Gaussian 09 GINC-KIMIK2030 CBGUSER 000025335 EM64L-G09RevD.01 29-Apr-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 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,10,8,9,7,6,4,5,12,11,3,2,1/E:(8,9)/CRV:11.3,13.1/rA:35OO1NCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;;s8;s8;s1s2s7;s1s9;s10;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13322.inp" -scrdir="/scratch/" chk=000025335.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 000025335 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 16 16 14 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 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 14 11 12 11 4 5 6 5 15 16 17 18 7 19 20 11 21 22 9 10 23 24 12 25 26 13 27 28 29 30 14 31 32 33 34 35 1.3707 1.4209 1.2233 1.4573 1.4572 1.4575 1.5007 1.0822 1.0822 1.0822 1.0822 1.5259 1.1001 1.098 1.5122 1.0963 1.0962 1.5279 1.5313 1.0972 1.0972 1.523 1.0971 1.097 1.5292 1.0972 1.0971 1.0964 1.0964 1.5214 1.0961 1.096 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 5 3 3 5 5 15 3 3 4 4 17 3 3 3 7 7 19 6 6 6 11 11 21 9 9 9 10 10 23 8 8 8 12 12 25 8 8 8 13 13 27 1 1 2 1 1 1 9 9 29 10 10 10 14 14 31 13 13 13 33 33 34 1 3 3 4 4 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 6 6 15 16 15 16 16 17 18 17 18 18 7 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 2 7 7 9 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 115.8921 110.7535 110.8 119.2218 115.5491 118.5998 117.8379 115.1698 115.5756 118.9364 117.8297 118.7176 115.2451 110.3431 113.9853 108.4058 109.3533 108.8801 105.6673 111.8521 110.2104 109.9342 107.6306 108.1421 108.9876 113.4303 109.2851 109.1927 108.9281 109.0329 106.7557 111.5171 110.2055 110.1715 109.3717 109.52 105.896 113.419 108.8344 109.1459 109.3068 109.1876 106.7299 125.507 109.2582 125.2348 108.8642 109.4499 109.3942 110.0166 109.9982 109.103 111.3579 109.7964 109.7861 109.1138 109.4232 107.2704 110.9786 111.0245 110.2332 108.3277 108.095 108.0766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 6 6 6 6 4 4 4 5 5 5 15 15 16 16 3 3 3 19 19 19 20 20 20 6 6 21 21 22 22 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 10 10 10 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 12 12 12 4 4 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 2 7 9 29 30 15 16 17 18 7 19 20 7 19 20 17 18 17 18 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 1 29 30 1 29 30 1 29 30 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 -0.0082 -179.9526 179.9977 -59.7193 59.7706 4.4748 148.3307 -148.4254 -4.8282 -91.5595 31.9313 149.2903 -158.3944 -34.9037 82.4554 146.6505 -0.3988 -0.0406 -147.09 178.8872 59.1932 -60.9604 52.7488 -66.9452 172.9013 -62.2513 178.0547 57.9012 178.8773 -1.0674 -59.9241 120.1313 57.6821 -122.2625 -178.653 -56.9831 59.5123 -56.905 64.7649 -178.7397 59.5315 -178.7986 -62.3032 -178.9819 59.1186 -57.0093 59.0711 -62.8285 -178.9564 -57.0772 -178.9768 64.8954 -179.3605 60.707 -59.5074 58.4878 -61.4447 178.3409 -57.1499 -177.0823 62.7033 -177.0343 -56.0748 61.6237 -55.3985 65.5611 -176.7405 61.0164 -178.0241 -60.3256 -60.1301 60.4119 -179.8558 178.5116 -60.9465 58.7858 61.4233 -178.0347 -58.3024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 6468 LenP2D= 20700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.12D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00237 0.00353 0.00371 0.00402 0.00462 0.00480 0.00490 0.00918 0.02061 0.02460 0.03473 0.03520 0.03550 0.03668 0.03676 0.03708 0.04325 0.04503 0.04577 0.04607 0.04659 0.04819 0.04835 0.04874 0.04912 0.05206 0.05364 0.05458 0.05538 0.05602 0.05654 0.08227 0.08372 0.08418 0.08437 0.08949 0.09427 0.10971 0.12099 0.12205 0.12224 0.12260 0.12276 0.12298 0.12441 0.13125 0.13612 0.15113 0.15999 0.16001 0.16089 0.16904 0.17506 0.21108 0.21649 0.21888 0.21909 0.21913 0.21964 0.22633 0.24107 0.24957 0.25610 0.28342 0.29292 0.29402 0.29557 0.29731 0.29943 0.30493 0.31016 0.32368 0.33519 0.33708 0.33833 0.33987 0.33989 0.33995 0.34001 0.34013 0.34022 0.34030 0.34073 0.34114 0.34123 0.34220 0.34255 0.34278 0.34319 0.34963 0.35602 0.35732 0.35734 0.35820 0.36719 0.39441 0.50512 0.91727 RFO step: Lambda=-2.21189774D-08. 1 2 0.00091959 0.00000061 0.00000031 0.00000005 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 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 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 2.64004 2.82592 2.36965 2.85609 2.84791 2.81405 2.87639 2.07820 2.06792 2.06777 2.07726 2.90495 2.11023 2.08659 2.86765 2.08949 2.09191 2.92326 2.92043 2.09772 2.09761 2.88820 2.09209 2.09202 2.92091 2.09757 2.09758 2.09017 2.09015 2.91773 2.09616 2.09608 2.09090 2.09084 2.08906 2.02667 2.01805 2.01869 2.06025 2.01578 2.04165 2.09952 2.00972 2.01477 2.06260 2.09828 2.04291 2.00720 1.89679 1.97450 1.88567 1.91976 1.91467 1.87164 1.96452 1.94274 1.90486 1.90464 1.89590 1.84692 1.96769 1.91308 1.91295 1.90559 1.90571 1.85541 1.95002 1.91792 1.91777 1.90623 1.90475 1.86513 1.97528 1.90855 1.90814 1.90673 1.90675 1.85449 2.14647 1.93022 2.20645 1.87000 1.89277 1.89308 1.96088 1.95943 1.88566 1.97051 1.90558 1.90571 1.91155 1.91234 1.85453 1.93755 1.93694 1.94606 1.87803 1.88116 1.88132 0.01656 -3.11575 3.13087 -1.03185 1.01197 0.00251 2.48001 -2.48071 -0.00591 -1.57507 0.56247 2.63166 -2.76233 -0.62479 1.44440 2.58457 0.00397 -0.00157 -2.58217 -3.05705 1.08142 -0.95074 1.05580 -1.08892 -3.12107 -0.99890 3.13957 1.10742 -2.99726 0.15400 -0.83134 2.31993 1.17447 -1.95746 3.13892 -1.02545 1.02208 -1.01775 1.10107 -3.13460 1.01235 3.13117 -1.10449 3.14076 1.01088 -1.01282 1.01002 -1.11986 3.13963 -1.01177 3.14154 1.11784 -3.14090 1.06526 -1.06433 1.01672 -1.06031 3.09328 -1.01653 -3.09355 1.06003 -3.14068 -1.01001 1.01072 -1.00979 1.12089 -3.14157 1.01212 -3.14039 -1.11966 -1.04416 1.04362 3.14122 3.11171 -1.08370 1.01390 1.08390 -3.11151 -1.01391 -0.00005 0.00006 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00001 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 0.00001 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 -0.00008 0.00031 0.00000 -0.00005 -0.00008 0.00001 0.00006 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00004 0.00002 0.00016 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00005 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00010 -0.00005 0.00007 -0.00006 0.00008 -0.00005 0.00003 0.00002 -0.00002 -0.00006 -0.00011 0.00006 0.00004 -0.00007 -0.00001 0.00010 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00007 -0.00006 -0.00002 -0.00009 -0.00015 -0.00003 0.00003 0.00008 0.00014 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00010 -0.00120 -0.00129 -0.00122 -0.00007 -0.00007 -0.00009 -0.00006 0.00032 0.00038 0.00029 0.00026 0.00031 0.00022 0.00000 0.00009 -0.00001 0.00008 0.00026 0.00039 0.00020 0.00025 0.00037 0.00019 0.00033 0.00045 0.00027 -0.00012 -0.00004 -0.00016 -0.00008 -0.00009 -0.00001 0.00010 0.00011 0.00011 0.00007 0.00008 0.00008 0.00009 0.00009 0.00009 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00005 0.00017 -0.00009 -0.00006 0.00016 -0.00010 -0.00003 0.00019 -0.00007 0.00005 0.00001 0.00006 0.00004 0.00000 0.00005 0.00003 0.00000 0.00005 -0.00016 -0.00015 -0.00016 -0.00014 -0.00013 -0.00015 -0.00016 -0.00015 -0.00016 -0.00007 0.00000 0.00002 0.00001 -0.00005 -0.00005 -0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00017 0.00005 0.00006 0.00005 0.00002 -0.00005 -0.00004 -0.00007 0.00007 -0.00001 0.00006 -0.00004 -0.00006 0.00003 0.00003 -0.00006 0.00002 0.00003 0.00003 0.00000 0.00005 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00005 -0.00001 -0.00001 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-0.00004 -0.00004 -0.00007 -0.00006 -0.00005 -0.00013 0.00011 -0.00017 -0.00011 0.00014 -0.00014 -0.00011 0.00013 -0.00015 0.00015 0.00013 0.00017 0.00013 0.00012 0.00015 0.00014 0.00013 0.00016 -0.00023 -0.00022 -0.00024 -0.00022 -0.00022 -0.00023 -0.00023 -0.00023 -0.00024 2.63989 2.82622 2.36966 2.85604 2.84779 2.81402 2.87638 2.07821 2.06793 2.06779 2.07726 2.90489 2.11025 2.08661 2.86780 2.08949 2.09189 2.92326 2.92043 2.09772 2.09761 2.88817 2.09210 2.09202 2.92091 2.09758 2.09759 2.09016 2.09012 2.91778 2.09616 2.09608 2.09089 2.09084 2.08906 2.02668 2.01821 2.01879 2.06032 2.01584 2.04170 2.09947 2.00967 2.01470 2.06277 2.09822 2.04303 2.00711 1.89681 1.97448 1.88573 1.91973 1.91467 1.87161 1.96444 1.94281 1.90495 1.90453 1.89586 1.84702 1.96765 1.91309 1.91298 1.90558 1.90573 1.85543 1.95001 1.91790 1.91779 1.90624 1.90474 1.86514 1.97529 1.90853 1.90813 1.90673 1.90676 1.85450 2.14656 1.93016 2.20642 1.86989 1.89262 1.89305 1.96090 1.95956 1.88578 1.97048 1.90559 1.90573 1.91155 1.91233 1.85454 1.93756 1.93692 1.94605 1.87805 1.88116 1.88133 0.01670 -3.11566 3.12941 -1.03344 1.01043 0.00246 2.48005 -2.48060 -0.00585 -1.57454 0.56296 2.63214 -2.76192 -0.62442 1.44476 2.58457 0.00405 -0.00143 -2.58195 -3.05699 1.08164 -0.95071 1.05589 -1.08866 -3.12101 -0.99875 3.13989 1.10753 -2.99753 0.15368 -0.83166 2.31955 1.17417 -1.95780 3.13903 -1.02535 1.02219 -1.01769 1.10112 -3.13453 1.01245 3.13126 -1.10440 3.14068 1.01080 -1.01289 1.00997 -1.11990 3.13959 -1.01184 3.14148 1.11779 -3.14103 1.06537 -1.06451 1.01661 -1.06017 3.09314 -1.01664 -3.09342 1.05988 -3.14053 -1.00987 1.01089 -1.00965 1.12101 -3.14142 1.01226 -3.14026 -1.11950 -1.04439 1.04340 3.14098 3.11149 -1.08391 1.01367 1.08367 -3.11173 -1.01415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.003692 0.000920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.992391e-08 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 14 11 12 11 4 5 6 5 15 16 17 18 7 19 20 11 21 22 9 10 23 24 12 25 26 13 27 28 29 30 14 31 32 33 34 35 1.397 1.4954 1.254 1.5114 1.5071 1.4891 1.5221 1.0997 1.0943 1.0942 1.0992 1.5372 1.1167 1.1042 1.5175 1.1057 1.107 1.5469 1.5454 1.1101 1.11 1.5284 1.1071 1.1071 1.5457 1.11 1.11 1.1061 1.1061 1.544 1.1092 1.1092 1.1065 1.1064 1.1055 -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 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 11 4 5 3 3 5 5 15 3 3 4 4 17 3 3 3 7 7 19 6 6 6 11 11 21 9 9 9 10 10 23 8 8 8 12 12 25 8 8 8 13 13 27 1 1 2 1 1 1 9 9 29 10 10 10 14 14 31 13 13 13 33 33 34 1 3 3 4 4 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 6 6 15 16 15 16 16 17 18 17 18 18 7 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 2 7 7 9 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 116.1197 115.626 115.6624 118.0437 115.4956 116.9779 120.2939 115.1487 115.4378 118.1785 120.2228 117.05 115.0044 108.6779 113.1303 108.0408 109.9943 109.7023 107.237 112.5587 111.3109 109.1407 109.128 108.6271 105.8209 112.7404 109.6114 109.604 109.1824 109.1891 106.3073 111.7281 109.8886 109.8801 109.2189 109.1339 106.8643 113.175 109.3519 109.3284 109.2478 109.2488 106.2546 122.9839 110.5932 126.4206 107.1433 108.448 108.4656 112.3502 112.2671 108.0401 112.9021 109.1815 109.1892 109.5237 109.5689 106.2567 111.0135 110.9787 111.5008 107.6033 107.7825 107.7917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 6 6 6 6 4 4 4 5 5 5 15 15 16 16 3 3 3 19 19 19 20 20 20 6 6 21 21 22 22 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 10 10 10 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 12 12 12 4 4 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 2 7 9 29 30 15 16 17 18 7 19 20 7 19 20 17 18 17 18 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 1 29 30 1 29 30 1 29 30 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 0.949 -178.5195 179.3858 -59.1204 57.9815 0.1438 142.0943 -142.1343 -0.3389 -90.245 32.227 150.783 -158.2698 -35.7977 82.7582 148.0848 0.2274 -0.0898 -147.9472 -175.1563 61.9606 -54.4731 60.4928 -62.3903 -178.824 -57.2327 179.8843 63.4506 -171.7304 8.8236 -47.6322 132.9219 67.292 -112.154 179.8467 -58.7539 58.5607 -58.3131 63.0864 -179.5991 58.0032 179.4027 -63.2828 179.9523 57.9191 -58.0301 57.8699 -64.1633 179.8875 -57.97 179.9968 64.0475 -179.9601 61.0351 -60.9819 58.2537 -60.7511 177.2319 -58.2427 -177.2475 60.7355 -179.9479 -57.8691 57.91 -57.8564 64.2223 -179.9985 57.9901 -179.9311 -64.152 -59.8259 59.7951 179.9787 178.2878 -62.0912 58.0924 62.1028 -178.2762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:14,13,10,8,9,7,6,4,5,12,11,3,2,1/E:(8,9)/CRV:11.3,13.1/rA:35OO1NCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;;s8;s8;s1s2s7;s1s9;s10;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307153 0.000000 4.801416 4.259596 0.000000 5.424736 4.949206 1.457342 0.000000 6.021771 5.081647 1.457182 1.500749 0.000000 3.709103 2.817057 1.457522 2.398659 2.399200 0.000000 2.352238 2.432614 2.449316 3.206610 3.715375 1.525918 0.000000 3.757209 5.148323 8.554768 9.112066 9.732838 7.388171 6.107432 0.000000 2.395398 4.214319 7.173440 7.729317 8.410038 6.102012 4.728672 1.527905 0.000000 4.952507 6.598022 9.721980 10.238228 10.963265 8.656807 7.281814 1.531278 2.557332 0.000000 1.370720 1.223259 3.796006 4.492504 4.883901 2.516546 1.512219 4.882811 3.669010 6.199430 0.000000 1.420941 2.716417 6.100043 6.708039 7.236296 4.880004 3.677216 2.522086 1.522978 3.902163 2.366219 0.000000 6.280760 7.669612 11.081220 11.607262 12.278820 9.941740 8.632001 2.558226 3.925798 1.529172 7.440245 5.080161 0.000000 7.471516 9.046428 12.233643 12.719975 13.477313 11.175309 9.797404 3.899368 5.076434 2.519478 8.709888 6.386625 1.521441 0.000000 5.140183 4.602191 2.198816 1.082171 2.231185 2.538423 3.176560 8.684070 7.364915 9.827908 4.224428 6.323579 11.154302 12.281012 0.000000 6.043222 5.872051 2.157636 1.082200 2.222664 3.321507 3.886624 9.701765 8.264350 10.725131 5.273134 7.384491 12.144257 13.173458 1.827134 0.000000 6.925400 6.058648 2.157782 2.222555 1.082180 3.322448 4.582803 10.663372 9.310778 11.864234 5.826727 8.176953 13.203592 14.378829 3.115803 2.511318 0.000000 6.158063 4.835275 2.195553 2.232504 1.082179 2.534474 4.001309 9.752217 8.528961 11.067189 4.899512 7.237172 12.305765 13.573979 2.538759 3.118102 1.827885 0.000000 3.980566 2.664545 2.153625 2.530663 2.546956 1.100076 2.156654 7.485672 6.302080 8.817529 2.702318 4.983347 10.032746 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H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13231 0.85932 0.94834 0.87620 0.99586 1.20410 1.25938 0.11669 0.38162 0.44834 1.13248 0.85921 0.97467 0.84229 1.31198 1.07052 1.01822 0.43819 0.21056 0.36347 1.15973 0.83032 0.87574 0.80283 0.89366 0.99383 1.05903 0.02303 0.17173 0.22821 1.17420 0.81430 0.75085 0.57687 0.91247 0.92049 0.85350 0.16685 0.17075 0.12052 1.17420 0.81430 0.75034 0.57512 0.86651 0.92339 0.89630 0.12664 0.15762 0.15710 1.17430 0.81420 0.73669 0.61930 0.82632 0.87523 0.95353 0.04417 0.11242 0.26008 1.17419 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4.248089 7.265775 7.872087 8.594562 6.190825 4.813745 1.546923 0.000000 5.007476 6.671267 9.823362 10.376192 11.157874 8.764963 7.379382 1.545425 2.574792 0.000000 1.397049 1.253964 3.825493 4.671492 5.051689 2.540804 1.517493 4.989075 3.732115 6.290230 0.000000 1.495410 2.753534 6.222348 6.943391 7.480613 4.991901 3.786529 2.545465 1.528368 3.929273 2.455095 0.000000 6.365019 7.777296 11.217274 11.799669 12.524386 10.085067 8.760008 2.580229 3.959892 1.545676 7.565642 5.125692 0.000000 7.582201 9.180628 12.386989 12.905957 13.724704 11.339664 9.949120 3.958684 5.149745 2.574977 8.859150 6.467692 1.543997 0.000000 5.325758 5.059141 2.248680 1.099737 2.246110 2.698231 3.336576 8.958120 7.559209 10.017763 4.501164 6.639007 11.408874 12.521064 0.000000 6.083260 6.120627 2.214848 1.094294 2.279198 3.430650 3.922413 9.810354 8.312927 10.754629 5.375929 7.536168 12.226265 13.243440 1.851957 0.000000 7.048088 6.249286 2.210237 2.278353 1.094218 3.427358 4.655406 10.867261 9.467860 12.029793 5.940309 8.377015 13.413077 14.595239 3.168872 2.624909 0.000000 6.368743 5.210944 2.245908 2.246550 1.099240 2.696997 4.146047 10.064011 8.769454 11.327330 5.140123 7.547487 12.627122 13.891679 2.520913 3.169351 1.849990 0.000000 4.040651 2.905698 2.184252 2.684746 2.701046 1.116688 2.187232 7.629162 6.384164 8.921765 2.805801 5.127970 10.187285 11.476706 2.435469 3.719708 3.740466 2.469086 0.000000 4.096347 2.758141 2.110726 3.410372 2.959215 1.104178 2.174115 7.686557 6.462337 9.010979 2.770538 5.154272 10.259924 11.572675 3.693654 4.284144 3.661310 2.984599 1.788001 0.000000 2.565709 3.229882 2.742610 3.083889 4.007682 2.195711 1.105712 6.279135 4.802870 7.298690 2.150585 4.012934 8.735581 9.833239 2.919792 3.541909 4.883547 4.404266 2.558705 3.102528 0.000000 2.707901 3.123787 2.649489 3.692784 4.143421 2.168976 1.106993 6.401731 4.961242 7.461413 2.145071 4.097930 8.873077 9.998312 3.992399 4.092820 4.780237 4.670590 3.097895 2.523202 1.765061 0.000000 4.143129 5.230265 8.900869 9.454757 10.092746 7.652496 6.477029 1.110064 2.185845 2.178977 5.159250 2.779619 2.806469 4.245241 8.984785 10.021685 11.043682 10.072343 7.605286 7.844172 6.502751 6.826945 0.000000 4.141045 5.224072 8.893024 9.682039 10.195761 7.681962 6.461281 1.110009 2.185708 2.179022 5.151750 2.777025 2.807338 4.246393 9.403218 10.216818 11.046235 10.266863 7.861652 7.695289 6.693567 6.553048 1.776605 0.000000 2.647346 4.642342 7.251974 7.651316 8.535531 6.267505 4.868373 2.187195 1.107087 2.816211 3.975852 2.162294 4.258134 5.279395 7.242286 8.028529 9.442283 8.729743 6.374036 6.715653 4.607204 5.117412 2.542423 3.102543 0.000000 2.645932 4.637958 7.244000 7.932110 8.658979 6.305488 4.849126 2.187060 1.107052 2.814547 3.968323 2.161171 4.257459 5.278453 7.757180 8.272118 9.446984 8.955685 6.680215 6.543229 4.874344 4.746996 3.102563 2.543448 1.778290 0.000000 5.120614 6.937995 9.821421 10.217848 11.121658 8.828131 7.422476 2.181118 2.802014 1.109989 6.445546 4.221591 2.179989 2.801335 9.789221 10.543521 12.018709 11.306677 8.924157 9.203561 7.178030 7.572332 2.535382 3.095361 2.587527 3.136664 0.000000 5.119619 6.933545 9.815172 10.429381 11.215987 8.854345 7.409543 2.180818 2.802522 1.109994 6.440079 4.220164 2.180007 2.802405 10.175369 10.730195 12.021896 11.480885 9.144097 9.077581 7.352231 7.327375 3.095138 2.534318 3.140314 2.586263 1.775920 0.000000 2.122841 2.700166 6.450998 7.053545 7.564298 5.123556 4.119210 2.836615 2.201129 4.276185 2.716113 1.106069 5.309372 6.710532 6.603606 7.740174 8.532400 7.485171 5.018414 5.317599 4.288408 4.674343 2.615899 3.162795 2.538917 3.101990 4.466273 4.806979 0.000000 2.123060 2.696580 6.444414 7.361294 7.706805 5.173081 4.098716 2.834939 2.200089 4.272931 2.708157 1.106057 5.306673 6.707376 7.170195 7.996024 8.540160 7.751989 5.407314 5.099803 4.577839 4.264899 3.165270 2.611266 3.102102 2.536266 4.805359 4.460136 1.790103 0.000000 6.553587 7.777212 11.381699 11.903003 12.613942 10.182959 8.936169 2.806191 4.246925 2.178575 7.674548 5.241948 1.109241 2.181531 11.425374 12.391995 13.551678 12.629090 10.164876 10.373921 8.893336 9.180169 2.575027 3.128855 4.447796 4.789297 2.534018 3.093865 5.190904 5.486348 0.000000 6.553396 7.774082 11.376891 12.085469 12.697749 10.206342 8.926020 2.806617 4.247747 2.178644 7.670651 5.241518 1.109198 2.182083 11.758210 12.551532 13.555106 12.785873 10.359077 10.263133 9.034913 8.979846 3.128130 2.576479 4.790618 4.448889 3.093884 2.533651 5.487398 5.187704 1.774711 0.000000 7.698189 9.410602 12.423195 12.991983 13.814409 11.450359 10.013780 4.282586 5.308124 2.842339 9.006570 6.687002 2.198491 1.106455 12.690183 13.267477 14.631396 14.058576 11.691020 11.664830 9.916185 9.941347 4.810994 4.470231 5.500925 5.203028 3.163958 2.616765 7.096702 6.864316 3.108275 2.548642 0.000000 7.697266 9.411982 12.426522 12.820296 13.735799 11.428234 10.021784 4.281294 5.306457 2.841552 9.008756 6.686211 2.198029 1.106425 12.379413 13.114709 14.627077 13.914065 11.517032 11.761836 9.785517 10.122731 4.467888 4.810866 5.202270 5.497823 2.614759 3.164880 6.867403 7.092969 2.547372 3.108321 1.785744 0.000000 8.518460 9.980988 13.354543 13.895723 14.676187 12.259577 10.904270 4.777900 6.090707 3.538388 9.751466 7.321594 2.203904 1.105482 13.492440 14.267815 15.558283 14.801248 12.365142 12.450443 10.825546 10.975663 4.932833 4.934295 6.268925 6.268455 3.817774 3.818729 7.490603 7.487844 2.529037 2.529716 1.787024 1.787104 0.000000 2.9868471 0.1366367 0.1325704 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= 168 168 168 168 169 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 6407 LenP2D= 20447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.26D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 168 168 168 168 168 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -635.707339170607 -635.830561038713 -0.123221868106 -635.939646443075 -0.109085404362 -635.200412536210 0.739233906865 -635.987607814064 -0.787195277853 -636.059026259993 -0.071418445930 -636.063508717290 -0.004482457297 -636.063756065675 -0.000247348385 -636.063782080925 -0.000026015250 -636.063755976143 0.000026104782 -636.063755517917 0.000000458226 -636.063756170764 -0.000000652847 -636.063756177447 -0.000000006683 -636.063756195851 -0.000000018404 -636.063756196570 -0.000000000719 -636.063756196584 -0.000000000014 -636.063756196588 -0.000000000004 -636.063756197 17 6.339140458579e+02 -3.191635273960e+03 1.067004129584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 939524096 MDV= 800734390 LenX= 800734390 LenY= 800700825 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.52549737e-01 -2.86429192e-01 4.05054338e-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 8 8 7 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 0.011770946 -0.020549851 -0.005709677 -0.004426038 0.043038575 0.011378697 -0.022218611 0.001401159 -0.022594756 0.013463892 -0.021599615 0.017784908 0.028634458 0.003571370 0.002541542 -0.018957189 0.009934968 -0.015456143 0.001218508 0.005249099 0.001611264 -0.000832479 -0.000549367 -0.000589635 0.002582732 -0.002705790 -0.000447631 0.004081526 0.003483590 0.000662024 0.021870159 -0.035897561 -0.010738918 -0.031761788 0.009137844 0.003275956 0.002846908 -0.003163642 -0.000203746 -0.005741160 0.001575023 0.000135452 -0.005231162 0.002522205 0.009051863 0.001669928 -0.008796762 0.001624286 0.007802634 0.000661422 -0.004151776 0.000002688 0.009249219 0.004777567 0.001916258 0.003244006 0.010220683 0.000169243 0.003669456 -0.004160969 -0.000384011 -0.008096083 0.000635794 -0.000056866 -0.006160633 -0.003054965 -0.000352249 0.004258368 0.007157405 -0.000821759 0.006962363 -0.004516456 0.000617245 -0.004773471 0.005211185 0.000426538 -0.001652850 -0.006866592 -0.000135731 -0.006619741 0.004715779 -0.000232402 -0.004232750 -0.006975807 0.000009217 0.005865413 0.005548932 -0.000280044 0.007774753 -0.001966585 0.001060823 0.004930698 0.006564892 0.000173794 0.006695592 -0.004539759 -0.000942930 -0.004104756 -0.006040808 -0.000081376 -0.005660439 0.004517638 -0.007861704 0.001338185 0.000598359 0.043038575 0.010081180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -636.078322620894 -636.078363241428 -0.000040620534 -636.078363231331 0.000000010096 -636.078363310458 -0.000000079127 -636.078363507949 -0.000000197491 -636.078363540631 -0.000000032682 -636.078363540811 -0.000000000180 -636.078363540833 -0.000000000023 -636.078363541 8 6.328783572804e+02 -3.159491515694e+03 1.051723653158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 939524096 MDV= 800734390 LenX= 800734390 LenY= 800700825 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= 16653 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 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 -18.800394 -18.757184 -14.001289 -10.025151 -9.950589 -9.924481 -9.924218 -9.923761 -9.910300 -9.898168 -9.896522 -9.890869 -9.890781 -9.881104 -1.002255 -0.925128 -0.879204 -0.736191 -0.721100 -0.698112 -0.653480 -0.623216 -0.579414 -0.554641 -0.534366 -0.526703 -0.517308 -0.495181 -0.454251 -0.446021 -0.439103 -0.425161 -0.412322 -0.403431 -0.400622 -0.379976 -0.374423 -0.359729 -0.352883 -0.347752 -0.346137 -0.332441 -0.321291 -0.314684 -0.306928 -0.298814 -0.289469 -0.287848 -0.286234 -0.278328 -0.277671 -0.274965 -0.252690 -0.223836 -0.186589 -0.041980 0.051139 0.060032 0.070566 0.081016 0.085787 0.092997 0.097354 0.099825 0.107944 0.119320 0.139094 0.139973 0.141114 0.142653 0.149123 0.156914 0.159524 0.162114 0.167309 0.173725 0.177176 0.184585 0.189897 0.198202 0.201975 0.207693 0.211474 0.220154 0.224024 0.224853 0.231902 0.240209 0.244164 0.251311 0.258003 0.260271 0.266429 0.277037 0.277456 0.293289 0.300462 0.308771 0.309675 0.317996 0.319055 0.326871 0.332495 0.341902 0.354948 0.366856 0.368783 0.379286 0.386105 0.401062 0.405521 0.427528 0.433876 0.451047 0.459722 0.465302 0.484789 0.486682 0.497703 0.516219 0.523774 0.544074 0.545590 0.568975 0.641359 0.653031 0.699389 0.708712 0.782855 0.809447 0.820181 0.836596 0.841607 0.845683 0.887995 0.897361 0.899164 0.914602 0.935262 0.951686 0.965777 0.980422 0.992337 0.994863 1.001208 1.016018 1.072405 1.079579 1.082635 1.090352 1.101799 1.116464 1.136370 1.145582 1.153154 1.169225 1.179202 1.182592 1.191775 1.220115 1.230731 1.248345 1.342932 1.378897 1.484251 1.504074 1.653866 1.748926 22.392962 22.465744 22.481798 22.548104 22.560100 22.594209 22.598150 22.638254 22.658512 22.666554 22.675597 31.507666 41.510698 41.546572 29.115620 29.117173 22.048705 15.957434 15.958899 15.958545 15.957700 15.957217 15.955128 15.957196 15.958325 15.959187 15.958069 15.957723 2.485533 2.812512 1.727941 1.398220 1.455400 1.428837 1.528284 1.580829 1.570818 1.367334 1.530222 1.336105 1.251237 1.727201 1.262492 1.014001 1.004120 1.107538 1.178774 1.974838 1.237196 1.228469 1.137728 1.225370 1.288580 1.336757 1.386095 1.077930 1.113348 1.365819 1.376562 1.847312 1.126110 1.513805 1.213835 1.488141 1.019959 1.540313 2.246182 2.418992 1.691518 2.258029 2.099648 1.345310 1.525362 1.137776 0.945273 1.262088 1.358497 1.150789 1.122592 1.239419 1.254618 1.239099 1.128620 1.388945 1.026329 1.431296 1.270786 1.180235 1.271035 1.296961 0.846888 1.394611 1.124871 1.340570 1.807077 1.161484 1.319159 1.184368 1.536997 1.470947 1.519150 1.625566 1.370967 1.535873 1.489703 1.363385 1.529347 1.260777 1.405052 1.218181 1.072338 1.253127 1.421976 1.601396 1.435027 1.547910 1.517534 1.892283 1.795964 2.357852 1.579125 2.317917 1.842471 1.619010 1.800794 2.419874 2.287847 2.597522 1.689757 1.567569 2.416124 2.745717 2.660517 2.727623 2.230255 1.356911 1.879569 1.860942 2.332919 2.218926 2.241938 2.372434 2.344618 2.412998 2.385233 2.690574 3.040826 2.644528 2.861011 3.013490 2.979673 2.887515 3.050656 2.887894 3.048480 2.943698 2.413570 3.061674 3.046619 2.761189 2.486268 2.570355 2.572836 2.612277 2.624813 2.678564 2.584770 2.551851 2.579891 2.677328 2.593324 2.563240 2.811333 2.782052 2.754384 2.905533 2.756063 3.432843 2.850855 3.539903 5.042757 5.268806 57.405192 57.408750 57.412167 57.409620 57.405939 57.379276 57.405663 57.392661 57.382848 57.380020 57.370448 80.072446 105.850321 105.841260 6.328783572804D+02 PT1996.500S 2017-04-29T11:03:40.000+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 O O N 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 -0.222159 -0.221582 -0.038110 -0.460802 -0.441523 -0.416229 -0.529539 -0.370025 -0.405339 -0.354973 0.237526 -0.292980 -0.369038 -0.698668 0.224969 0.247002 0.247240 0.226235 0.192199 0.249434 0.245130 0.262983 0.193376 0.194698 0.212125 0.214447 0.192270 0.195084 0.219360 0.220187 0.200425 0.202401 0.212466 0.212310 0.219099 0.00000 -9.92448 -9.92422 -9.92376 -9.91030 -9.89817 -9.89652 -9.89087 -9.89078 -9.88110 -1.00226 -0.92513 -0.87920 -0.73619 -0.72110 -0.69811 -0.65348 -0.62322 -0.57941 -0.55464 -0.53437 -0.52670 -0.51731 -0.49518 -0.45425 -0.44602 -0.43910 -0.42516 -0.41232 -0.40343 -0.40062 -0.37998 -0.37442 -0.35973 -0.35288 -0.34775 -0.34614 -0.33244 -0.32129 -0.31468 -0.30693 -0.29881 -0.28947 -0.28785 -0.28623 -0.27833 -0.27767 -0.27496 -0.25269 -0.22384 -0.18659 -0.04198 0.05114 0.06003 0.07057 0.08102 0.08579 0.09300 0.09735 0.09982 0.10794 0.11932 0.13909 0.13997 0.14111 0.14265 0.14912 0.15691 0.15952 0.16211 0.16731 0.17373 0.17718 0.18459 0.18990 0.19820 0.20198 0.20769 0.21147 0.22015 0.22402 0.22485 0.23190 0.24021 0.24416 0.25131 0.25800 0.26027 0.26643 0.27704 0.27746 0.29329 0.30046 0.30877 0.30967 0.31800 0.31906 0.32687 0.33250 0.34190 0.35495 0.36686 0.36878 0.37929 0.38611 0.40106 0.40552 0.42753 0.43388 0.45105 0.45972 0.46530 0.48479 0.48668 0.49770 0.51622 0.52377 0.54407 0.54559 0.56898 0.64136 0.65303 0.69939 0.70871 0.78285 0.80945 0.82018 0.83660 0.84161 0.84568 0.88800 0.89736 0.89916 0.91460 0.93526 0.95169 0.96578 0.98042 0.99234 0.99486 1.00121 1.01602 1.07241 1.07958 1.08263 1.09035 1.10180 1.11646 1.13637 1.14558 1.15315 1.16922 1.17920 1.18259 1.19178 1.22012 1.23073 1.24835 1.34293 1.37890 1.48425 1.50407 1.65387 1.74893 22.39296 22.46574 22.48180 22.54810 22.56010 22.59421 22.59815 22.63825 22.65851 22.66655 22.67560 31.50767 41.51070 41.54657 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 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0.06276 -0.00484 -0.03208 -0.06060 0.04399 0.00884 0.00776 -0.04774 -0.07977 0.03957 0.06747 -0.00594 -0.00191 0.00017 -0.00143 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85925 0.95227 0.89930 0.97433 1.18359 1.25396 0.15340 0.39173 0.46200 1.13254 0.85916 0.97619 0.85804 1.31118 1.05059 1.01446 0.45034 0.21416 0.38103 1.15984 0.83030 0.87546 0.83098 0.87283 0.95117 1.07061 0.04717 0.16427 0.28876 1.17430 0.81434 0.74914 0.59631 0.88518 0.89669 0.85975 0.16065 0.14485 0.13866 1.17430 0.81434 0.74875 0.59558 0.83941 0.90893 0.89438 0.11603 0.15040 0.17062 1.17436 0.81424 0.73724 0.63137 0.81187 0.87209 0.93970 0.05091 0.10988 0.25488 1.17422 0.81414 0.72638 0.64523 0.85223 0.90074 0.94171 0.07961 0.15719 0.22126 1.17430 0.81425 0.72319 0.62004 0.85421 0.88174 0.91756 0.05363 0.14053 0.18496 1.17427 0.81422 0.72454 0.61677 0.85532 0.88205 0.93173 0.05597 0.12694 0.20795 1.17432 0.81424 0.72520 0.61218 0.85747 0.87672 0.91583 0.03826 0.13681 0.19777 1.17468 0.81397 0.80738 0.25216 0.84829 0.86163 0.71519 0.03868 0.06303 0.16742 1.17444 0.81414 0.74772 0.62247 0.72766 0.87600 0.97113 0.02617 0.10503 0.21843 1.17431 0.81428 0.72444 0.60753 0.85266 0.88010 0.91668 0.05208 0.13755 0.19503 1.17426 0.81436 0.72495 0.68464 0.88890 0.89397 0.91645 0.17675 0.18814 0.23163 0.51222 0.27342 0.51497 0.24501 0.51494 0.24458 0.51236 0.27131 0.51127 0.30369 0.51296 0.23484 0.50661 0.24676 0.50300 0.23334 0.51310 0.29619 0.51308 0.29569 0.51204 0.27759 0.51195 0.27666 0.51333 0.29681 0.51329 0.29628 0.51304 0.26271 0.51293 0.26211 0.51401 0.29057 0.51400 0.29016 0.51083 0.27872 0.51086 0.27899 0.51125 0.27194 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 O O N 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 -0.262272 -0.247688 -0.091403 -0.419875 -0.412744 -0.396545 -0.512712 -0.364411 -0.389769 -0.348799 0.257563 -0.283179 -0.354673 -0.694060 0.214359 0.240012 0.240472 0.216326 0.185038 0.252199 0.246637 0.263663 0.190709 0.191233 0.210374 0.211390 0.189858 0.190427 0.224245 0.224960 0.195422 0.195835 0.210448 0.210148 0.216809 0.00000 -4.02779753e-01 -4.28087339e-01 4.90993108e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0238 -1.0881 1.2480 1.9467 -76.8141 -92.7412 -86.1463 -2.6446 6.1973 -1.8101 8.4197 -7.5073 -0.9124 -2.6446 6.1973 -1.8101 86.4703 -17.0460 0.7176 12.2922 9.6239 27.0417 5.7523 2.4272 0.2439 -4.3139 -9938.1916 -493.8608 -182.7593 -24.3971 86.6342 -63.2723 7.8767 2.8916 14.2869 -1778.9392 -1772.3555 -103.0917 -9.0725 1.6074 5.7942 0 -636.0783635 9.087E-9 1.781E-5 6.259864,-5.5815067,-0.6783573,-1.9661738,4.6075415,-1.3457591 C01 [X(C11H21N1O2)] -0.4027798 -0.4280873 0.4909931 @ 0.000090922 -0.000011629 0.000003573 0.000008103 0.000019585 -0.000002142 0.000018026 0.000014884 0.000046962 0.000001391 0.000017011 -0.000025491 -0.000050469 -0.000011004 0.000003758 -0.000004976 -0.000010585 -0.000030482 0.000047410 -0.000026162 -0.000008559 0.000002426 0.000003714 -0.000001760 0.000009330 -0.000006934 -0.000001492 0.000001274 -0.000003122 0.000002407 -0.000074179 -0.000022781 -0.000006041 -0.000066633 0.000040759 -0.000004201 0.000007173 0.000009257 0.000003754 -0.000009435 -0.000008707 0.000001185 0.000001197 -0.000005021 0.000005074 0.000004892 -0.000003144 0.000010100 0.000003384 -0.000001661 -0.000005893 0.000018603 0.000005410 -0.000008514 -0.000001106 0.000004116 -0.000003535 -0.000004480 0.000001563 -0.000006630 -0.000006249 0.000004709 0.000007745 -0.000006473 -0.000000467 0.000003231 -0.000001010 0.000001895 -0.000001057 -0.000000534 -0.000002068 -0.000003411 -0.000000513 0.000001994 0.000005003 -0.000000444 -0.000003211 0.000003026 0.000000980 0.000001010 0.000005478 0.000000735 -0.000002514 0.000003359 0.000004006 -0.000003692 -0.000002639 0.000005199 -0.000003584 -0.000004230 -0.000000437 0.000004546 -0.000001991 -0.000000606 -0.000003753 -0.000002437 -0.000000839 -0.000001985 0.000006058 0.000002245 0.000001991 0.000006212 0.000001087 -0.000000418 0.000003579 178.12319999999994 AuxInfo=1/0/N:14,13,10,8,9,7,6,4,5,12,11,3,2,1/E:(8,9)/CRV:11.3,13.1/rA:35OO1NCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;;s8;s8;s1s2s7;s1s9;s10;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000025335 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,10,8,9,7,6,4,5,12,11,3,2,1/E:(8,9)/CRV:11.3,13.1/rA:35OO1NCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;;s8;s8;s1s2s7;s1s9;s10;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14092.inp" -scrdir="/scratch/" chk=000025335-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 000025335 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 16 16 14 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 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 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 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 (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| 0.000146 0.000038 0.091948 0.029026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.032210e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 838.8111415698 182 420 182 55 55 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 35 35 35 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,10,8,9,7,6,4,5,12,11,3,2,1/E:(8,9)/CRV:11.3,13.1/rA:35OO1NCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;;s8;s8;s1s2s7;s1s9;s10;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330578 0.000000 4.855514 4.344993 0.000000 5.550268 5.268909 1.511379 0.000000 6.176092 5.355098 1.507051 1.522118 0.000000 3.762022 2.886991 1.489133 2.539404 2.536238 0.000000 2.397055 2.476837 2.459021 3.307325 3.818325 1.537232 0.000000 3.830768 5.223910 8.683571 9.318525 9.974674 7.515528 6.225340 0.000000 2.433011 4.248089 7.265775 7.872088 8.594561 6.190825 4.813745 1.546922 0.000000 5.007475 6.671267 9.823361 10.376192 11.157874 8.764962 7.379382 1.545425 2.574792 0.000000 1.397048 1.253964 3.825494 4.671492 5.051689 2.540804 1.517494 4.989074 3.732114 6.290229 0.000000 1.495410 2.753534 6.222348 6.943391 7.480613 4.991901 3.786529 2.545465 1.528368 3.929273 2.455095 0.000000 6.365019 7.777297 11.217274 11.799670 12.524386 10.085067 8.760009 2.580229 3.959892 1.545677 7.565642 5.125693 0.000000 7.582201 9.180628 12.386989 12.905958 13.724704 11.339664 9.949120 3.958685 5.149745 2.574978 8.859149 6.467693 1.543997 0.000000 5.325758 5.059141 2.248680 1.099737 2.246110 2.698231 3.336576 8.958120 7.559209 10.017763 4.501164 6.639007 11.408875 12.521064 0.000000 6.083260 6.120627 2.214848 1.094293 2.279197 3.430650 3.922412 9.810354 8.312927 10.754628 5.375929 7.536168 12.226265 13.243441 1.851958 0.000000 7.048088 6.249286 2.210237 2.278353 1.094218 3.427358 4.655405 10.867260 9.467860 12.029792 5.940309 8.377015 13.413077 14.595239 3.168872 2.624909 0.000000 6.368743 5.210944 2.245908 2.246550 1.099239 2.696997 4.146046 10.064010 8.769454 11.327330 5.140123 7.547487 12.627122 13.891679 2.520913 3.169351 1.849989 0.000000 4.040651 2.905698 2.184252 2.684746 2.701046 1.116688 2.187232 7.629161 6.384164 8.921765 2.805801 5.127969 10.187285 11.476706 2.435469 3.719708 3.740466 2.469086 0.000000 4.096347 2.758141 2.110727 3.410373 2.959216 1.104178 2.174115 7.686557 6.462336 9.010978 2.770539 5.154272 10.259924 11.572675 3.693655 4.284145 3.661310 2.984599 1.788001 0.000000 2.565709 3.229881 2.742609 3.083889 4.007682 2.195710 1.105711 6.279134 4.802870 7.298690 2.150585 4.012934 8.735582 9.833240 2.919792 3.541909 4.883546 4.404266 2.558705 3.102528 0.000000 2.707902 3.123787 2.649489 3.692784 4.143421 2.168976 1.106993 6.401731 4.961242 7.461413 2.145072 4.097931 8.873078 9.998312 3.992399 4.092820 4.780237 4.670589 3.097895 2.523202 1.765061 0.000000 4.143129 5.230265 8.900869 9.454757 10.092746 7.652495 6.477029 1.110064 2.185845 2.178976 5.159249 2.779619 2.806470 4.245242 8.984785 10.021685 11.043681 10.072342 7.605285 7.844171 6.502751 6.826945 0.000000 4.141045 5.224072 8.893024 9.682039 10.195761 7.681962 6.461281 1.110009 2.185707 2.179023 5.151749 2.777025 2.807339 4.246393 9.403218 10.216818 11.046234 10.266862 7.861652 7.695289 6.693567 6.553048 1.776605 0.000000 2.647346 4.642342 7.251974 7.651317 8.535530 6.267505 4.868373 2.187194 1.107087 2.816210 3.975852 2.162294 4.258134 5.279395 7.242287 8.028529 9.442283 8.729743 6.374035 6.715653 4.607204 5.117412 2.542423 3.102543 0.000000 2.645933 4.637958 7.244000 7.932110 8.658980 6.305488 4.849126 2.187060 1.107052 2.814547 3.968323 2.161171 4.257459 5.278453 7.757181 8.272118 9.446984 8.955685 6.680215 6.543229 4.874345 4.746996 3.102563 2.543448 1.778290 0.000000 5.120614 6.937995 9.821421 10.217849 11.121659 8.828131 7.422476 2.181118 2.802014 1.109988 6.445545 4.221591 2.179989 2.801334 9.789221 10.543522 12.018709 11.306677 8.924158 9.203562 7.178031 7.572333 2.535382 3.095361 2.587527 3.136665 0.000000 5.119619 6.933545 9.815172 10.429381 11.215987 8.854345 7.409543 2.180818 2.802522 1.109994 6.440078 4.220164 2.180007 2.802405 10.175369 10.730195 12.021896 11.480885 9.144097 9.077581 7.352231 7.327375 3.095139 2.534318 3.140314 2.586262 1.775921 0.000000 2.122841 2.700166 6.450998 7.053545 7.564299 5.123556 4.119210 2.836615 2.201128 4.276185 2.716113 1.106069 5.309372 6.710532 6.603607 7.740174 8.532400 7.485171 5.018414 5.317599 4.288408 4.674343 2.615898 3.162795 2.538917 3.101990 4.466273 4.806979 0.000000 2.123061 2.696580 6.444415 7.361294 7.706806 5.173081 4.098717 2.834939 2.200089 4.272931 2.708157 1.106058 5.306673 6.707376 7.170195 7.996025 8.540161 7.751989 5.407315 5.099803 4.577839 4.264899 3.165270 2.611265 3.102102 2.536266 4.805359 4.460135 1.790103 0.000000 6.553588 7.777213 11.381700 11.903003 12.613942 10.182959 8.936169 2.806192 4.246925 2.178575 7.674548 5.241948 1.109241 2.181531 11.425374 12.391995 13.551679 12.629090 10.164876 10.373922 8.893337 9.180170 2.575028 3.128855 4.447796 4.789298 2.534017 3.093865 5.190904 5.486348 0.000000 6.553396 7.774082 11.376891 12.085469 12.697749 10.206342 8.926020 2.806617 4.247747 2.178644 7.670650 5.241518 1.109198 2.182084 11.758210 12.551532 13.555105 12.785872 10.359076 10.263133 9.034913 8.979846 3.128129 2.576479 4.790618 4.448888 3.093884 2.533651 5.487397 5.187703 1.774710 0.000000 7.698189 9.410602 12.423195 12.991983 13.814409 11.450358 10.013780 4.282586 5.308124 2.842339 9.006569 6.687002 2.198491 1.106455 12.690183 13.267477 14.631395 14.058576 11.691020 11.664830 9.916186 9.941347 4.810995 4.470231 5.500925 5.203027 3.163958 2.616766 7.096701 6.864316 3.108274 2.548642 0.000000 7.697267 9.411983 12.426522 12.820296 13.735800 11.428234 10.021785 4.281294 5.306458 2.841553 9.008756 6.686212 2.198029 1.106424 12.379414 13.114709 14.627077 13.914065 11.517033 11.761837 9.785518 10.122732 4.467888 4.810867 5.202270 5.497824 2.614759 3.164881 6.867404 7.092969 2.547372 3.108321 1.785743 0.000000 8.518460 9.980988 13.354543 13.895723 14.676187 12.259576 10.904270 4.777900 6.090708 3.538388 9.751466 7.321594 2.203904 1.105482 13.492440 14.267815 15.558283 14.801248 12.365142 12.450442 10.825547 10.975663 4.932833 4.934295 6.268925 6.268455 3.817774 3.818729 7.490602 7.487844 2.529036 2.529716 1.787024 1.787104 0.000000 C11H21NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,10,8,9,7,6,4,5,12,11,3,2,1/E:(8,9)/CRV:11.3,13.1/rA:35OO1NCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;;s8;s8;s1s2s7;s1s9;s10;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9868472 0.1366367 0.1325704 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= 8001 NPrTT= 39697 LenC2= 6407 LenP2D= 20447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.26D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 167 167 167 167 167 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -635.740369711979 -635.852024696437 -0.111654984458 -635.918715256652 -0.066690560216 -635.406192037945 0.512523218707 -636.034042537645 -0.627850499700 -636.075066873409 -0.041024335764 -636.078150068119 -0.003083194711 -636.078278665848 -0.000128597729 -636.078291692266 -0.000013026418 -636.078313540631 -0.000021848365 -636.078313319471 0.000000221160 -636.078313703348 -0.000000383877 -636.078313728432 -0.000000025084 -636.078313760801 -0.000000032369 -636.078313761039 -0.000000000238 -636.078313761048 -0.000000000009 -636.078313761 16 6.328785468531e+02 -3.159491733777e+03 1.051723731593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854167. IVT= 120484 IEndB= 120484 NGot= 939524096 MDV= 800734082 LenX= 800734082 LenY= 800700517 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= 16653 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743968. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.99D-15 1.00D-09 XBig12= 1.32D+02 3.90D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.99D-15 1.00D-09 XBig12= 4.13D+01 1.52D+00. 105 vectors produced by pass 2 Test12= 6.99D-15 1.00D-09 XBig12= 1.26D-01 4.06D-02. 104 vectors produced by pass 3 Test12= 6.99D-15 1.00D-09 XBig12= 4.52D-05 6.07D-04. 43 vectors produced by pass 4 Test12= 6.99D-15 1.00D-09 XBig12= 2.50D-09 3.63D-06. 3 vectors produced by pass 5 Test12= 6.99D-15 1.00D-09 XBig12= 1.06D-13 3.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.73D-15 Solved reduced A of dimension 465 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.232 1.063 119.946 0.074 0.752 101.235 215.576 7.257 218.072 0.812 4.253 175.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1337.700S 2017-04-29T11:09:35.000+02:00 -18.80039 -18.75719 -14.00129 -10.02515 -9.95059 -9.92448 -9.92422 -9.92376 -9.91030 -9.89816 -9.89652 -9.89086 -9.89078 -9.88110 -1.00226 -0.92513 -0.87920 -0.73619 -0.72110 -0.69811 -0.65348 -0.62321 -0.57941 -0.55464 -0.53436 -0.52670 -0.51731 -0.49518 -0.45425 -0.44602 -0.43910 -0.42516 -0.41232 -0.40343 -0.40062 -0.37997 -0.37442 -0.35973 -0.35288 -0.34775 -0.34614 -0.33244 -0.32129 -0.31468 -0.30693 -0.29881 -0.28947 -0.28785 -0.28623 -0.27833 -0.27767 -0.27497 -0.25269 -0.22384 -0.18659 -0.04198 0.05114 0.06003 0.07056 0.08102 0.08579 0.09300 0.09735 0.09982 0.10794 0.11932 0.13910 0.13997 0.14111 0.14265 0.14912 0.15691 0.15953 0.16212 0.16731 0.17373 0.17718 0.18459 0.18991 0.19820 0.20198 0.20769 0.21148 0.22016 0.22402 0.22485 0.23190 0.24021 0.24416 0.25131 0.25800 0.26027 0.26644 0.27704 0.27745 0.29329 0.30048 0.30878 0.30968 0.31800 0.31905 0.32688 0.33249 0.34191 0.35495 0.36684 0.36879 0.37929 0.38611 0.40107 0.40552 0.42753 0.43386 0.45105 0.45973 0.46531 0.48479 0.48668 0.49770 0.51622 0.52377 0.54408 0.54558 0.56897 0.64136 0.65302 0.69940 0.70872 0.78286 0.80945 0.82018 0.83658 0.84160 0.84569 0.88800 0.89736 0.89917 0.91461 0.93527 0.95170 0.96579 0.98042 0.99234 0.99487 1.00122 1.01602 1.07241 1.07958 1.08263 1.09035 1.10180 1.11646 1.13637 1.14558 1.15316 1.16923 1.17920 1.18260 1.19178 1.22012 1.23073 1.24835 1.34294 1.37890 1.48425 1.50408 1.65386 1.74893 22.39296 22.46575 22.48181 22.54811 22.56010 22.59421 22.59816 22.63826 22.65851 22.66656 22.67561 31.50766 41.51070 41.54657 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 O O N 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 -0.262275 -0.247680 -0.091434 -0.419943 -0.412695 -0.396365 -0.512726 -0.364418 -0.389694 -0.348824 0.257529 -0.283195 -0.354605 -0.694056 0.214377 0.240016 0.240471 0.216315 0.184987 0.252157 0.246634 0.263656 0.190711 0.191228 0.210355 0.211375 0.189855 0.190431 0.224241 0.224961 0.195413 0.195819 0.210443 0.210136 0.216799 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 O O N C C C C C C C C C C C -0.262275 -0.247680 -0.091434 0.034450 0.044090 0.040780 -0.002436 0.017521 0.032036 0.031463 0.257529 0.166007 0.036627 -0.056678 0.00000 -4.04230346e-01 -4.69575339e-01 4.50229764e-01 1.81232091e+02 1.06315534e+00 1.19945647e+02 7.37122085e-02 7.51813607e-01 1.01234714e+02 -23.1467 -12.8470 -4.2086 -0.0009 -0.0006 0.0007 4.0637 26.2896 34.9302 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.5435 25.6101 34.8262 35.6082 58.3377 67.7576 89.0338 110.1599 120.6877 128.6108 166.2349 184.6912 188.0579 225.4974 251.5734 279.3555 341.2496 380.0992 420.2151 440.4917 508.9628 557.8778 658.3310 725.6267 730.3140 745.4516 785.1998 792.6564 811.0809 818.9749 875.2538 881.3182 889.0698 935.3471 973.7063 985.1496 990.1747 1010.6377 1049.8160 1055.0044 1062.1965 1070.7863 1079.3504 1083.8889 1087.4398 1121.0753 1126.7010 1132.5433 1145.5456 1148.3322 1189.0499 1195.1389 1237.5094 1242.2288 1259.3951 1273.3763 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