Gaussian 09 GINC-KIMIK2107 CBGUSER 000130440 EM64L-G09RevD.01 18-Jul-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 253.14840319999985 0 1 AuxInfo=1/0/N:11,14,19,16,10,9,13,17,12,18,15,1,8,7,6,5,4,3,2/CRV:3.3,4.3,8.3,10.3,11.3,14.2,15.2,16.2/rA:33FOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s4;;s9s10;s2s9;s1s10s12;s3s10;s4s6;s4s5;s5s15;s7s8s17;s6s7;s9;s10;s11;s11;s12;s13;s14;s14;s2;s16;s3;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32505.inp" -scrdir="/scratch/" chk=000130440.chk nprocshared=8 mem=21GB #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 000130440 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 19 16 16 14 14 14 14 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 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 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 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 16 17 19 13 12 28 14 30 9 15 16 16 17 15 19 18 19 18 32 33 11 12 20 11 13 14 21 22 23 13 24 25 26 27 17 29 18 31 1.3646 1.4162 0.9724 1.4155 0.9724 1.4607 1.3652 1.3692 1.3167 1.3723 1.3415 1.3509 1.3548 1.355 1.4056 1.011 1.011 1.545 1.5347 1.0985 1.5425 1.5267 1.5263 1.0967 1.0972 1.0955 1.5211 1.0948 1.0929 1.0949 1.0939 1.3858 1.0816 1.3912 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 9 9 15 16 15 18 18 18 32 4 4 4 11 11 12 11 11 11 13 13 14 9 9 9 10 10 22 2 2 2 9 9 13 1 1 1 10 10 12 3 3 3 10 10 26 4 4 6 4 4 5 5 5 15 7 7 8 6 6 7 2 3 4 4 4 5 6 7 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 16 16 16 17 17 17 18 18 18 19 19 19 28 30 15 16 16 17 19 19 32 33 33 11 12 20 12 20 20 13 14 21 14 21 21 10 22 23 22 23 23 9 13 24 13 24 24 10 12 25 12 25 25 10 26 27 26 27 27 6 17 17 5 29 29 15 18 18 8 17 17 7 31 31 108.0818 107.7526 126.833 126.0103 107.1567 104.8536 110.4656 117.5111 120.3494 119.2304 120.4201 114.3831 114.0459 105.9201 105.2272 108.1148 108.9749 104.1265 111.6815 109.8928 112.3202 109.5318 109.1849 106.474 108.8364 113.3427 109.6274 111.9738 106.5463 112.0953 110.4833 108.2634 102.7097 112.3082 110.942 107.9381 108.5815 107.5031 103.9288 115.3817 113.2473 108.5142 108.449 108.3527 111.1053 112.373 107.9418 127.6207 105.1529 127.2263 112.1157 122.6213 125.2628 110.7211 132.3983 116.8807 120.2015 119.0931 120.7053 128.8231 115.6588 115.5181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 30 30 30 15 15 15 16 16 16 9 9 16 16 9 9 15 15 17 17 16 16 19 19 15 15 19 19 18 18 32 32 33 33 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 13 13 13 14 14 14 21 21 21 11 11 11 14 14 14 21 21 21 11 11 11 13 13 13 21 21 21 2 2 2 9 9 9 24 24 24 4 4 6 6 5 5 15 15 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 12 12 12 14 14 14 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 9 13 24 10 26 27 11 12 20 11 12 20 6 17 6 17 5 29 5 29 4 29 15 18 4 17 7 31 8 17 6 31 7 17 7 17 10 22 23 10 22 23 10 22 23 2 13 24 2 13 24 2 13 24 9 22 23 9 22 23 9 22 23 1 12 25 1 12 25 1 12 25 3 26 27 3 26 27 3 26 27 1 10 25 1 10 25 1 10 25 5 18 5 18 7 8 7 8 -59.0545 54.8445 176.5169 -60.8363 59.9626 176.8869 -119.1439 119.6571 -0.1791 60.8249 -60.3741 179.7897 0.0214 -179.9766 -179.9522 0.0498 179.9743 -0.1533 -0.0519 179.8205 0.0298 -179.8386 0.0032 179.9806 179.9998 -0.0026 0.0029 -179.9952 179.926 -0.0289 0.0131 -179.9888 -179.9296 0.0245 -0.0254 179.9287 -136.3325 105.5692 -12.7867 -10.386 -128.4843 113.1599 105.9481 -12.1501 -130.506 -82.9807 158.4177 39.1704 150.8645 32.2628 -86.9844 35.1209 -83.4807 157.272 -15.4548 102.1208 -139.8489 105.9781 -136.4463 -18.4159 -132.6937 -15.118 102.9123 -79.299 35.8749 160.4699 159.6939 -85.1322 39.4628 38.1898 153.3637 -82.0413 179.5306 60.3882 -60.673 -63.9092 176.9484 55.8871 57.7929 -61.3494 177.5893 -47.4314 -162.1489 71.8928 72.2959 -42.4216 -168.38 -167.5081 77.7744 -48.184 -0.0338 179.9849 179.9682 -0.0131 -179.9474 0.098 0.0289 -179.9257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8987 LenP2D= 29663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.18D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00361 0.00466 0.00660 0.00921 0.01426 0.01522 0.01619 0.01620 0.01918 0.02027 0.02183 0.02219 0.02249 0.02282 0.02313 0.02351 0.02368 0.02543 0.03816 0.04008 0.04247 0.04759 0.04869 0.04983 0.05101 0.05206 0.05385 0.05702 0.05842 0.05857 0.06368 0.06874 0.07073 0.07448 0.08881 0.10529 0.11772 0.12336 0.14129 0.14640 0.15414 0.15967 0.15984 0.16000 0.16002 0.16041 0.16837 0.18692 0.20246 0.22127 0.23434 0.23570 0.24344 0.24989 0.24997 0.25087 0.25424 0.25833 0.26432 0.27387 0.29248 0.29658 0.29966 0.33628 0.33943 0.34024 0.34166 0.34235 0.34332 0.34412 0.34622 0.35408 0.35792 0.36278 0.36938 0.41425 0.43070 0.44497 0.45301 0.45700 0.45813 0.45816 0.46709 0.50186 0.50781 0.51753 0.52866 0.53034 0.53335 0.54630 0.56574 0.60764 RFO step: Lambda=-8.42701082D-08. 1 2 0.00080452 0.00000066 0.00000060 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.80965 2.73399 1.87645 2.77167 1.87192 2.76843 2.64612 2.65449 2.54515 2.66080 2.57709 2.58329 2.60001 2.58806 2.58683 1.92301 1.92341 2.93458 2.94527 2.09162 2.95984 2.91929 2.91936 2.09140 2.08202 2.09333 2.91322 2.09043 2.07949 2.09856 2.08707 2.68353 2.05566 2.69565 2.06743 1.88470 1.91036 2.17346 2.25594 1.85335 1.81430 1.94710 2.06745 2.09325 2.07627 2.11353 2.00546 1.99559 1.84133 1.80290 1.92295 1.89472 1.84958 1.95620 1.92894 1.95537 1.87394 1.89807 1.83147 1.95204 1.91543 1.96664 1.92492 1.87373 2.01439 2.00059 1.83243 1.78361 1.92285 1.91042 1.89676 1.84279 1.84424 1.85839 1.99746 2.01570 1.96613 1.94407 1.81981 1.91191 1.93401 1.88482 2.23211 1.84057 2.21048 1.97832 2.13858 2.16628 1.93821 2.31460 2.03037 2.07432 2.07424 2.13462 2.23671 2.02856 2.01791 -1.26172 0.80409 2.90093 -1.12369 1.03274 3.06123 -2.10573 2.09646 0.01590 1.07196 -1.00904 -3.08960 0.03032 -3.11817 -3.14037 -0.00568 3.11708 -0.02142 0.00645 -3.13205 -0.00417 3.13427 0.00032 -3.13682 3.13822 0.00492 -0.00041 3.14000 3.14139 -0.00052 -0.00163 3.14113 -3.13173 0.01020 -0.00736 3.13457 -2.76683 1.37885 -0.69872 -0.58142 -2.71893 1.48669 1.43974 -0.69776 -2.77533 -1.18272 2.91748 0.88833 2.90868 0.72570 -1.30345 0.86751 -1.31548 2.93855 0.21287 2.34088 -1.84882 2.35083 -1.80434 0.28915 -1.81207 0.31595 2.40944 -1.73509 0.24254 2.49164 2.40960 -1.89594 0.35315 0.32676 2.30440 -1.72969 -3.09867 1.01032 -1.06749 -1.02201 3.08698 1.00917 1.04659 -1.12760 3.07777 -0.77652 -2.79090 1.25385 1.41555 -0.59883 -2.83726 -2.82951 1.43930 -0.79914 0.00347 3.14141 3.13827 -0.00698 3.14125 -0.00068 0.00429 -3.13764 0.00005 -0.00006 -0.00003 -0.00008 -0.00003 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00001 -0.00005 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00004 -0.00006 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00001 0.00014 0.00018 0.00010 0.00019 0.00023 0.00015 0.00045 0.00046 0.00050 0.00057 0.00058 0.00062 0.00066 0.00067 0.00071 -0.00044 -0.00034 -0.00046 -0.00055 -0.00045 -0.00057 -0.00060 -0.00050 -0.00062 -0.00004 -0.00016 -0.00012 0.00002 -0.00010 -0.00006 -0.00004 -0.00017 -0.00012 0.00016 0.00012 0.00016 0.00014 0.00011 0.00015 0.00016 0.00013 0.00016 -0.00014 -0.00010 -0.00005 0.00000 0.00001 0.00018 -0.00005 0.00012 0.00024 -0.00011 -0.00006 -0.00010 -0.00005 -0.00011 -0.00006 -0.00017 -0.00010 -0.00006 -0.00008 0.00000 -0.00007 -0.00003 0.00005 -0.00001 -0.00002 -0.00014 0.00001 -0.00001 0.00004 -0.00005 -0.00014 0.00000 0.00000 0.00003 0.00001 -0.00005 -0.00001 -0.00002 -0.00004 0.00001 0.00000 -0.00014 -0.00002 -0.00012 -0.00009 0.00009 -0.00019 0.00009 0.00004 0.00001 -0.00002 -0.00006 0.00000 0.00006 -0.00008 0.00008 0.00018 -0.00004 -0.00006 -0.00010 -0.00013 0.00013 -0.00006 0.00012 -0.00011 0.00004 0.00002 0.00009 0.00005 0.00001 -0.00016 0.00000 0.00001 -0.00010 0.00008 -0.00010 0.00000 0.00011 -0.00018 -0.00012 -0.00013 0.00013 0.00020 0.00006 -0.00012 -0.00003 -0.00003 0.00008 0.00005 0.00004 0.00010 -0.00007 -0.00003 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00001 -0.00004 0.00005 0.00020 0.00000 0.00014 0.00314 0.00314 0.00317 -0.00100 -0.00095 -0.00099 -0.00071 -0.00066 -0.00070 0.00032 0.00037 0.00008 0.00013 -0.00040 -0.00033 -0.00015 -0.00008 0.00010 0.00003 -0.00001 -0.00011 -0.00004 -0.00010 0.00021 -0.00047 0.00007 0.00018 -0.00026 0.00042 -0.00002 -0.00013 0.00009 -0.00001 -0.00040 -0.00048 -0.00056 -0.00037 -0.00044 -0.00053 -0.00054 -0.00061 -0.00069 -0.00013 0.00006 -0.00002 -0.00006 0.00013 0.00005 0.00008 0.00026 0.00019 0.00042 0.00054 0.00043 0.00055 0.00068 0.00057 0.00065 0.00078 0.00067 -0.00014 -0.00030 0.00003 -0.00029 -0.00045 -0.00012 -0.00034 -0.00050 -0.00017 -0.00060 -0.00054 -0.00067 -0.00059 -0.00053 -0.00067 -0.00063 -0.00057 -0.00071 0.00001 0.00022 -0.00020 -0.00010 0.00010 -0.00031 -0.00011 0.00010 -0.00032 -0.00008 0.00000 -0.00003 0.00005 0.00001 0.00012 -0.00009 0.00002 2.80989 2.73389 1.87638 2.77157 1.87187 2.76831 2.64605 2.65432 2.54504 2.66073 2.57701 2.58329 2.59994 2.58802 2.58688 1.92300 1.92339 2.93445 2.94528 2.09161 2.95989 2.91924 2.91921 2.09140 2.08202 2.09335 2.91323 2.09038 2.07947 2.09854 2.08703 2.68354 2.05566 2.69552 2.06741 1.88459 1.91027 2.17356 2.25575 1.85344 1.81434 1.94711 2.06744 2.09319 2.07627 2.11360 2.00539 1.99567 1.84151 1.80286 1.92289 1.89462 1.84945 1.95633 1.92887 1.95549 1.87384 1.89811 1.83148 1.95213 1.91547 1.96665 1.92477 1.87372 2.01440 2.00050 1.83251 1.78351 1.92285 1.91053 1.89657 1.84267 1.84411 1.85852 1.99766 2.01576 1.96601 1.94405 1.81978 1.91199 1.93406 1.88486 2.23221 1.84050 2.21045 1.97829 2.13862 2.16627 1.93819 2.31461 2.03038 2.07434 2.07427 2.13457 2.23670 2.02852 2.01796 -1.26152 0.80409 2.90107 -1.12055 1.03589 3.06439 -2.10672 2.09551 0.01491 1.07125 -1.00970 -3.09030 0.03064 -3.11781 -3.14029 -0.00555 3.11668 -0.02175 0.00630 -3.13213 -0.00407 3.13430 0.00031 -3.13693 3.13818 0.00482 -0.00021 3.13953 3.14147 -0.00035 -0.00189 3.14155 -3.13175 0.01007 -0.00727 3.13455 -2.76723 1.37837 -0.69928 -0.58179 -2.71937 1.48616 1.43921 -0.69837 -2.77602 -1.18285 2.91753 0.88831 2.90863 0.72583 -1.30340 0.86758 -1.31522 2.93874 0.21328 2.34142 -1.84838 2.35138 -1.80366 0.28972 -1.81142 0.31672 2.41010 -1.73524 0.24224 2.49166 2.40931 -1.89639 0.35303 0.32643 2.30391 -1.72986 -3.09926 1.00979 -1.06816 -1.02260 3.08645 1.00850 1.04597 -1.12817 3.07707 -0.77651 -2.79068 1.25365 1.41545 -0.59872 -2.83758 -2.82962 1.43939 -0.79946 0.00339 3.14141 3.13824 -0.00693 3.14126 -0.00056 0.00420 -3.13762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000015 0.005354 0.000804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.564408e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 16 17 19 13 12 28 14 30 9 15 16 16 17 15 19 18 19 18 32 33 11 12 20 11 13 14 21 22 23 13 24 25 26 27 17 29 18 31 1.4868 1.4468 0.993 1.4667 0.9906 1.465 1.4003 1.4047 1.3468 1.408 1.3637 1.367 1.3759 1.3695 1.3689 1.0176 1.0178 1.5529 1.5586 1.1068 1.5663 1.5448 1.5449 1.1067 1.1018 1.1077 1.5416 1.1062 1.1004 1.1105 1.1044 1.4201 1.0878 1.4265 1.094 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 14 9 9 15 16 15 18 18 18 32 4 4 4 11 11 12 11 11 11 13 13 14 9 9 9 10 10 22 2 2 2 9 9 13 1 1 1 10 10 12 3 3 3 10 10 26 4 4 6 4 4 5 5 5 15 7 7 8 6 6 7 2 3 4 4 4 5 6 7 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 16 16 16 17 17 17 18 18 18 19 19 19 28 30 15 16 16 17 19 19 32 33 33 11 12 20 12 20 20 13 14 21 14 21 21 10 22 23 22 23 23 9 13 24 13 24 24 10 12 25 12 25 25 10 26 27 26 27 27 6 17 17 5 29 29 15 18 18 8 17 17 7 31 31 107.9855 109.4553 124.5303 129.2557 106.1893 103.9518 111.5607 118.4564 119.9343 118.9616 121.0966 114.9047 114.3387 105.5004 103.2985 110.177 108.5595 105.9729 112.0819 110.52 112.0346 107.3691 108.7515 104.9352 111.8434 109.7458 112.6803 110.2901 107.3567 115.416 114.6254 104.9904 102.1934 110.1711 109.4592 108.6763 105.5839 105.6672 106.478 114.446 115.4911 112.651 111.3872 104.2673 109.5443 110.8108 107.992 127.8906 105.4569 126.6513 113.3496 122.5314 124.1187 111.0513 132.6168 116.3315 118.85 118.845 122.305 128.1542 116.228 115.6177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 28 28 28 30 30 30 15 15 15 16 16 16 9 9 16 16 9 9 15 15 17 17 16 16 19 19 15 15 19 19 18 18 32 32 33 33 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 13 13 13 14 14 14 21 21 21 11 11 11 14 14 14 21 21 21 11 11 11 13 13 13 21 21 21 2 2 2 9 9 9 24 24 24 4 4 6 6 5 5 15 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 12 12 12 14 14 14 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 9 13 24 10 26 27 11 12 20 11 12 20 6 17 6 17 5 29 5 29 4 29 15 18 4 17 7 31 8 17 6 31 7 17 7 17 10 22 23 10 22 23 10 22 23 2 13 24 2 13 24 2 13 24 9 22 23 9 22 23 9 22 23 1 12 25 1 12 25 1 12 25 3 26 27 3 26 27 3 26 27 1 10 25 1 10 25 1 10 25 5 18 5 18 7 8 7 -72.2913 46.0711 166.211 -64.383 59.1719 175.3955 -120.6492 120.1183 0.9112 61.4188 -57.8137 -177.0208 1.7374 -178.6582 -179.9299 -0.3255 178.5957 -1.2271 0.3696 -179.4532 -0.2391 179.5804 0.0186 -179.7264 179.8067 0.282 -0.0237 179.909 179.9885 -0.03 -0.0934 179.9735 -179.435 0.5842 -0.4217 179.5975 -158.5277 79.0022 -40.0338 -33.313 -155.7831 85.1809 82.4913 -39.9788 -159.0148 -67.765 167.1592 50.8973 166.6553 41.5795 -74.6824 49.7044 -75.3715 168.3667 12.1963 134.1223 -105.9295 134.6926 -103.3813 16.5668 -103.8237 18.1024 138.0505 -99.4136 13.8968 142.7602 138.06 -108.6296 20.2338 18.7222 132.0325 -99.104 -177.5405 57.8873 -61.1626 -58.5569 176.871 57.8211 59.9655 -64.6067 176.3434 -44.4912 -159.9067 71.8404 81.1051 -34.3103 -162.5632 -162.1189 82.4656 -45.7873 0.1988 179.9894 179.8097 -0.3998 179.9802 -0.039 0.2458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.14840319999985 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13089 0.86140 1.01675 0.91977 1.41225 1.16167 1.38010 0.49146 0.34574 0.46805 1.13225 0.85950 0.94127 0.90577 1.33337 0.97398 1.16663 0.51358 0.18498 0.39715 1.13226 0.85956 0.94335 0.88887 0.98689 1.32758 1.15880 0.21609 0.50587 0.38487 1.15913 0.83096 0.83216 0.69045 0.99444 1.01091 1.11957 0.08505 0.04862 0.37854 1.15969 0.83036 0.88088 0.74273 0.94989 1.09490 0.90564 -0.04351 0.24488 0.28309 1.15970 0.83035 0.88593 0.71976 1.01988 1.02493 0.90937 0.04995 0.13918 0.28464 1.15967 0.83043 0.88321 0.71124 1.13908 0.92327 0.89814 0.26499 -0.05169 0.27407 1.15907 0.83136 0.81927 0.74430 0.97486 0.99557 1.17577 0.19517 0.21822 0.50901 1.17427 0.81406 0.73218 0.56311 0.80544 0.92867 0.89450 -0.01431 0.18772 0.05340 1.17427 0.81404 0.72899 0.56070 0.88910 0.88146 0.88257 0.15343 0.03961 0.08880 1.17422 0.81417 0.71994 0.65275 0.85599 0.93084 0.90396 0.06391 0.23246 0.18008 1.17434 0.81402 0.74369 0.53077 0.88072 0.85345 0.86015 0.04125 0.18327 0.12411 1.17437 0.81395 0.75914 0.51354 0.96680 0.67912 0.91783 0.14103 -0.00191 0.08623 1.17434 0.81421 0.74421 0.60918 0.75927 0.91619 0.94409 0.08096 0.11132 0.24529 1.17418 0.81398 0.77148 0.21445 0.86463 0.92640 0.85519 0.00959 0.06039 0.19110 1.17429 0.81417 0.77617 0.42118 0.93842 0.84246 0.83620 0.15233 0.12733 0.20412 1.17409 0.81394 0.75656 0.31737 0.94001 0.87341 0.88542 -0.03875 0.15717 0.22967 1.17439 0.81405 0.77711 0.25434 0.91087 0.86494 0.78322 0.15695 -0.03043 0.15441 1.17441 0.81421 0.78217 0.46210 0.86085 0.94198 0.77567 0.20396 0.17129 0.20583 0.51399 0.17185 0.51924 0.21773 0.51721 0.22187 0.51700 0.23892 0.52091 0.20321 0.51932 0.21383 0.52228 0.26103 0.52208 0.25899 0.49121 0.15625 0.51814 0.20880 0.49752 0.15883 0.52093 0.23152 0.49037 0.17030 0.49176 0.18263 2.4102 -2.4243 -2.8169 4.4296 -102.3489 -113.2847 -114.3528 6.2542 -13.4776 0.7365 7.6466 -3.2893 -4.3573 6.2542 -13.4776 0.7365 -47.3465 21.7780 -14.2631 -29.6473 -43.8179 -32.3669 5.6632 -5.0746 -0.1514 17.7781 -5301.3389 -1116.2257 -495.0770 425.5588 -367.4239 41.1920 14.7100 -10.0579 -20.3170 -1182.3031 -1044.1194 -273.0771 41.7581 -14.2056 -11.3810 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 0 253.14840319999985 AuxInfo=1/0/N:11,14,19,16,10,9,13,17,12,18,15,1,8,7,6,5,4,3,2/CRV:3.3,4.3,8.3,10.3,11.3,14.2,15.2,16.2/rA:33FOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s4;;s9s10;s2s9;s1s10s12;s3s10;s4s6;s4s5;s5s15;s7s8s17;s6s7;s9;s10;s11;s11;s12;s13;s14;s14;s2;s16;s3;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.750422 0.000000 3.922168 5.401222 0.000000 4.360313 3.148930 6.059967 0.000000 6.573260 4.816653 7.811163 2.299302 0.000000 5.111381 4.238471 7.817206 2.483162 3.647783 0.000000 7.501640 6.133914 10.019653 4.099982 3.779841 2.461215 0.000000 8.788322 6.990671 10.688931 4.692618 3.113763 4.240953 2.363143 0.000000 2.975071 2.541223 4.835142 1.464988 3.719084 3.071202 5.205364 6.107799 0.000000 2.463341 3.775393 2.506599 3.797564 5.815460 5.344169 7.587225 8.456562 2.473564 0.000000 3.310164 3.777496 3.891817 2.544363 4.485717 4.207600 6.277614 7.046856 1.552915 1.566281 0.000000 2.412192 1.446767 4.274659 2.541130 4.448365 4.220307 6.265087 7.011853 1.558569 2.472660 2.440113 0.000000 1.486803 2.515631 3.015411 3.763515 5.812309 5.222667 7.480718 8.397420 2.412604 1.544820 2.484227 1.541611 0.000000 3.714552 4.826592 1.466705 4.822296 6.505175 6.691325 8.792282 9.375206 3.716257 1.544857 2.580520 3.485785 2.561980 0.000000 5.152099 3.877345 7.332253 1.400266 2.331435 1.363736 2.720985 3.698129 2.536245 4.953064 3.668086 3.661606 4.874713 6.109490 0.000000 5.422438 3.870253 6.468702 1.404695 1.346833 3.577120 4.516497 4.361133 2.593012 4.521796 3.278412 3.245187 4.538439 5.181905 2.242928 0.000000 6.423842 4.799396 8.269089 2.244376 1.408034 2.487654 2.412793 2.448642 3.666120 6.018800 4.650726 4.625933 5.967408 6.981695 1.420062 2.170478 0.000000 7.522453 5.894663 9.627313 3.576627 2.595633 2.872803 1.375868 1.368893 4.916450 7.307289 5.928144 5.903087 7.233566 8.343376 2.418358 3.582906 1.426478 0.000000 6.411680 5.383947 9.178344 3.616479 4.101883 1.367018 1.369541 3.606274 4.410390 6.701340 5.510613 5.513977 6.575031 8.028238 2.258027 4.438377 2.717011 2.358889 0.000000 2.721635 2.728562 5.342617 2.058631 4.329346 2.553150 4.939588 6.253087 1.106839 2.902867 2.195986 2.179996 2.752220 4.357779 2.556056 3.414445 3.914504 4.951648 3.914629 0.000000 2.410435 4.403164 2.754817 4.481311 6.614635 5.600065 7.947912 9.053141 3.100375 1.106719 2.212085 3.277123 2.152224 2.170400 5.456236 5.381617 6.642209 7.836522 6.934602 3.165706 0.000000 3.846406 4.619512 4.497223 2.991346 4.856491 4.124804 6.169453 7.104856 2.213275 2.235596 1.101756 3.400646 3.343562 3.220365 3.803123 3.828827 4.823988 5.959958 5.346962 2.448290 2.400953 0.000000 4.222977 4.273954 4.029031 2.683937 4.133097 4.744033 6.523149 6.920129 2.191114 2.209898 1.107741 2.888983 3.126567 2.585424 3.925699 2.913153 4.607168 5.952956 5.963331 3.085485 3.037050 1.780205 0.000000 3.363951 2.035866 4.285931 2.753606 4.187419 4.852695 6.633537 7.008004 2.200421 2.896847 2.794689 1.106206 2.176344 3.456883 4.019650 2.945494 4.693372 6.049564 6.078269 3.093243 3.895740 3.863152 2.812693 0.000000 2.074886 2.959087 2.619321 4.666994 6.549077 6.242972 8.443402 9.242159 3.419191 2.237048 3.403479 2.246699 1.100417 2.649054 5.832107 5.257313 6.837066 8.131957 7.579413 3.825331 2.808155 4.306209 3.845283 2.512315 0.000000 4.545886 5.728184 2.138317 5.194997 6.755620 7.003202 9.024754 9.563793 4.215730 2.183498 2.804066 4.326557 3.516845 1.110512 6.422625 5.498816 7.239003 8.567388 8.295168 4.829722 2.532871 3.124459 2.649973 4.296596 3.736349 0.000000 4.195787 4.673890 2.041914 4.657680 6.057618 6.802957 8.736606 9.064767 3.773765 2.195155 2.847433 3.352062 2.806433 1.104430 6.029762 4.740294 6.726763 8.135208 8.109327 4.620823 3.095378 3.687918 2.501833 2.975581 2.744751 1.791839 0.000000 2.264718 0.992973 5.571378 3.613141 5.476045 4.188467 6.245748 7.406194 2.816443 3.888060 4.025176 1.991559 2.599809 5.107404 4.146795 4.571330 5.241697 6.221811 5.325839 2.616530 4.277305 4.719247 4.727543 2.855454 3.112232 5.995077 5.155036 0.000000 5.506324 4.038438 5.925500 2.190876 2.154267 4.577465 5.598592 5.267422 2.924857 4.318093 3.270112 3.226440 4.383162 4.669765 3.283405 1.087809 3.226972 4.615123 5.509995 3.935938 5.301372 3.993342 2.630894 2.601578 4.931267 5.000164 4.046313 4.850086 0.000000 3.946493 5.862268 0.990576 6.499298 8.388917 8.023245 10.312292 11.154602 5.185707 2.733721 4.181645 4.775144 3.371766 2.024918 7.685942 7.059083 8.722033 10.032704 9.380654 5.520183 2.567813 4.588764 4.490694 4.974284 3.105835 2.408072 2.879428 5.878389 6.618616 0.000000 6.757134 5.987122 9.766032 4.543570 5.195106 2.094652 2.090025 4.451757 5.128469 7.279976 6.194521 6.206149 7.133807 8.684698 3.254469 5.478875 3.810627 3.326218 1.094036 4.444799 7.370275 5.933583 6.767333 6.886601 8.148774 8.947569 8.867458 5.762817 6.535823 9.878311 0.000000 9.030827 7.122310 10.618370 4.796873 2.828318 4.850716 3.287831 1.017616 6.257534 8.517407 7.111366 7.066251 8.480208 9.292947 4.055207 4.167321 2.658850 2.073560 4.427738 6.572849 9.208850 7.257881 6.832920 6.902945 9.257761 9.470341 8.876574 7.656942 4.927449 11.155384 5.351552 0.000000 9.563561 7.794146 11.622883 5.591017 4.127951 4.795380 2.545154 1.017823 6.967164 9.341253 7.930562 7.895072 9.268356 10.313449 4.482093 5.356182 3.358564 2.063774 3.907079 7.009157 9.883080 7.922748 7.858031 7.949742 10.134645 10.490908 10.040034 8.140908 6.280099 12.056451 4.560700 1.772400 0.000000 0.9086180 0.1816831 0.1695926 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= 211 211 212 212 212 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 10153 NPrTT= 52444 LenC2= 8897 LenP2D= 29162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.19D-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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -950.174611821082 -950.200033095102 -0.025421274021 -950.393131888016 -0.193098792914 -950.402395446684 -0.009263558667 -950.428814052245 -0.026418605561 -950.431571413422 -0.002757361177 -950.431772225548 -0.000200812126 -950.431795762393 -0.000023536844 -950.431798354636 -0.000002592244 -950.431757074438 0.000041280198 -950.431757290337 -0.000000215899 -950.431757370356 -0.000000080018 -950.431757540948 -0.000000170592 -950.431757547970 -0.000000007023 -950.431757548634 -0.000000000664 -950.431757548756 -0.000000000122 -950.431757548769 -0.000000000012 -950.431757549 17 9.476880604113e+02 -5.207617568531e+03 1.817526552608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 2818572288 MDV= 2533483793 LenX= 2533483793 LenY= 2533435828 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. 9.48233691e-01 -9.53801670e-01 -1.10823779e+00 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 9 8 8 7 7 7 7 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 0.001522606 0.071033039 -0.023499012 -0.012003570 -0.001319112 0.031540805 0.023380908 -0.009488408 0.028396284 0.036058247 0.012779154 -0.004144392 -0.018325188 -0.036529627 0.011328799 0.003443375 0.014178458 -0.004851426 -0.013285982 0.001576935 -0.000298120 0.016867703 0.024101392 -0.008039424 -0.008348555 -0.004601797 -0.009134836 -0.007065967 -0.005446312 -0.005390284 -0.002066213 0.003567114 -0.011477029 0.000370379 0.004984120 -0.004655592 0.010023503 -0.064625123 0.016707179 -0.009276079 0.004570680 -0.010348013 0.009230187 0.015872997 -0.004030434 0.018341377 -0.014539334 0.004654364 -0.007750502 -0.009308080 0.002857641 -0.041732969 -0.031261366 0.010533812 -0.005558676 0.016906898 -0.005385244 -0.002884451 0.004476878 0.001608536 0.006650813 0.001044800 -0.003003153 -0.001739768 0.000369921 -0.004554448 -0.003008998 -0.005532426 0.000492364 -0.000739243 -0.001775992 0.004780136 0.004764771 -0.005226181 0.003836021 -0.008520645 -0.005213464 -0.009738238 -0.001359383 -0.002050826 0.006658153 0.001211948 0.016064281 -0.006175215 0.002770344 -0.003414963 0.000947223 0.013009657 0.004387247 -0.008551557 -0.003036503 0.006070066 -0.001824823 0.004404160 -0.004382924 0.001436483 -0.005347286 0.002731954 -0.000676559 0.071033039 0.015407561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -950.460956646730 -950.460963278189 -0.000006631459 -950.460962982867 0.000000295322 -950.460963428680 -0.000000445812 -950.460963428503 0.000000000176 -950.460963435847 -0.000000007344 -950.460963436120 -0.000000000273 -950.460963436144 -0.000000000024 -950.460963436165 -0.000000000021 -950.460963436 9 9.462531542602e+02 -5.134809763339e+03 1.782278082765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 2818572288 MDV= 2533483793 LenX= 2533483793 LenY= 2533435828 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. (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 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 -24.263190 -18.781461 -18.774452 -14.071573 -14.024739 -14.008336 -14.002169 -13.995444 -9.995104 -9.991304 -9.978143 -9.975130 -9.973914 -9.971326 -9.966843 -9.960549 -9.938746 -9.937375 -9.930011 -1.079515 -0.961334 -0.949066 -0.947547 -0.903009 -0.862311 -0.836171 -0.795986 -0.784336 -0.706598 -0.695847 -0.673298 -0.624262 -0.611621 -0.594141 -0.586635 -0.544823 -0.538826 -0.521199 -0.507671 -0.485193 -0.474870 -0.471893 -0.457688 -0.439670 -0.433532 -0.426092 -0.425388 -0.410541 -0.406723 -0.395391 -0.387058 -0.379332 -0.373018 -0.371635 -0.355138 -0.340461 -0.334191 -0.319710 -0.315618 -0.303709 -0.293402 -0.291059 -0.259974 -0.258406 -0.245053 -0.242037 -0.232688 -0.228361 -0.203113 -0.198358 -0.063009 -0.036932 -0.014500 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1.190165 1.201542 1.228225 1.254382 1.293141 1.319848 1.326903 1.415167 1.445824 1.474475 1.506868 1.572108 1.628648 1.738579 1.982348 22.347524 22.406221 22.464100 22.495750 22.496786 22.551986 22.575081 22.606324 22.630747 22.653115 22.707508 31.449719 31.478570 31.520550 31.544722 31.566641 41.461866 41.515622 52.992793 37.168822 29.118902 29.117784 22.044351 22.045882 22.047311 22.046319 22.046389 15.956581 15.958646 15.958280 15.952685 15.955282 15.959607 15.957496 15.956611 15.956802 15.951122 15.956703 3.639371 1.838861 2.532755 2.496854 1.850235 1.949366 1.924340 1.948779 1.830938 1.803016 1.732396 1.692038 1.662902 1.715117 1.691280 1.666576 1.536125 1.564742 1.378431 1.503985 1.549263 1.557778 1.595786 1.728284 1.628654 1.531763 1.397640 1.475263 1.510741 1.534585 1.652294 1.401143 1.505861 1.702154 1.808567 1.513144 1.473687 1.340899 1.394718 2.824941 2.417663 2.185940 2.026154 1.971435 1.822916 1.701292 2.232942 1.914771 2.023831 1.906842 1.681945 1.775579 1.896830 2.004970 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2.943806 2.926158 2.816499 3.015057 3.181001 3.414404 3.377955 3.823499 3.483261 4.072775 3.723147 3.986563 4.645729 4.924852 6.217850 57.408964 57.417851 57.401409 57.400843 57.402720 57.410740 57.403810 57.399486 57.379340 57.375221 57.394840 80.071559 80.072273 80.069799 80.070494 80.068908 105.851542 105.847531 135.437062 9.462531542602D+02 PT3016.200S 2017-07-18T01:13:18.000+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 F O O N N N N 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 -0.188087 -0.408483 -0.404142 -0.149837 -0.048547 -0.023684 -0.032391 -0.622594 -0.139044 -0.212963 -0.528328 -0.205787 -0.050091 -0.399045 0.118611 -0.286679 -0.108894 0.140158 -0.392474 0.314159 0.263035 0.260919 0.244080 0.275877 0.266854 0.216693 0.218937 0.352540 0.273066 0.343649 0.247547 0.339334 0.325612 0.00000 -14.00834 -14.00217 -13.99544 -9.99510 -9.99130 -9.97814 -9.97513 -9.97391 -9.97133 -9.96684 -9.96055 -9.93875 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0.05659 -0.47130 -0.77566 -1.05665 0.05213 -0.07636 -0.00543 0.47983 0.11756 0.11205 0.03677 -0.30860 -0.32445 -0.38204 0.09554 -0.12759 0.26017 0.44643 -0.37143 0.27978 -0.08042 0.06575 -0.00417 0.15301 -0.22299 0.23648 0.09594 0.26295 -0.40169 -0.09326 0.00319 0.01179 0.00760 -0.01788 -0.01373 -0.03277 -0.01803 -0.01287 0.02384 0.06359 0.00599 0.01216 -0.00135 -0.02583 -0.01890 0.01288 -0.00032 -0.00322 0.01142 -0.00021 0.00008 0.00144 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13100 0.86136 1.02052 0.93170 1.40718 1.10337 1.39740 0.50629 0.37840 0.50275 1.13234 0.85944 0.94756 0.90883 1.30523 0.98390 1.15346 0.50679 0.20341 0.41018 1.13236 0.85948 0.94825 0.90424 1.03443 1.23275 1.16728 0.30820 0.43810 0.40160 1.15920 0.83097 0.82912 0.71620 0.98013 1.00401 1.10467 0.09521 0.09854 0.35775 1.15983 0.83025 0.88809 0.78096 0.95014 1.03893 0.90969 0.00424 0.23894 0.28622 1.15974 0.83034 0.88587 0.73574 1.03590 0.98348 0.91320 0.10354 0.12634 0.27568 1.15972 0.83040 0.88368 0.72804 1.11688 0.92182 0.90028 0.24937 0.01610 0.25819 1.15905 0.83135 0.82083 0.73875 0.97452 1.02330 1.15813 0.19348 0.24231 0.46889 1.17432 0.81408 0.72998 0.58622 0.78957 0.92953 0.88883 -0.00928 0.15941 0.05334 1.17431 0.81409 0.72698 0.56760 0.86800 0.88823 0.87470 0.06301 0.08819 0.06123 1.17427 0.81420 0.72045 0.66137 0.84452 0.90539 0.91751 0.06833 0.18683 0.23361 1.17442 0.81405 0.74149 0.54262 0.86126 0.86029 0.83668 0.04027 0.19380 0.09837 1.17457 0.81390 0.75820 0.59176 0.95709 0.61195 0.92050 0.13832 0.02134 0.08898 1.17443 0.81421 0.74242 0.63788 0.72578 0.89493 0.95808 0.07024 0.12266 0.26615 1.17428 0.81406 0.76890 0.25520 0.85351 0.89641 0.84655 0.01258 0.04522 0.18065 1.17438 0.81421 0.77747 0.42644 0.90838 0.83987 0.82646 0.13015 0.13770 0.20292 1.17419 0.81401 0.75173 0.38004 0.92102 0.85424 0.87119 -0.01957 0.13382 0.22731 1.17442 0.81407 0.77844 0.24941 0.89845 0.86083 0.78852 0.12142 0.00592 0.14430 1.17447 0.81423 0.78216 0.47141 0.84258 0.92448 0.78640 0.20007 0.16511 0.20448 0.50807 0.19243 0.51128 0.22204 0.51375 0.23219 0.51355 0.25787 0.51557 0.24190 0.51294 0.22400 0.51452 0.26952 0.51578 0.26401 0.47895 0.16355 0.51415 0.21905 0.48810 0.16958 0.51575 0.24130 0.48709 0.16973 0.48682 0.18071 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 F O O N N N N 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 -0.239959 -0.411133 -0.426697 -0.175806 -0.087298 -0.049823 -0.064488 -0.610615 -0.115987 -0.126349 -0.526475 -0.163256 -0.076618 -0.406769 0.152637 -0.238003 -0.107994 0.164241 -0.365399 0.299501 0.266680 0.254053 0.228581 0.242527 0.263064 0.215959 0.220205 0.357497 0.266803 0.342320 0.242956 0.343179 0.332464 0.00000 7.05043220e-01 -1.07156944e+00 -9.60472085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7920 -2.7237 -2.4413 4.0730 -102.3534 -113.2642 -113.3138 5.2167 -13.6011 -0.0260 7.2904 -3.6204 -3.6700 5.2167 -13.6011 -0.0260 -119.6558 16.3647 -19.7691 -12.5429 -27.9973 -28.3573 21.3862 -0.9728 6.2076 4.9015 -5924.4885 -990.0475 -602.9285 584.7005 -420.6124 6.9713 14.1900 4.7451 -3.9401 -1294.5721 -1094.3156 -250.6066 -18.3437 28.3386 1.4393 0 -950.4609634 2.609E-9 2.892E-5 5.4202424,-2.6916711,-2.7285714,3.8784963,-10.1121106,-0.0193264 C01 [X(C11H14F1N5O2)] 0.7050432 -1.0715694 -0.9604721 @ -0.000010982 0.000050386 -0.000024361 0.000036128 -0.000001614 -0.000043556 -0.000050986 -0.000014338 -0.000051983 -0.000066278 0.000000733 -0.000034573 0.000032588 0.000049625 -0.000020321 -0.000015886 -0.000035774 0.000011980 0.000014954 -0.000045873 0.000021513 -0.000026692 -0.000023855 0.000017216 -0.000031569 -0.000054054 0.000013975 0.000064262 -0.000018748 -0.000012579 -0.000052454 0.000034915 0.000011297 -0.000029490 0.000048466 0.000071113 0.000009327 -0.000076607 -0.000009836 0.000051894 0.000037706 0.000015051 0.000061853 0.000034783 -0.000013032 0.000007010 0.000025386 0.000000457 -0.000038143 -0.000054713 0.000042836 0.000043947 0.000049820 -0.000028193 -0.000012802 -0.000019520 -0.000019510 0.000023037 0.000002647 -0.000006681 -0.000005632 0.000008065 0.000003020 0.000000743 -0.000005035 0.000000363 0.000012445 -0.000008369 0.000009815 -0.000005511 0.000020102 -0.000007583 -0.000005028 0.000023319 0.000001674 -0.000002685 -0.000008260 0.000010371 0.000005661 0.000017476 0.000001580 -0.000012092 -0.000023813 -0.000006975 0.000002135 0.000000071 0.000003372 -0.000023239 0.000008706 0.000029827 0.000001175 -0.000010583 0.000003784 0.000014200 -0.000002436 0.000005509 0.000008111 -0.000008612 0.000004432 253.14840319999985 AuxInfo=1/0/N:11,14,19,16,10,9,13,17,12,18,15,1,8,7,6,5,4,3,2/CRV:3.3,4.3,8.3,10.3,11.3,14.2,15.2,16.2/rA:33FOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s4;;s9s10;s2s9;s1s10s12;s3s10;s4s6;s4s5;s5s15;s7s8s17;s6s7;s9;s10;s11;s11;s12;s13;s14;s14;s2;s16;s3;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000130440 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14FN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.14840319999985 0 1 AuxInfo=1/0/N:11,14,19,16,10,9,13,17,12,18,15,1,8,7,6,5,4,3,2/CRV:3.3,4.3,8.3,10.3,11.3,14.2,15.2,16.2/rA:33FOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s4;;s9s10;s2s9;s1s10s12;s3s10;s4s6;s4s5;s5s15;s7s8s17;s6s7;s9;s10;s11;s11;s12;s13;s14;s14;s2;s16;s3;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10078.inp" -scrdir="/scratch/" chk=000130440-Freq.chk nprocshared=4 mem=3GB #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 000130440 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 19 16 16 14 14 14 14 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 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 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| 0.000137 0.000038 0.099068 0.030121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.031136e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.8175601716 218 512 218 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.14840319999985 AuxInfo=1/0/N:11,14,19,16,10,9,13,17,12,18,15,1,8,7,6,5,4,3,2/CRV:3.3,4.3,8.3,10.3,11.3,14.2,15.2,16.2/rA:33FOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s4;;s9s10;s2s9;s1s10s12;s3s10;s4s6;s4s5;s5s15;s7s8s17;s6s7;s9;s10;s11;s11;s12;s13;s14;s14;s2;s16;s3;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.750422 0.000000 3.922168 5.401221 0.000000 4.360313 3.148930 6.059968 0.000000 6.573261 4.816653 7.811164 2.299302 0.000000 5.111381 4.238471 7.817206 2.483161 3.647783 0.000000 7.501640 6.133914 10.019653 4.099981 3.779840 2.461215 0.000000 8.788322 6.990671 10.688931 4.692618 3.113762 4.240953 2.363143 0.000000 2.975072 2.541222 4.835143 1.464987 3.719084 3.071202 5.205364 6.107798 0.000000 2.463342 3.775393 2.506600 3.797564 5.815459 5.344168 7.587224 8.456561 2.473564 0.000000 3.310164 3.777496 3.891818 2.544363 4.485717 4.207600 6.277614 7.046855 1.552915 1.566281 0.000000 2.412192 1.446767 4.274660 2.541130 4.448364 4.220307 6.265087 7.011853 1.558569 2.472661 2.440113 0.000000 1.486803 2.515631 3.015412 3.763515 5.812309 5.222666 7.480717 8.397419 2.412604 1.544821 2.484227 1.541611 0.000000 3.714552 4.826592 1.466706 4.822296 6.505175 6.691324 8.792282 9.375206 3.716257 1.544857 2.580520 3.485786 2.561981 0.000000 5.152099 3.877345 7.332254 1.400266 2.331435 1.363736 2.720985 3.698129 2.536245 4.953064 3.668086 3.661606 4.874713 6.109490 0.000000 5.422439 3.870254 6.468703 1.404695 1.346833 3.577120 4.516497 4.361132 2.593012 4.521796 3.278413 3.245188 4.538439 5.181905 2.242928 0.000000 6.423842 4.799396 8.269089 2.244376 1.408033 2.487654 2.412793 2.448642 3.666120 6.018799 4.650726 4.625933 5.967407 6.981695 1.420062 2.170478 0.000000 7.522453 5.894663 9.627313 3.576627 2.595633 2.872803 1.375868 1.368893 4.916450 7.307288 5.928143 5.903086 7.233566 8.343376 2.418358 3.582906 1.426478 0.000000 6.411681 5.383947 9.178345 3.616480 4.101883 1.367019 1.369540 3.606274 4.410391 6.701341 5.510614 5.513977 6.575031 8.028238 2.258027 4.438377 2.717012 2.358889 0.000000 2.721635 2.728561 5.342617 2.058631 4.329345 2.553150 4.939588 6.253086 1.106839 2.902867 2.195986 2.179995 2.752219 4.357779 2.556056 3.414445 3.914504 4.951648 3.914630 0.000000 2.410435 4.403163 2.754817 4.481310 6.614635 5.600065 7.947911 9.053140 3.100375 1.106719 2.212084 3.277123 2.152224 2.170400 5.456235 5.381617 6.642208 7.836521 6.934602 3.165706 0.000000 3.846407 4.619511 4.497223 2.991346 4.856492 4.124803 6.169453 7.104856 2.213275 2.235595 1.101755 3.400646 3.343562 3.220365 3.803123 3.828827 4.823987 5.959958 5.346963 2.448290 2.400952 0.000000 4.222977 4.273954 4.029032 2.683937 4.133096 4.744032 6.523148 6.920127 2.191114 2.209898 1.107740 2.888983 3.126566 2.585425 3.925699 2.913153 4.607167 5.952955 5.963331 3.085484 3.037049 1.780205 0.000000 3.363951 2.035866 4.285931 2.753606 4.187420 4.852695 6.633537 7.008004 2.200420 2.896846 2.794689 1.106205 2.176343 3.456883 4.019650 2.945495 4.693372 6.049564 6.078269 3.093242 3.895739 3.863152 2.812692 0.000000 2.074886 2.959088 2.619320 4.666994 6.549077 6.242972 8.443402 9.242158 3.419191 2.237048 3.403479 2.246699 1.100417 2.649054 5.832107 5.257314 6.837066 8.131957 7.579413 3.825330 2.808155 4.306209 3.845282 2.512315 0.000000 4.545887 5.728184 2.138318 5.194997 6.755621 7.003202 9.024754 9.563793 4.215730 2.183498 2.804066 4.326558 3.516845 1.110512 6.422625 5.498816 7.239003 8.567388 8.295168 4.829721 2.532871 3.124459 2.649973 4.296595 3.736348 0.000000 4.195787 4.673890 2.041914 4.657681 6.057618 6.802957 8.736607 9.064766 3.773765 2.195155 2.847434 3.352063 2.806434 1.104430 6.029763 4.740295 6.726763 8.135208 8.109327 4.620823 3.095378 3.687918 2.501833 2.975581 2.744751 1.791838 0.000000 2.264718 0.992973 5.571378 3.613140 5.476045 4.188466 6.245747 7.406194 2.816443 3.888060 4.025176 1.991559 2.599808 5.107404 4.146795 4.571331 5.241697 6.221810 5.325839 2.616530 4.277305 4.719246 4.727543 2.855454 3.112233 5.995076 5.155036 0.000000 5.506324 4.038438 5.925500 2.190877 2.154267 4.577465 5.598592 5.267422 2.924857 4.318092 3.270112 3.226440 4.383162 4.669765 3.283405 1.087809 3.226972 4.615123 5.509996 3.935938 5.301372 3.993342 2.630893 2.601577 4.931267 5.000164 4.046313 4.850085 0.000000 3.946494 5.862268 0.990575 6.499298 8.388917 8.023245 10.312292 11.154602 5.185707 2.733721 4.181646 4.775145 3.371767 2.024918 7.685942 7.059083 8.722033 10.032704 9.380655 5.520183 2.567814 4.588765 4.490695 4.974284 3.105835 2.408072 2.879428 5.878389 6.618616 0.000000 6.757134 5.987122 9.766032 4.543570 5.195106 2.094653 2.090025 4.451757 5.128469 7.279976 6.194521 6.206148 7.133807 8.684698 3.254469 5.478875 3.810627 3.326218 1.094036 4.444799 7.370275 5.933583 6.767333 6.886600 8.148774 8.947569 8.867458 5.762817 6.535824 9.878311 0.000000 9.030828 7.122310 10.618371 4.796874 2.828318 4.850716 3.287830 1.017615 6.257534 8.517406 7.111366 7.066251 8.480207 9.292947 4.055206 4.167321 2.658850 2.073559 4.427738 6.572849 9.208850 7.257881 6.832920 6.902946 9.257761 9.470341 8.876575 7.656942 4.927450 11.155385 5.351552 0.000000 9.563562 7.794146 11.622884 5.591017 4.127951 4.795381 2.545154 1.017824 6.967164 9.341253 7.930562 7.895072 9.268356 10.313449 4.482093 5.356182 3.358564 2.063774 3.907079 7.009157 9.883080 7.922748 7.858030 7.949742 10.134646 10.490909 10.040034 8.140908 6.280100 12.056451 4.560701 1.772399 0.000000 C11H14FN5O2 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 0 253.14840319999985 AuxInfo=1/0/N:11,14,19,16,10,9,13,17,12,18,15,1,8,7,6,5,4,3,2/CRV:3.3,4.3,8.3,10.3,11.3,14.2,15.2,16.2/rA:33FOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s4;;s9s10;s2s9;s1s10s12;s3s10;s4s6;s4s5;s5s15;s7s8s17;s6s7;s9;s10;s11;s11;s12;s13;s14;s14;s2;s16;s3;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9086180 0.1816831 0.1695926 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= 10153 NPrTT= 52444 LenC2= 8897 LenP2D= 29162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.19D-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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -950.219888776036 -950.225061493470 -0.005172717435 -950.417377825788 -0.192316332318 -950.422407186927 -0.005029361139 -950.457089842980 -0.034682656053 -950.460533524206 -0.003443681227 -950.460824480057 -0.000290955851 -950.460857229328 -0.000032749271 -950.460861157341 -0.000003928013 -950.460965682078 -0.000104524737 -950.460965848098 -0.000000166020 -950.460965948543 -0.000000100445 -950.460966103436 -0.000000154893 -950.460966109655 -0.000000006219 -950.460966110217 -0.000000000561 -950.460966110246 -0.000000000030 -950.460966110252 -0.000000000005 -950.460966110 17 9.462531395266e+02 -5.134809717749e+03 1.782278051941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185742. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.03D+02 1.46D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.99D+02 3.05D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 5.95D-01 6.92D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 4.91D-04 2.10D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.09D-07 3.26D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 9.73D-12 3.43D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.77D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 486 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.405 -2.873 146.262 -1.323 -18.312 106.021 378.918 7.056 297.843 -4.083 -62.872 184.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2262.800S 2017-07-18T01:28:30.000+02:00 -24.26320 -18.78146 -18.77445 -14.07157 -14.02474 -14.00833 -14.00217 -13.99544 -9.99510 -9.99130 -9.97814 -9.97513 -9.97391 -9.97133 -9.96684 -9.96055 -9.93875 -9.93737 -9.93001 -1.07952 -0.96133 -0.94907 -0.94754 -0.90301 -0.86231 -0.83617 -0.79599 -0.78434 -0.70660 -0.69585 -0.67330 -0.62426 -0.61162 -0.59414 -0.58663 -0.54482 -0.53883 -0.52120 -0.50767 -0.48519 -0.47487 -0.47189 -0.45769 -0.43967 -0.43353 -0.42609 -0.42539 -0.41054 -0.40672 -0.39539 -0.38706 -0.37933 -0.37302 -0.37164 -0.35514 -0.34046 -0.33419 -0.31971 -0.31562 -0.30371 -0.29340 -0.29106 -0.25997 -0.25841 -0.24505 -0.24204 -0.23269 -0.22836 -0.20311 -0.19836 -0.06301 -0.03693 -0.01450 -0.00972 0.01958 0.04842 0.06323 0.06661 0.07285 0.08116 0.09505 0.09644 0.10128 0.10305 0.11015 0.11702 0.12512 0.12643 0.13504 0.14248 0.14688 0.15384 0.16049 0.16606 0.17187 0.17993 0.18747 0.19589 0.20608 0.21915 0.22764 0.23271 0.23982 0.24269 0.25646 0.26662 0.27059 0.28032 0.28417 0.28836 0.29056 0.30375 0.31771 0.32300 0.32857 0.33280 0.33837 0.34256 0.35409 0.35985 0.37042 0.37749 0.38323 0.39644 0.40199 0.40881 0.41189 0.41808 0.43299 0.43894 0.44682 0.45727 0.47238 0.48024 0.49866 0.50750 0.50962 0.51659 0.53424 0.55344 0.55816 0.57189 0.59183 0.60193 0.61213 0.62130 0.63718 0.64349 0.66282 0.67522 0.68355 0.69375 0.70845 0.73506 0.74622 0.75747 0.79257 0.80891 0.82766 0.82862 0.83217 0.84109 0.85754 0.86067 0.89250 0.91057 0.93443 0.94836 0.95267 0.96004 0.97687 0.99216 1.01155 1.02491 1.03038 1.04596 1.04907 1.07113 1.08567 1.10253 1.10560 1.11653 1.14363 1.18306 1.19016 1.20154 1.22823 1.25438 1.29314 1.31985 1.32691 1.41516 1.44583 1.47449 1.50687 1.57210 1.62865 1.73858 1.98234 22.34752 22.40622 22.46410 22.49575 22.49678 22.55199 22.57508 22.60632 22.63074 22.65311 22.70751 31.44972 31.47857 31.52055 31.54472 31.56664 41.46186 41.51563 52.99279 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 F O O N N N N 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 -0.239945 -0.411138 -0.426690 -0.175772 -0.087315 -0.049795 -0.064496 -0.610615 -0.116123 -0.126395 -0.526422 -0.163165 -0.076651 -0.406779 0.152571 -0.237995 -0.107973 0.164257 -0.365377 0.299538 0.266695 0.254044 0.228577 0.242515 0.263056 0.215969 0.220214 0.357495 0.266798 0.342321 0.242952 0.343178 0.332463 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 17 18 19 F O O N N N N N C C C C C C C C C C C -0.239945 -0.053643 -0.084369 -0.175772 -0.087315 -0.049795 -0.064496 0.065027 0.183415 0.140300 -0.043801 0.079350 0.186405 0.029405 0.152571 0.028803 -0.107973 0.164257 -0.122424 0.00000 7.24312125e-01 -1.09186123e+00 -9.22614807e-01 2.21404996e+02 -2.87298891e+00 1.46261737e+02 -1.32276060e+00 -1.83120234e+01 1.06020722e+02 -2.5304 -0.0008 -0.0006 -0.0003 7.6518 13.1111 23.3343 35.5842 55.4963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1380 35.4258 55.3930 64.4704 114.1374 126.1859 143.6274 191.2129 197.3053 216.1372 228.6700 249.0506 262.7141 278.6788 322.8898 335.4112 372.9335 435.4218 457.0127 467.4005 508.3514 509.6024 516.8971 543.3496 544.8741 563.5271 568.5681 627.4541 646.9655 669.0657 688.3215 704.7267 779.0217 790.9825 819.0885 839.1627 852.0115 865.3354 890.4573 928.8120 947.5569 958.7177 964.2687 977.6394 1012.9152 1036.9760 1058.0930 1077.3531 1088.2168 1109.2311 1130.3953 1144.1144 1176.0979 1191.3872 1229.0103 1236.5370 1244.5940 1253.3985 1263.9134 1282.7123 1292.8408 1304.7176 1314.7795 1316.7161 1331.0091 1332.6319 1337.3020 1361.4175 1376.7299 1378.3056 1381.2129 1403.3723 1434.9135 1467.4616 1472.3739 1477.2100 1544.6397 1578.8520 1632.2426 2966.9315 2995.1963 3014.3732 3017.8218 3034.6581 3063.1243 3085.6743 3098.2365 3164.9329 3228.8242 3539.3784 3540.9387 3564.2109 3696.2384 6.3650 5.1413 5.2834 7.5764 3.5746 5.8643 6.4624 3.3943 6.1288 5.6064 4.2999 3.3077 4.6708 3.4606 3.0935 1.4919 3.6928 1.3551 3.2088 3.7016 1.3692 4.8511 3.7154 1.1024 3.5486 4.0547 4.0023 7.3496 4.7343 8.3992 4.6732 6.8961 3.5560 3.2287 2.1194 4.5938 8.0445 1.8272 2.3852 1.4291 2.3948 2.7897 2.3118 2.9327 3.8018 3.0947 3.6830 1.7333 2.3284 2.5544 3.5879 1.6513 1.4709 2.1879 2.0474 1.6046 1.4334 1.7300 1.2880 1.3638 2.5996 2.2372 1.9610 3.3707 1.3456 1.3389 1.6076 2.3075 1.2191 1.4548 2.2839 1.5142 3.0340 3.7315 1.0848 1.1281 7.8086 1.9082 2.7037 1.0662 1.0677 1.0849 1.0838 1.0844 1.0983 1.0986 1.0899 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