Gaussian 09 GINC-KIMIK2077 CBGUSER 000229880 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.14609999999988 0 1 AuxInfo=1/0/N:11,19,8,14,15,17,18,9,10,12,16,13,5,6,7,2,3,4,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:34OO1O1O1N2NNCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s5s8;s10;s6;s1s2s9;s12;s12;s7;s14s16;s15s16;s1;s8;s8;s9;s9;s11;s11;s11;s6;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22997.inp" -scrdir="/scratch/" chk=000229880.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000229880 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 5 5 6 6 7 8 8 8 8 9 9 9 10 11 11 11 12 12 14 14 15 15 16 16 17 18 19 19 19 13 19 13 7 7 6 10 12 27 16 9 10 20 21 13 22 23 11 24 25 26 14 15 17 28 18 29 17 18 30 31 32 33 34 1.3771 1.4532 1.2074 1.2234 1.2225 1.3723 1.3056 1.4056 1.0226 1.463 1.5318 1.5109 1.1138 1.1142 1.5042 1.1141 1.1123 1.4966 1.1003 1.1008 1.0991 1.4205 1.4173 1.3866 1.087 1.3838 1.0925 1.4076 1.4111 1.0968 1.0968 1.0939 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 5 5 12 3 3 4 9 9 9 10 10 20 8 8 8 13 13 22 5 5 8 10 10 10 24 24 25 6 6 14 1 1 2 12 12 17 12 12 18 7 7 17 14 14 16 15 15 16 1 1 1 32 32 33 1 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 10 12 27 27 4 16 16 10 20 21 20 21 21 13 22 23 22 23 23 8 11 11 24 25 26 25 26 26 14 15 15 2 9 9 17 28 28 18 29 29 17 18 18 16 30 30 16 31 31 32 33 34 33 34 34 116.9392 121.5055 118.5152 122.0207 119.4286 124.2122 117.8162 117.9716 110.6617 110.5211 109.7478 109.8066 110.869 105.1029 110.6213 110.5541 111.2781 110.5985 108.547 105.097 115.2926 127.2637 117.4426 111.6468 112.2516 112.1284 106.0136 108.1046 106.3326 116.9986 122.72 120.2804 122.1848 108.2626 129.5483 119.5302 120.8293 119.6405 119.6619 119.7307 120.6074 119.6899 119.7154 120.5947 119.972 120.7303 119.2976 119.9606 120.8531 119.1863 108.9233 110.1822 102.6417 110.7977 112.0087 111.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 10 10 6 6 5 5 27 27 3 3 4 4 10 10 10 20 20 20 21 21 21 9 9 20 20 21 21 8 8 22 22 23 23 5 5 5 8 8 8 6 6 15 15 6 6 14 14 12 12 28 28 12 12 29 29 7 7 18 18 7 7 17 17 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 13 13 19 19 19 6 6 10 10 12 12 12 12 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 2 9 32 33 34 12 27 8 11 14 15 14 15 17 18 17 18 13 22 23 13 22 23 13 22 23 5 11 5 11 5 11 1 2 1 2 1 2 24 25 26 24 25 26 17 28 17 28 18 29 18 29 16 30 16 30 16 31 16 31 14 30 14 30 15 31 15 31 0.894 -178.421 72.1766 -49.554 -168.9487 179.6481 1.8269 -179.8313 -0.2306 -179.1438 1.221 -1.2647 179.1001 0.0103 -179.974 -179.9713 0.0444 -166.6305 70.5116 -45.8821 -44.7717 -167.6295 75.9767 70.6935 -52.1643 -168.5581 -101.537 78.8211 136.1855 -43.4565 20.4838 -159.1581 -149.7803 30.9715 -26.9483 153.8035 87.8601 -91.3881 -63.3289 177.7859 58.1576 116.2643 -2.6208 -122.2492 -179.546 0.4468 0.0986 -179.9086 179.541 -0.4947 -0.0826 179.8817 -0.0332 179.9787 179.9738 -0.0142 0.0015 -179.9993 -179.9625 0.0367 179.968 -0.0438 -0.0478 179.9404 -179.9517 0.049 0.0641 -179.9351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8265 LenP2D= 26362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.54D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00286 0.00518 0.00707 0.00787 0.00858 0.01230 0.01609 0.01631 0.01637 0.01708 0.01816 0.01888 0.02003 0.02012 0.02017 0.02090 0.02110 0.02155 0.02169 0.03793 0.04103 0.04577 0.05271 0.05381 0.05682 0.07081 0.07251 0.08908 0.09417 0.09617 0.10186 0.10562 0.12737 0.13024 0.15441 0.15749 0.15982 0.15999 0.16000 0.16005 0.16011 0.16051 0.16141 0.16288 0.16402 0.20759 0.21868 0.22012 0.22065 0.22754 0.23556 0.23647 0.24829 0.24971 0.24998 0.25003 0.25046 0.25197 0.25589 0.27386 0.29048 0.31309 0.31925 0.32008 0.32160 0.32260 0.32323 0.32579 0.32902 0.33400 0.33640 0.33834 0.33938 0.34039 0.34099 0.34264 0.34325 0.34570 0.35040 0.35809 0.38527 0.40207 0.41260 0.43567 0.43988 0.44696 0.45216 0.46145 0.48724 0.49022 0.51992 0.65835 0.69647 0.94090 0.99477 RFO step: Lambda=-2.03518848D-08. 1 2 0.00104565 0.00000044 0.00000024 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.63738 2.80747 2.36657 2.45139 2.44997 2.62283 2.49434 2.63967 1.94131 2.77231 2.93261 2.86014 2.09236 2.08479 2.87574 2.08395 2.09608 2.87510 2.09634 2.08080 2.09644 2.69663 2.69490 2.64733 2.07275 2.64794 2.06282 2.67562 2.67695 2.06544 2.06592 2.08417 2.08372 2.07606 2.01934 2.06588 2.09911 2.11672 2.06735 2.15654 2.06281 2.06384 1.96125 1.88918 1.91259 1.92515 1.89808 1.87571 1.94955 1.94443 1.92806 1.91095 1.86696 1.86020 2.03327 2.17031 2.07959 1.94513 1.93420 1.95823 1.86917 1.87651 1.87658 2.07396 2.11840 2.09082 2.14890 1.93165 2.20246 2.10047 2.09328 2.08943 2.09107 2.07307 2.11905 2.08199 2.08665 2.11455 2.08011 2.12247 2.08060 2.08935 2.11719 2.07665 1.92354 1.92254 1.82783 1.90563 1.94173 1.94172 0.01785 -3.10463 1.05267 -1.05112 -3.14056 3.13409 -0.01024 -3.14083 -0.00392 -3.14146 0.00115 0.00280 -3.13778 0.00044 -3.14073 -3.14105 0.00097 -2.93926 1.20066 -0.86343 -0.80900 -2.95226 1.26683 1.23165 -0.91161 -2.97570 -1.92745 1.21857 2.24603 -0.89114 0.19313 -2.94404 -2.67592 0.48550 -0.51369 2.64774 1.49551 -1.62625 -1.03483 -3.11463 1.07065 2.10197 0.02217 -2.07574 -3.13998 0.00206 0.00062 -3.14053 3.13965 -0.00202 -0.00092 3.14060 0.00015 -3.14123 3.14130 -0.00008 0.00044 3.14154 -3.14107 0.00003 3.14138 -0.00042 -0.00064 3.14075 3.14150 0.00039 0.00034 -3.14077 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 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 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 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-0.00001 0.00002 0.00000 0.00004 -0.00005 -0.00002 0.00002 0.00002 -0.00005 -0.00004 0.00003 0.00001 -0.00001 0.00013 -0.00002 -0.00002 -0.00001 -0.00007 -0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00013 -0.00001 0.00001 0.00000 -0.00007 0.00004 0.00003 -0.00011 0.00002 -0.00008 0.00004 0.00008 0.00005 -0.00007 -0.00010 -0.00007 0.00008 0.00009 0.00009 0.00000 -0.00001 0.00001 -0.00009 0.00003 0.00005 0.00002 0.00004 -0.00005 -0.00003 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00004 0.00005 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00010 0.00035 0.00032 0.00032 0.00027 0.00023 0.00017 0.00007 -0.00008 -0.00020 -0.00004 -0.00016 0.00004 0.00005 -0.00001 0.00001 -0.00076 -0.00074 -0.00074 -0.00076 -0.00074 -0.00074 -0.00074 -0.00072 -0.00072 0.00056 0.00066 0.00058 0.00068 0.00045 0.00055 0.00042 0.00034 0.00030 0.00021 0.00049 0.00040 -0.00109 -0.00108 -0.00107 -0.00120 -0.00119 -0.00118 -0.00010 -0.00013 0.00002 -0.00001 0.00010 0.00012 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 2.63742 2.80743 2.36655 2.45141 2.44999 2.62277 2.49430 2.63970 1.94132 2.77230 2.93274 2.86012 2.09233 2.08478 2.87567 2.08394 2.09607 2.87513 2.09632 2.08080 2.09643 2.69660 2.69490 2.64734 2.07274 2.64794 2.06282 2.67563 2.67696 2.06543 2.06591 2.08417 2.08372 2.07606 2.01934 2.06575 2.09909 2.11674 2.06735 2.15647 2.06285 2.06387 1.96114 1.88920 1.91251 1.92519 1.89816 1.87576 1.94948 1.94432 1.92799 1.91103 1.86705 1.86029 2.03327 2.17030 2.07960 1.94504 1.93423 1.95828 1.86920 1.87655 1.87654 2.07393 2.11840 2.09085 2.14886 1.93166 2.20249 2.10046 2.09327 2.08946 2.09106 2.07303 2.11910 2.08199 2.08663 2.11456 2.08011 2.12251 2.08057 2.08934 2.11723 2.07662 1.92358 1.92259 1.82781 1.90560 1.94169 1.94171 0.01784 -3.10473 1.05302 -1.05080 -3.14024 3.13437 -0.01001 -3.14066 -0.00385 -3.14153 0.00096 0.00276 -3.13793 0.00048 -3.14067 -3.14105 0.00098 -2.94002 1.19992 -0.86417 -0.80976 -2.95301 1.26609 1.23091 -0.91233 -2.97642 -1.92689 1.21923 2.24661 -0.89046 0.19358 -2.94349 -2.67550 0.48584 -0.51339 2.64795 1.49600 -1.62584 -1.03592 -3.11571 1.06957 2.10077 0.02098 -2.07692 -3.14008 0.00194 0.00063 -3.14054 3.13975 -0.00190 -0.00094 3.14060 0.00015 -3.14124 3.14133 -0.00007 0.00045 3.14156 -3.14108 0.00003 3.14138 -0.00040 -0.00065 3.14075 3.14150 0.00037 0.00035 -3.14078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000008 0.004068 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.712788e-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 1 1 2 3 4 5 5 6 6 7 8 8 8 8 9 9 9 10 11 11 11 12 12 14 14 15 15 16 16 17 18 19 19 19 13 19 13 7 7 6 10 12 27 16 9 10 20 21 13 22 23 11 24 25 26 14 15 17 28 18 29 17 18 30 31 32 33 34 1.3956 1.4857 1.2523 1.2972 1.2965 1.3879 1.3199 1.3969 1.0273 1.467 1.5519 1.5135 1.1072 1.1032 1.5218 1.1028 1.1092 1.5214 1.1093 1.1011 1.1094 1.427 1.4261 1.4009 1.0969 1.4012 1.0916 1.4159 1.4166 1.093 1.0932 1.1029 1.1027 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 5 5 12 3 3 4 9 9 9 10 10 20 8 8 8 13 13 22 5 5 8 10 10 10 24 24 25 6 6 14 1 1 2 12 12 17 12 12 18 7 7 17 14 14 16 15 15 16 1 1 1 32 32 33 1 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 10 12 27 27 4 16 16 10 20 21 20 21 21 13 22 23 22 23 23 8 11 11 24 25 26 25 26 26 14 15 15 2 9 9 17 28 28 18 29 29 17 18 18 16 30 30 16 31 31 32 33 34 33 34 34 115.6997 118.3663 120.27 121.2794 118.4504 123.5605 118.1905 118.249 112.3712 108.2421 109.5831 110.3027 108.752 107.4702 111.7007 111.4074 110.4698 109.4893 106.9689 106.5814 116.4978 124.3497 119.1519 111.4475 110.8215 112.1985 107.0958 107.5162 107.5202 118.8292 121.3756 119.7951 123.1228 110.6752 126.1918 120.3482 119.9362 119.7156 119.8095 118.778 121.4125 119.2894 119.556 121.1547 119.1817 121.6087 119.2096 119.7108 121.3059 118.9833 110.2109 110.1533 104.7267 109.1844 111.2528 111.2524 -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 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 19 19 13 13 13 10 10 6 6 5 5 27 27 3 3 4 4 10 10 10 20 20 20 21 21 21 9 9 20 20 21 21 8 8 22 22 23 23 5 5 5 8 8 8 6 6 15 15 6 6 14 14 12 12 28 28 12 12 29 29 7 7 18 18 7 7 17 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 13 13 19 19 19 6 6 10 10 12 12 12 12 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 2 9 32 33 34 12 27 8 11 14 15 14 15 17 18 17 18 13 22 23 13 22 23 13 22 23 5 11 5 11 5 11 1 2 1 2 1 2 24 25 26 24 25 26 17 28 17 28 18 29 18 29 16 30 16 30 16 31 16 31 14 30 14 30 15 31 15 1.0227 -177.8823 60.3137 -60.2248 -179.9406 179.5704 -0.5868 -179.9565 -0.2247 -179.9923 0.0659 0.1605 -179.7813 0.0253 -179.9505 -179.9687 0.0555 -168.4073 68.7928 -49.4708 -46.3523 -169.1523 72.5842 70.5685 -52.2315 -170.4951 -110.4345 69.819 128.6879 -51.0586 11.0656 -168.6809 -153.319 27.8173 -29.432 151.7043 85.6865 -93.1771 -59.2912 -178.455 61.3435 120.434 1.2702 -118.9313 -179.9073 0.1182 0.0354 -179.939 179.8887 -0.1157 -0.0526 179.9431 0.0088 -179.9791 179.9834 -0.0046 0.0253 179.9971 -179.9702 0.0016 179.9878 -0.0239 -0.0367 179.9515 179.995 0.0225 0.0196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14609999999988 AuxInfo=1/0/N:11,19,8,14,15,17,18,9,10,12,16,13,5,6,7,2,3,4,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:34OO1O1O1N2NNCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s5s8;s10;s6;s1s2s9;s12;s12;s7;s14s16;s15s16;s1;s8;s8;s9;s9;s11;s11;s11;s6;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264000 0.000000 11.986186 12.337855 0.000000 11.093011 11.543587 2.161760 0.000000 5.473577 5.278981 7.278089 6.944005 0.000000 6.705516 6.581347 6.310080 6.334783 1.372333 0.000000 10.994671 11.368674 1.223393 1.222547 6.465826 5.657266 0.000000 3.623830 2.922861 9.574802 9.000269 2.381810 3.681239 8.678807 0.000000 2.336078 2.456278 10.266712 9.645549 3.306394 4.514453 9.361843 1.531759 0.000000 4.818929 4.339156 8.533316 8.249597 1.305594 2.336771 7.755946 1.510912 2.502474 0.000000 5.534298 4.876600 9.211575 9.232215 2.512114 2.929016 8.586223 2.570415 3.254843 1.496634 0.000000 7.573992 7.629560 4.944331 4.945035 2.387666 1.405650 4.252952 4.758827 5.551403 3.597710 4.333681 0.000000 1.377114 1.207433 11.577505 10.794489 4.653205 5.933151 10.613842 2.496350 1.504180 3.819077 4.481961 6.931230 0.000000 8.871171 8.936063 4.120257 4.723205 3.664527 2.409682 3.753832 6.041978 6.807099 4.746053 5.168949 1.420499 8.233486 0.000000 7.429048 7.629674 4.722641 4.122491 2.827048 2.477581 3.754018 4.931430 5.676121 4.131635 5.207050 1.417318 6.914164 2.461087 0.000000 9.744964 10.036834 2.303793 2.304955 5.030612 4.194403 1.463003 7.288673 8.001381 6.311473 7.123296 2.789950 9.292774 2.419477 2.420040 0.000000 9.864011 10.045476 2.734681 3.574084 4.811462 3.683058 2.482248 7.183839 7.923747 5.988899 6.526789 2.425281 9.314463 1.386573 2.818630 1.407566 0.000000 8.595217 8.907317 3.577183 2.739785 4.209754 3.725483 2.485625 6.281217 6.979142 5.514854 6.554410 2.421764 8.175623 2.818506 1.383809 1.411122 2.448338 0.000000 1.453158 2.692596 13.314687 12.311098 6.843289 8.111043 12.287656 4.849916 3.701669 6.156803 6.826396 8.964991 2.412747 10.285596 8.744829 11.073793 11.255677 9.873216 0.000000 3.974962 2.598146 10.394523 9.866393 3.203148 4.403183 9.524106 1.113782 2.186987 2.159584 2.736410 5.553519 2.645194 6.775881 5.804171 8.126296 7.959847 7.152809 4.997104 0.000000 3.814891 3.202557 9.257636 8.468374 2.500838 3.863094 8.276750 1.114221 2.177409 2.173424 3.490016 4.679720 2.837118 6.053060 4.547298 6.956785 7.053408 5.817630 4.942789 1.768811 0.000000 2.405101 3.286171 9.692041 8.980818 3.248308 4.385783 8.758280 2.187664 1.114121 2.852193 3.810372 5.218309 2.164025 6.484359 5.186128 7.457545 7.489779 6.402911 3.844638 3.107048 2.476510 0.000000 2.821570 2.987725 10.565674 10.143256 3.636187 4.633982 9.749766 2.195477 1.112310 2.669549 2.908346 5.794428 2.136392 6.914169 6.148814 8.356622 8.110859 7.470280 4.138842 2.654803 3.106376 1.767494 0.000000 6.516787 5.625449 9.092883 9.257656 2.902399 3.020454 8.544389 3.288062 4.234302 2.159948 1.100266 4.366091 5.381559 5.032532 5.360013 7.096880 6.394627 6.651696 7.767940 3.253293 4.058018 4.808998 3.972553 0.000000 5.169523 4.286008 10.299956 10.258107 3.397823 4.000453 9.650030 2.630150 3.088469 2.167847 1.100848 5.398848 4.050779 6.268586 6.186480 8.187458 7.623425 7.553905 6.342944 2.460194 3.686946 3.889459 2.585690 1.758044 0.000000 5.846283 5.543140 9.031161 9.205048 2.880331 2.961558 8.487074 3.329851 3.649084 2.165000 1.099112 4.311109 4.979825 4.968353 5.315912 7.040148 6.331447 6.603990 7.191490 3.679666 4.249826 4.004711 3.073099 1.780513 1.760802 0.000000 7.164299 6.936729 6.686778 6.998562 2.101736 1.022630 6.193184 4.099777 4.893453 2.608658 2.630176 2.105750 6.333003 2.580472 3.389761 4.754263 3.962379 4.526446 8.576251 4.675917 4.497363 4.898405 4.797936 2.535135 3.727899 2.472554 0.000000 9.209980 9.182377 4.777733 5.679598 4.003265 2.635104 4.624206 6.294973 7.048666 4.872185 4.970899 2.186816 8.510063 1.087041 3.450003 3.403894 2.143618 3.905547 10.642829 6.938755 6.478771 6.834713 6.998809 4.720549 6.058178 4.651974 2.361243 0.000000 6.559619 6.766299 5.692583 4.798373 2.510615 2.728965 4.639440 4.230081 4.951503 3.732575 5.021025 2.176707 6.070197 3.448157 1.092475 3.416516 3.911006 2.155894 7.820622 5.129604 3.687102 4.444730 5.575018 5.301545 5.886750 5.269714 3.743866 4.351199 0.000000 10.871196 11.049027 2.420628 3.900810 5.787026 4.571038 2.687369 8.168620 8.899161 6.905746 7.294896 3.428479 10.317122 2.163276 3.915129 2.166819 1.096790 3.435525 12.277537 8.913336 8.093424 8.480812 9.013408 7.087016 8.394947 7.020808 4.672181 2.484635 5.007574 0.000000 8.765203 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13236 0.85930 0.95201 0.87223 1.10593 1.12402 1.20835 0.29465 0.30173 0.40527 1.13245 0.85922 0.97452 0.83138 1.17223 1.16217 1.07836 0.32978 0.39646 0.27287 1.13259 0.85896 0.97974 0.90580 1.08171 1.21976 1.05250 0.26799 0.35775 0.34891 1.13259 0.85896 0.98002 0.90565 1.37071 0.93329 1.04986 0.43747 0.18732 0.34650 1.15982 0.83016 0.89739 0.74508 0.87958 1.11767 0.90295 -0.07289 0.25269 0.25984 1.15911 0.83111 0.82287 0.75597 0.93604 0.99253 1.17704 0.12798 0.20609 0.43986 1.15948 0.83053 0.90016 0.55738 1.02076 0.98264 0.98448 0.16420 0.09797 0.27047 1.17425 0.81418 0.72329 0.67157 0.88880 0.91293 0.87993 0.11392 0.20056 0.12364 1.17423 0.81415 0.72700 0.64845 0.86506 0.92754 0.89955 0.11362 0.20372 0.13510 1.17436 0.81414 0.76487 0.34237 0.88165 0.88325 0.79903 -0.05085 0.07955 0.19307 1.17414 0.81433 0.72421 0.70172 0.94007 0.89052 0.92614 0.28155 0.15362 0.20765 1.17442 0.81406 0.77458 0.29286 0.85075 0.91563 0.79996 -0.08276 -0.18190 0.13797 1.17458 0.81395 0.80893 0.21022 0.89066 0.77755 0.80246 0.07133 0.10222 0.10297 1.17429 0.81413 0.74543 0.54214 0.90850 0.92396 0.81883 0.07106 0.17168 0.24656 1.17430 0.81412 0.74903 0.53625 0.95350 0.88918 0.80476 0.10918 0.08938 0.22628 1.17431 0.81403 0.76394 0.34823 0.81595 0.90781 0.88047 -0.06532 -0.16375 0.18094 1.17437 0.81405 0.75553 0.54504 0.95545 0.90358 0.76356 0.13092 0.09853 0.20416 1.17438 0.81402 0.75491 0.55803 0.91355 0.94733 0.75951 0.04864 0.16284 0.20769 1.17433 0.81432 0.75348 0.66388 0.75482 0.91129 0.98464 0.08154 0.17780 0.19175 0.50564 0.25518 0.50685 0.24933 0.50299 0.22626 0.50618 0.25122 0.50691 0.24476 0.50813 0.22816 0.50869 0.25297 0.49702 0.20917 0.51787 0.24883 0.50899 0.20766 0.50677 0.21367 0.50639 0.21259 0.51483 0.24880 0.51215 0.24435 0.51481 0.25004 7.2826 4.3753 1.8802 8.7014 -149.6857 -97.7892 -113.9438 -19.7757 8.4759 3.3752 -29.2128 22.6837 6.5291 -19.7757 8.4759 3.3752 340.8790 19.0075 -7.7285 42.9093 18.4545 59.7375 -25.5474 -6.1341 5.2416 0.5300 -13244.9716 -1345.8537 -292.7342 -1048.7827 472.7317 -175.6411 4.6672 -10.4140 4.6555 -2084.9621 -2040.6565 -275.9365 -14.2504 -25.1008 -0.9760 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 0 250.14609999999988 AuxInfo=1/0/N:11,19,8,14,15,17,18,9,10,12,16,13,5,6,7,2,3,4,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:34OO1O1O1N2NNCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s5s8;s10;s6;s1s2s9;s12;s12;s7;s14s16;s15s16;s1;s8;s8;s9;s9;s11;s11;s11;s6;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329439 0.000000 12.553442 12.570148 0.000000 11.722954 11.784131 2.285406 0.000000 5.699744 5.323213 7.381870 7.018295 0.000000 6.921448 6.619244 6.385671 6.398337 1.387940 0.000000 11.537096 11.556135 1.297220 1.296470 6.506614 5.675831 0.000000 3.721310 2.925823 9.748295 9.172977 2.411570 3.698914 8.803840 0.000000 2.400697 2.476858 10.612276 10.027079 3.448379 4.630783 9.674767 1.551870 0.000000 4.930858 4.364375 8.624314 8.336322 1.319949 2.325820 7.796301 1.513520 2.546952 0.000000 5.590377 4.972538 9.164922 9.223402 2.514612 2.838044 8.509933 2.617050 3.256536 1.521436 0.000000 7.916400 7.726351 5.024072 5.024313 2.414982 1.396856 4.279300 4.825386 5.752136 3.605640 4.233899 0.000000 1.395640 1.252335 11.940350 11.187729 4.781552 6.048759 10.940527 2.543726 1.521775 3.882606 4.550409 7.131865 0.000000 9.183557 9.021736 4.174381 4.802254 3.708194 2.431020 3.767817 6.101494 6.980660 4.756582 5.046137 1.426994 8.412969 0.000000 7.904414 7.785768 4.809627 4.181709 2.839030 2.461544 3.775111 5.040347 5.967722 4.158643 5.153448 1.426082 7.203650 2.468281 0.000000 10.238866 10.203114 2.373401 2.373494 5.069163 4.208825 1.467041 7.402288 8.290426 6.346368 7.043558 2.812259 9.590315 2.429299 2.436744 0.000000 10.266743 10.177199 2.774042 3.652567 4.867673 3.715486 2.487830 7.278638 8.157268 6.021646 6.425679 2.453352 9.556048 1.400906 2.843571 1.415879 0.000000 9.139359 9.098522 3.655700 2.780891 4.239718 3.731294 2.491813 6.413361 7.307597 5.558930 6.507967 2.446202 8.509513 2.831822 1.401230 1.416580 2.467127 0.000000 1.485651 2.739680 13.919507 12.978810 7.063217 8.329461 12.864951 4.944988 3.777631 6.271564 6.905458 9.315212 2.439935 10.611762 9.229528 11.592768 11.679040 10.438281 0.000000 4.027288 2.572648 10.487422 9.952218 3.192277 4.379504 9.566467 1.107227 2.170254 2.163247 2.841276 5.556378 2.666417 6.776877 5.833581 8.161018 7.986122 7.201362 5.039216 0.000000 3.926826 3.189413 9.435966 8.626278 2.470190 3.854728 8.397685 1.103223 2.184737 2.140420 3.519577 4.733871 2.876388 6.110923 4.635905 7.064197 7.148210 5.934852 5.057809 1.782266 0.000000 2.469275 3.296240 10.171267 9.513436 3.444025 4.563209 9.212734 2.207648 1.102778 2.894215 3.758877 5.519449 2.156781 6.749076 5.613121 7.880186 7.833544 6.877262 3.937915 3.094374 2.495787 0.000000 2.844218 2.991327 10.934271 10.561484 3.817999 4.784774 10.091836 2.200581 1.109196 2.734569 2.890431 6.021288 2.128704 7.110451 6.467239 8.673813 8.368221 7.827372 4.174790 2.599811 3.102380 1.773296 0.000000 6.598336 5.732985 8.923975 9.138797 2.871089 2.857606 8.352622 3.360747 4.257168 2.186245 1.109335 4.169697 5.471990 4.801769 5.213514 6.905290 6.179627 6.502336 7.866845 3.384284 4.139559 4.794614 3.950076 0.000000 5.174301 4.396151 10.262634 10.271632 3.398832 3.914545 9.590141 2.666341 3.042343 2.172140 1.101113 5.311003 4.097538 6.146763 6.156256 8.123134 7.526254 7.532080 6.377207 2.579139 3.723369 3.781862 2.467052 1.777989 0.000000 5.874914 5.654909 8.965930 9.181037 2.894851 2.890360 8.394859 3.359578 3.640346 2.195659 1.109389 4.208138 5.038209 4.840364 5.252130 6.946849 6.219854 6.542925 7.257743 3.780383 4.230906 3.905370 3.099586 1.789464 1.782885 0.000000 7.259207 6.916977 6.758349 7.072500 2.112422 1.027297 6.215585 4.067914 4.908101 2.564180 2.470216 2.091361 6.360835 2.597624 3.377569 4.770999 3.993277 4.535764 8.678887 4.623263 4.459846 4.947251 4.832777 2.308403 3.566084 2.334449 0.000000 9.426475 9.222491 4.832274 5.773861 4.047173 2.661985 4.650729 6.320808 7.151829 4.865297 4.813815 2.191249 8.623016 1.096850 3.462089 3.425465 2.165403 3.928660 10.872633 6.917735 6.511787 7.007793 7.116062 4.457329 5.889125 4.492282 2.381818 0.000000 7.074013 6.938124 5.787898 4.856917 2.490533 2.689224 4.668050 4.346741 5.271295 3.753217 4.989461 2.173510 6.386550 3.449314 1.091598 3.437301 3.934864 2.179323 8.339532 5.161902 3.776641 4.912736 5.914914 5.190376 5.885971 5.225663 3.709357 4.353090 0.000000 11.247458 11.167616 2.427700 3.974712 5.846141 4.610203 2.686759 8.254188 9.111530 6.935863 7.183417 3.455024 10.539467 2.182242 3.936151 2.170195 1.092986 3.447691 12.676907 8.933679 8.182812 8.796778 9.248048 6.861069 8.279961 6.900337 4.714171 2.517554 5.027596 0.000000 9.389110 9.395505 3.977324 2.434129 4.915896 4.635126 2.689052 6.883134 7.746111 6.224033 7.315522 3.447904 8.828746 3.924600 2.179577 2.168567 3.446195 1.093236 10.610979 7.677093 6.255249 7.261617 8.378825 7.369159 8.292610 7.409391 5.511302 5.021444 2.538220 4.331567 0.000000 2.134402 2.732718 14.580913 13.743823 7.505003 8.743530 13.562074 5.254712 4.121545 6.563573 6.996590 9.831229 2.733823 11.093521 9.866374 12.242802 12.233217 11.131658 1.102893 5.152834 5.532887 4.505007 4.304520 7.915807 6.315792 7.380945 8.990321 11.265850 9.012600 13.207838 11.372626 0.000000 2.133501 2.718422 13.944095 12.862688 7.178941 8.511759 12.835682 5.046663 4.142990 6.478341 7.275166 9.426486 2.732192 10.779934 9.208848 11.602285 11.792890 10.375612 1.102660 5.078234 4.953864 4.327499 4.748745 8.170283 6.802396 7.745615 8.954580 11.122417 8.248370 12.825767 10.459668 1.797633 0.000000 2.060073 3.803640 14.311088 13.340792 7.702338 8.922642 13.258595 5.749389 4.458889 6.987030 7.619597 9.849112 3.316695 11.120816 9.726358 12.027399 12.144211 10.880918 1.098604 5.973572 5.835705 4.391456 4.796449 8.633492 7.138928 7.847505 9.281877 11.397645 8.850884 13.130699 11.018876 1.817059 1.816863 0.000000 0.9777080 0.0969999 0.0906571 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= 203 203 204 204 204 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8155 LenP2D= 26048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.68D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -929.689085729022 -929.848898705536 -0.159812976513 -930.036562827232 -0.187664121696 -929.162292545774 0.874270281458 -930.052938595239 -0.890646049465 -930.142713761551 -0.089775166311 -930.145146649687 -0.002432888136 -930.147590968688 -0.002444319001 -930.147878791718 -0.000287823029 -930.147907874254 -0.000029082536 -930.147914970090 -0.000007095837 -930.147935549408 -0.000020579318 -930.147935575109 -0.000000025701 -930.147935689110 -0.000000114002 -930.147935771057 -0.000000081947 -930.147935808947 -0.000000037890 -930.147935812142 -0.000000003195 -930.147935812388 -0.000000000246 -930.147935812389 -0.000000000001 -930.147935812386 0.000000000003 -930.147935812 20 9.269709736569e+02 -4.782110287570e+03 1.620695305861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86518019e+00 1.72137306e+00 7.39726086e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010324388 -0.007039739 0.014705949 0.033378689 0.024043557 -0.055234062 -0.076482369 0.053493598 0.028468132 -0.000703502 -0.093445643 -0.029411493 -0.004207151 -0.009208344 -0.002696913 -0.004217479 -0.006917506 -0.001836428 0.061843959 0.032563274 0.000934854 -0.002670867 0.001158900 -0.014097793 -0.007574379 0.001231363 0.005952091 0.008782613 -0.008316006 -0.009253420 0.001923122 0.009676904 0.004284578 0.007265335 0.015058081 0.004228005 -0.029577798 -0.017002314 0.047636996 0.004807162 -0.002771027 -0.001655864 0.015885514 0.001582166 -0.001929164 0.011613428 0.003285661 -0.000706589 -0.016345539 0.002612704 0.003182742 -0.012707196 -0.011623424 -0.001798569 0.001358991 -0.006342731 0.003557549 0.000000425 -0.001122964 0.005084597 -0.001103944 0.004439281 0.005969439 0.005465527 0.003400074 -0.004459456 0.001542636 -0.000199634 -0.002906471 -0.004075060 0.004027408 -0.002356522 0.001030005 -0.002634892 -0.000944306 -0.003707407 0.002533913 0.005564855 -0.001121280 0.003882707 0.001770853 0.001645636 0.005789138 0.001643979 0.000611468 0.002241026 0.000634665 0.001131416 -0.001875080 -0.000770599 -0.000476016 0.002143776 0.000734056 0.007601024 0.000792969 -0.000124884 0.003437707 -0.001903618 -0.004228534 0.005969716 -0.003553578 0.000057728 0.093445643 0.018583477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -930.169891954672 -930.169901950098 -0.000009995427 -930.169901701926 0.000000248172 -930.169902006050 -0.000000304124 -930.169902014620 -0.000000008570 -930.169902035250 -0.000000020630 -930.169902038900 -0.000000003650 -930.169902039009 -0.000000000109 -930.169902038977 0.000000000033 -930.169902039 9 9.259396470490e+02 -4.742989296808e+03 1.601814439431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 V V -18.820584 -18.779628 -18.779452 -18.774160 -14.191574 -14.080479 -14.053806 -10.042011 -9.980114 -9.967307 -9.960662 -9.960070 -9.933576 -9.933475 -9.932040 -9.931249 -9.930784 -9.922453 -9.922315 -1.087105 -1.020842 -0.958862 -0.943150 -0.931311 -0.830385 -0.794953 -0.745210 -0.718746 -0.704349 -0.692100 -0.671350 -0.635534 -0.611415 -0.589588 -0.545490 -0.541213 -0.515422 -0.508542 -0.479446 -0.470221 -0.461460 -0.449483 -0.442475 -0.438160 -0.426766 -0.420083 -0.417392 -0.412808 -0.406533 -0.403239 -0.398401 -0.387413 -0.383284 -0.375677 -0.365040 -0.352956 -0.347106 -0.331882 -0.326792 -0.321329 -0.315653 -0.270706 -0.269392 -0.254175 -0.252252 -0.245551 -0.241887 -0.238939 -0.219373 -0.199954 -0.119840 -0.065178 -0.058760 -0.055339 -0.018408 0.020970 0.032648 0.065638 0.069535 0.080901 0.086291 0.090425 0.095050 0.104486 0.117028 0.119008 0.123297 0.131494 0.136531 0.144432 0.147815 0.148875 0.153258 0.156473 0.162214 0.168689 0.176982 0.185499 0.194637 0.198934 0.205094 0.214193 0.217035 0.217837 0.221508 0.240936 0.255052 0.257657 0.261273 0.274417 0.279768 0.283663 0.296402 0.307169 0.312580 0.313840 0.314916 0.324724 0.329544 0.335118 0.339649 0.346578 0.352282 0.369528 0.371895 0.380907 0.386012 0.392481 0.396631 0.406707 0.410522 0.414905 0.424117 0.443057 0.447061 0.454459 0.468809 0.474148 0.482319 0.498978 0.500171 0.522115 0.537269 0.548832 0.567345 0.592278 0.600768 0.605504 0.614816 0.619353 0.627642 0.638040 0.648914 0.673248 0.689181 0.690990 0.693089 0.728529 0.737135 0.749516 0.800634 0.803043 0.811702 0.822680 0.833477 0.842680 0.864510 0.882756 0.898044 0.903942 0.920940 0.931480 0.948910 0.956039 0.968397 0.981683 1.005459 1.030347 1.032555 1.041734 1.046667 1.066895 1.086370 1.099266 1.122095 1.137599 1.179518 1.217805 1.234814 1.265575 1.279054 1.328663 1.347250 1.409807 1.439154 1.451266 1.504055 1.555681 1.626432 1.691686 1.761258 22.245326 22.350511 22.467680 22.492951 22.527381 22.552077 22.583740 22.603226 22.611138 22.649670 22.693468 22.749184 31.362340 31.468789 31.515870 41.467031 41.484565 41.526211 41.574610 29.116088 29.117038 29.117154 29.117145 22.046964 22.045220 22.046351 15.957545 15.956449 15.956283 15.958550 15.954636 15.954651 15.955984 15.954830 15.955704 15.954508 15.954551 15.956489 2.484590 2.492676 1.999622 2.824704 2.812973 1.744256 1.715575 1.580437 1.816003 1.615716 1.610886 1.560421 1.851206 1.690952 1.518443 1.838612 1.707072 1.724748 1.367776 1.546211 2.150221 1.287080 1.682475 1.442385 1.733202 1.667093 1.261711 1.282103 1.396634 1.936052 1.521174 1.221268 1.205594 1.322733 1.587411 1.443060 1.335777 1.464699 1.268173 1.410597 1.343768 2.130977 2.264956 1.472996 1.549500 1.927055 2.056801 2.403692 2.371908 2.578922 1.670789 2.420821 1.780683 2.022453 1.743372 1.966045 1.397063 1.982389 1.293881 2.200398 1.210920 1.299568 1.877160 1.090545 2.348446 1.136576 2.029791 1.487367 1.238495 1.473871 1.311500 1.521268 1.381729 1.657795 1.507732 1.222006 1.932957 2.162226 1.987532 1.412767 1.586273 1.598897 1.574379 1.347289 1.361111 2.187621 1.369729 1.355054 1.485857 1.864652 1.712659 1.462343 1.726163 1.804057 2.027762 1.479923 1.568759 1.488418 1.600678 2.138581 1.610651 1.448701 1.410287 1.656880 1.967553 1.760242 1.977798 2.168460 1.668151 1.973256 1.953479 2.276448 2.363471 2.095232 2.258415 1.982934 2.137357 1.664001 1.950619 2.576678 2.731221 3.029669 2.080152 2.036651 2.639269 2.481652 2.105727 2.821550 2.160142 2.734329 2.858458 2.115755 2.145876 2.300504 2.163567 2.623585 2.601177 2.593264 2.451825 2.380379 2.314113 2.863640 2.718557 2.541849 2.774533 2.247405 2.772298 2.940961 2.772141 2.833948 2.797237 2.639669 2.832174 2.823581 2.767681 2.885618 2.863668 2.740021 2.669239 2.934348 2.581599 2.578286 2.872602 2.641901 2.632540 2.778081 2.650726 2.556764 2.732208 2.721841 2.719831 2.674471 2.852981 3.769279 3.185939 3.580427 3.225415 3.943429 4.871523 5.056608 5.363817 5.361293 57.411819 57.410373 57.414066 57.391594 57.412277 57.405908 57.398173 57.392691 57.390679 57.376692 57.398584 57.382698 80.067348 80.091274 80.044697 105.852147 105.850063 105.841845 105.838628 9.259396470490D+02 PT3963.100S Fri Jan 5 02:16:55 2018 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 O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.255857 -0.209441 -0.205696 -0.202356 0.027714 -0.448600 0.031922 -0.503070 -0.508432 0.118553 -0.813949 0.504431 0.245133 -0.416582 -0.345984 0.343401 -0.345202 -0.340906 -0.507861 0.239182 0.243816 0.270746 0.242605 0.248328 0.263705 0.238342 0.293811 0.233307 0.283351 0.279555 0.281024 0.236366 0.243493 0.235152 0.00000 -14.08048 -14.05381 -10.04201 -9.98011 -9.96731 -9.96066 -9.96007 -9.93358 -9.93348 -9.93204 -9.93125 -9.93078 -9.92245 -9.92231 -1.08711 -1.02084 -0.95886 -0.94315 -0.93131 -0.83038 -0.79495 -0.74521 -0.71875 -0.70435 -0.69210 -0.67135 -0.63553 -0.61141 -0.58959 -0.54549 -0.54121 -0.51542 -0.50854 -0.47945 -0.47022 -0.46146 -0.44948 -0.44247 -0.43816 -0.42677 -0.42008 -0.41739 -0.41281 -0.40653 -0.40324 -0.39840 -0.38741 -0.38328 -0.37568 -0.36504 -0.35296 -0.34711 -0.33188 -0.32679 -0.32133 -0.31565 -0.27071 -0.26939 -0.25418 -0.25225 -0.24555 -0.24189 -0.23894 -0.21937 -0.19995 -0.11984 -0.06518 -0.05876 -0.05534 -0.01841 0.02097 0.03265 0.06564 0.06953 0.08090 0.08629 0.09042 0.09505 0.10449 0.11703 0.11901 0.12330 0.13149 0.13653 0.14443 0.14782 0.14887 0.15326 0.15647 0.16221 0.16869 0.17698 0.18550 0.19464 0.19893 0.20509 0.21419 0.21703 0.21784 0.22151 0.24094 0.25505 0.25766 0.26127 0.27442 0.27977 0.28366 0.29640 0.30717 0.31258 0.31384 0.31492 0.32472 0.32954 0.33512 0.33965 0.34658 0.35228 0.36953 0.37190 0.38091 0.38601 0.39248 0.39663 0.40671 0.41052 0.41491 0.42412 0.44306 0.44706 0.45446 0.46881 0.47415 0.48232 0.49898 0.50017 0.52212 0.53727 0.54883 0.56735 0.59228 0.60077 0.60550 0.61482 0.61935 0.62764 0.63804 0.64891 0.67325 0.68918 0.69099 0.69309 0.72853 0.73714 0.74952 0.80063 0.80304 0.81170 0.82268 0.83348 0.84268 0.86451 0.88276 0.89804 0.90394 0.92094 0.93148 0.94891 0.95604 0.96840 0.98168 1.00546 1.03035 1.03256 1.04173 1.04667 1.06689 1.08637 1.09927 1.12209 1.13760 1.17952 1.21781 1.23481 1.26558 1.27905 1.32866 1.34725 1.40981 1.43915 1.45127 1.50405 1.55568 1.62643 1.69169 1.76126 22.24533 22.35051 22.46768 22.49295 22.52738 22.55208 22.58374 22.60323 22.61114 22.64967 22.69347 22.74918 31.36234 31.46879 31.51587 41.46703 41.48456 41.52621 41.57461 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 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0.85376 0.92794 0.90136 0.10060 0.20570 0.14319 1.17442 0.81415 0.76651 0.35525 0.87912 0.87060 0.79069 -0.06046 0.07017 0.19354 1.17417 0.81434 0.72217 0.71931 0.93925 0.88169 0.91846 0.28577 0.15535 0.20234 1.17442 0.81408 0.77409 0.29433 0.84619 0.91740 0.80173 -0.08238 -0.16628 0.13311 1.17468 0.81398 0.80898 0.24349 0.86716 0.75060 0.80543 0.07095 0.12485 0.07769 1.17431 0.81416 0.74466 0.55091 0.90361 0.91361 0.81892 0.07015 0.16452 0.24560 1.17432 0.81413 0.74919 0.54919 0.94715 0.88429 0.80183 0.10469 0.09727 0.22591 1.17434 0.81406 0.76446 0.35426 0.80149 0.91079 0.87677 -0.08649 -0.16277 0.16974 1.17439 0.81407 0.75659 0.55226 0.95083 0.89624 0.76406 0.12497 0.10663 0.20201 1.17440 0.81403 0.75566 0.56464 0.90908 0.93954 0.76072 0.05657 0.15899 0.20627 1.17437 0.81433 0.75199 0.67431 0.73033 0.92547 0.97273 0.08619 0.18108 0.19335 0.50627 0.24782 0.50990 0.24311 0.50778 0.22365 0.50737 0.25176 0.50415 0.25182 0.50831 0.23314 0.50445 0.25621 0.49526 0.20410 0.51373 0.25918 0.50922 0.20611 0.50694 0.20898 0.50684 0.20949 0.50985 0.24817 0.50962 0.24501 0.51272 0.25046 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 O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.263256 -0.241592 -0.231391 -0.228117 0.002539 -0.444417 0.017292 -0.496089 -0.500991 0.146022 -0.812853 0.493306 0.262192 -0.400455 -0.347974 0.383337 -0.342038 -0.339903 -0.504159 0.245913 0.246992 0.268569 0.240867 0.244028 0.258545 0.239341 0.300633 0.227090 0.284667 0.284076 0.283664 0.241973 0.245376 0.236813 0.00000 3.43479507e+00 1.70187572e+00 9.09654534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.7304 4.3257 2.3121 10.0139 -152.1221 -98.4316 -115.5095 -18.8578 8.5440 3.3177 -30.1010 23.5895 6.5116 -18.8578 8.5440 3.3177 487.3101 9.5142 -0.8976 42.1905 12.7116 72.6969 -27.6912 -6.0887 7.2840 0.1285 -14025.2853 -1189.7639 -316.4019 -1019.5551 407.0400 -60.6722 -13.4424 -53.8574 -24.9887 -2179.3532 -2238.1848 -252.3685 -51.2821 -45.9054 29.6692 0 -930.169902 7.298E-9 1.285E-5 -22.3793845,17.5382013,4.8411832,-14.0202982,6.3522268,2.4666276 C01 [X(C12H15N3O4)] 3.4347951 1.7018757 0.9096545 @ -0.000004714 -0.000018924 0.000008392 -0.000007558 -0.000004329 0.000012423 -0.000013052 0.000002015 -0.000001633 -0.000010813 -0.000007233 -0.000004301 0.000004967 -0.000009619 0.000007910 0.000036673 0.000003811 -0.000009910 0.000038558 0.000016495 0.000006566 -0.000021740 0.000011224 -0.000035831 0.000032992 -0.000014449 0.000036243 -0.000026234 -0.000017369 0.000007523 -0.000007753 0.000005717 -0.000000229 -0.000004639 -0.000007000 0.000006806 0.000003393 0.000011458 -0.000014984 0.000000350 0.000006312 -0.000000592 0.000000030 -0.000004745 -0.000005557 -0.000055884 -0.000019267 -0.000001550 0.000021018 0.000015063 0.000000584 0.000025372 0.000006145 -0.000003442 -0.000016137 0.000013575 0.000001443 -0.000002082 -0.000000580 0.000003742 0.000006956 -0.000002377 -0.000000743 -0.000008150 0.000002771 -0.000005196 -0.000004531 0.000000579 -0.000009881 0.000004876 -0.000002323 -0.000005702 0.000003997 0.000001949 0.000008487 -0.000001766 0.000004555 -0.000000272 -0.000001325 0.000010356 0.000000129 0.000002461 0.000003128 0.000000576 0.000002487 0.000004075 0.000001977 -0.000001027 -0.000001610 -0.000001881 -0.000006393 0.000002331 0.000001740 0.000008069 -0.000003428 -0.000002545 0.000002299 -0.000007487 -0.000001563 -0.000000701 -0.000000819 0.000001272 250.14609999999988 AuxInfo=1/0/N:11,19,8,14,15,17,18,9,10,12,16,13,5,6,7,2,3,4,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:34OO1O1O1N2NNCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s5s8;s10;s6;s1s2s9;s12;s12;s7;s14s16;s15s16;s1;s8;s8;s9;s9;s11;s11;s11;s6;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000229880 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14609999999988 0 1 AuxInfo=1/0/N:11,19,8,14,15,17,18,9,10,12,16,13,5,6,7,2,3,4,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:34OO1O1O1N2NNCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s5s8;s10;s6;s1s2s9;s12;s12;s7;s14s16;s15s16;s1;s8;s8;s9;s9;s11;s11;s11;s6;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23780.inp" -scrdir="/scratch/" chk=000229880-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 000229880 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000079 0.000024 0.095281 0.029464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.918496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1285.0653372789 220 516 220 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 34 34 34 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 0 250.14609999999988 AuxInfo=1/0/N:11,19,8,14,15,17,18,9,10,12,16,13,5,6,7,2,3,4,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:34OO1O1O1N2NNCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s5s8;s10;s6;s1s2s9;s12;s12;s7;s14s16;s15s16;s1;s8;s8;s9;s9;s11;s11;s11;s6;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329439 0.000000 12.553441 12.570148 0.000000 11.722953 11.784131 2.285405 0.000000 5.699743 5.323213 7.381869 7.018295 0.000000 6.921447 6.619243 6.385671 6.398337 1.387940 0.000000 11.537096 11.556135 1.297220 1.296470 6.506614 5.675831 0.000000 3.721310 2.925823 9.748295 9.172977 2.411571 3.698914 8.803841 0.000000 2.400697 2.476857 10.612276 10.027080 3.448379 4.630783 9.674767 1.551871 0.000000 4.930858 4.364375 8.624313 8.336321 1.319948 2.325819 7.796300 1.513521 2.546953 0.000000 5.590377 4.972538 9.164922 9.223402 2.514613 2.838044 8.509934 2.617050 3.256536 1.521437 0.000000 7.916399 7.726351 5.024072 5.024313 2.414982 1.396855 4.279300 4.825386 5.752136 3.605639 4.233899 0.000000 1.395640 1.252335 11.940350 11.187729 4.781552 6.048759 10.940528 2.543726 1.521775 3.882606 4.550409 7.131865 0.000000 9.183557 9.021736 4.174381 4.802253 3.708194 2.431021 3.767817 6.101494 6.980659 4.756581 5.046137 1.426994 8.412970 0.000000 7.904415 7.785768 4.809626 4.181709 2.839030 2.461544 3.775110 5.040347 5.967723 4.158643 5.153449 1.426082 7.203651 2.468281 0.000000 10.238866 10.203114 2.373401 2.373494 5.069163 4.208826 1.467041 7.402289 8.290426 6.346367 7.043559 2.812259 9.590316 2.429300 2.436744 0.000000 10.266743 10.177200 2.774041 3.652566 4.867674 3.715487 2.487829 7.278639 8.157269 6.021645 6.425680 2.453353 9.556049 1.400907 2.843571 1.415878 0.000000 9.139359 9.098522 3.655700 2.780891 4.239718 3.731295 2.491813 6.413361 7.307597 5.558930 6.507968 2.446202 8.509514 2.831822 1.401229 1.416580 2.467127 0.000000 1.485651 2.739680 13.919507 12.978810 7.063217 8.329461 12.864952 4.944988 3.777630 6.271565 6.905458 9.315212 2.439935 10.611762 9.229529 11.592768 11.679041 10.438281 0.000000 4.027288 2.572648 10.487422 9.952218 3.192277 4.379504 9.566467 1.107227 2.170255 2.163248 2.841276 5.556378 2.666417 6.776877 5.833581 8.161018 7.986123 7.201363 5.039216 0.000000 3.926825 3.189413 9.435966 8.626278 2.470190 3.854727 8.397686 1.103222 2.184737 2.140420 3.519577 4.733871 2.876388 6.110923 4.635906 7.064197 7.148210 5.934853 5.057808 1.782267 0.000000 2.469275 3.296240 10.171266 9.513436 3.444025 4.563208 9.212734 2.207648 1.102778 2.894216 3.758878 5.519448 2.156782 6.749075 5.613122 7.880186 7.833544 6.877262 3.937915 3.094375 2.495787 0.000000 2.844218 2.991327 10.934271 10.561484 3.818000 4.784774 10.091837 2.200582 1.109195 2.734570 2.890431 6.021288 2.128704 7.110451 6.467240 8.673813 8.368222 7.827373 4.174789 2.599812 3.102380 1.773297 0.000000 6.598336 5.732984 8.923975 9.138798 2.871090 2.857606 8.352622 3.360747 4.257168 2.186245 1.109336 4.169697 5.471990 4.801769 5.213515 6.905291 6.179628 6.502336 7.866846 3.384284 4.139559 4.794615 3.950077 0.000000 5.174301 4.396151 10.262633 10.271632 3.398831 3.914545 9.590140 2.666341 3.042343 2.172140 1.101112 5.311002 4.097538 6.146762 6.156256 8.123134 7.526254 7.532079 6.377207 2.579139 3.723369 3.781862 2.467052 1.777988 0.000000 5.874914 5.654910 8.965929 9.181036 2.894851 2.890360 8.394859 3.359579 3.640346 2.195660 1.109389 4.208137 5.038210 4.840363 5.252130 6.946848 6.219854 6.542924 7.257743 3.780384 4.230905 3.905370 3.099587 1.789464 1.782885 0.000000 7.259207 6.916977 6.758349 7.072500 2.112422 1.027297 6.215586 4.067914 4.908101 2.564179 2.470216 2.091361 6.360836 2.597624 3.377569 4.770999 3.993278 4.535764 8.678887 4.623263 4.459846 4.947251 4.832778 2.308403 3.566083 2.334448 0.000000 9.426475 9.222491 4.832274 5.773860 4.047174 2.661986 4.650729 6.320808 7.151830 4.865297 4.813815 2.191249 8.623016 1.096850 3.462089 3.425465 2.165404 3.928660 10.872633 6.917736 6.511787 7.007793 7.116063 4.457329 5.889125 4.492282 2.381818 0.000000 7.074013 6.938124 5.787897 4.856917 2.490533 2.689224 4.668049 4.346741 5.271295 3.753216 4.989461 2.173510 6.386550 3.449313 1.091598 3.437300 3.934863 2.179323 8.339533 5.161902 3.776642 4.912736 5.914915 5.190376 5.885971 5.225663 3.709357 4.353090 0.000000 11.247458 11.167616 2.427700 3.974712 5.846141 4.610203 2.686758 8.254188 9.111530 6.935862 7.183417 3.455024 10.539467 2.182241 3.936151 2.170194 1.092986 3.447690 12.676907 8.933679 8.182812 8.796777 9.248048 6.861069 8.279960 6.900336 4.714171 2.517554 5.027595 0.000000 9.389110 9.395505 3.977324 2.434129 4.915896 4.635127 2.689053 6.883134 7.746111 6.224032 7.315523 3.447904 8.828746 3.924601 2.179577 2.168568 3.446195 1.093237 10.610979 7.677093 6.255250 7.261616 8.378826 7.369160 8.292610 7.409391 5.511303 5.021444 2.538220 4.331567 0.000000 2.134402 2.732718 14.580913 13.743823 7.505003 8.743530 13.562075 5.254712 4.121545 6.563574 6.996590 9.831229 2.733823 11.093521 9.866374 12.242803 12.233218 11.131659 1.102893 5.152834 5.532887 4.505008 4.304520 7.915807 6.315792 7.380946 8.990321 11.265850 9.012600 13.207838 11.372627 0.000000 2.133501 2.718422 13.944095 12.862689 7.178942 8.511760 12.835683 5.046663 4.142990 6.478342 7.275167 9.426486 2.732193 10.779934 9.208849 11.602286 11.792890 10.375612 1.102660 5.078235 4.953864 4.327500 4.748745 8.170283 6.802396 7.745616 8.954581 11.122418 8.248371 12.825767 10.459669 1.797634 0.000000 2.060073 3.803640 14.311088 13.340792 7.702338 8.922642 13.258595 5.749389 4.458889 6.987031 7.619597 9.849112 3.316695 11.120816 9.726358 12.027399 12.144212 10.880918 1.098604 5.973573 5.835705 4.391457 4.796449 8.633492 7.138928 7.847506 9.281878 11.397646 8.850885 13.130699 11.018876 1.817060 1.816863 0.000000 C12H15N3O4 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 0 250.14609999999988 AuxInfo=1/0/N:11,19,8,14,15,17,18,9,10,12,16,13,5,6,7,2,3,4,1/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:34OO1O1O1N2NNCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s5s8;s10;s6;s1s2s9;s12;s12;s7;s14s16;s15s16;s1;s8;s8;s9;s9;s11;s11;s11;s6;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9777082 0.0969999 0.0906571 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= 10440 NPrTT= 53745 LenC2= 8155 LenP2D= 26048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.68D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 201 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -929.695754273331 -929.821823850579 -0.126069577248 -929.931989087798 -0.110165237219 -926.653539090898 3.278449996899 -929.775967399062 -3.122428308164 -930.079313915020 -0.303346515958 -930.050843570955 0.028470344066 -930.017248696633 0.033594874322 -930.162976651459 -0.145727954826 -930.168458287913 -0.005481636454 -930.169466389952 -0.001008102040 -930.169876778660 -0.000410388708 -930.169911146632 -0.000034367972 -930.169896539348 0.000014607284 -930.169893620237 0.000002919111 -930.169896835291 -0.000003215055 -930.169896909518 -0.000000074226 -930.169897041317 -0.000000131800 -930.169897058792 -0.000000017475 -930.169897060938 -0.000000002146 -930.169897061113 -0.000000000175 -930.169897061109 0.000000000005 -930.169897061092 0.000000000016 -930.169897061 23 9.259396731671e+02 -4.742989469525e+03 1.601814562017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907242. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.39D+03 3.26D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 4.76D+02 5.23D+00. 102 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.77D+00 1.49D-01. 102 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.88D-03 6.63D-03. 75 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 3.59D-07 8.47D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 4.09D-11 6.76D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 9.68D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 499 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.766 -33.739 168.587 -10.946 -11.485 100.642 675.275 -99.135 378.001 -42.778 -42.595 190.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2087.600S Fri Jan 5 02:26:53 2018 -18.82058 -18.77963 -18.77945 -18.77416 -14.19157 -14.08048 -14.05381 -10.04201 -9.98011 -9.96731 -9.96066 -9.96007 -9.93357 -9.93347 -9.93204 -9.93125 -9.93078 -9.92245 -9.92231 -1.08710 -1.02084 -0.95886 -0.94315 -0.93131 -0.83038 -0.79495 -0.74521 -0.71875 -0.70435 -0.69210 -0.67135 -0.63553 -0.61141 -0.58959 -0.54549 -0.54121 -0.51542 -0.50854 -0.47945 -0.47022 -0.46146 -0.44948 -0.44247 -0.43816 -0.42677 -0.42008 -0.41739 -0.41281 -0.40653 -0.40324 -0.39840 -0.38741 -0.38328 -0.37568 -0.36504 -0.35296 -0.34711 -0.33188 -0.32679 -0.32133 -0.31565 -0.27071 -0.26939 -0.25417 -0.25225 -0.24555 -0.24189 -0.23894 -0.21937 -0.19995 -0.11984 -0.06518 -0.05876 -0.05534 -0.01841 0.02097 0.03265 0.06564 0.06953 0.08090 0.08629 0.09042 0.09505 0.10449 0.11703 0.11901 0.12330 0.13149 0.13653 0.14444 0.14782 0.14887 0.15326 0.15648 0.16222 0.16869 0.17698 0.18550 0.19465 0.19894 0.20510 0.21419 0.21704 0.21784 0.22151 0.24094 0.25505 0.25766 0.26128 0.27442 0.27977 0.28367 0.29641 0.30717 0.31260 0.31385 0.31493 0.32472 0.32955 0.33512 0.33967 0.34658 0.35229 0.36953 0.37190 0.38091 0.38600 0.39249 0.39663 0.40671 0.41052 0.41491 0.42412 0.44306 0.44706 0.45446 0.46881 0.47414 0.48231 0.49898 0.50017 0.52212 0.53727 0.54883 0.56735 0.59228 0.60076 0.60551 0.61481 0.61936 0.62765 0.63806 0.64892 0.67325 0.68918 0.69099 0.69309 0.72853 0.73714 0.74951 0.80064 0.80306 0.81170 0.82268 0.83348 0.84268 0.86451 0.88276 0.89805 0.90394 0.92095 0.93148 0.94891 0.95604 0.96840 0.98168 1.00546 1.03035 1.03257 1.04173 1.04667 1.06690 1.08637 1.09927 1.12211 1.13763 1.17953 1.21781 1.23482 1.26558 1.27905 1.32868 1.34725 1.40980 1.43915 1.45126 1.50406 1.55568 1.62643 1.69169 1.76126 22.24533 22.35051 22.46768 22.49295 22.52738 22.55208 22.58374 22.60323 22.61114 22.64967 22.69347 22.74919 31.36234 31.46879 31.51587 41.46703 41.48457 41.52621 41.57461 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 O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.263253 -0.241588 -0.231389 -0.228117 0.002529 -0.444449 0.017278 -0.496111 -0.500996 0.146077 -0.812883 0.493383 0.262178 -0.400554 -0.347950 0.383428 -0.342048 -0.339993 -0.504131 0.245914 0.246989 0.268564 0.240867 0.244034 0.258551 0.239346 0.300633 0.227105 0.284669 0.284080 0.283690 0.241969 0.245370 0.236808 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 O O O O N N N C C C C C C C C C C C C -0.263253 -0.241588 -0.231389 -0.228117 0.002529 -0.143815 0.017278 -0.003208 0.008436 0.146077 -0.070952 0.493383 0.262178 -0.173450 -0.063281 0.383428 -0.057969 -0.056303 0.220017 0.00000 -3.42204849e+00 1.78907236e+00 -7.81313829e-01 3.58766148e+02 -3.37394212e+01 1.68586773e+02 -1.09464048e+01 -1.14849413e+01 1.00641901e+02 -5.9492 -0.0005 0.0002 0.0004 3.3399 7.9634 15.0011 23.3782 32.1150 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9623 23.3345 32.0750 42.3517 61.5652 75.4583 85.1003 87.8075 115.2935 133.0604 146.9531 173.8506 186.8969 204.5071 235.4877 264.9195 292.3005 318.4107 344.2861 377.7168 414.9982 425.1588 477.1696 492.4061 503.7815 522.7120 553.0298 569.9324 589.8677 628.1363 648.0898 666.5591 681.1898 733.1254 764.6702 780.4621 814.2808 824.4308 856.0127 864.0811 866.7853 944.4497 971.4121 977.5792 991.2691 1001.3827 1006.9310 1020.4005 1047.6723 1094.2639 1097.4682 1112.7611 1115.1840 1136.1826 1148.5428 1169.9237 1179.2992 1227.7893 1253.5784 1269.6060 1283.6967 1291.9712 1309.9975 1344.9320 1350.6306 1388.3377 1394.7120 1422.2716 1441.5288 1444.6669 1452.6553 1460.3922 1463.2493 1463.8518 1477.7702 1486.0931 1521.3799 1589.9894 1599.6995 1620.3532 1643.7042 2955.6403 2987.1850 2999.3230 3006.9889 3025.6082 3068.8204 3089.1499 3102.3729 3109.7364 3126.1033 3153.3985 3175.3512 3184.1659 3197.3007 3439.4849 5.7283 6.3760 5.0811 3.2924 4.6450 5.2428 4.4470 1.0994 2.6036 5.2363 1.7312 2.5833 3.3507 4.6546 4.0198 4.8599 5.7732 4.3661 3.3637 4.2313 2.8885 3.2373 2.2682 4.0112 3.5488 4.2895 3.6909 2.5167 2.5202 7.0326 6.6584 4.8794 4.3278 4.7236 2.4636 3.0706 3.7003 1.3531 4.2344 1.5378 3.8983 4.8083 1.6966 1.3305 2.9709 1.3240 2.1692 1.9837 3.4320 2.6539 2.6832 1.2706 1.3483 2.7813 1.4549 1.3408 1.4870 5.4555 1.4982 2.0391 1.4493 1.3448 1.9730 3.0221 2.5390 1.2770 3.8165 1.1886 1.3666 2.3500 1.0501 1.2132 1.1272 1.0735 1.0464 1.9864 2.2659 5.4659 7.6570 6.5276 9.0553 1.0403 1.0654 1.0634 1.0296 1.0974 1.0937 1.0994 1.0950 1.1047 1.0904 1.1050 1.0894 1.0944 1.0960 1.0748 0.0007 0.0020 0.0031 0.0035 0.0104 0.0176 0.0190 0.0050 0.0204 0.0546 0.0220 0.0460 0.0690 0.1147 0.1313 0.2010 0.2906 0.2608 0.2349 0.3557 0.2931 0.3448 0.3043 0.5730 0.5307 0.6905 0.6651 0.4816 0.5166 1.6348 1.6477 1.2773 1.1832 1.4958 0.8487 1.1020 1.4456 0.5418 1.8281 0.6765 1.7256 2.5270 0.9433 0.7492 1.7200 0.7822 1.2959 1.2170 2.2195 1.8723 1.9041 0.9270 0.9879 2.1154 1.1308 1.0813 1.2185 4.8454 1.3872 1.9365 1.4071 1.3226 1.9948 3.2208 2.7289 1.4502 4.3740 1.4167 1.6732 2.8897 1.3056 1.5244 1.4220 1.3553 1.3463 2.5847 3.0900 8.1414 11.5447 10.0977 14.4145 5.3543 5.6015 5.6363 5.4848 5.9188 6.0686 6.1812 6.2096 6.2943 6.2786 6.4737 6.4715 6.5379 6.6013 7.4913 1.6967 1.8988 0.3971 0.2155 0.6400 1.0899 0.4375 0.2168 2.3351 2.5481 2.0683 2.8432 5.3507 4.2257 3.5701 8.5040 4.5246 27.3646 7.0374 0.1239 9.6882 4.2310 18.9618 12.6236 5.8387 4.0263 10.3510 16.2788 26.3824 2.4958 5.3626 25.6887 2.0792 2.8911 1.5010 19.3169 11.0390 22.7841 7.2810 60.5184 15.0547 13.7494 4.9688 1.6687 4.7148 0.0466 45.6654 7.8361 27.8698 36.1782 48.4053 2.6236 29.3867 431.1528 21.3375 200.4112 35.2853 722.7278 49.6678 50.3229 40.8355 38.8996 92.3918 48.1695 61.5974 27.4115 84.1476 25.3185 18.3210 2.2571 15.1906 46.0796 15.9519 24.5540 12.1786 38.4947 109.1912 23.1538 6.0495 531.6202 169.7875 20.8407 9.8330 9.5787 34.9378 16.1665 2.2598 13.5344 17.0634 25.5589 12.7173 14.9158 0.3784 1.8425 0.9047 37.1046 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.19 0.20 -0.05 0.10 -0.20 0.14 0.04 0.07 0.04 0.08 0.07 0.10 0.01 -0.07 -0.06 0.00 -0.06 -0.07 0.06 0.06 0.05 0.02 -0.09 -0.03 -0.04 -0.03 0.01 0.01 -0.08 -0.05 -0.01 -0.08 -0.04 0.02 -0.03 -0.05 -0.03 -0.03 0.05 0.00 -0.02 -0.06 0.04 -0.02 -0.01 0.04 0.02 0.02 0.01 0.01 -0.03 0.06 0.01 0.02 -0.20 0.24 -0.02 0.06 -0.12 0.02 0.03 -0.11 -0.08 -0.09 -0.02 -0.04 -0.05 -0.01 0.04 0.02 -0.08 -0.07 0.00 -0.08 0.00 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