Gaussian 09 GINC-KIMIK2131 CBGUSER 000078623 EM64L-G09RevD.01 13-Jun-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 202.1445999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,6,7,8,4,5,3,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(12,13)(15,16)/rA:45OONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s1s2s3;s4;s4;s4;s5;s5;s5;s3;s3;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8059.inp" -scrdir="/scratch/" chk=000078623.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078623 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 16 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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 R41 R42 R43 R44 1 1 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 8 7 8 8 15 16 6 9 10 11 7 12 13 14 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 1.4218 1.4405 1.4222 1.4408 1.4805 1.4628 1.4627 1.5418 1.538 1.5368 1.5381 1.5417 1.5379 1.5369 1.5381 1.0965 1.0965 1.0974 1.0956 1.0978 1.0957 1.0957 1.0958 1.0959 1.096 1.0956 1.0955 1.096 1.0958 1.0957 1.0958 1.0958 1.0959 1.0961 1.0956 1.0959 1.096 1.0956 1.0947 1.096 1.0961 1.0959 1.0953 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 6 7 8 8 15 6 6 6 9 9 10 7 7 7 12 12 13 1 1 1 4 4 17 2 2 2 5 5 19 1 1 1 2 2 3 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 3 3 3 40 40 41 3 3 3 43 43 44 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 8 15 16 16 9 10 11 10 11 11 12 13 14 13 14 14 4 17 18 17 18 18 5 19 20 19 20 20 2 3 21 3 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 112.5848 112.9122 112.1101 111.3575 110.5681 110.2676 108.9756 110.2684 109.2158 108.8819 109.2104 110.2706 108.971 110.2782 109.2086 108.8822 109.2089 111.0462 110.2472 110.19 108.8081 108.9961 107.466 111.0459 108.8289 110.5183 109.9154 108.8261 107.6435 109.7765 111.9344 106.5331 111.9568 107.5088 108.8823 111.0644 111.2967 111.0908 107.7786 107.7131 107.7307 111.163 111.0231 111.7521 107.5775 107.7808 107.3457 111.6227 111.1026 111.0377 107.4388 107.751 107.7021 111.0766 111.3063 111.0731 107.7368 107.7029 107.7783 111.1655 111.0266 111.7518 107.5757 107.7868 107.3354 111.0299 111.1192 111.6044 107.7226 107.7274 107.4524 111.5112 110.5182 111.8725 106.2174 108.2593 108.2386 110.5786 111.1981 111.9837 106.1205 108.2397 108.4962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 8 8 8 6 6 6 8 8 8 7 7 7 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 9 9 9 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 8 8 8 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 17 18 2 3 21 5 19 20 1 3 21 1 2 21 1 2 21 40 41 42 40 41 42 43 44 45 43 44 45 1 17 18 1 17 18 1 17 18 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 19 20 2 19 20 2 19 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 178.3803 -60.9472 57.5095 -62.9615 62.0081 -179.0801 178.3758 -60.5049 57.4994 -56.8016 178.2416 58.6994 57.8789 -178.367 -59.6346 -177.647 -53.8929 64.8395 -59.8061 -177.7127 61.6013 175.2829 57.3764 -63.3096 178.9017 61.2742 -60.294 -55.7609 -173.3884 65.0435 -179.9686 58.5127 -58.3967 60.1647 -61.3541 -178.2634 -59.6959 178.7853 61.876 60.3782 -179.5341 -59.4892 -179.9003 -59.8125 60.2324 -60.7253 59.3625 179.4074 58.3829 178.0997 -62.0835 -62.1327 57.5841 177.4009 178.8962 -61.387 58.4298 61.3891 -178.7088 -58.8652 -177.508 -57.6059 62.2377 -58.3295 61.5725 -178.5839 -179.9652 59.5563 -58.0967 60.1779 -60.3006 -177.9535 -59.6841 179.8374 62.1845 -59.3815 -179.431 60.4693 60.3317 -59.7178 -179.8175 179.501 59.4515 -60.6482 58.3561 178.0746 -62.1194 -62.156 57.5625 177.3685 178.8777 -61.4038 58.4022 -58.8393 -178.7146 61.3672 62.2735 -57.6017 -177.5199 -178.5574 61.5673 -58.3509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 270 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 11043 LenP2D= 34989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.09D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00253 0.00260 0.00271 0.00278 0.00284 0.00292 0.00319 0.00479 0.00626 0.00857 0.00970 0.01273 0.01360 0.01710 0.01905 0.04524 0.04581 0.04659 0.04728 0.04862 0.05040 0.05054 0.05268 0.05382 0.05399 0.05488 0.05489 0.05506 0.05514 0.05518 0.05524 0.05527 0.05530 0.05540 0.05550 0.05678 0.05983 0.07122 0.07175 0.07194 0.07551 0.07609 0.08597 0.09786 0.10995 0.11386 0.13565 0.13981 0.14176 0.14547 0.14567 0.14768 0.15491 0.15807 0.15929 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16035 0.16041 0.16059 0.16080 0.16105 0.16207 0.16252 0.18110 0.19457 0.21838 0.22107 0.23074 0.24270 0.25697 0.25959 0.28388 0.28495 0.28679 0.28699 0.28754 0.28822 0.28919 0.29727 0.33031 0.33616 0.34012 0.34035 0.34055 0.34074 0.34125 0.34129 0.34132 0.34133 0.34135 0.34139 0.34141 0.34144 0.34151 0.34154 0.34156 0.34157 0.34160 0.34165 0.34168 0.34178 0.34182 0.34200 0.34223 0.34240 0.34283 0.34326 0.34710 0.35188 0.36730 0.37116 0.38489 0.39657 0.42288 0.42704 RFO step: Lambda=-9.56185173D-08. 1 2 3 0.00179688 0.00000155 0.00000000 0.00000086 0.00000019 0.00000019 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 R41 R42 R43 R44 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.80296 2.75450 2.78882 2.74048 2.76164 2.79220 2.79124 2.92235 2.93310 2.93110 2.93011 2.92149 2.93297 2.92985 2.92981 2.09343 2.09275 2.10256 2.09581 2.12025 2.09154 2.09006 2.09159 2.09226 2.09050 2.08598 2.08613 2.09061 2.09289 2.09172 2.08943 2.09167 2.09165 2.09030 2.08600 2.09253 2.08984 2.08607 2.08182 2.08682 2.11365 2.08806 2.07586 2.11349 2.00119 1.97375 1.96392 2.02209 1.97102 1.87422 1.91733 1.92430 1.91541 1.91518 1.91697 1.87416 1.92111 1.91656 1.91669 1.91699 1.91788 1.89336 1.90735 1.90226 1.93214 1.93777 1.89062 1.90368 1.90548 1.90810 1.92220 1.92598 1.89824 1.96095 1.94365 1.77882 1.86903 1.91655 1.99649 1.94327 1.92579 1.94258 1.88154 1.88623 1.88210 1.93571 1.93113 1.92971 1.88360 1.88755 1.89465 1.92894 1.93020 1.93615 1.89415 1.88970 1.88327 1.94430 1.92466 1.94388 1.88106 1.88680 1.88071 1.93865 1.92874 1.93145 1.88402 1.88720 1.89220 1.93750 1.92905 1.92924 1.88435 1.88783 1.89443 1.91582 1.90641 1.97040 1.89846 1.88651 1.88482 1.89803 1.91306 1.97178 1.90178 1.88239 1.89558 2.95684 -1.21821 0.84490 -1.06896 1.02775 -3.11924 2.98898 -1.19304 0.88162 -1.22450 2.91926 0.74204 1.03638 -3.09665 -0.96880 -2.94219 -0.79203 1.33582 -0.82705 -2.90713 1.27886 3.12647 1.04639 -1.05081 2.96937 0.89193 -1.22454 -1.01250 -3.08995 1.07677 3.13688 1.04415 -1.05643 1.05464 -1.03809 -3.13867 -1.06040 3.13006 1.02947 1.06521 -3.12941 -1.04059 -3.13451 -1.04594 1.04288 -1.02652 1.06205 -3.13231 1.05741 -3.13603 -1.03636 -0.99943 1.09032 -3.09320 -3.10634 -1.01659 1.08308 1.05575 -3.12950 -1.04049 3.11664 -1.06862 1.02039 -1.05950 1.03843 3.12744 3.13674 1.04588 -1.05007 1.05086 -1.04000 -3.13595 -1.06277 3.12956 1.03361 -1.05938 3.13593 1.04875 1.02933 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0.00004 -0.00009 -0.00010 -0.00013 -0.00001 -0.00001 0.00003 -0.00008 -0.00002 0.00004 -0.00003 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00003 -0.00003 -0.00018 -0.00012 0.00002 -0.00028 -0.00002 0.00007 0.00002 0.00000 -0.00002 -0.00004 -0.00003 0.00011 -0.00013 0.00014 -0.00001 -0.00007 -0.00002 -0.00010 0.00002 -0.00012 0.00008 0.00003 0.00009 -0.00010 -0.00014 0.00011 -0.00007 0.00016 0.00004 0.00004 0.00012 0.00026 -0.00018 -0.00013 -0.00010 0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00002 0.00002 0.00005 0.00009 -0.00003 -0.00003 -0.00010 0.00006 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00004 -0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00009 0.00002 -0.00003 -0.00004 -0.00006 -0.00001 -0.00004 0.00013 -0.00001 -0.00004 -0.00004 0.00008 0.00001 0.00004 -0.00015 0.00000 0.00001 0.00009 0.00005 0.00003 -0.00019 0.00004 -0.00003 0.00097 0.00101 0.00106 0.00018 0.00007 0.00016 0.00072 0.00049 0.00052 0.00139 0.00133 0.00166 0.00062 0.00063 0.00027 0.00033 0.00034 -0.00002 -0.00039 -0.00025 -0.00030 0.00003 0.00016 0.00011 0.00056 0.00070 0.00069 0.00029 0.00043 0.00041 0.00105 0.00104 0.00085 0.00101 0.00101 0.00082 0.00104 0.00103 0.00084 -0.00001 -0.00002 -0.00001 0.00005 0.00004 0.00005 -0.00002 -0.00003 -0.00002 -0.00016 -0.00015 -0.00019 -0.00025 -0.00025 -0.00028 -0.00017 -0.00016 -0.00020 0.00032 0.00030 0.00031 0.00038 0.00036 0.00038 0.00032 0.00030 0.00031 -0.00197 -0.00169 -0.00180 -0.00194 -0.00166 -0.00177 -0.00191 -0.00163 -0.00175 0.00104 0.00105 0.00103 0.00094 0.00095 0.00093 0.00086 0.00087 0.00084 -0.00008 -0.00005 -0.00005 -0.00012 -0.00009 -0.00009 -0.00001 0.00002 0.00002 0.00016 0.00020 0.00019 0.00033 0.00037 0.00036 0.00025 0.00029 0.00028 2.80320 2.75441 2.78897 2.74060 2.76168 2.79211 2.79114 2.92222 2.93308 2.93109 2.93014 2.92141 2.93295 2.92989 2.92978 2.09338 2.09270 2.10251 2.09577 2.12022 2.09153 2.09003 2.09158 2.09225 2.09050 2.08598 2.08613 2.09059 2.09288 2.09172 2.08940 2.09165 2.09166 2.09029 2.08602 2.09252 2.08984 2.08605 2.08181 2.08683 2.11361 2.08806 2.07589 2.11346 2.00101 1.97364 1.96394 2.02180 1.97100 1.87429 1.91735 1.92430 1.91539 1.91514 1.91694 1.87427 1.92098 1.91669 1.91668 1.91692 1.91786 1.89327 1.90737 1.90214 1.93222 1.93780 1.89071 1.90358 1.90534 1.90820 1.92214 1.92614 1.89828 1.96100 1.94378 1.77908 1.86884 1.91643 1.99638 1.94330 1.92573 1.94261 1.88155 1.88620 1.88213 1.93573 1.93117 1.92980 1.88357 1.88752 1.89455 1.92899 1.93020 1.93617 1.89411 1.88967 1.88327 1.94435 1.92463 1.94387 1.88104 1.88677 1.88075 1.93867 1.92882 1.93147 1.88399 1.88716 1.89214 1.93750 1.92901 1.92936 1.88434 1.88779 1.89439 1.91590 1.90642 1.97044 1.89830 1.88651 1.88483 1.89812 1.91311 1.97181 1.90159 1.88243 1.89555 2.95781 -1.21720 0.84597 -1.06877 1.02782 -3.11908 2.98970 -1.19256 0.88214 -1.22311 2.92059 0.74370 1.03700 -3.09602 -0.96853 -2.94186 -0.79169 1.33579 -0.82744 -2.90738 1.27855 3.12649 1.04655 -1.05070 2.96994 0.89263 -1.22385 -1.01222 -3.08952 1.07718 3.13793 1.04519 -1.05558 1.05565 -1.03708 -3.13786 -1.05937 3.13109 1.03031 1.06520 -3.12943 -1.04059 -3.13446 -1.04590 1.04293 -1.02654 1.06201 -3.13233 1.05725 -3.13619 -1.03655 -0.99968 1.09007 -3.09348 -3.10651 -1.01676 1.08288 1.05607 -3.12920 -1.04018 3.11702 -1.06825 1.02077 -1.05919 1.03873 3.12775 3.13478 1.04420 -1.05187 1.04892 -1.04166 -3.13772 -1.06468 3.12792 1.03186 -1.05833 3.13698 1.04978 1.03027 -1.05760 3.13838 3.14127 1.05340 -1.03380 1.05659 -3.13595 -1.03978 -1.00326 1.08739 -3.09963 -3.11369 -1.02304 1.07312 -1.03467 -3.12511 1.06034 1.02275 -1.06769 3.11776 3.13304 1.04259 -1.05514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.007122 0.001797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.093948e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 8 7 8 8 15 16 6 9 10 11 7 12 13 14 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 1.4833 1.4576 1.4758 1.4502 1.4614 1.4776 1.4771 1.5464 1.5521 1.5511 1.5505 1.546 1.5521 1.5504 1.5504 1.1078 1.1074 1.1126 1.1091 1.122 1.1068 1.106 1.1068 1.1072 1.1062 1.1039 1.1039 1.1063 1.1075 1.1069 1.1057 1.1069 1.1069 1.1061 1.1039 1.1073 1.1059 1.1039 1.1017 1.1043 1.1185 1.105 1.0985 1.1184 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 6 7 8 8 15 6 6 6 9 9 10 7 7 7 12 12 13 1 1 1 4 4 17 2 2 2 5 5 19 1 1 1 2 2 3 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 3 3 3 40 40 41 3 3 3 43 43 44 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 8 15 16 16 9 10 11 10 11 11 12 13 14 13 14 14 4 17 18 17 18 18 5 19 20 19 20 20 2 3 21 3 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 114.66 113.0878 112.5242 115.8571 112.9309 107.3848 109.855 110.2544 109.7449 109.7318 109.8343 107.3814 110.0717 109.8108 109.8184 109.8355 109.8866 108.4818 109.2832 108.9916 110.7034 111.0259 108.3246 109.0726 109.1762 109.3258 110.1342 110.3505 108.761 112.3543 111.363 101.9188 107.0873 109.8104 114.3904 111.3414 110.3395 111.3017 107.8044 108.073 107.8366 110.9081 110.6454 110.5644 107.9224 108.1488 108.5555 110.5199 110.5923 110.9335 108.5269 108.2721 107.9033 111.4005 110.2747 111.3764 107.7767 108.1057 107.7569 111.0764 110.5086 110.6637 107.9464 108.1287 108.4149 111.0108 110.5262 110.5371 107.9652 108.1646 108.5431 109.7684 109.229 112.8956 108.7735 108.089 107.9922 108.749 109.6104 112.9747 108.9638 107.8533 108.6087 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 8 8 8 6 6 6 8 8 8 7 7 7 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 9 9 9 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 8 8 8 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 17 18 2 3 21 5 19 20 1 3 21 1 2 21 1 2 21 40 41 42 40 41 42 43 44 45 43 44 45 1 17 18 1 17 18 1 17 18 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 19 20 2 19 20 2 19 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 169.4144 -69.7984 48.4094 -61.2467 58.8857 -178.7194 171.2559 -68.3563 50.513 -70.1584 167.2614 42.516 59.38 -177.4248 -55.5082 -168.5752 -45.38 76.5366 -47.3867 -166.5663 73.273 179.1333 59.9538 -60.2069 170.1326 51.1037 -70.1607 -58.0122 -177.0411 61.6945 179.73 59.8255 -60.5292 60.4265 -59.478 -179.8326 -60.7565 179.339 58.9843 61.0318 -179.3021 -59.6213 -179.5942 -59.9281 59.7527 -58.8154 60.8508 -179.4684 60.585 -179.6815 -59.3792 -57.2631 62.4705 -177.2273 -177.98 -58.2465 62.0558 60.4903 -179.3071 -59.6158 178.5702 -61.2272 58.4641 -60.705 59.4976 179.1888 179.7221 59.9247 -60.1644 60.2098 -59.5876 -179.6767 -60.8922 179.3104 59.2213 -60.6978 179.6754 60.0889 58.9764 -60.6505 179.763 179.9324 60.3055 -59.2809 60.5428 -179.6737 -59.5722 -57.4754 62.3081 -177.5904 -178.4006 -58.6172 61.4844 -59.2911 -179.0669 60.7421 58.5808 -61.1951 178.6139 179.4957 59.7198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 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2.526869 4.912870 6.897305 7.331331 5.399668 0.000000 5.101624 2.910067 5.099394 6.678852 1.536865 5.490093 2.505877 4.247762 7.423292 7.793764 6.500703 2.506482 0.000000 4.506890 2.931754 5.125546 5.167873 1.538136 4.273639 2.527157 4.251759 5.531032 6.561515 4.967007 2.502433 2.506657 0.000000 2.880411 3.721021 1.462755 4.567786 6.145685 3.463759 4.826988 2.441653 5.568136 4.344528 5.579658 7.353676 6.442691 6.471152 0.000000 3.713178 2.829849 1.462715 5.703403 5.051728 4.216415 4.149987 2.430774 6.549473 6.056955 6.514827 6.454305 4.835852 5.418170 2.404695 0.000000 2.074358 3.260747 2.551407 2.160951 5.176752 1.096515 4.132189 2.653691 2.736833 2.734874 3.471256 6.316417 6.007937 4.880461 2.987901 3.875914 0.000000 2.073643 2.479106 3.251227 2.163368 3.697636 1.096501 2.914696 2.626099 2.738786 3.457151 2.767468 4.731593 4.772565 3.265762 4.171053 4.335853 1.768161 0.000000 3.156971 2.057733 3.992264 5.081652 2.175716 4.086878 1.097373 2.635439 6.265095 5.871015 4.747955 2.762576 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6.416382 6.423313 0.000000 3.754737 2.740326 1.477063 5.749664 4.922948 4.227888 4.066844 2.490025 6.552083 6.260835 6.457105 6.308247 4.658483 5.356359 2.462842 0.000000 2.124273 3.474866 2.688278 2.197722 5.436549 1.107797 4.519312 2.815963 2.737454 2.782487 3.511334 6.663599 6.166367 5.006713 3.015010 3.973702 0.000000 2.120279 2.550654 3.148906 2.201545 3.896843 1.107435 3.290064 2.649743 2.748125 3.509510 2.790725 5.089231 4.799857 3.265336 4.087844 4.173000 1.795841 0.000000 3.547340 2.120044 3.972490 5.495141 2.193675 4.542119 1.112629 2.767253 6.687399 6.267087 5.093642 2.731119 2.780037 3.505757 5.023263 4.188135 5.269474 4.265462 0.000000 2.632695 2.119258 4.027258 3.970385 2.193768 3.341739 1.109056 2.629571 5.135663 4.903955 3.351042 2.734999 3.507208 2.773810 5.027218 4.740978 4.303420 3.060479 1.806015 0.000000 2.014703 2.113014 2.179164 4.462838 4.073523 3.362876 2.578531 1.121990 5.795483 4.771158 4.664395 4.982530 4.602673 4.816211 2.744308 2.962731 3.759926 3.646267 2.455910 2.732887 0.000000 4.128547 5.052854 5.472386 2.210080 5.799049 2.758404 5.504400 5.091649 1.106795 3.514106 2.788775 6.699878 6.860568 4.687416 6.086325 6.557121 3.106236 2.544992 6.538871 4.987350 6.001722 0.000000 4.639434 6.204424 6.329009 2.196756 7.097255 3.473837 6.562919 5.904357 1.106014 2.782772 2.789802 7.830741 8.293613 6.156067 6.587921 7.613874 3.756241 3.771901 7.488183 5.837958 6.646202 1.787978 0.000000 4.116976 5.556973 5.199879 2.209600 6.911494 2.745995 6.299583 5.161348 1.106823 2.796338 3.513194 7.947846 7.857525 6.016877 5.405931 6.408868 2.519432 3.100032 7.216392 5.819896 6.053806 1.791683 1.788366 0.000000 3.326475 5.554547 4.694365 2.203945 7.323867 2.795635 6.229465 4.574977 2.770072 1.107175 3.510641 8.240784 8.326470 6.930103 4.304601 6.136116 2.584726 3.814722 6.847799 5.632435 5.093818 3.799098 3.106785 2.569549 0.000000 3.925608 6.169839 5.897225 2.199903 7.463726 3.504498 6.456036 5.366593 2.808268 1.106245 2.774346 8.087623 8.703640 7.026206 5.698877 7.360327 3.802329 4.368309 7.088458 5.610941 5.744785 3.822809 2.597388 3.177155 1.789814 0.000000 2.564190 4.963961 4.526268 2.197075 6.545122 2.779189 5.298620 3.929670 3.505087 1.103854 2.803311 7.232040 7.672706 6.440082 4.236058 5.992621 3.125800 3.801849 5.752676 4.552963 4.125148 4.372113 3.809008 3.800574 1.790448 1.794285 0.000000 2.587940 4.104779 4.968970 2.196104 4.719650 2.794851 3.797006 3.792524 3.504661 2.791381 1.103931 5.071849 6.125987 4.558918 5.411331 6.219204 3.815063 3.144824 4.419127 2.763892 4.010127 3.801145 3.808809 4.370960 3.817738 3.127567 2.603030 0.000000 3.940756 5.505708 6.228713 2.198807 5.949993 3.508249 5.312163 5.264201 2.796454 2.783569 1.106303 6.265516 7.389983 5.375093 6.599322 7.531217 4.365908 3.806572 6.075411 4.316298 5.664949 3.149188 2.592424 3.817386 3.795349 2.560548 3.160019 1.794071 0.000000 3.327687 4.168919 5.355548 2.204058 4.327214 2.795550 3.939903 4.337030 2.779542 3.511476 1.107512 4.789474 5.740584 3.602090 6.098341 6.460538 3.812462 2.587797 4.869500 3.082806 4.901003 2.571843 3.133347 3.802092 4.373886 3.794753 3.822525 1.792177 1.789915 0.000000 5.636263 4.120636 6.328147 6.987186 2.210838 6.326520 2.756123 5.126543 7.976049 7.985416 6.141626 1.106889 2.792565 3.515034 7.489476 6.410796 7.212439 5.783755 2.521946 3.103585 4.946243 7.582520 8.631440 8.706230 8.735824 8.615940 7.589774 5.566649 6.933795 5.587955 0.000000 6.250714 4.639773 6.979438 7.116341 2.195618 6.548534 3.472569 5.878397 7.796958 8.354232 6.230784 1.105680 2.788554 2.786029 8.283313 7.057476 7.440015 5.774272 3.752760 3.753643 6.011048 7.183112 8.413915 8.565836 9.100956 8.920538 8.185247 5.944746 6.956536 5.413296 1.787469 0.000000 5.111296 4.119660 6.362146 5.871437 2.210514 5.533848 2.750648 5.051958 6.738753 6.971994 4.803772 1.106863 3.514644 2.794964 7.490863 6.783099 6.545474 4.969669 3.092013 2.521775 5.084209 6.305850 7.257328 7.598912 7.824726 7.453630 6.728422 4.373997 5.466867 4.135334 1.792163 1.787222 0.000000 5.594064 3.331476 5.251283 7.318398 2.205253 6.189416 2.801030 4.549473 8.179447 8.358520 6.985461 2.775066 1.106853 3.511746 6.568783 4.785217 6.762905 5.537419 2.583491 3.817596 4.573310 7.734751 9.068756 8.634018 8.832451 9.217216 8.030752 6.563457 7.986048 6.438933 2.570245 3.120604 3.801228 0.000000 6.193391 3.935616 5.991564 7.421571 2.197497 6.391719 3.504897 5.361734 7.981183 8.691322 7.052507 2.805604 1.106142 2.775537 7.433092 5.591711 6.975604 5.502371 3.797734 4.360800 5.693680 7.320150 8.840818 8.464191 9.169119 9.484481 8.578256 6.879454 7.996269 6.278096 3.166291 2.600264 3.823114 1.789742 0.000000 4.977638 2.582011 4.325153 6.484975 2.197765 5.220343 2.785619 3.940047 7.114485 7.634830 6.444773 3.506314 1.103866 2.800410 5.773520 3.815876 5.624767 4.433061 3.130992 3.806563 4.385413 6.595284 8.089195 7.427295 7.959496 8.548941 7.498508 6.265205 7.496105 5.854832 3.800640 3.812177 4.373369 1.789968 1.792626 0.000000 4.176629 3.319606 5.339444 4.295654 2.204754 3.906888 2.784983 4.331956 4.728106 5.723991 3.607248 2.783447 3.511815 1.107318 6.561813 5.896090 4.817622 3.034408 3.805576 2.564474 4.922519 4.055750 5.371095 5.507772 6.406990 6.266788 5.856779 3.756910 4.397853 2.636924 3.808620 3.129956 2.581544 4.375852 3.796335 3.819674 0.000000 5.511313 3.943059 6.054248 5.886426 2.197518 5.245334 3.501796 5.268182 6.145780 7.346069 5.369653 2.796838 2.784677 1.105895 7.446052 6.199990 5.973051 4.224983 4.360034 3.787631 5.871194 5.322180 6.858200 6.779915 7.914219 7.958383 7.485939 5.513045 6.160391 4.386402 3.815479 2.587591 3.156234 3.798184 2.563122 3.156380 1.790133 0.000000 4.090606 2.591087 4.409612 4.623338 2.196160 3.704356 2.788185 3.812978 4.929789 6.041435 4.518667 3.505783 2.790170 1.103900 5.790688 4.665184 4.294146 2.648563 3.811017 3.134575 4.624499 4.222371 5.820446 5.392178 6.455163 6.797429 6.209593 4.712047 5.472255 3.724153 4.372631 3.805726 3.806376 3.815720 3.128539 2.598317 1.790779 1.793898 0.000000 2.456234 3.972792 2.120830 3.941963 6.340674 3.003037 5.007211 2.609614 4.972564 3.624354 4.988742 7.472485 6.864212 6.508951 1.101651 3.410197 2.552001 3.839635 5.257259 4.923655 2.911217 5.548592 5.797246 4.734695 3.290245 4.675618 3.224526 4.747470 5.811139 5.562672 7.666304 8.429406 7.441187 7.083370 7.876368 6.319863 6.460261 7.571554 5.932877 0.000000 3.801654 4.452580 2.116000 5.283749 6.909554 4.086023 5.756487 3.378280 6.018381 5.178422 6.434900 8.224977 7.061081 7.075200 1.104300 2.712573 3.346971 4.628101 5.969958 5.978606 3.799579 6.431895 6.954002 5.562809 4.652397 6.237962 4.954130 6.298161 7.324898 6.828169 8.400089 9.092250 8.406029 7.264553 8.022780 6.293711 7.269352 8.044045 6.318014 1.793364 0.000000 3.473579 4.125690 2.172597 5.513226 6.489895 4.377134 5.133493 2.863002 6.619118 5.303594 6.334960 7.599479 6.694785 7.008863 1.118495 2.776785 4.045949 4.971851 5.046677 5.340137 2.719661 7.062719 7.494632 6.426404 5.067121 6.340487 4.722089 5.894332 7.238942 6.793340 7.567181 8.569456 7.762249 6.662433 7.757504 6.123964 7.180068 8.038108 6.483575 1.797176 1.798210 0.000000 4.498829 3.710168 2.109934 6.250189 5.862990 4.741659 5.101231 3.410917 6.876283 6.695626 7.143307 7.303380 5.513087 6.133526 2.690000 1.104954 4.244378 4.717928 5.283139 5.744690 3.953893 6.898627 7.951404 6.560401 6.396757 7.798069 6.528185 7.014643 8.188917 7.168151 7.454441 7.996456 7.787743 5.698383 6.356777 4.564756 6.686987 6.917913 5.317668 3.690622 2.467569 3.096490 0.000000 3.988558 2.327626 2.116020 5.855556 4.160402 4.321729 3.602363 2.693891 6.565256 6.612314 6.409141 5.604571 3.719646 4.564514 3.405644 1.098496 4.229035 3.984375 3.828193 4.426770 3.278682 6.388662 7.643858 6.520342 6.597197 7.683454 6.422371 6.225103 7.508466 6.225312 5.774078 6.245424 6.186171 3.952234 4.582286 2.790832 5.248099 5.308064 3.869570 4.224461 3.695551 3.789037 1.793462 0.000000 4.256278 3.229698 2.173052 6.481854 5.251312 5.014553 4.308754 2.894476 7.434746 6.865976 7.073488 6.490724 4.882651 5.957663 2.789234 1.118408 4.848782 5.037910 4.133097 5.034509 2.942111 7.492082 8.463413 7.343134 6.789075 7.955963 6.436204 6.678748 8.141340 7.128602 6.400503 7.282898 7.011897 4.750785 5.860656 4.161219 6.517057 6.798036 5.413853 3.793638 3.144361 2.636990 1.797081 1.800447 0.000000 0.5499516 0.3488010 0.2441663 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= 214 215 215 215 215 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 11031 LenP2D= 34854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.19D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 213 213 214 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -716.518239199964 -716.654242951766 -0.136003751802 -716.968268888022 -0.314025936256 -716.971910059091 -0.003641171069 -716.975689389309 -0.003779330218 -716.975810875262 -0.000121485954 -716.975816474484 -0.000005599221 -716.975611320400 0.000205154084 -716.975611709467 -0.000000389068 -716.975611709928 -0.000000000460 -716.975611823652 -0.000000113725 -716.975611826889 -0.000000003237 -716.975611827052 -0.000000000163 -716.975611827061 -0.000000000009 -716.975611827068 -0.000000000007 -716.975611827 15 7.140182951489e+02 -4.243316824460e+03 1.525496424029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340140. IVT= 164264 IEndB= 164264 NGot= 4160749568 MDV= 3875661049 LenX= 3875661049 LenY= 3875613084 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.30814218e-02 -2.25440675e-01 1.96300020e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 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 1 1 1 1 1 1 1 1 1 1 -0.000368953 -0.013377084 0.026153002 0.006420348 -0.024428358 -0.030878500 -0.009601404 0.014004624 -0.010492184 0.001913054 0.000327348 0.010702940 -0.003789471 -0.006536173 -0.007986250 0.015056075 0.018787331 -0.026556554 -0.012297073 0.019906040 0.011818278 0.006025002 -0.004760023 -0.001175102 -0.004050789 -0.005032941 -0.002819649 0.003174334 -0.000484738 0.003133013 -0.001821605 0.000480096 0.002894979 0.005296294 -0.002050269 0.004762862 -0.003367696 -0.002768962 -0.002145551 0.002775041 -0.001123282 -0.002628898 0.009476431 0.005619684 -0.001320200 -0.006487621 0.000939110 -0.013322701 0.002101810 -0.005959275 -0.005428437 -0.007010897 0.002499874 -0.005065314 -0.004401874 -0.001663797 0.010884957 0.006467555 0.006095750 0.002359482 0.000391593 0.000977150 0.018349140 -0.005464537 0.003267850 -0.004091991 0.003631619 0.003984919 0.002848657 0.003392874 -0.004665490 -0.004785093 0.003288735 -0.005149318 -0.004486371 0.004629484 0.005330211 0.000606336 -0.003247334 -0.002686532 0.004357994 -0.001955273 -0.003765684 0.004551130 0.004837224 0.004811515 0.000321817 -0.006084811 0.003410154 -0.003750338 -0.002509564 -0.002131282 0.006885592 -0.004304739 0.001151804 -0.003889683 0.004589762 0.005888599 0.001255843 -0.001975855 -0.002864734 0.006507428 -0.005478321 0.003391816 -0.002600888 0.003831655 -0.003690872 -0.002502073 0.005119089 0.005802087 0.000688900 -0.005822273 0.002896848 -0.001660978 0.002805396 -0.004828105 -0.002084871 0.001486281 0.005637400 0.002227190 -0.001875130 -0.004078240 -0.004777971 -0.000806630 -0.006559429 0.013040612 0.005259056 -0.003659644 -0.001456344 -0.002991660 0.004514123 0.000304858 -0.006255204 -0.007460103 0.011250931 0.030878500 0.007610533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -716.989625006935 -716.989737189312 -0.000112182377 -716.989866503550 -0.000129314237 -716.989865901401 0.000000602148 -716.989867261451 -0.000001360050 -716.989867313494 -0.000000052043 -716.989867340147 -0.000000026653 -716.989867340793 -0.000000000647 -716.989867340843 -0.000000000049 -716.989867340833 0.000000000010 -716.989867341 10 7.132009394356e+02 -4.220857208238e+03 1.514945775838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340140. IVT= 164264 IEndB= 164264 NGot= 4160749568 MDV= 3875661049 LenX= 3875661049 LenY= 3875613084 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 -18.761632 -18.754485 -13.991093 -10.011583 -9.934635 -9.921365 -9.911678 -9.907797 -9.904952 -9.903988 -9.881740 -9.876292 -9.873877 -9.873496 -9.869825 -9.868637 -0.964808 -0.902238 -0.827730 -0.738258 -0.730666 -0.641621 -0.633811 -0.612312 -0.607608 -0.606852 -0.603092 -0.601849 -0.577731 -0.515500 -0.480141 -0.467513 -0.451180 -0.441177 -0.435061 -0.407027 -0.401931 -0.395371 -0.388943 -0.383135 -0.375740 -0.371086 -0.363329 -0.355636 -0.351535 -0.340779 -0.338750 -0.330924 -0.327158 -0.320511 -0.318664 -0.315179 -0.310904 -0.306559 -0.305104 -0.285685 -0.280134 -0.278870 -0.273494 -0.271421 -0.269530 -0.247498 -0.216962 -0.208711 -0.166393 0.061396 0.067066 0.076173 0.084573 0.092757 0.101345 0.109789 0.113780 0.117146 0.120538 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2.798935 2.697887 2.805995 2.718148 2.752557 2.779733 2.720151 2.782159 2.978222 3.045714 3.086222 3.093116 3.400619 3.750046 5.290542 5.140734 57.386755 57.406184 57.404987 57.393549 57.397332 57.399111 57.399622 57.398467 57.398123 57.398636 57.398564 57.377417 57.377202 80.073560 105.842788 105.847283 7.132009394356D+02 PT3541.100S 2017-06-13T08:52:56.000+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 34 35 36 37 38 39 40 41 42 43 44 45 O O 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 H H H H H H H H H H -0.266639 -0.275904 -0.132858 0.251703 0.249586 -0.301377 -0.279922 0.066148 -0.724990 -0.727670 -0.727132 -0.725412 -0.720550 -0.722177 -0.640849 -0.632436 0.223281 0.222809 0.190128 0.230227 0.199994 0.212859 0.218338 0.213519 0.201619 0.208630 0.238608 0.237141 0.209457 0.198815 0.211834 0.220608 0.213706 0.202772 0.208417 0.238030 0.199699 0.208953 0.242500 0.261001 0.227302 0.196027 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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 -18.76163 -18.75449 -13.99109 -10.01158 -9.93463 -9.92136 -9.91168 -9.90780 -9.90495 -9.90399 -9.88174 -9.87629 -9.87388 -9.87350 -9.86983 -9.86864 -0.96481 -0.90224 -0.82773 -0.73826 -0.73067 -0.64162 -0.63381 -0.61231 -0.60761 -0.60685 -0.60309 -0.60185 -0.57773 -0.51550 -0.48014 -0.46751 -0.45118 -0.44118 -0.43506 -0.40703 -0.40193 -0.39537 -0.38894 -0.38314 -0.37574 -0.37109 -0.36333 -0.35564 -0.35154 -0.34078 -0.33875 -0.33092 -0.32716 -0.32051 -0.31866 -0.31518 -0.31090 -0.30656 -0.30510 -0.28569 -0.28013 -0.27887 -0.27349 -0.27142 -0.26953 -0.24750 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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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13239 0.85935 0.94263 0.91118 1.15575 1.15959 1.09994 0.33933 0.35908 0.32644 1.13236 0.85937 0.93969 0.92224 1.07910 1.17954 1.16350 0.26722 0.37007 0.38523 1.15933 0.83098 0.82559 0.73602 0.93988 0.95028 1.14325 0.10079 0.13047 0.33082 1.17440 0.81404 0.72797 0.47543 0.85487 0.85092 0.85357 0.00709 0.01225 -0.02147 1.17440 0.81405 0.72818 0.47576 0.85141 0.85554 0.85247 0.01193 0.00180 -0.00602 1.17443 0.81404 0.74152 0.63989 0.92334 0.89541 0.75734 0.14868 0.10658 0.06688 1.17445 0.81403 0.74286 0.63535 0.88191 0.84489 0.84764 0.08208 0.11950 0.11690 1.17460 0.81401 0.76419 0.49416 0.73490 0.79529 0.92044 0.03351 0.03226 0.15489 1.17428 0.81426 0.72417 0.70464 0.91121 0.90934 0.87702 0.22346 0.22172 0.15553 1.17427 0.81428 0.72469 0.69930 0.87971 0.91076 0.91005 0.17480 0.21322 0.21226 1.17427 0.81426 0.72449 0.70277 0.89969 0.88764 0.91221 0.19535 0.18687 0.21578 1.17427 0.81426 0.72404 0.70638 0.90542 0.89512 0.89813 0.21315 0.19092 0.19303 1.17427 0.81427 0.72473 0.69989 0.89337 0.89509 0.91252 0.19376 0.17945 0.21764 1.17427 0.81427 0.72427 0.70405 0.90972 0.90527 0.88589 0.20368 0.21235 0.17594 1.17428 0.81431 0.73197 0.69580 0.84438 0.91827 0.91652 0.13996 0.19483 0.20315 1.17428 0.81436 0.73356 0.69131 0.87477 0.88046 0.92259 0.15969 0.16549 0.19910 0.51506 0.27308 0.51466 0.26403 0.51545 0.29223 0.51422 0.26798 0.51513 0.29646 0.51077 0.27893 0.51044 0.27484 0.51084 0.27970 0.51137 0.28994 0.51123 0.28527 0.50924 0.25145 0.50941 0.25708 0.51115 0.28451 0.51174 0.28993 0.51083 0.28077 0.51019 0.27234 0.51058 0.27830 0.51135 0.28858 0.51096 0.28327 0.50963 0.25469 0.51148 0.28829 0.51110 0.28330 0.50914 0.25372 0.51086 0.23161 0.51300 0.26309 0.50934 0.29733 0.51291 0.27269 0.51039 0.22230 0.51004 0.30507 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 39 40 41 42 43 44 45 O O 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 H H H H H H H H H H -0.285688 -0.298314 -0.147415 0.250932 0.240469 -0.268110 -0.259594 0.081754 -0.715630 -0.713336 -0.713330 -0.714713 -0.704983 -0.709719 -0.633464 -0.615611 0.211855 0.221307 0.192321 0.217801 0.188420 0.210303 0.214726 0.209462 0.198698 0.203499 0.239310 0.233507 0.204342 0.198334 0.208391 0.217474 0.211123 0.200074 0.205777 0.235684 0.200236 0.205595 0.237144 0.257532 0.223907 0.193334 0.214397 0.267307 0.184890 0.00000 -2.13614684e-01 -1.75197228e-01 1.60587642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5430 -0.4453 0.4082 0.8122 -100.8363 -97.9378 -103.8118 -1.6490 -2.8737 -1.4977 0.0257 2.9242 -2.9498 -1.6490 -2.8737 -1.4977 -4.2843 -32.1475 1.5552 7.5766 -0.0420 -3.8994 -6.6078 -8.0050 -0.6835 3.8869 -3835.1621 -2264.1615 -582.1774 -45.7715 41.8068 -30.7704 45.0869 46.7669 28.2622 -1003.1548 -737.1270 -480.8129 3.7561 23.4726 -9.9278 0 -716.9898673 5.172E-9 2.516E-5 0.0190861,2.174037,-2.1931231,-1.2259742,-2.1364891,-1.1134773 C01 [X(C13H29N1O2)] -0.2136147 -0.1751972 0.1605876 @ -0.000060914 -0.000000876 0.000094420 -0.000047850 -0.000065535 -0.000049515 0.000019853 -0.000064266 -0.000031807 -0.000013013 -0.000041847 -0.000016653 0.000045148 0.000013717 0.000022138 0.000042210 0.000023942 -0.000093887 -0.000002275 0.000068869 0.000028284 0.000075962 0.000034612 0.000051942 0.000007583 0.000014028 0.000018833 -0.000021139 0.000003138 -0.000010099 0.000007024 -0.000005528 -0.000004440 -0.000009363 0.000008521 -0.000027870 0.000007330 0.000014980 -0.000001794 -0.000010049 -0.000012084 0.000009080 -0.000082060 0.000021476 0.000004876 0.000060133 0.000046943 0.000064879 -0.000001796 0.000005398 0.000005930 0.000005689 -0.000000442 0.000015900 0.000000151 0.000003935 -0.000013837 -0.000008602 -0.000010297 -0.000005392 -0.000023531 -0.000019799 -0.000018602 0.000005648 -0.000002421 -0.000001329 -0.000004511 -0.000009024 0.000011294 0.000000650 0.000000461 -0.000001039 0.000001239 -0.000005893 0.000008375 0.000005745 -0.000004621 0.000014405 0.000011044 -0.000000329 0.000012731 -0.000003403 0.000005724 0.000011574 -0.000001875 -0.000001038 0.000007379 -0.000002967 0.000000057 0.000007407 -0.000001593 0.000005127 0.000004512 0.000003280 -0.000010426 -0.000001043 -0.000002350 -0.000003617 -0.000002458 -0.000005609 -0.000006043 -0.000005869 -0.000003303 -0.000007274 -0.000010261 0.000000132 -0.000007472 -0.000014553 0.000008724 -0.000001631 -0.000000706 -0.000001862 0.000003461 -0.000003916 0.000003393 0.000017634 -0.000007109 0.000011885 -0.000012620 -0.000006203 0.000018138 0.000001656 -0.000004884 0.000002122 0.000001964 -0.000009977 -0.000016932 -0.000000803 -0.000018766 -0.000009949 -0.000006956 -0.000026079 -0.000008138 0.000005198 -0.000005873 202.1445999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,6,7,8,4,5,3,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(12,13)(15,16)/rA:45OONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s1s2s3;s4;s4;s4;s5;s5;s5;s3;s3;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000078623 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C13H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,6,7,8,4,5,3,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(12,13)(15,16)/rA:45OONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s1s2s3;s4;s4;s4;s5;s5;s5;s3;s3;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13808.inp" -scrdir="/scratch/" chk=000078623-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078623 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 16 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.000173 0.000052 0.063307 0.023080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.539375e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1275.7206265892 218 500 218 65 65 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 45 45 45 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 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,6,7,8,4,5,3,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(12,13)(15,16)/rA:45OONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s1s2s3;s4;s4;s4;s5;s5;s5;s3;s3;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415711 0.000000 2.410862 2.341836 0.000000 2.458822 4.275918 4.393303 0.000000 4.315373 2.461518 4.797591 5.519155 0.000000 1.483261 2.963638 2.929049 1.546439 4.648610 0.000000 3.015194 1.475782 3.679274 4.674119 1.545987 3.725679 0.000000 1.457617 1.450201 1.461397 3.793482 3.777343 2.475651 2.441213 0.000000 3.806938 5.236831 5.309916 1.552128 6.300087 2.496982 5.742327 4.964981 0.000000 2.924145 5.207855 4.795989 1.551072 6.721389 2.535083 5.641749 4.333704 2.538023 0.000000 2.935236 4.404065 5.191790 1.550548 5.000621 2.540842 4.291032 4.200267 2.537391 2.538123 0.000000 5.294694 3.805327 6.123718 6.345343 1.552060 5.748781 2.496509 4.933191 7.188706 7.486563 5.481291 0.000000 5.235595 2.933091 5.003577 6.691190 1.550411 5.586016 2.537533 4.323717 7.399758 7.863856 6.391313 2.538572 0.000000 4.412290 2.935114 5.068363 4.949262 1.550389 4.233828 2.533468 4.202478 5.385329 6.358844 4.488757 2.538821 2.538266 0.000000 2.891979 3.685674 1.477568 4.700272 6.136376 3.494044 4.865505 2.444022 5.667381 4.619641 5.680510 7.359402 6.416382 6.423313 0.000000 3.754737 2.740326 1.477064 5.749665 4.922948 4.227889 4.066843 2.490026 6.552084 6.260836 6.457106 6.308247 4.658482 5.356359 2.462842 0.000000 2.124273 3.474866 2.688278 2.197723 5.436549 1.107798 4.519312 2.815963 2.737454 2.782488 3.511334 6.663599 6.166367 5.006713 3.015010 3.973702 0.000000 2.120279 2.550654 3.148907 2.201545 3.896842 1.107435 3.290065 2.649743 2.748125 3.509511 2.790725 5.089231 4.799858 3.265336 4.087844 4.173001 1.795841 0.000000 3.547340 2.120045 3.972490 5.495141 2.193675 4.542120 1.112629 2.767253 6.687400 6.267088 5.093643 2.731119 2.780037 3.505758 5.023263 4.188136 5.269474 4.265463 0.000000 2.632695 2.119259 4.027258 3.970385 2.193768 3.341739 1.109057 2.629570 5.135663 4.903955 3.351042 2.734999 3.507208 2.773811 5.027218 4.740979 4.303420 3.060479 1.806016 0.000000 2.014703 2.113015 2.179163 4.462838 4.073522 3.362876 2.578530 1.121990 5.795483 4.771159 4.664396 4.982530 4.602673 4.816210 2.744308 2.962732 3.759926 3.646267 2.455911 2.732887 0.000000 4.128547 5.052853 5.472386 2.210080 5.799048 2.758403 5.504400 5.091649 1.106795 3.514106 2.788774 6.699878 6.860568 4.687416 6.086324 6.557121 3.106236 2.544992 6.538871 4.987350 6.001722 0.000000 4.639434 6.204424 6.329009 2.196756 7.097254 3.473837 6.562920 5.904357 1.106014 2.782772 2.789802 7.830741 8.293613 6.156068 6.587920 7.613875 3.756241 3.771901 7.488184 5.837958 6.646202 1.787978 0.000000 4.116976 5.556972 5.199879 2.209600 6.911494 2.745994 6.299583 5.161348 1.106822 2.796338 3.513193 7.947845 7.857525 6.016876 5.405931 6.408868 2.519432 3.100031 7.216392 5.819895 6.053806 1.791682 1.788365 0.000000 3.326476 5.554548 4.694365 2.203945 7.323867 2.795636 6.229465 4.574977 2.770072 1.107175 3.510641 8.240784 8.326470 6.930104 4.304601 6.136118 2.584727 3.814723 6.847800 5.632436 5.093818 3.799098 3.106785 2.569549 0.000000 3.925609 6.169840 5.897225 2.199904 7.463726 3.504499 6.456036 5.366593 2.808268 1.106245 2.774346 8.087624 8.703641 7.026206 5.698877 7.360328 3.802330 4.368310 7.088459 5.610941 5.744786 3.822809 2.597388 3.177155 1.789814 0.000000 2.564190 4.963961 4.526267 2.197075 6.545121 2.779189 5.298620 3.929670 3.505087 1.103854 2.803311 7.232040 7.672706 6.440082 4.236058 5.992621 3.125800 3.801850 5.752676 4.552962 4.125147 4.372113 3.809008 3.800574 1.790448 1.794285 0.000000 2.587940 4.104779 4.968970 2.196104 4.719650 2.794851 3.797006 3.792524 3.504661 2.791382 1.103931 5.071849 6.125987 4.558918 5.411331 6.219204 3.815063 3.144824 4.419127 2.763891 4.010127 3.801144 3.808809 4.370960 3.817738 3.127568 2.603030 0.000000 3.940756 5.505708 6.228713 2.198807 5.949993 3.508249 5.312162 5.264200 2.796454 2.783569 1.106302 6.265516 7.389983 5.375093 6.599321 7.531217 4.365908 3.806572 6.075411 4.316298 5.664948 3.149188 2.592425 3.817386 3.795349 2.560548 3.160019 1.794071 0.000000 3.327687 4.168919 5.355547 2.204058 4.327214 2.795549 3.939903 4.337030 2.779542 3.511477 1.107511 4.789474 5.740584 3.602090 6.098340 6.460538 3.812462 2.587796 4.869501 3.082806 4.901003 2.571842 3.133347 3.802091 4.373886 3.794753 3.822525 1.792177 1.789915 0.000000 5.636263 4.120635 6.328146 6.987186 2.210838 6.326519 2.756124 5.126542 7.976049 7.985416 6.141627 1.106889 2.792566 3.515034 7.489476 6.410796 7.212439 5.783755 2.521945 3.103585 4.946243 7.582520 8.631440 8.706229 8.735824 8.615941 7.589774 5.566649 6.933794 5.587955 0.000000 6.250714 4.639772 6.979437 7.116340 2.195618 6.548533 3.472568 5.878396 7.796958 8.354232 6.230784 1.105680 2.788554 2.786029 8.283312 7.057475 7.440014 5.774272 3.752759 3.753643 6.011047 7.183112 8.413915 8.565836 9.100955 8.920538 8.185247 5.944745 6.956536 5.413295 1.787468 0.000000 5.111295 4.119659 6.362145 5.871436 2.210514 5.533848 2.750648 5.051957 6.738753 6.971994 4.803772 1.106863 3.514644 2.794964 7.490862 6.783099 6.545474 4.969669 3.092013 2.521774 5.084208 6.305849 7.257328 7.598911 7.824726 7.453630 6.728422 4.373997 5.466867 4.135334 1.792163 1.787222 0.000000 5.594063 3.331476 5.251282 7.318398 2.205254 6.189416 2.801030 4.549473 8.179447 8.358521 6.985462 2.775067 1.106853 3.511746 6.568782 4.785217 6.762904 5.537419 2.583491 3.817596 4.573310 7.734751 9.068756 8.634018 8.832451 9.217217 8.030752 6.563457 7.986048 6.438933 2.570245 3.120604 3.801228 0.000000 6.193390 3.935615 5.991563 7.421570 2.197497 6.391719 3.504897 5.361734 7.981183 8.691322 7.052507 2.805604 1.106141 2.775536 7.433091 5.591710 6.975604 5.502371 3.797734 4.360800 5.693679 7.320150 8.840818 8.464191 9.169119 9.484481 8.578256 6.879453 7.996269 6.278096 3.166290 2.600264 3.823114 1.789742 0.000000 4.977638 2.582011 4.325153 6.484975 2.197765 5.220343 2.785620 3.940047 7.114486 7.634831 6.444774 3.506314 1.103866 2.800410 5.773519 3.815875 5.624767 4.433062 3.130992 3.806564 4.385413 6.595284 8.089195 7.427295 7.959497 8.548942 7.498509 6.265205 7.496105 5.854832 3.800640 3.812177 4.373369 1.789968 1.792625 0.000000 4.176629 3.319606 5.339444 4.295653 2.204754 3.906887 2.784984 4.331955 4.728106 5.723991 3.607248 2.783447 3.511816 1.107319 6.561813 5.896091 4.817622 3.034408 3.805577 2.564475 4.922519 4.055749 5.371095 5.507771 6.406990 6.266788 5.856778 3.756910 4.397852 2.636923 3.808620 3.129956 2.581544 4.375853 3.796335 3.819675 0.000000 5.511313 3.943059 6.054248 5.886426 2.197518 5.245334 3.501796 5.268182 6.145781 7.346070 5.369653 2.796838 2.784677 1.105895 7.446052 6.199990 5.973051 4.224983 4.360034 3.787632 5.871194 5.322180 6.858201 6.779915 7.914220 7.958384 7.485939 5.513045 6.160391 4.386402 3.815480 2.587590 3.156234 3.798184 2.563122 3.156380 1.790133 0.000000 4.090606 2.591086 4.409611 4.623338 2.196159 3.704356 2.788185 3.812977 4.929790 6.041436 4.518667 3.505783 2.790170 1.103900 5.790687 4.665184 4.294145 2.648563 3.811017 3.134575 4.624498 4.222371 5.820446 5.392178 6.455164 6.797429 6.209593 4.712047 5.472255 3.724153 4.372631 3.805726 3.806376 3.815720 3.128539 2.598317 1.790780 1.793898 0.000000 2.456233 3.972792 2.120830 3.941963 6.340673 3.003037 5.007210 2.609614 4.972563 3.624354 4.988742 7.472484 6.864211 6.508950 1.101651 3.410197 2.552000 3.839635 5.257259 4.923654 2.911217 5.548592 5.797245 4.734694 3.290245 4.675618 3.224525 4.747469 5.811138 5.562671 7.666304 8.429404 7.441186 7.083369 7.876367 6.319863 6.460261 7.571553 5.932876 0.000000 3.801653 4.452580 2.116000 5.283749 6.909553 4.086024 5.756487 3.378280 6.018381 5.178422 6.434900 8.224976 7.061081 7.075200 1.104300 2.712574 3.346970 4.628102 5.969958 5.978606 3.799579 6.431894 6.954002 5.562809 4.652397 6.237962 4.954129 6.298161 7.324897 6.828169 8.400089 9.092249 8.406028 7.264553 8.022780 6.293711 7.269352 8.044045 6.318014 1.793364 0.000000 3.473578 4.125690 2.172597 5.513226 6.489895 4.377134 5.133492 2.863002 6.619118 5.303594 6.334960 7.599479 6.694784 7.008863 1.118495 2.776786 4.045949 4.971851 5.046677 5.340137 2.719661 7.062719 7.494632 6.426403 5.067122 6.340487 4.722089 5.894332 7.238942 6.793340 7.567181 8.569455 7.762248 6.662433 7.757503 6.123964 7.180068 8.038108 6.483575 1.797176 1.798210 0.000000 4.498828 3.710168 2.109934 6.250189 5.862989 4.741659 5.101231 3.410917 6.876282 6.695626 7.143307 7.303380 5.513087 6.133526 2.689999 1.104954 4.244377 4.717928 5.283139 5.744690 3.953893 6.898627 7.951404 6.560401 6.396758 7.798070 6.528185 7.014642 8.188916 7.168151 7.454441 7.996455 7.787742 5.698382 6.356776 4.564755 6.686987 6.917913 5.317668 3.690622 2.467570 3.096490 0.000000 3.988557 2.327626 2.116020 5.855556 4.160402 4.321729 3.602363 2.693892 6.565256 6.612315 6.409141 5.604571 3.719646 4.564514 3.405644 1.098496 4.229035 3.984376 3.828193 4.426771 3.278682 6.388662 7.643859 6.520342 6.597198 7.683454 6.422372 6.225103 7.508466 6.225312 5.774078 6.245423 6.186170 3.952234 4.582285 2.790832 5.248099 5.308064 3.869569 4.224461 3.695552 3.789037 1.793462 0.000000 4.256278 3.229698 2.173052 6.481854 5.251312 5.014553 4.308754 2.894476 7.434746 6.865976 7.073488 6.490723 4.882651 5.957663 2.789234 1.118408 4.848782 5.037910 4.133098 5.034510 2.942111 7.492082 8.463413 7.343134 6.789076 7.955963 6.436204 6.678748 8.141340 7.128601 6.400503 7.282897 7.011897 4.750784 5.860655 4.161219 6.517057 6.798036 5.413853 3.793638 3.144361 2.636989 1.797081 1.800447 0.000000 C13H29NO2 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 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,6,7,8,4,5,3,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(12,13)(15,16)/rA:45OONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s1s2s3;s4;s4;s4;s5;s5;s5;s3;s3;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5499516 0.3488010 0.2441663 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= 11935 NPrTT= 58393 LenC2= 11031 LenP2D= 34854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.19D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 215 215 215 215 215 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -716.554685062218 -716.680235159097 -0.125550096879 -716.981280008002 -0.301044848904 -716.985164441785 -0.003884433783 -716.989516765204 -0.004352323419 -716.989698657808 -0.000181892604 -716.989703447622 -0.000004789814 -716.989858408165 -0.000154960544 -716.989858757264 -0.000000349099 -716.989858789577 -0.000000032313 -716.989858910783 -0.000000121205 -716.989858915540 -0.000000004757 -716.989858915852 -0.000000000313 -716.989858915861 -0.000000000008 -716.989858915886 -0.000000000025 -716.989858916 15 7.132009793166e+02 -4.220857358660e+03 1.514945893839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340512. IVT= 164636 IEndB= 164636 NGot= 4160749568 MDV= 3875660677 LenX= 3875660677 LenY= 3875612712 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= 23871 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290188786. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 1.34D+02 1.92D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 1.29D+01 5.18D-01. 135 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 1.78D-02 1.87D-02. 135 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 2.55D-06 1.31D-04. 51 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 1.11D-10 7.92D-07. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 3.19D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 594 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.493 1.334 165.602 1.504 0.670 135.962 244.335 0.825 242.095 0.592 2.682 231.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2536.500S 2017-06-13T08:58:25.000+02:00 -18.76162 -18.75449 -13.99110 -10.01158 -9.93464 -9.92136 -9.91168 -9.90780 -9.90495 -9.90399 -9.88174 -9.87629 -9.87388 -9.87350 -9.86982 -9.86863 -0.96481 -0.90224 -0.82773 -0.73826 -0.73066 -0.64162 -0.63381 -0.61231 -0.60760 -0.60685 -0.60309 -0.60185 -0.57773 -0.51550 -0.48014 -0.46751 -0.45118 -0.44118 -0.43506 -0.40703 -0.40193 -0.39537 -0.38894 -0.38314 -0.37574 -0.37109 -0.36333 -0.35564 -0.35153 -0.34078 -0.33875 -0.33092 -0.32716 -0.32051 -0.31866 -0.31518 -0.31090 -0.30656 -0.30510 -0.28569 -0.28013 -0.27887 -0.27349 -0.27142 -0.26953 -0.24750 -0.21696 -0.20871 -0.16640 0.06140 0.06707 0.07618 0.08457 0.09276 0.10135 0.10979 0.11378 0.11715 0.12054 0.12291 0.12834 0.13167 0.13811 0.13925 0.14379 0.14709 0.15231 0.15717 0.16015 0.16165 0.16504 0.16832 0.17225 0.17393 0.18144 0.18560 0.18664 0.19146 0.19622 0.19780 0.20053 0.20822 0.21137 0.21594 0.21847 0.22229 0.22982 0.23085 0.23927 0.24359 0.25718 0.26463 0.26763 0.27064 0.28199 0.28835 0.29251 0.29412 0.29626 0.30014 0.30696 0.31321 0.33175 0.34585 0.35590 0.35927 0.36394 0.36525 0.37746 0.38149 0.38717 0.39104 0.39257 0.39440 0.39671 0.39896 0.40384 0.42600 0.43531 0.43601 0.45279 0.46454 0.49124 0.49992 0.52090 0.52541 0.52866 0.54810 0.55401 0.57073 0.60272 0.63453 0.65652 0.68845 0.71782 0.76965 0.78956 0.83549 0.86080 0.87312 0.87418 0.91382 0.93298 0.94170 0.95298 0.95993 0.96752 0.98169 0.99711 1.00244 1.01888 1.03403 1.04181 1.05328 1.06464 1.07639 1.07735 1.08913 1.09591 1.10500 1.12421 1.13796 1.14390 1.14608 1.15241 1.16911 1.17778 1.19600 1.20861 1.21821 1.22931 1.25636 1.27061 1.27502 1.28271 1.29482 1.30347 1.31651 1.32639 1.33979 1.34249 1.36868 1.40346 1.50422 1.75015 1.85612 22.46217 22.50711 22.51702 22.56871 22.60265 22.62572 22.64262 22.64721 22.65059 22.65331 22.66089 22.68406 22.69214 31.53849 41.55354 41.58560 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 39 40 41 42 43 44 45 O O 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 H H H H H H H H H H -0.285700 -0.298276 -0.147437 0.251086 0.240343 -0.268147 -0.259840 0.081933 -0.715630 -0.713398 -0.713208 -0.714711 -0.704937 -0.709714 -0.633520 -0.615600 0.211832 0.221328 0.192366 0.217850 0.188374 0.210303 0.214703 0.209453 0.198692 0.203505 0.239286 0.233473 0.204298 0.198297 0.208391 0.217498 0.211130 0.200081 0.205778 0.235683 0.200244 0.205628 0.237180 0.257534 0.223927 0.193336 0.214395 0.267305 0.184888 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 15 16 O O N C C C C C C C C C C C C C -0.285700 -0.298276 -0.147437 0.251086 0.240343 0.165014 0.150375 0.270307 -0.081171 -0.071914 -0.077140 -0.077692 -0.063395 -0.066662 0.041277 0.050987 0.00000 -2.23665451e-01 1.72852253e-01 -1.49187253e-01 1.73493050e+02 1.33434813e+00 1.65602294e+02 1.50390439e+00 6.69589136e-01 1.35962227e+02 -7.3427 0.0002 0.0007 0.0009 4.2827 12.1231 21.9647 38.3473 45.1762 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0237 38.3279 44.2016 52.0830 60.7093 93.1976 116.8677 119.0456 156.1181 170.7520 188.3869 194.1625 200.7484 217.6578 234.9987 244.9092 248.5212 258.6579 267.0287 283.2104 294.0002 315.0342 320.6069 323.5362 328.1870 368.3421 397.7561 404.2409 408.0769 409.4875 444.7594 465.9079 495.4698 561.9529 663.5284 743.2879 760.4251 851.2723 880.0673 909.0213 922.1508 925.3160 926.9964 933.1588 933.9588 939.9787 943.4040 947.4479 950.0202 953.6386 978.7812 1022.7382 1029.4071 1035.4860 1040.7266 1044.0647 1048.6882 1056.5088 1094.0318 1138.1599 1177.6942 1181.5622 1209.5499 1223.8152 1227.3061 1270.9344 1273.0078 1277.2334 1284.4715 1287.1647 1302.7326 1326.3728 1343.7162 1367.6880 1369.1628 1371.1456 1372.5914 1375.1422 1399.8009 1402.2260 1413.1378 1435.3829 1455.6171 1457.9866 1461.9744 1464.2197 1466.4400 1467.2202 1469.8218 1471.3983 1471.7510 1477.3328 1479.0638 1482.1468 1483.8460 1485.6581 1489.2907 1493.7838 1499.5205 1502.2387 2838.0179 2869.0044 2880.3205 2935.7566 2965.9471 2966.7553 2967.9750 2971.4037 2971.5870 2976.5201 2978.3884 3011.2403 3034.2539 3035.0624 3037.1922 3056.0917 3059.5489 3061.2601 3063.4592 3064.6442 3066.6010 3069.0393 3072.5397 3084.2904 3085.7595 3089.1246 3089.6600 3104.4925 3129.5755 2.9412 3.2944 2.7189 3.2162 2.7235 2.9596 2.6089 2.6042 2.6398 1.2933 1.2071 1.2028 1.4934 1.5078 2.3986 1.9783 1.2360 1.0546 1.0424 1.0793 2.7322 2.1260 2.5190 2.6451 2.3206 2.6007 2.0416 2.4064 2.2046 2.1812 2.7801 3.0964 3.3610 4.2980 5.7073 3.5887 3.5376 4.0778 4.0834 1.8908 1.9950 2.2014 1.7929 1.4489 1.4845 2.0074 1.3143 1.2250 1.2147 3.6930 5.6576 1.9413 1.6169 2.7313 1.6029 1.9715 1.4335 1.4260 1.2519 1.4271 1.3036 1.3278 3.6349 2.6728 2.8665 2.8125 2.8578 2.1746 2.5183 2.0040 1.2692 1.2029 1.3767 1.3014 1.2186 1.2179 1.2079 1.2060 1.2128 1.2069 1.1431 1.1651 1.0492 1.0493 1.0512 1.0557 1.0573 1.0549 1.0498 1.0537 1.0502 1.0518 1.0621 1.0574 1.0578 1.0684 1.0628 1.0620 1.0665 1.0673 1.0803 1.0567 1.0576 1.0589 1.0350 1.0352 1.0358 1.0371 1.0400 1.0362 1.0500 1.1016 1.0774 1.0753 1.1062 1.0998 1.0998 1.0990 1.0992 1.0992 1.0991 1.0984 1.0984 1.0991 1.0994 1.0986 1.0987 1.0993 1.0960 0.0006 0.0029 0.0031 0.0051 0.0059 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