 33 34 15 15 15 36 36 37 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 16 16 17 4 7 7 5 9 9 8 13 13 8 12 12 3 6 6 6 14 14 10 20 20 11 18 18 10 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 17 19 19 29 30 31 30 31 31 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 121.2961 123.6979 115.006 119.4392 117.8004 123.4655 118.734 121.4494 118.823 119.7276 119.8757 117.1318 122.9925 122.1155 116.7687 121.1158 119.8827 121.5953 118.5219 119.3035 123.4279 117.2687 122.2354 119.333 118.4316 116.6387 122.6601 120.7012 123.2062 115.9107 120.8831 121.7751 119.5115 118.7133 112.6844 111.4678 111.4696 106.6967 106.6952 107.5078 110.9556 110.9598 113.4159 107.1276 107.034 107.0361 116.5348 122.8739 120.5899 110.1621 110.1706 107.7314 107.5133 110.6216 110.6575 123.8857 116.1501 119.9642 111.0287 111.9889 110.9605 107.7479 107.2018 107.7058 111.3602 110.8157 111.8071 106.9094 108.13 107.6059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 16 16 3 3 16 16 3 3 3 11 11 11 17 17 7 7 1 1 7 7 1 1 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 4 8 8 8 8 8 12 12 7 7 12 12 7 7 8 8 5 5 5 6 6 6 4 4 20 20 9 9 18 18 9 9 9 11 11 11 6 6 22 22 12 12 19 19 12 12 12 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 3 3 3 3 11 11 11 11 16 16 16 16 16 16 7 7 17 17 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 8 8 8 8 13 13 13 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 14 14 10 10 10 10 11 11 11 11 18 18 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 19 4 7 4 7 10 21 10 21 29 30 31 29 30 31 3 6 15 32 5 9 5 9 2 6 2 6 8 13 8 13 10 20 10 20 6 14 6 14 23 24 25 23 24 25 2 3 2 3 5 14 5 14 15 22 15 22 26 27 28 26 27 28 11 18 11 18 1 21 1 21 33 34 35 33 34 35 17 19 17 19 2 32 2 32 36 37 38 36 37 -0.1155 179.8794 179.8174 -0.1877 0.0274 -179.9918 -179.911 0.0698 -59.007 59.4433 -179.7575 120.9297 -120.62 0.1792 180.0005 -0.1661 -0.1018 179.8205 -179.9092 0.0889 0.0956 -179.9063 -0.2603 179.9012 179.7345 -0.104 -0.0462 179.9516 179.9557 -0.0465 0.025 -179.9868 -179.9769 0.0113 0.0061 -179.997 -179.9916 0.0054 -179.9223 -59.9893 60.1454 0.0755 120.0085 -119.8568 -179.768 0.0676 0.1598 -180.0046 -0.0179 179.9849 -179.9427 0.0602 0.1111 -179.8794 -179.9603 0.0492 120.4119 -120.6146 -0.0984 -59.5911 59.3825 179.8986 -0.1109 179.8201 179.9008 -0.1683 0.0867 -179.8932 -179.8457 0.1744 57.4058 177.899 -61.7089 -122.666 -2.1727 118.2194 -0.3508 179.2162 179.6398 -0.7933 0.3565 -179.563 -179.221 0.8595 134.2504 -106.8808 13.1618 -46.1997 72.6692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15918 0.83091 0.84451 0.66606 1.03422 1.02620 1.04662 0.03468 0.05900 0.36260 1.15967 0.83027 0.88157 0.74994 1.01520 1.11300 0.82757 -0.01039 0.16295 0.29908 1.17420 0.81365 0.76359 0.30074 0.94549 0.87415 0.82582 -0.01900 -0.03096 0.17124 1.17423 0.81368 0.75956 0.38822 0.94452 0.93505 0.78796 -0.16329 -0.16568 0.21194 1.17429 0.81372 0.75089 0.41534 0.93397 0.91430 0.77292 0.00449 -0.08937 0.20160 1.17423 0.81366 0.75874 0.38545 0.94811 0.93808 0.77978 -0.17086 -0.25768 0.21075 1.17417 0.81370 0.75870 0.33802 0.92493 0.91069 0.82637 0.10361 0.18888 0.21524 1.17434 0.81368 0.75559 0.42638 0.93594 0.92289 0.74337 0.02544 -0.09717 0.19269 1.17434 0.81378 0.75559 0.60008 0.94150 0.96630 0.72373 0.07311 0.17517 0.19890 1.17433 0.81387 0.76022 0.36578 0.94475 0.92513 0.74758 -0.15510 -0.22691 0.20334 1.17431 0.81386 0.76538 0.50483 0.84216 1.00018 0.78000 0.17136 0.17650 0.18115 1.17431 0.81381 0.75185 0.59858 0.93865 0.96161 0.74235 0.08715 0.16936 0.20981 1.17410 0.81427 0.72091 0.73276 0.93871 0.89045 0.94015 0.23221 0.15908 0.24225 1.17410 0.81427 0.72072 0.73674 0.93610 0.89565 0.93845 0.22344 0.16606 0.24345 1.17436 0.81385 0.76442 0.35338 0.94191 0.93973 0.73038 -0.15327 -0.23964 0.20147 1.17422 0.81415 0.74356 0.70321 0.96763 0.74209 0.99305 0.10157 0.08475 0.24185 1.17436 0.81392 0.76701 0.53399 0.87911 0.98374 0.75004 0.24516 0.20626 0.19768 1.17411 0.81430 0.72341 0.73983 0.86266 0.95670 0.94880 0.12152 0.22988 0.22314 1.17412 0.81429 0.72369 0.73699 0.86948 0.95477 0.94375 0.13003 0.23507 0.22171 0.51524 0.20505 0.51366 0.19822 0.51752 0.20882 0.51173 0.21880 0.51699 0.24535 0.50885 0.22204 0.51455 0.24015 0.50806 0.22255 0.51300 0.21572 0.50709 0.21023 0.50709 0.20990 0.51677 0.25746 0.51996 0.19728 0.50745 0.22664 0.51106 0.24932 0.50900 0.23813 0.51086 0.24650 0.50776 0.23190 0.50973 0.24303 -2.4323 -0.5326 -0.1022 2.4920 -52.4410 -78.7254 -111.0083 4.8531 -0.1331 0.0452 28.2839 1.9995 -30.2834 4.8531 -0.1331 0.0452 -11.9614 -9.5149 -1.6000 -14.6616 -28.1199 -1.7927 0.2938 -2.1004 1.1769 -0.4152 -3535.0362 -1923.2265 -145.4987 -15.7281 2.9865 41.5193 -1.9376 -2.7023 0.9278 -973.0661 -795.9339 -387.2516 0.9453 -2.0646 -1.9918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:19,18,14,13,16,12,9,17,11,15,10,8,5,6,4,7,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38NN2C3C3C3C3C3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s5s6;s4;s9;s1s10;s6;s5;s8;s12;s1;s2s15;s10;s15;s9;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.918258 0.000000 1.405361 2.454357 0.000000 2.443174 3.760355 1.447803 0.000000 3.798267 4.290836 2.539452 1.463464 0.000000 3.805018 2.463647 2.491334 2.840786 2.466259 0.000000 2.520164 1.379481 1.455899 2.498490 2.911411 1.442663 0.000000 4.317652 3.804502 2.914742 2.475770 1.396842 1.460785 2.540845 0.000000 2.789585 4.925610 2.471865 1.423605 2.496917 4.264391 3.794955 3.768209 0.000000 2.443897 5.175190 2.872427 2.477278 3.801961 5.153714 4.327912 4.952049 1.405568 0.000000 1.372486 4.290325 2.421295 2.795644 4.258806 4.910924 3.772583 5.117041 2.392306 1.405640 0.000000 4.965875 2.811512 3.778235 4.270809 3.779219 1.430449 2.446703 2.517883 5.694369 6.545745 6.182666 0.000000 4.985344 5.808214 3.895348 2.545406 1.519560 3.890169 4.428817 2.563562 2.864731 4.266949 5.114550 5.080831 0.000000 5.833487 5.005175 4.429349 3.898398 2.566598 2.542845 3.892253 1.517065 5.063363 6.342319 6.612771 2.897708 3.060030 0.000000 5.187931 2.450184 4.276765 5.130148 4.942174 2.475959 2.820870 3.811045 6.519906 7.148352 6.521696 1.403497 6.341677 4.299813 0.000000 1.504118 2.702968 2.565730 3.861255 5.102715 4.482892 3.042925 5.350343 4.288377 3.763714 2.427214 5.337367 6.400253 6.822903 5.152992 0.000000 4.262988 1.344847 3.684012 4.851181 5.081473 2.796903 2.352708 4.257622 6.122435 6.484699 5.634843 2.411030 6.583919 5.141423 1.431249 3.927043 0.000000 3.817968 6.649197 4.384018 3.875974 5.056126 6.636151 5.839754 6.313228 2.560558 1.512204 2.536354 8.040389 5.180008 7.622670 8.660382 4.950831 7.971693 0.000000 6.652299 3.812785 5.785167 6.617096 6.315761 3.876823 4.329408 5.076922 8.016900 8.657290 8.000956 2.559377 7.640134 5.235770 1.509967 6.474767 2.555003 10.169145 0.000000 3.881797 5.891311 3.462528 2.177862 2.703222 4.892526 4.672727 4.093915 1.092234 2.151849 3.383346 6.307683 2.442824 5.164683 7.275700 5.379768 7.024631 2.759425 8.743565 0.000000 2.093844 4.884689 3.378962 3.885901 5.349317 5.858069 4.613357 6.172514 3.398414 2.177633 1.091462 7.057620 6.183678 7.677376 7.245568 2.514325 6.213421 2.761978 8.682495 4.308172 0.000000 5.938408 3.904285 4.670167 4.918632 4.127715 2.186447 3.445326 2.740088 6.323740 7.313152 7.091460 1.092828 5.208738 2.500303 2.153560 6.404677 3.406904 8.775826 2.765560 6.795255 8.015942 0.000000 5.921403 6.354921 4.722470 3.487932 2.190025 4.161297 4.994497 2.707747 3.955602 5.359789 6.161741 5.129520 1.096405 2.607220 6.484544 7.277641 6.951155 6.263859 7.647126 3.512710 7.240561 5.023446 0.000000 5.165686 6.276112 4.228675 2.851707 2.182435 4.526897 4.921768 3.293637 2.829126 4.142881 5.118252 5.748643 1.106172 3.818444 6.964593 6.611232 7.124415 4.881211 8.282986 2.226650 6.141285 5.915827 1.767093 0.000000 5.168007 6.274948 4.229965 2.852854 2.182473 4.526447 4.921896 3.292832 2.830662 4.144458 5.120588 5.747433 1.106192 3.816828 6.963882 6.614567 7.122768 4.881324 8.285512 2.228045 6.144061 5.913681 1.767091 1.784238 0.000000 6.297482 5.181778 4.912263 4.528700 3.292183 2.839229 4.213546 2.173658 5.728001 6.962849 7.151562 2.850039 3.819742 1.105969 4.171468 7.179460 5.145005 8.266299 4.938428 5.870440 8.192400 2.269868 3.337905 4.716322 4.364653 0.000000 6.296679 5.181926 4.911877 4.529519 3.293329 2.837802 4.212651 2.173695 5.729604 6.964320 7.151742 2.848029 3.821802 1.105950 4.168791 7.176949 5.144812 8.269100 4.929527 5.872661 8.192204 2.268793 3.339469 4.369256 4.716682 1.779530 0.000000 6.381201 5.940636 5.008917 4.183559 2.727010 3.490999 4.729567 2.196838 5.121328 6.487814 6.976814 3.989448 2.623053 1.096550 5.392643 7.515773 6.186284 7.627022 6.320997 4.987453 8.064673 3.569027 1.842077 3.347110 3.346132 1.770908 1.770917 0.000000 2.145727 2.440329 2.876492 4.223798 5.329374 4.407417 3.017763 5.405577 4.809202 4.418670 3.160543 5.098411 6.688444 6.814944 4.777779 1.097284 3.517194 5.638552 6.019563 5.884271 3.286062 6.170273 7.497005 6.837148 7.067210 7.224587 7.000450 7.575878 0.000000 2.145801 2.438026 2.879342 4.227256 5.334374 4.412531 3.021138 5.411209 4.811089 4.417920 3.158716 5.103102 6.693615 6.821201 4.781516 1.097241 3.516155 5.635648 6.027839 5.886689 3.282384 6.175063 7.503122 7.068853 6.844835 7.009370 7.227866 7.582643 1.769913 0.000000 2.117053 3.790914 3.431695 4.555915 5.909234 5.539903 4.109416 6.312303 4.675477 3.831260 2.427360 6.435039 7.090985 7.808959 6.237802 1.100562 4.974952 4.741590 7.529486 5.734444 2.021142 7.498510 8.038166 7.211902 7.216531 8.193667 8.190540 8.439403 1.807183 1.807539 0.000000 4.856716 2.076390 4.530453 5.801752 6.141953 3.893060 3.325472 5.353584 7.000907 7.210285 6.214064 3.414176 7.652580 6.215575 2.195260 4.188605 1.096697 8.657487 2.769630 7.954056 6.639691 4.327321 8.043858 8.169375 8.166498 6.172480 6.173827 7.270375 3.688937 3.682921 5.127383 0.000000 4.479827 7.217504 4.902912 4.227961 5.253049 7.012823 6.332105 6.558185 2.874398 2.169237 3.281154 8.425595 5.175218 7.779768 9.124488 5.656934 8.514762 1.104571 10.627087 2.799041 3.551495 9.098449 6.219000 4.652095 4.973406 8.530769 8.351090 7.686828 6.198082 6.438701 5.484993 9.241208 0.000000 4.021563 6.937892 4.883305 4.656516 5.951138 7.280514 6.317789 7.130776 3.473139 2.179396 2.649477 8.642284 6.214292 8.507003 9.117389 4.872714 8.281667 1.102203 10.611690 3.825928 2.413597 9.456767 7.306037 5.927286 5.939126 9.125943 9.121047 8.592138 5.584606 5.592004 4.423723 8.853385 1.782461 0.000000 4.458310 7.199054 4.898013 4.243867 5.281527 7.019442 6.326296 6.579460 2.900849 2.168630 3.255138 8.429230 5.222252 7.808158 9.118225 5.623720 8.497832 1.104898 10.622860 2.850528 3.510363 9.108101 6.267881 5.031605 4.697730 8.369415 8.563769 7.724761 6.415360 6.156793 5.444354 9.216530 1.778409 1.782246 0.000000 6.981565 4.098372 6.252437 7.196594 7.015011 4.572323 4.824664 5.835531 8.564048 9.101738 8.342951 3.360184 8.377371 6.076518 2.171437 6.629536 2.791903 10.602630 1.104596 9.344387 8.941505 3.651126 8.435368 9.072171 8.928443 5.670905 5.889797 7.159780 6.235969 6.030668 7.635776 2.668837 11.150339 10.975973 11.023343 0.000000 7.042655 4.212041 6.245900 7.118090 6.860139 4.452476 4.818771 5.650094 8.497063 9.091674 8.390739 3.204655 8.184162 5.811466 2.166136 6.777063 2.958675 10.594120 1.106603 9.240757 9.029002 3.400363 8.198824 8.715774 8.918873 5.662411 5.333028 6.881045 6.158692 6.444984 7.799854 2.985340 10.986158 10.999540 11.139180 1.776448 0.000000 7.325941 4.615827 6.315085 6.954205 6.427601 4.121808 4.879858 5.090145 8.375774 9.156590 8.636789 2.697505 7.620663 4.929996 2.175192 7.315002 3.469270 10.663739 1.102232 8.998001 9.397816 2.454994 7.472872 8.318341 8.272721 4.494057 4.571811 5.967426 6.921321 6.872739 8.393459 3.825890 11.086615 11.193848 11.052633 1.786833 1.782511 0.000000 0.6223128 0.2854935 0.1969247 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10510 LenP2D= 34099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.20D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -767.139738388850 -767.247738105267 -0.107999716418 -767.348250974593 -0.100512869325 -766.703296355831 0.644954618761 -767.394042821762 -0.690746465931 -767.453846789282 -0.059803967521 -767.455821213813 -0.001974424531 -767.455930344991 -0.000109131178 -767.455990452018 -0.000060107027 -767.455993969739 -0.000003517721 -767.455909952708 0.000084017031 -767.455910351637 -0.000000398929 -767.455910223038 0.000000128599 -767.455910589763 -0.000000366726 -767.455910600970 -0.000000011207 -767.455910601449 -0.000000000479 -767.455910601615 -0.000000000166 -767.455910601649 -0.000000000034 -767.455910601645 0.000000000004 -767.455910602 19 7.652415787784e+02 -4.579696579484e+03 1.639139407564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.56924295e-01 -2.09539833e-01 -4.01997693e-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 34 35 36 37 38 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012201354 -0.040516169 -0.000392654 0.021106238 -0.014096497 -0.000320774 -0.009244563 -0.000104171 0.000274721 -0.009571396 -0.005911574 -0.001090956 0.020654732 0.030120696 -0.003009952 0.012217571 0.004360266 0.000142355 0.020382350 0.003136282 -0.000064980 -0.017283269 0.032740519 0.003166885 -0.008464670 -0.002052451 0.001777686 -0.017066322 0.008283276 0.001185233 -0.018690829 0.002791331 -0.000379230 0.011446001 0.002152551 -0.002289210 -0.006437570 0.004640582 -0.009453566 0.006423065 0.003456567 0.010559947 0.020342282 0.016701776 0.001243479 0.001495665 -0.022096400 0.000154907 -0.029295785 -0.030530756 0.000144550 -0.006164067 -0.003873339 0.003325726 0.006271537 -0.003314764 0.003717538 0.001516583 0.006060900 -0.000185865 0.000185438 -0.003343917 0.000274678 -0.001055023 0.006467600 0.000821750 0.005316792 0.002789043 0.002288116 -0.008175332 -0.002964143 0.001549192 -0.001563946 0.005863597 0.005458669 0.008120824 -0.003483942 -0.001701245 0.003436389 0.004678146 -0.005859617 -0.005886606 0.002468809 -0.002757814 0.009440817 -0.002419835 0.005416430 0.009449817 -0.002449149 -0.005447606 -0.011948671 0.002793947 -0.000018642 0.005204322 -0.005803077 0.000280611 -0.005315247 0.001829924 -0.005019349 -0.003393665 -0.004317421 -0.000259904 -0.003549321 0.004491873 0.001113477 0.002483890 -0.004814596 -0.000438257 0.005537084 0.001579562 -0.005335955 0.004276239 0.004684953 0.001129626 0.040516169 0.010050749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.487631654791 -767.487653849786 -0.000022194995 -767.487653848647 0.000000001139 -767.487653852933 -0.000000004286 -767.487653854293 -0.000000001360 -767.487653854525 -0.000000000232 -767.487653854479 0.000000000046 -767.487653854500 -0.000000000022 -767.487653855 8 7.635888475615e+02 -4.515422181846e+03 1.608115901300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.239364 -14.126443 -10.114006 -10.102668 -10.083603 -10.075079 -10.074219 -10.064328 -10.060043 -10.058027 -10.056740 -10.054297 -10.053947 -10.048671 -10.038198 -10.020263 -10.009963 -10.006473 -10.000685 -1.068668 -0.997192 -0.926155 -0.899397 -0.876014 -0.845431 -0.839595 -0.798342 -0.783743 -0.776752 -0.756666 -0.745508 -0.709655 -0.702982 -0.684920 -0.671033 -0.625067 -0.620614 -0.601554 -0.575555 -0.566151 -0.565357 -0.556830 -0.553058 -0.515183 -0.513926 -0.505703 -0.505612 -0.497913 -0.493406 -0.492149 -0.480307 -0.480216 -0.474205 -0.472738 -0.469685 -0.463283 -0.459811 -0.450551 -0.442368 -0.437623 -0.429506 -0.418840 -0.399473 -0.392488 -0.349705 -0.335948 -0.329184 -0.243020 -0.214015 -0.178477 -0.153522 -0.118706 -0.068591 -0.065988 -0.037641 -0.033073 -0.028114 -0.019435 -0.014638 -0.005067 -0.000792 0.003837 0.009996 0.014338 0.020059 0.029192 0.031737 0.032389 0.036268 0.036513 0.041788 0.048651 0.058400 0.062401 0.063501 0.065327 0.067779 0.075645 0.090267 0.094622 0.097992 0.101285 0.107309 0.117780 0.120682 0.124934 0.132124 0.133671 0.143360 0.143918 0.149702 0.154048 0.159189 0.164328 0.168736 0.169811 0.180752 0.186978 0.192058 0.193104 0.211934 0.213355 0.221377 0.224216 0.227114 0.240840 0.245652 0.248473 0.252558 0.254947 0.256130 0.262132 0.263201 0.277951 0.279290 0.289952 0.296540 0.303177 0.314943 0.316568 0.324783 0.338402 0.344830 0.354152 0.358251 0.365958 0.388128 0.388498 0.397183 0.411495 0.426289 0.443515 0.457100 0.489122 0.491075 0.495562 0.507168 0.524742 0.530922 0.533050 0.573611 0.585053 0.627783 0.637987 0.641541 0.676997 0.715132 0.736741 0.755656 0.767978 0.781405 0.798700 0.809612 0.824435 0.846631 0.850900 0.863618 0.893785 0.909203 0.918782 0.927018 0.932984 0.942164 0.949530 0.956665 0.959099 0.969148 0.974728 0.989896 0.995507 1.012950 1.015796 1.023093 1.037091 1.062523 1.087522 1.127102 1.134009 1.149981 1.171907 1.189470 1.199419 1.216626 1.238072 1.274590 1.296206 1.325184 1.375549 1.411946 22.148585 22.328063 22.355670 22.436589 22.462058 22.472251 22.483832 22.494595 22.511471 22.521411 22.532146 22.538850 22.559141 22.604508 22.624858 22.651057 22.707272 31.336202 31.439748 22.046046 22.044731 15.954137 15.952974 15.953005 15.952942 15.954212 15.952021 15.955722 15.953699 15.952821 15.954557 15.954405 15.954669 15.952549 15.955412 15.954813 15.954732 15.955488 1.892930 1.830059 1.554492 1.599174 1.618671 1.620767 1.599997 1.525030 1.515100 1.509331 1.419739 1.542872 1.573596 1.601727 1.572179 1.554540 1.242390 1.428016 1.561729 1.328625 1.543439 1.121288 1.362091 1.340068 1.371915 0.942881 0.990922 1.147063 1.352126 0.977728 1.255861 1.059503 1.164298 1.043133 1.282978 1.414337 1.238406 1.141720 1.189983 1.463529 1.247347 1.523570 1.249981 1.242803 1.211875 1.299799 1.291444 1.924436 1.622152 1.545498 1.537582 1.642329 1.668852 1.700806 1.782098 1.535702 1.372251 1.231902 1.187573 1.216721 1.131913 1.902470 1.291638 1.452592 1.200077 1.073524 1.179569 1.055665 0.822294 1.229492 0.848100 1.268123 1.392723 1.352425 1.264390 1.695278 1.050698 1.128891 1.183102 1.406833 1.557247 1.485934 1.528383 1.219899 1.250276 1.400341 1.500416 1.679605 1.350596 1.584935 1.830091 1.797369 1.259190 1.605572 1.421634 1.717312 1.588685 1.724461 1.344866 1.624095 1.703466 1.624385 1.958566 1.021548 1.331389 1.947943 2.025444 1.878912 1.600452 1.954480 1.756453 1.634778 2.051184 2.292186 2.005689 1.491121 2.502468 1.434284 2.009175 1.580362 2.141858 2.070687 2.288480 1.587190 1.591051 1.927209 2.489658 1.876019 2.380688 1.594681 2.496588 2.554892 2.505803 2.715555 1.747674 3.241195 3.274700 2.743229 2.111956 2.937648 2.081138 1.890831 2.240234 2.089215 2.247824 2.292282 2.279909 2.544729 2.405565 2.517775 2.882925 3.027014 2.977066 2.987746 2.841914 2.863668 2.961190 2.693327 2.680546 2.774888 2.755912 2.777600 2.498131 2.784722 2.509279 2.708160 2.823231 2.635166 2.704723 2.676627 2.581735 2.906121 2.872135 2.598407 2.982617 3.121379 3.024195 2.652452 2.674947 2.785340 3.020895 2.851911 2.707189 2.841188 2.948378 2.961325 2.796388 2.976497 3.753290 4.046992 57.412275 57.408155 57.414059 57.398770 57.408085 57.410913 57.410049 57.401873 57.395769 57.393944 57.393003 57.398062 57.395224 57.397114 57.389210 57.395154 57.389379 80.069343 80.069422 7.635888475615D+02 PT9913.600S Fri Sep 8 22:03:05 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.063979 -0.028876 0.181099 0.313807 0.107842 0.419751 -0.254314 0.106846 -0.422496 0.447017 -0.409730 -0.447481 -0.844900 -0.848996 0.473418 -0.566093 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2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15929 0.83091 0.84030 0.71551 1.00530 1.00115 1.04332 0.05013 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0.168683 0.289793 0.087590 0.400557 -0.245602 0.109002 -0.388206 0.448868 -0.382688 -0.451709 -0.827722 -0.822033 0.447459 -0.542961 -0.493232 -0.791990 -0.789361 0.293830 0.275247 0.282823 0.249495 0.248722 0.248826 0.254409 0.254259 0.244180 0.285634 0.286402 0.212448 0.272839 0.259215 0.239697 0.260701 0.247760 0.257766 0.240667 1.00000 -1.00630760e+00 -2.87192355e-01 -1.46453225e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5578 -0.7300 -0.0372 2.6602 -47.4480 -77.4742 -112.8353 4.3548 -0.6940 0.1063 31.8045 1.7783 -33.5828 4.3548 -0.6940 0.1063 -14.9590 -12.9221 -0.9539 -15.0973 -31.2803 -1.1753 -0.7117 -4.1202 0.2990 0.3165 -3611.3514 -1970.5019 -148.5376 -39.4141 -1.3906 47.2949 -2.6261 10.0359 -1.2081 -1001.9372 -843.0365 -412.0346 0.8323 7.3078 -15.1007 0 -767.4876539 5.601E-9 8.118E-6 23.6458839,1.3221324,-24.9680164,3.2376741,-0.5159813,0.0790205 C01 [X(C17H19N2)] -1.0009062 -0.3192072 -0.0168071 @ 0.000009317 0.000002542 -0.000002384 0.000013163 -0.000017087 0.000000251 0.000004911 -0.000023113 0.000000078 -0.000004164 0.000024040 0.000000239 -0.000004610 -0.000004585 0.000000601 -0.000018858 -0.000000333 -0.000003678 -0.000011328 0.000019600 -0.000000358 0.000014530 -0.000004865 0.000001591 0.000006655 0.000007952 0.000006251 0.000003575 -0.000012970 0.000001261 -0.000014912 0.000010716 -0.000006961 0.000015218 -0.000016064 0.000000863 0.000005589 0.000000017 0.000006708 0.000006461 -0.000003017 -0.000005723 0.000012536 0.000030878 -0.000002196 0.000007829 0.000009834 0.000000820 -0.000019189 -0.000017820 -0.000006064 -0.000008018 0.000005726 -0.000000761 -0.000010900 -0.000008995 0.000013906 0.000000421 0.000005003 0.000002009 -0.000001656 0.000003300 -0.000001294 -0.000000189 -0.000002778 0.000002935 0.000002554 0.000002645 -0.000000696 0.000001726 0.000000726 -0.000002308 0.000002235 0.000000836 0.000000536 0.000002673 -0.000002119 0.000003311 0.000001837 -0.000000457 0.000004225 0.000001430 -0.000001132 0.000001329 -0.000007207 -0.000000934 -0.000002595 -0.000007124 -0.000000808 0.000000558 -0.000004580 -0.000002172 0.000000074 -0.000003137 -0.000005092 0.000004699 0.000001645 0.000003072 -0.000002181 -0.000000745 0.000006880 0.000005519 0.000001064 0.000009644 -0.000001828 0.000000804 -0.000004689 -0.000004801 0.000000748 -0.000008495 -0.000005677 -0.000000304 -0.000005886 -0.000008259 232.19529999999992 AuxInfo=1/0/N:19,18,14,13,16,12,9,17,11,15,10,8,5,6,4,7,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38NN2C3C3C3C3C3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s5s6;s4;s9;s1s10;s6;s5;s8;s12;s1;s2s15;s10;s15;s9;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000168131 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H19N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.19529999999992 1 1 AuxInfo=1/0/N:19,18,14,13,16,12,9,17,11,15,10,8,5,6,4,7,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38NN2C3C3C3C3C3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s5s6;s4;s9;s1s10;s6;s5;s8;s12;s1;s2s15;s10;s15;s9;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17510.inp" -scrdir="/scratch/" chk=000168131-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 000168131 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000033 0.000012 0.153931 0.028057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.893893e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.2297620750 228 532 228 67 67 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:19,18,14,13,16,12,9,17,11,15,10,8,5,6,4,7,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38NN2C3C3C3C3C3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s5s6;s4;s9;s1s10;s6;s5;s8;s12;s1;s2s15;s10;s15;s9;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.918259 0.000000 1.405361 2.454357 0.000000 2.443174 3.760356 1.447803 0.000000 3.798267 4.290836 2.539452 1.463464 0.000000 3.805019 2.463648 2.491335 2.840786 2.466259 0.000000 2.520164 1.379481 1.455900 2.498490 2.911411 1.442663 0.000000 4.317652 3.804502 2.914742 2.475770 1.396843 1.460784 2.540845 0.000000 2.789584 4.925610 2.471865 1.423606 2.496918 4.264392 3.794955 3.768209 0.000000 2.443896 5.175190 2.872427 2.477278 3.801961 5.153714 4.327912 4.952049 1.405567 0.000000 1.372485 4.290325 2.421294 2.795644 4.258806 4.910924 3.772583 5.117041 2.392306 1.405640 0.000000 4.965876 2.811512 3.778235 4.270809 3.779219 1.430449 2.446704 2.517882 5.694370 6.545745 6.182666 0.000000 4.985344 5.808214 3.895348 2.545406 1.519560 3.890169 4.428817 2.563563 2.864731 4.266948 5.114551 5.080831 0.000000 5.833487 5.005175 4.429349 3.898397 2.566597 2.542844 3.892253 1.517065 5.063363 6.342318 6.612771 2.897708 3.060029 0.000000 5.187932 2.450184 4.276766 5.130148 4.942174 2.475959 2.820871 3.811044 6.519906 7.148352 6.521696 1.403497 6.341677 4.299813 0.000000 1.504118 2.702968 2.565730 3.861256 5.102715 4.482893 3.042925 5.350343 4.288377 3.763714 2.427214 5.337368 6.400253 6.822903 5.152992 0.000000 4.262989 1.344847 3.684012 4.851181 5.081474 2.796903 2.352708 4.257621 6.122435 6.484699 5.634842 2.411030 6.583919 5.141423 1.431250 3.927043 0.000000 3.817967 6.649197 4.384018 3.875974 5.056127 6.636151 5.839753 6.313228 2.560558 1.512204 2.536354 8.040389 5.180009 7.622670 8.660382 4.950831 7.971693 0.000000 6.652300 3.812785 5.785168 6.617096 6.315762 3.876823 4.329408 5.076921 8.016901 8.657290 8.000956 2.559377 7.640135 5.235771 1.509967 6.474767 2.555003 10.169145 0.000000 3.881796 5.891311 3.462527 2.177861 2.703222 4.892525 4.672726 4.093915 1.092234 2.151848 3.383346 6.307683 2.442824 5.164683 7.275699 5.379768 7.024630 2.759425 8.743565 0.000000 2.093844 4.884689 3.378962 3.885902 5.349318 5.858070 4.613357 6.172514 3.398414 2.177633 1.091462 7.057620 6.183678 7.677376 7.245569 2.514326 6.213421 2.761977 8.682496 4.308172 0.000000 5.938408 3.904285 4.670167 4.918633 4.127715 2.186447 3.445327 2.740088 6.323741 7.313152 7.091460 1.092828 5.208738 2.500304 2.153559 6.404677 3.406904 8.775826 2.765560 6.795255 8.015942 0.000000 5.921403 6.354921 4.722469 3.487932 2.190024 4.161297 4.994497 2.707747 3.955603 5.359788 6.161741 5.129520 1.096405 2.607220 6.484544 7.277641 6.951154 6.263859 7.647126 3.512709 7.240561 5.023446 0.000000 5.165686 6.276112 4.228674 2.851706 2.182435 4.526897 4.921768 3.293637 2.829126 4.142881 5.118252 5.748643 1.106173 3.818443 6.964593 6.611232 7.124415 4.881211 8.282987 2.226650 6.141285 5.915827 1.767093 0.000000 5.168007 6.274948 4.229965 2.852854 2.182473 4.526447 4.921896 3.292832 2.830662 4.144457 5.120588 5.747433 1.106192 3.816828 6.963881 6.614567 7.122768 4.881324 8.285512 2.228045 6.144061 5.913681 1.767090 1.784239 0.000000 6.297482 5.181778 4.912263 4.528700 3.292183 2.839228 4.213546 2.173658 5.728002 6.962849 7.151562 2.850039 3.819742 1.105970 4.171467 7.179461 5.145005 8.266299 4.938429 5.870440 8.192400 2.269869 3.337905 4.716323 4.364653 0.000000 6.296679 5.181927 4.911878 4.529519 3.293329 2.837802 4.212651 2.173696 5.729605 6.964320 7.151742 2.848029 3.821802 1.105951 4.168791 7.176950 5.144812 8.269100 4.929528 5.872661 8.192205 2.268794 3.339469 4.369256 4.716682 1.779530 0.000000 6.381202 5.940637 5.008917 4.183558 2.727010 3.490999 4.729568 2.196839 5.121328 6.487814 6.976814 3.989448 2.623053 1.096550 5.392643 7.515773 6.186285 7.627022 6.320998 4.987453 8.064673 3.569028 1.842077 3.347110 3.346132 1.770908 1.770917 0.000000 2.145727 2.440329 2.876493 4.223798 5.329374 4.407418 3.017763 5.405577 4.809202 4.418670 3.160543 5.098411 6.688444 6.814944 4.777779 1.097284 3.517194 5.638551 6.019563 5.884271 3.286062 6.170273 7.497004 6.837148 7.067210 7.224588 7.000451 7.575879 0.000000 2.145801 2.438026 2.879343 4.227257 5.334374 4.412531 3.021137 5.411209 4.811088 4.417919 3.158716 5.103102 6.693615 6.821200 4.781516 1.097241 3.516155 5.635648 6.027839 5.886689 3.282384 6.175063 7.503122 7.068853 6.844835 7.009370 7.227867 7.582644 1.769913 0.000000 2.117053 3.790914 3.431695 4.555915 5.909235 5.539904 4.109416 6.312303 4.675477 3.831260 2.427360 6.435039 7.090986 7.808959 6.237802 1.100562 4.974952 4.741590 7.529487 5.734444 2.021142 7.498510 8.038166 7.211902 7.216531 8.193668 8.190541 8.439403 1.807183 1.807539 0.000000 4.856716 2.076389 4.530453 5.801752 6.141953 3.893060 3.325472 5.353583 7.000907 7.210285 6.214063 3.414176 7.652580 6.215575 2.195260 4.188605 1.096696 8.657487 2.769630 7.954056 6.639692 4.327321 8.043858 8.169375 8.166497 6.172480 6.173827 7.270375 3.688937 3.682921 5.127383 0.000000 4.479826 7.217504 4.902911 4.227960 5.253049 7.012823 6.332104 6.558185 2.874397 2.169237 3.281154 8.425595 5.175218 7.779767 9.124488 5.656934 8.514761 1.104571 10.627087 2.799040 3.551494 9.098449 6.219000 4.652094 4.973406 8.530769 8.351090 7.686828 6.198081 6.438701 5.484993 9.241207 0.000000 4.021563 6.937892 4.883304 4.656515 5.951138 7.280514 6.317788 7.130776 3.473139 2.179396 2.649477 8.642284 6.214292 8.507003 9.117389 4.872714 8.281666 1.102202 10.611690 3.825928 2.413597 9.456767 7.306036 5.927286 5.939126 9.125942 9.121047 8.592137 5.584606 5.592003 4.423723 8.853385 1.782460 0.000000 4.458309 7.199054 4.898012 4.243867 5.281527 7.019441 6.326295 6.579460 2.900848 2.168629 3.255138 8.429230 5.222253 7.808158 9.118225 5.623720 8.497831 1.104899 10.622860 2.850528 3.510362 9.108101 6.267881 5.031605 4.697730 8.369415 8.563769 7.724761 6.415359 6.156792 5.444354 9.216529 1.778409 1.782246 0.000000 6.981566 4.098372 6.252438 7.196594 7.015011 4.572323 4.824664 5.835531 8.564048 9.101738 8.342951 3.360184 8.377371 6.076519 2.171436 6.629536 2.791903 10.602630 1.104597 9.344387 8.941506 3.651126 8.435367 9.072171 8.928443 5.670905 5.889798 7.159780 6.235969 6.030668 7.635777 2.668837 11.150338 10.975972 11.023343 0.000000 7.042656 4.212041 6.245900 7.118090 6.860139 4.452476 4.818771 5.650094 8.497064 9.091674 8.390739 3.204655 8.184162 5.811466 2.166136 6.777063 2.958675 10.594120 1.106603 9.240757 9.029002 3.400363 8.198824 8.715775 8.918873 5.662411 5.333029 6.881045 6.158692 6.444984 7.799854 2.985340 10.986158 10.999540 11.139180 1.776448 0.000000 7.325941 4.615827 6.315086 6.954206 6.427601 4.121808 4.879859 5.090145 8.375774 9.156589 8.636789 2.697505 7.620663 4.929996 2.175191 7.315003 3.469270 10.663739 1.102232 8.998001 9.397817 2.454994 7.472873 8.318342 8.272721 4.494057 4.571811 5.967426 6.921321 6.872739 8.393459 3.825890 11.086615 11.193848 11.052633 1.786833 1.782511 0.000000 C17H19N2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:19,18,14,13,16,12,9,17,11,15,10,8,5,6,4,7,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38NN2C3C3C3C3C3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s5s6;s4;s9;s1s10;s6;s5;s8;s12;s1;s2s15;s10;s15;s9;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6223128 0.2854935 0.1969247 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= 11628 NPrTT= 59109 LenC2= 10510 LenP2D= 34099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.20D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -767.187488180355 -767.285220025578 -0.097731845222 -767.368139345796 -0.082919320218 -766.831039150946 0.537100194850 -767.442130626438 -0.611091475492 -767.485588078795 -0.043457452357 -767.487427829062 -0.001839750267 -767.487492615974 -0.000064786912 -767.487525410894 -0.000032794920 -767.487527918438 -0.000002507544 -767.487667472537 -0.000139554099 -767.487667846736 -0.000000374198 -767.487667708004 0.000000138732 -767.487667973888 -0.000000265884 -767.487667986247 -0.000000012359 -767.487667986722 -0.000000000476 -767.487667986821 -0.000000000099 -767.487667986835 -0.000000000013 -767.487667986839 -0.000000000004 -767.487667987 19 7.635887949554e+02 -4.515422083115e+03 1.608115858098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790238. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 1.14D+03 1.93D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 2.19D+02 2.40D+00. 114 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 7.84D-01 7.69D-02. 114 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.94D-04 1.35D-03. 71 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.98D-08 1.24D-05. 8 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.86D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 2.27D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 537 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.412 4.596 220.542 -0.597 -0.007 95.226 696.482 9.150 451.499 -1.138 0.022 156.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3212.700S Fri Sep 8 22:16:45 2017 -14.23937 -14.12644 -10.11401 -10.10267 -10.08360 -10.07508 -10.07422 -10.06433 -10.06004 -10.05803 -10.05674 -10.05430 -10.05395 -10.04867 -10.03820 -10.02026 -10.00996 -10.00647 -10.00068 -1.06867 -0.99719 -0.92616 -0.89940 -0.87601 -0.84543 -0.83959 -0.79834 -0.78374 -0.77675 -0.75667 -0.74551 -0.70966 -0.70298 -0.68492 -0.67103 -0.62507 -0.62062 -0.60155 -0.57556 -0.56615 -0.56536 -0.55683 -0.55306 -0.51518 -0.51393 -0.50570 -0.50561 -0.49791 -0.49341 -0.49215 -0.48031 -0.48022 -0.47420 -0.47274 -0.46968 -0.46328 -0.45981 -0.45055 -0.44237 -0.43762 -0.42951 -0.41884 -0.39947 -0.39249 -0.34970 -0.33595 -0.32918 -0.24302 -0.21402 -0.17848 -0.15352 -0.11871 -0.06859 -0.06599 -0.03764 -0.03307 -0.02811 -0.01943 -0.01464 -0.00507 -0.00079 0.00384 0.01000 0.01434 0.02006 0.02919 0.03174 0.03239 0.03627 0.03651 0.04179 0.04866 0.05840 0.06240 0.06350 0.06533 0.06778 0.07565 0.09027 0.09462 0.09799 0.10129 0.10731 0.11778 0.12068 0.12493 0.13212 0.13367 0.14336 0.14392 0.14970 0.15405 0.15919 0.16433 0.16873 0.16981 0.18075 0.18698 0.19206 0.19311 0.21193 0.21336 0.22138 0.22422 0.22711 0.24084 0.24565 0.24848 0.25256 0.25495 0.25613 0.26213 0.26320 0.27795 0.27929 0.28995 0.29654 0.30318 0.31495 0.31657 0.32478 0.33840 0.34483 0.35416 0.35825 0.36596 0.38813 0.38850 0.39718 0.41149 0.42629 0.44351 0.45710 0.48912 0.49107 0.49556 0.50717 0.52474 0.53093 0.53304 0.57361 0.58505 0.62778 0.63798 0.64154 0.67699 0.71513 0.73674 0.75566 0.76798 0.78140 0.79870 0.80961 0.82443 0.84663 0.85090 0.86362 0.89378 0.90920 0.91878 0.92701 0.93298 0.94216 0.94953 0.95666 0.95910 0.96915 0.97472 0.98989 0.99551 1.01295 1.01579 1.02309 1.03709 1.06252 1.08752 1.12711 1.13401 1.14999 1.17191 1.18947 1.19942 1.21663 1.23807 1.27459 1.29621 1.32519 1.37555 1.41194 22.14858 22.32806 22.35567 22.43659 22.46206 22.47225 22.48383 22.49459 22.51147 22.52141 22.53215 22.53885 22.55914 22.60451 22.62486 22.65106 22.70727 31.33620 31.43975 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.112142 -0.019276 0.168757 0.289716 0.087588 0.400564 -0.245565 0.108977 -0.388203 0.448884 -0.382701 -0.451715 -0.827713 -0.822046 0.447424 -0.542957 -0.493197 -0.791986 -0.789342 0.293834 0.275260 0.282823 0.249495 0.248721 0.248825 0.254415 0.254265 0.244182 0.285634 0.286403 0.212451 0.272836 0.259211 0.239696 0.260698 0.247758 0.257763 0.240664 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C C C C C C C C C -0.112142 -0.019276 0.168757 0.289716 0.087588 0.400564 -0.245565 0.108977 -0.094369 0.448884 -0.107441 -0.168891 -0.080672 -0.069184 0.447424 0.241531 -0.220361 -0.032382 -0.043156 1.00000 1.00471953e+00 -3.06581921e-01 2.23238764e-02 3.36411950e+02 4.59621535e+00 2.20541963e+02 -5.96637222e-01 -6.57982612e-03 9.52263508e+01 -8.7499 -4.9719 -0.0009 -0.0009 -0.0007 7.9668 22.4229 28.5239 44.5173 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2630 28.2362 44.4731 49.0653 76.2190 128.1988 150.6724 172.4595 172.9517 186.2297 210.9574 222.9832 239.6897 264.1731 294.9737 337.5997 345.9135 352.4652 391.4288 403.5616 413.1152 439.0842 453.1464 480.1829 496.0365 526.4327 553.3884 559.3337 579.3005 610.2882 642.3438 670.2672 673.9228 706.1557 734.7460 828.2358 833.8908 880.6466 898.8111 934.8943 947.8749 953.9487 956.4535 983.3508 1002.8331 1016.5555 1018.7304 1026.4176 1051.1935 1053.5347 1055.0620 1063.4204 1086.5565 1098.8201 1118.9945 1135.3998 1178.1147 1217.2078 1241.2619 1274.1885 1285.2534 1332.1566 1343.7768 1348.2832 1372.2129 1393.7241 1396.3213 1405.2682 1408.6903 1410.1288 1422.6559 1434.0751 1436.5600 1442.1597 1445.8225 1462.7840 1465.8388 1466.3164 1470.0053 1476.0890 1478.7324 1483.3937 1489.1281 1495.1552 1519.1781 1558.9264 1600.8970 1603.9794 1614.5683 2986.7842 2987.5843 2992.2507 2995.3311 3038.3550 3056.3613 3060.7003 3068.7827 3078.6379 3102.4228 3104.2093 3127.3633 3136.6830 3150.0444 3150.1976 3162.2838 3169.1268 3181.9556 3189.5947 2.9265 1.0426 1.1216 2.7972 2.8743 3.1718 1.5621 2.6014 1.8902 1.6190 1.5217 1.1507 2.7729 3.4084 4.4615 2.9713 3.5923 3.5929 4.7117 4.1551 2.9787 4.2276 4.0887 4.8598 3.5708 4.7638 4.8967 2.5758 3.7046 3.8411 4.5669 3.9244 4.7590 5.3585 4.0158 4.3550 5.0784 1.4655 1.4161 3.4695 1.3815 1.3845 3.1210 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