Gaussian 09 GINC-KIMIK2124 CBGUSER 000089407 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:11,12,13,15,7,9,8,6,10,14,5,4,3,1,2/E:(1,2)/CRV:10.3,13.1/rA:36OOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s1s7;s2s8;s6;s6;s10;s2s3;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15279.inp" -scrdir="/scratch/" chk=000089407.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089407 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 5 9 10 14 14 5 7 8 6 16 11 12 17 9 18 19 10 20 21 22 23 13 24 25 26 27 28 29 30 31 32 33 15 34 35 36 1.4404 1.4341 1.4273 1.3651 1.2236 1.465 1.4594 1.456 1.5211 1.098 1.5291 1.5291 1.0976 1.514 1.0936 1.0976 1.5306 1.0963 1.0981 1.0934 1.0958 1.5233 1.0969 1.0952 1.0955 1.0952 1.095 1.096 1.0946 1.0937 1.0958 1.0957 1.4987 1.0927 1.093 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 10 5 5 7 1 1 1 4 4 6 5 5 5 11 11 12 4 4 4 9 9 18 4 4 4 10 10 20 1 1 1 7 7 22 2 2 2 8 8 13 6 6 6 25 25 26 6 6 6 28 28 29 10 10 10 31 31 32 2 2 3 14 14 14 34 34 35 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 14 7 8 8 4 6 16 6 16 16 11 12 17 12 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 13 24 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 15 15 34 35 36 35 36 36 105.619 115.5938 102.7089 113.3513 112.2509 108.4647 108.4713 105.9364 111.4439 111.8654 110.4317 110.7863 110.7964 109.1141 110.3593 107.8164 107.8652 100.8558 113.8214 111.7031 111.1525 109.7352 109.3124 112.1171 110.0185 109.5665 111.1863 108.3944 105.3106 105.2496 109.4387 108.3772 112.6393 112.0117 108.9718 108.7395 107.6117 107.6522 113.0949 111.4599 108.0761 112.0694 110.4251 110.8517 107.5045 108.2105 107.6082 112.0444 110.0664 112.2001 107.1649 108.4247 106.6731 112.1938 110.8496 110.2525 108.6502 108.1962 106.4955 126.268 109.6776 124.0544 109.8387 109.7865 109.3609 110.6669 108.5802 108.5744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 14 14 14 10 10 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 1 1 1 4 4 4 16 16 16 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 2 8 8 8 24 24 24 2 2 2 3 3 3 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 5 5 5 9 9 9 10 10 10 14 14 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 4 6 16 7 22 23 8 13 24 3 15 1 6 16 1 6 16 9 18 19 9 18 19 10 20 21 10 20 21 11 12 17 11 12 17 11 12 17 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 22 23 1 22 23 1 22 23 2 13 24 2 13 24 2 13 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 -3.6785 -124.8704 116.5653 -21.5225 -142.8083 98.4721 -59.5987 177.5627 61.2902 -30.0044 149.9704 28.1409 147.4829 -88.3405 149.4845 -91.1735 33.0031 -39.4538 -158.552 77.0582 -161.5459 79.3558 -45.0339 -177.5838 -53.3023 62.0224 -61.7642 62.5173 177.8419 -56.0442 66.7912 -174.5936 -175.3823 -52.5469 66.0684 59.6365 -177.5281 -58.9129 65.3128 -174.8645 -55.7033 -57.7756 62.047 -178.7918 -175.3542 -55.5315 63.6297 -59.9243 -179.0608 62.3205 63.1582 -55.9782 -174.597 -179.2933 61.5703 -57.0485 38.5262 157.6989 -79.034 159.5342 -81.2931 41.974 -79.432 39.7407 163.0078 -177.8301 -58.3577 63.6525 58.5403 178.0127 -59.9771 -56.7582 62.7142 -175.2756 -175.7284 62.6064 -55.0638 64.1526 -57.5127 -175.1829 -59.7343 178.6005 60.9302 60.8304 -61.0763 179.8963 -119.1942 118.8991 -0.1283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 8122 LenP2D= 26722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.02D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00168 0.00270 0.00285 0.00379 0.00419 0.00460 0.00644 0.00838 0.00985 0.02238 0.02384 0.03568 0.03985 0.04137 0.04449 0.04567 0.04743 0.04759 0.05001 0.05162 0.05267 0.05491 0.05543 0.05617 0.05634 0.05643 0.05660 0.05754 0.05806 0.05829 0.06247 0.07301 0.07514 0.08028 0.08153 0.08441 0.08885 0.09150 0.11188 0.11325 0.12745 0.13978 0.15678 0.15840 0.15993 0.16002 0.16007 0.16012 0.16031 0.16052 0.16096 0.16254 0.16413 0.16579 0.16709 0.17029 0.17151 0.17260 0.19630 0.19699 0.22540 0.23062 0.24839 0.26021 0.26131 0.28839 0.29320 0.29775 0.29819 0.30958 0.31398 0.32689 0.33505 0.33809 0.33896 0.33910 0.33965 0.34033 0.34131 0.34151 0.34166 0.34173 0.34194 0.34221 0.34230 0.34242 0.34340 0.34346 0.34400 0.34420 0.34455 0.34482 0.34558 0.34856 0.34955 0.38164 0.38669 0.39750 0.40877 0.52135 0.91711 RFO step: Lambda=-1.72425080D-08. 1 2 3 0.00113278 0.00000203 0.00000000 0.00000195 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.79731 2.80043 2.84240 2.64643 2.36825 2.82672 2.81194 2.78672 2.92299 2.11512 2.92211 2.91582 2.10171 2.90144 2.08567 2.10839 2.92221 2.11115 2.08938 2.08287 2.09298 2.88414 2.08948 2.08794 2.08851 2.09183 2.08824 2.08869 2.08704 2.08580 2.08754 2.08493 2.85989 2.08214 2.08869 2.07851 1.88492 2.04012 1.86030 1.99538 2.01422 1.84137 1.94025 1.84974 1.97773 1.94374 1.90629 1.91775 1.95054 1.85345 1.95026 1.89376 1.89454 1.76856 1.94283 1.95445 1.96154 1.94191 1.89362 1.94082 1.95004 1.90156 1.89867 1.88906 1.88182 1.81701 1.87777 1.91762 1.98369 1.94265 1.92074 1.87542 1.85839 1.87149 1.98642 1.91416 1.95197 1.92245 1.93442 1.94757 1.88987 1.88338 1.88427 1.92275 1.93173 1.93099 1.88887 1.89314 1.89529 1.90065 1.93013 1.94015 1.89474 1.90453 1.89297 2.15372 1.92707 2.20236 1.93300 1.91242 1.91453 1.87697 1.92832 1.89789 0.03247 -2.11814 2.09569 -0.41951 -2.52979 1.66245 -1.50710 2.64153 0.54957 -0.02028 3.11311 0.38474 2.51133 -1.61438 2.63189 -1.52471 0.63276 -0.62817 -2.71698 1.44298 -2.86431 1.33006 -0.79316 2.76144 -1.39657 0.68078 -1.35467 0.77050 2.84785 -1.19697 0.97841 3.04143 3.01590 -1.09191 0.97111 0.83804 3.01341 -1.20675 1.07388 -3.11821 -1.01757 -1.10165 0.98943 3.09008 3.09333 -1.09876 1.00188 -1.15035 3.04452 0.94282 1.00679 -1.08153 3.09995 3.09452 1.00621 -1.09550 0.63622 2.67407 -1.42863 2.71166 -1.53368 0.64681 -1.44393 0.59392 2.77440 3.01614 -1.21402 0.98737 0.86133 2.91436 -1.16744 -1.17893 0.87410 3.07549 3.04029 0.95969 -1.14410 0.97745 -1.10315 3.07625 -1.20389 2.99869 0.89491 0.71858 -1.34926 2.85166 -2.43150 1.78384 -0.29842 0.00003 0.00001 0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00436 -0.00432 -0.00395 2.79744 2.80051 2.84262 2.64641 2.36823 2.82664 2.81198 2.78681 2.92295 2.11515 2.92209 2.91584 2.10172 2.90139 2.08565 2.10841 2.92214 2.11115 2.08938 2.08287 2.09297 2.88407 2.08947 2.08793 2.08852 2.09183 2.08824 2.08870 2.08704 2.08581 2.08753 2.08493 2.85990 2.08209 2.08876 2.07850 1.88487 2.04009 1.86017 1.99534 2.01415 1.84137 1.94013 1.84973 1.97782 1.94373 1.90634 1.91775 1.95053 1.85349 1.95025 1.89374 1.89454 1.76853 1.94282 1.95442 1.96167 1.94185 1.89363 1.94078 1.94998 1.90156 1.89873 1.88914 1.88177 1.81704 1.87779 1.91753 1.98368 1.94270 1.92074 1.87536 1.85836 1.87145 1.98648 1.91423 1.95196 1.92244 1.93440 1.94757 1.88989 1.88339 1.88428 1.92276 1.93173 1.93098 1.88889 1.89312 1.89529 1.90062 1.93019 1.94017 1.89476 1.90448 1.89295 2.15379 1.92703 2.20233 1.93315 1.91218 1.91456 1.87699 1.92854 1.89770 0.03173 -2.11891 2.09493 -0.41907 -2.52936 1.66292 -1.50675 2.64185 0.54994 -0.02085 3.11225 0.38548 2.51196 -1.61362 2.63240 -1.52431 0.63330 -0.62865 -2.71759 1.44240 -2.86458 1.32966 -0.79353 2.76116 -1.39685 0.68042 -1.35523 0.76995 2.84721 -1.19702 0.97833 3.04137 3.01588 -1.09196 0.97108 0.83793 3.01328 -1.20686 1.07389 -3.11820 -1.01757 -1.10163 0.98947 3.09010 3.09338 -1.09871 1.00193 -1.15049 3.04435 0.94265 1.00663 -1.08171 3.09977 3.09434 1.00599 -1.09571 0.63626 2.67414 -1.42854 2.71173 -1.53357 0.64694 -1.44381 0.59407 2.77458 3.01613 -1.21406 0.98741 0.86138 2.91437 -1.16734 -1.17891 0.87409 3.07556 3.04032 0.95968 -1.14414 0.97753 -1.10310 3.07626 -1.20393 2.99862 0.89480 0.71453 -1.35328 2.84801 -2.43586 1.77952 -0.30238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.008068 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.684966e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 5 9 10 14 14 5 7 8 6 16 11 12 17 9 18 19 10 20 21 22 23 13 24 25 26 27 28 29 30 31 32 33 15 34 35 36 1.4803 1.4819 1.5041 1.4004 1.2532 1.4958 1.488 1.4747 1.5468 1.1193 1.5463 1.543 1.1122 1.5354 1.1037 1.1157 1.5464 1.1172 1.1057 1.1022 1.1076 1.5262 1.1057 1.1049 1.1052 1.1069 1.1051 1.1053 1.1044 1.1038 1.1047 1.1033 1.5134 1.1018 1.1053 1.0999 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 10 5 5 7 1 1 1 4 4 6 5 5 5 11 11 12 4 4 4 9 9 18 4 4 4 10 10 20 1 1 1 7 7 22 2 2 2 8 8 13 6 6 6 25 25 26 6 6 6 28 28 29 10 10 10 31 31 32 2 2 3 14 14 14 34 34 35 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 14 7 8 8 4 6 16 6 16 16 11 12 17 12 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 13 24 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 15 15 34 35 36 35 36 36 107.998 116.8905 106.5874 114.3267 115.4065 105.5028 111.1682 105.9823 113.3155 111.3679 109.2224 109.8788 111.7577 106.1946 111.7415 108.5045 108.5493 101.3308 111.3158 111.9818 112.3879 111.263 108.4966 111.2006 111.729 108.9516 108.7858 108.2349 107.8202 104.1069 107.5884 109.8714 113.6571 111.3057 110.0506 107.4536 106.4778 107.2282 113.8133 109.6736 111.8394 110.1481 110.8338 111.5878 108.2818 107.9096 107.961 110.1656 110.6798 110.6375 108.2242 108.4691 108.592 108.8992 110.588 111.1626 108.5607 109.1214 108.4591 123.3988 110.4131 126.1862 110.7525 109.5738 109.6946 107.5427 110.4844 108.7412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 5 14 14 14 10 10 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 1 1 1 4 4 4 16 16 16 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 2 8 8 8 24 24 24 2 2 2 3 3 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 5 5 5 9 9 9 10 10 10 14 14 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 4 6 16 7 22 23 8 13 24 3 15 1 6 16 1 6 16 9 18 19 9 18 19 10 20 21 10 20 21 11 12 17 11 12 17 11 12 17 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 22 23 1 22 23 1 22 23 2 13 24 2 13 24 2 13 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 1.8606 -121.3603 120.0742 -24.0363 -144.9466 95.2513 -86.3503 151.3484 31.4882 -1.1617 178.3682 22.0442 143.8884 -92.4973 150.7962 -87.3597 36.2547 -35.9915 -155.6717 82.6769 -164.1128 76.2069 -45.4445 158.219 -80.0176 39.006 -77.617 44.1465 163.17 -68.5811 56.0586 174.261 172.7983 -62.5621 55.6404 48.0163 172.6559 -69.1416 61.5289 -178.6606 -58.3023 -63.1201 56.6904 177.0487 177.235 -62.9545 57.4038 -65.91 174.4383 54.0196 57.6846 -61.9671 177.6142 177.303 57.6514 -62.7673 36.4528 153.2128 -81.8546 155.3668 -87.8732 37.0594 -82.7311 34.0289 158.9615 172.8119 -69.5581 56.572 49.3505 166.9806 -66.8894 -67.5477 50.0824 176.2124 174.1956 54.986 -65.5519 56.0036 -63.206 176.2561 -68.978 171.8124 51.2745 41.1716 -77.307 163.3879 -139.3147 102.2067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:11,12,13,15,7,9,8,6,10,14,5,4,3,1,2/E:(1,2)/CRV:10.3,13.1/rA:36OOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s1s7;s2s8;s6;s6;s10;s2s3;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.956220 0.000000 5.931342 2.310107 0.000000 2.357473 3.705159 4.240695 0.000000 1.440368 4.845650 5.065539 1.465038 0.000000 2.403513 5.520737 6.161859 2.467722 1.521139 0.000000 2.343302 4.253787 4.279243 1.459425 2.284079 3.593997 0.000000 3.611368 2.404896 3.091069 1.456028 2.440772 3.258850 2.420584 0.000000 1.434128 5.695177 5.689709 2.292240 2.289913 3.405386 1.513988 3.619324 0.000000 4.772706 1.427305 2.783935 2.478059 3.802418 4.581390 2.950365 1.530573 4.371762 0.000000 2.842450 6.888920 7.267765 3.813957 2.510576 1.529120 4.705134 4.598191 4.164980 6.013775 0.000000 2.953497 5.967068 6.965061 2.879308 2.510750 1.529145 3.868442 3.898006 3.518614 4.870000 2.510672 0.000000 5.273348 2.381877 4.240677 2.993713 4.372324 4.798513 3.577726 2.547982 4.773144 1.523304 6.322990 4.622772 0.000000 6.199566 1.365062 1.223561 4.214637 5.126095 5.974336 4.602351 2.846778 6.040622 2.363034 7.178789 6.696089 3.651759 0.000000 7.273952 2.342475 2.407666 5.337270 6.066238 6.693513 5.937696 3.890305 7.310034 3.602140 7.796049 7.515323 4.671180 1.498682 0.000000 2.036843 4.845875 4.676532 2.133099 1.097997 2.164617 2.792733 2.558981 2.975716 4.035973 2.757467 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13232 0.85937 0.94326 0.90678 1.17605 0.95934 1.30555 0.38249 0.15632 0.42066 1.13229 0.85935 0.94479 0.88726 1.08849 1.26091 1.11536 0.28635 0.40799 0.25192 1.13248 0.85919 0.97453 0.84474 1.10842 1.14064 1.14932 0.38432 0.31691 0.30826 1.15938 0.83072 0.83263 0.78843 0.93381 0.90417 1.19641 0.09168 0.04054 0.35001 1.17444 0.81390 0.75243 0.53102 0.79631 0.84071 0.91082 0.02180 -0.00744 0.17025 1.17430 0.81408 0.73202 0.51900 0.88154 0.88810 0.86745 0.06571 0.09329 0.01499 1.17425 0.81414 0.73550 0.61114 0.91222 0.82788 0.93671 0.09465 0.08901 0.22199 1.17425 0.81412 0.73242 0.63766 0.81435 0.91275 0.94576 0.04153 0.16742 0.21013 1.17433 0.81413 0.74709 0.60319 0.87939 0.79975 0.94504 0.09641 0.10912 0.19455 1.17436 0.81405 0.74655 0.52917 0.74014 0.90866 0.92974 0.00885 0.10270 0.02883 1.17422 0.81429 0.72561 0.68729 0.89508 0.92246 0.90619 0.18857 0.22840 0.18119 1.17422 0.81429 0.72597 0.68647 0.92319 0.91846 0.88153 0.22679 0.21007 0.17429 1.17418 0.81427 0.72621 0.69268 0.93983 0.93731 0.85943 0.21085 0.23761 0.12555 1.17457 0.81394 0.81147 0.21005 0.78986 0.87857 0.79916 0.10437 0.08443 0.08901 1.17414 0.81430 0.72985 0.69668 0.92140 0.88549 0.95619 0.19073 0.16864 0.22016 0.52617 0.25791 0.52191 0.28055 0.51948 0.24364 0.51883 0.26121 0.51999 0.23814 0.51840 0.24701 0.52033 0.25641 0.52092 0.27635 0.52147 0.23374 0.51162 0.24369 0.51545 0.27413 0.51646 0.27572 0.51399 0.26043 0.51576 0.27428 0.51328 0.24641 0.51071 0.25174 0.51251 0.26630 0.51239 0.25838 0.50735 0.24290 0.50832 0.24798 0.50854 0.24765 1.0163 -0.7189 -1.5039 1.9522 -99.1482 -85.2300 -97.6738 -6.2755 -0.6770 -3.8487 -5.1309 8.7874 -3.6565 -6.2755 -0.6770 -3.8487 59.6324 20.5817 2.2028 2.5879 -19.0141 -14.6625 2.4550 1.1830 3.3916 -11.7652 -3750.3227 -857.8371 -752.7048 -103.6991 22.5036 -35.1006 22.9375 -25.2688 1.3144 -749.6114 -820.2976 -264.5067 -36.3252 -2.7193 -10.5194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:11,12,13,15,7,9,8,6,10,14,5,4,3,1,2/E:(1,2)/CRV:10.3,13.1/rA:36OOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s1s7;s2s8;s6;s6;s10;s2s3;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.084818 0.000000 6.274115 2.337513 0.000000 2.369050 3.777379 4.314284 0.000000 1.480272 4.943892 5.545047 1.495834 0.000000 2.497467 5.533448 6.629259 2.541958 1.546777 0.000000 2.379622 4.442349 4.201469 1.488013 2.392185 3.706714 0.000000 3.664873 2.459452 3.344460 1.474671 2.495904 3.319866 2.504343 0.000000 1.481923 5.873469 5.726565 2.338654 2.396435 3.523707 1.535374 3.710261 0.000000 4.857825 1.504131 2.786373 2.493035 3.822153 4.434397 3.192996 1.546365 4.546797 0.000000 3.057946 6.816902 7.848619 3.881423 2.531835 1.546316 4.873331 4.583604 4.416973 5.849485 0.000000 2.964790 6.135185 7.257167 3.078116 2.557873 1.542987 4.013060 4.109757 3.580446 4.839756 2.557245 0.000000 5.371635 2.427767 4.168992 3.125173 4.295579 4.407585 4.056251 2.574182 5.130464 1.526222 5.888356 4.455675 0.000000 6.617002 1.400431 1.253225 4.460329 5.641611 6.497944 4.748879 3.204452 6.268142 2.475690 7.716613 7.178769 3.676596 0.000000 7.951937 2.393739 2.469916 5.825757 6.885311 7.642484 6.210742 4.457224 7.715201 3.797352 8.762747 8.422448 4.767443 1.513388 0.000000 2.087190 5.000347 5.492611 2.170331 1.119273 2.187529 2.944719 2.634181 3.116123 4.151037 2.671025 3.515863 4.847353 5.558950 6.666180 0.000000 3.420431 4.908215 6.325440 2.714642 2.142206 1.112179 4.119422 2.995672 4.300341 3.990835 2.172482 2.170160 3.834742 5.993552 7.010394 2.531124 0.000000 3.337917 4.337434 3.959731 2.150883 3.341185 4.469871 1.103690 2.922062 2.205981 3.050486 5.768080 4.503915 3.821746 4.591315 6.101727 3.978809 4.785401 0.000000 2.839720 4.484171 3.794486 2.168377 2.861606 4.349753 1.115712 2.711836 2.201057 3.520662 5.341428 4.924530 4.680527 4.495984 5.884972 3.005722 4.706713 1.801184 0.000000 3.952716 2.599423 2.827297 2.154662 2.952414 4.044526 2.695530 1.117174 3.984065 2.179903 5.099816 5.006113 3.508306 2.862299 4.047743 2.722721 3.804583 3.199837 2.421283 0.000000 4.004471 2.739087 4.128877 2.110967 2.595839 2.974956 3.420885 1.105655 4.391050 2.164191 4.112520 3.961299 2.731940 3.703627 4.702678 2.581299 2.341080 3.933755 3.657151 1.796266 0.000000 2.097164 6.648656 6.161075 3.306162 3.266703 4.465067 2.220438 4.558641 1.102206 5.403551 5.145325 4.569495 6.121565 6.859649 8.293210 3.759986 5.291521 2.781131 2.456745 4.621897 5.293143 0.000000 2.130395 6.249806 6.287683 2.782160 2.949270 3.679842 2.195404 4.217272 1.107558 4.809703 4.664139 3.254971 5.095243 6.775604 8.254882 3.883184 4.475948 2.446727 3.104105 4.707492 4.852321 1.810694 0.000000 4.944828 2.114275 2.397159 2.721940 4.194286 5.017799 2.876961 2.182909 4.309581 1.105705 6.457669 5.267517 2.192600 2.549898 4.016090 4.599326 4.773857 2.410871 3.170034 2.555232 3.081733 5.043965 4.541468 0.000000 2.734578 7.518720 8.305319 4.216093 2.787420 2.188344 4.913522 5.156428 4.135957 6.449025 1.104889 2.833373 6.570717 8.323845 9.454452 2.989221 3.093792 5.836277 5.366731 5.595323 4.877091 4.695012 4.366447 6.911102 0.000000 4.053427 7.416949 8.670367 4.719165 3.502136 2.197311 5.805670 5.344855 5.341662 6.481762 1.105194 2.792833 6.292474 8.431206 9.417876 3.706650 2.538415 6.621928 6.354855 5.963494 4.745019 6.111959 5.433909 7.165972 1.791184 0.000000 3.460418 6.747936 7.724497 4.148575 2.783897 2.208161 5.148521 4.585045 4.872550 5.973969 1.106947 3.526538 6.198504 7.553667 8.479735 2.454366 2.514448 6.124351 5.405236 4.904191 4.016860 5.516742 5.325763 6.642165 1.788388 1.789218 0.000000 2.679815 6.941577 7.802173 3.529288 2.856536 2.185760 4.110046 4.782447 3.269321 5.577681 2.789210 1.105051 5.326218 7.875008 9.188448 3.821978 3.092081 4.627174 5.014512 5.567047 4.785798 4.104862 2.822795 5.845613 2.614733 3.102444 3.822921 0.000000 4.007026 6.722351 8.081893 4.048273 3.517612 2.192490 5.082697 4.893394 4.678569 5.516028 2.831391 1.105288 4.887867 7.876403 9.034113 4.357818 2.499039 5.520491 5.991781 5.843257 4.561170 5.651544 4.287233 6.048889 3.232921 2.616213 3.831781 1.790740 0.000000 3.236567 5.511123 6.625422 2.705299 2.768649 2.191296 3.581264 3.709923 3.408147 4.133195 3.517501 1.104416 3.626938 6.565079 7.858971 3.824977 2.531529 3.830252 4.601239 4.699552 3.743481 4.469303 2.941627 4.464406 3.826380 3.820824 4.373790 1.792798 1.794375 0.000000 4.767287 3.391990 4.843201 2.771938 3.848664 3.831485 3.685188 2.780350 4.497805 2.153814 5.358144 3.577969 1.103756 4.555373 5.764135 4.613975 3.453337 3.456399 4.521014 3.834602 2.988940 5.536747 4.283554 2.577252 5.942862 5.734062 5.844069 4.392244 4.029848 2.641887 0.000000 5.743599 2.630571 4.746834 3.592715 4.489170 4.331624 4.768944 2.863311 5.766081 2.176098 5.688677 4.532052 1.104677 4.020194 4.863580 4.917642 3.526796 4.723603 5.338986 3.790353 2.574779 6.794414 5.779252 3.103904 6.513455 5.962223 5.919907 5.529982 4.777977 3.884119 1.792990 0.000000 6.320786 2.727382 4.339993 4.080504 5.336956 5.463102 4.796369 3.530131 5.909808 2.182299 6.957681 5.358969 1.103296 3.829877 4.804135 5.909802 4.905340 4.341293 5.403377 4.343255 3.773051 6.854847 5.784064 2.499399 7.618902 7.324439 7.296701 6.189805 5.733244 4.435913 1.798152 1.791474 0.000000 8.514840 2.543859 3.264121 6.274162 7.367205 7.945588 6.797255 4.894383 8.288351 4.014474 9.114421 8.624466 4.653877 2.164728 1.101823 7.238849 7.213328 6.616597 6.621548 4.707086 5.015314 8.957591 8.719919 4.334497 9.878358 9.667747 8.888671 9.467663 9.130832 8.011516 5.726345 4.634844 4.520220 0.000000 7.920629 2.798843 3.071867 5.928132 6.788164 7.510565 6.432309 4.498542 7.875399 4.180252 8.480246 8.459494 5.180900 2.152395 1.105288 6.407567 6.839395 6.508519 6.031329 3.976418 4.558178 8.447000 8.504252 4.580999 9.207626 9.126011 8.070380 9.241451 9.044783 8.027258 6.151579 5.102149 5.403251 1.780401 0.000000 8.606004 3.320947 2.641674 6.557103 7.653658 8.532451 6.734845 5.270673 8.256123 4.602818 9.651390 9.298831 5.649522 2.149901 1.099901 7.414656 7.971620 6.554430 6.298543 4.741726 5.641502 8.726768 8.827231 4.603726 10.281068 10.361714 9.355066 10.003864 9.968468 8.706839 6.610637 5.859876 5.597872 1.808869 1.792385 0.000000 1.0545500 0.2805788 0.2578854 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= 190 190 190 191 191 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 8045 LenP2D= 26263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.97D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 190 190 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -710.858628393585 -710.990700988006 -0.132072594420 -711.106571070504 -0.115870082498 -710.286701668709 0.819869401795 -711.149424247069 -0.862722578360 -711.232768293668 -0.083344046598 -711.235210793697 -0.002442500029 -711.235550982090 -0.000340188393 -711.235587025060 -0.000036042971 -711.235590528583 -0.000003503522 -711.235598604506 -0.000008075923 -711.235598745850 -0.000000141344 -711.235598790708 -0.000000044858 -711.235598899411 -0.000000108703 -711.235598920883 -0.000000021472 -711.235598921078 -0.000000000195 -711.235598921094 -0.000000000016 -711.235598921102 -0.000000000008 -711.235598921 18 7.089464599989e+02 -3.881573932470e+03 1.350736315249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378990. IVT= 131902 IEndB= 131902 NGot= 4160749568 MDV= 3988965011 LenX= 3988965011 LenY= 3988927706 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.99829873e-01 -2.82827416e-01 -5.91676749e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010465478 0.000089321 0.010998328 0.009793402 -0.019360010 -0.015424385 -0.012689900 0.032352971 0.026615784 0.006206024 0.008070630 -0.004886367 -0.007340885 -0.031409856 -0.005101688 -0.008611010 -0.003569899 -0.005742503 -0.003019894 0.017045973 -0.002660499 -0.002874140 -0.010570408 -0.004742984 -0.006620380 0.026995316 -0.002828877 -0.024655357 0.025302924 -0.014764736 -0.001351226 -0.005090665 0.002579865 -0.000998547 -0.003303220 -0.009067751 0.004712450 -0.003086219 -0.004299616 0.027250140 -0.030253869 -0.000578667 0.007328856 -0.000259372 0.007816619 0.007654783 -0.006799216 0.011110645 0.007665467 -0.004962544 -0.000152643 0.004082335 0.002363015 -0.004678260 0.007563850 0.002816067 0.010064718 0.006485835 0.002899514 0.012502148 -0.000818911 -0.004976931 -0.005919537 -0.002096392 0.004791333 0.004714312 -0.000736825 0.004605291 -0.008664994 -0.002350276 0.006117710 0.006380807 -0.001608136 0.005563996 0.000910013 -0.002456029 -0.005600736 -0.003100266 0.000998647 -0.002460067 0.007833891 -0.003476493 0.005107006 0.002927839 -0.004592469 -0.005574379 -0.002313388 0.005136333 0.003581673 -0.001179017 -0.005289710 0.001622654 0.002044632 -0.002900871 -0.005772892 -0.001262740 0.005116541 0.003934612 -0.001582729 0.003822500 -0.004403831 -0.006666544 -0.001204017 -0.005929715 -0.005077296 0.002339783 0.000123825 0.004195885 0.032352971 0.009821288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.262403804607 -711.262483161309 -0.000079356702 -711.262735591305 -0.000252429996 -711.262731372372 0.000004218933 -711.262736306134 -0.000004933763 -711.262736327562 -0.000000021428 -711.262736379935 -0.000000052373 -711.262736381194 -0.000000001258 -711.262736381253 -0.000000000060 -711.262736381218 0.000000000035 -711.262736381 10 7.077767943166e+02 -3.822711989001e+03 1.322283169269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378990. IVT= 131902 IEndB= 131902 NGot= 4160749568 MDV= 3988965011 LenX= 3988965011 LenY= 3988927706 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -18.803630 -18.761174 -18.758376 -14.000217 -10.031649 -9.968877 -9.962175 -9.943587 -9.930656 -9.927641 -9.909596 -9.899110 -9.889241 -9.875466 -9.870685 -1.005237 -0.944908 -0.929262 -0.832827 -0.725758 -0.723529 -0.680566 -0.670121 -0.628277 -0.605859 -0.570896 -0.564949 -0.538708 -0.501931 -0.488318 -0.457280 -0.445436 -0.440001 -0.420461 -0.417060 -0.403803 -0.399470 -0.393562 -0.386553 -0.373242 -0.366697 -0.360976 -0.348069 -0.345527 -0.339001 -0.335632 -0.329825 -0.324052 -0.318525 -0.316199 -0.295147 -0.292528 -0.287759 -0.284032 -0.269808 -0.256274 -0.228316 -0.201457 -0.175056 -0.046716 0.045345 0.051360 0.074521 0.081818 0.089981 0.094668 0.096371 0.105072 0.115182 0.117945 0.126977 0.129672 0.134258 0.138129 0.143185 0.150197 0.154764 0.159368 0.163956 0.165900 0.170555 0.172739 0.179966 0.186336 0.188563 0.192785 0.199938 0.205080 0.209537 0.213698 0.215913 0.227300 0.233714 0.243001 0.247684 0.252526 0.259785 0.268854 0.274242 0.283774 0.290788 0.298346 0.302102 0.310752 0.315386 0.335700 0.343867 0.351952 0.355006 0.360143 0.369814 0.378945 0.388503 0.400866 0.406972 0.417190 0.427824 0.439421 0.444925 0.464642 0.471415 0.480303 0.492634 0.515310 0.528396 0.554240 0.562303 0.582455 0.615498 0.624802 0.666938 0.706332 0.736246 0.756558 0.805442 0.824272 0.835836 0.841344 0.862915 0.866303 0.888006 0.897516 0.909265 0.920509 0.947295 0.966542 0.973697 0.980033 0.996130 1.012008 1.037294 1.055891 1.062828 1.063597 1.077969 1.086098 1.094322 1.108461 1.115153 1.137304 1.144898 1.150505 1.167672 1.186581 1.216231 1.227586 1.255757 1.269314 1.280182 1.304887 1.352188 1.361947 1.414080 1.582019 1.649625 1.727445 1.772440 22.367287 22.456007 22.503869 22.516443 22.592176 22.605983 22.612247 22.640104 22.643968 22.657766 22.684544 31.555825 41.512889 41.523236 41.558067 29.115851 29.117258 29.117642 22.048050 15.958326 15.960177 15.959434 15.958671 15.957240 15.957324 15.954896 15.958559 15.955827 15.956978 15.956942 2.479040 2.246413 2.802728 2.004202 1.497660 1.507117 1.544339 1.518603 1.518469 1.338890 1.661839 1.483182 1.639855 1.398955 1.593375 1.200141 1.291150 1.426416 1.301926 1.262264 1.527677 1.051871 1.426531 1.290547 1.293979 1.230458 1.285930 1.222145 1.312062 1.480146 1.382597 1.248025 1.195691 1.364068 1.447675 1.373968 1.789233 1.392422 1.354586 1.934094 2.296293 2.422571 2.187887 1.728205 2.264729 2.132423 1.821332 1.351124 1.366648 1.277406 1.416239 1.152842 1.289944 1.210045 1.223619 1.286975 1.185369 1.235529 1.268373 1.211647 1.527143 1.431275 1.308463 1.109484 1.135393 1.366070 1.173152 1.202593 1.429468 1.285744 1.426173 1.458115 1.485440 1.183168 1.445982 1.136052 1.596836 1.438375 1.575125 1.730984 1.348568 1.222320 1.682019 1.458691 1.656766 1.446097 1.675881 1.373832 1.401414 1.637794 1.741293 1.538778 1.488413 2.024363 2.020759 2.361686 2.163230 2.328396 2.225747 1.622694 2.181605 2.500531 2.400756 2.418249 2.023491 1.978102 2.552845 2.148612 2.646229 2.116881 1.837503 1.884214 1.870004 1.949519 2.437684 2.316023 2.729470 2.375291 2.486725 2.584598 2.819799 2.635328 2.876100 2.641794 2.900197 2.842423 2.816910 2.875659 2.943292 3.006308 2.846286 2.900523 2.925511 2.812491 2.834372 2.829029 2.712291 2.802142 2.673160 2.631207 2.653263 2.674508 2.642066 2.691186 2.705516 2.726082 2.644238 2.710150 2.758243 2.774659 2.780007 2.834446 2.798869 2.843485 2.799402 2.976817 2.853061 3.040457 4.114830 5.122117 5.085383 5.170437 57.405378 57.404029 57.414212 57.412961 57.388504 57.388134 57.395024 57.391873 57.381756 57.398497 57.376126 80.073052 105.846676 105.846259 105.844848 7.077767943166D+02 PT3806.900S 2017-06-17T11:01:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.242151 -0.234701 -0.218811 -0.127766 -0.004236 -0.050474 -0.417477 -0.450381 -0.362992 0.016951 -0.723297 -0.735274 -0.717930 0.244575 -0.757577 0.215918 0.197532 0.236880 0.219969 0.241872 0.234591 0.223253 0.202724 0.244794 0.244687 0.210418 0.207825 0.225575 0.209956 0.240311 0.237552 0.221193 0.229228 0.249755 0.243699 0.243808 0.00000 -9.96888 -9.96218 -9.94359 -9.93066 -9.92764 -9.90960 -9.89911 -9.88924 -9.87547 -9.87069 -1.00524 -0.94491 -0.92926 -0.83283 -0.72576 -0.72353 -0.68057 -0.67012 -0.62828 -0.60586 -0.57090 -0.56495 -0.53871 -0.50193 -0.48832 -0.45728 -0.44544 -0.44000 -0.42046 -0.41706 -0.40380 -0.39947 -0.39356 -0.38655 -0.37324 -0.36670 -0.36098 -0.34807 -0.34553 -0.33900 -0.33563 -0.32982 -0.32405 -0.31852 -0.31620 -0.29515 -0.29253 -0.28776 -0.28403 -0.26981 -0.25627 -0.22832 -0.20146 -0.17506 -0.04672 0.04535 0.05136 0.07452 0.08182 0.08998 0.09467 0.09637 0.10507 0.11518 0.11794 0.12698 0.12967 0.13426 0.13813 0.14319 0.15020 0.15476 0.15937 0.16396 0.16590 0.17056 0.17274 0.17997 0.18634 0.18856 0.19278 0.19994 0.20508 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85933 0.94654 0.91900 1.16563 0.92394 1.31299 0.40784 0.16355 0.44657 1.13243 0.85926 0.95165 0.90645 1.04681 1.19919 1.16205 0.25191 0.40704 0.35478 1.13254 0.85917 0.97565 0.85777 1.23945 1.04328 1.09328 0.42153 0.25769 0.37363 1.15939 0.83083 0.82640 0.78725 0.90514 0.89430 1.21504 0.09657 0.05980 0.40370 1.17457 0.81395 0.75305 0.55815 0.76662 0.81387 0.91074 0.01660 0.01112 0.15132 1.17436 0.81410 0.73010 0.53812 0.87551 0.87569 0.85808 0.06473 0.07915 0.02509 1.17433 0.81420 0.73603 0.61937 0.90409 0.81282 0.92059 0.08992 0.09376 0.20811 1.17433 0.81416 0.73431 0.63735 0.82288 0.89668 0.91835 0.04585 0.14778 0.20427 1.17443 0.81416 0.74772 0.62034 0.84178 0.77902 0.96149 0.08867 0.09609 0.20119 1.17450 0.81397 0.74948 0.55573 0.72171 0.90541 0.89889 0.00968 0.14145 0.01502 1.17425 0.81432 0.72430 0.69729 0.88944 0.90861 0.90624 0.18398 0.21721 0.19648 1.17425 0.81433 0.72456 0.69426 0.91965 0.90571 0.88137 0.22469 0.19721 0.17851 1.17421 0.81430 0.72559 0.69643 0.93371 0.92640 0.86313 0.21142 0.22060 0.13799 1.17470 0.81404 0.81400 0.22320 0.83777 0.83472 0.74841 0.07352 0.08125 0.11705 1.17417 0.81433 0.72704 0.71518 0.88389 0.91733 0.94423 0.16822 0.19691 0.21567 0.51716 0.28443 0.51559 0.29783 0.51477 0.25559 0.51129 0.27999 0.51111 0.25950 0.51465 0.26921 0.51526 0.26333 0.51547 0.28215 0.51384 0.24261 0.50818 0.25337 0.51097 0.27718 0.51138 0.28474 0.50869 0.26554 0.51147 0.27933 0.50970 0.26478 0.50493 0.25861 0.50862 0.27343 0.50988 0.26456 0.50439 0.24659 0.50251 0.25034 0.50507 0.24924 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.277811 -0.271582 -0.253980 -0.178410 0.030005 -0.034946 -0.373221 -0.395954 -0.324893 0.014140 -0.712109 -0.714537 -0.703781 0.281328 -0.756966 0.198411 0.186583 0.229637 0.208718 0.229396 0.216142 0.221404 0.202382 0.243552 0.238451 0.211849 0.203888 0.225767 0.209199 0.225520 0.236459 0.217947 0.225561 0.249016 0.247149 0.245686 0.00000 4.93958706e-01 -4.34553605e-01 -3.93992066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2555 -1.1045 -1.0014 1.9491 -95.9177 -88.4392 -94.1808 -6.3238 0.9140 -3.2097 -3.0718 4.4067 -1.3349 -6.3238 0.9140 -3.2097 93.1733 22.0606 7.3541 -7.9663 -28.9897 -10.9707 11.5469 0.2891 5.5342 -14.6034 -4185.0300 -802.3537 -720.8470 -105.8576 7.1032 -31.9062 -81.5620 -61.0272 -93.8608 -867.9348 -876.1188 -247.2009 -74.7223 -25.8647 -5.0314 0 -711.2627364 4.575E-9 1.536E-5 -2.2838164,3.2762703,-0.9924539,-4.7015674,0.6795467,-2.3863491 C01 [X(C11H21N1O3)] 0.4939587 -0.4345536 -0.3939921 @ -0.000038809 0.000005970 0.000013024 0.000065870 -0.000026685 0.000007250 0.000005796 -0.000016096 -0.000000999 -0.000027324 -0.000004446 -0.000008972 0.000042373 -0.000027161 -0.000023506 -0.000002950 0.000002552 0.000009962 -0.000010053 0.000017263 0.000007039 0.000031329 -0.000008561 -0.000010440 0.000018343 -0.000005388 0.000006474 -0.000077079 0.000030354 -0.000009360 0.000005105 -0.000001312 -0.000007029 -0.000003901 0.000002934 0.000000831 0.000011935 0.000003275 0.000016157 -0.000018806 0.000034810 0.000001968 0.000027108 0.000021161 -0.000004971 0.000000711 -0.000003003 0.000002832 0.000001398 -0.000001278 -0.000006281 0.000001176 -0.000006775 0.000011195 -0.000004964 -0.000008015 0.000010404 -0.000003054 -0.000002064 -0.000000117 -0.000000537 -0.000001349 0.000002684 -0.000002449 -0.000006618 0.000009243 -0.000006646 -0.000004173 0.000009866 0.000005372 0.000001279 0.000000285 0.000002623 -0.000007645 -0.000002960 0.000003329 -0.000004316 -0.000007659 0.000003766 -0.000007307 -0.000007131 0.000000254 -0.000001346 0.000000998 0.000002033 0.000001611 -0.000003901 -0.000001175 0.000003120 0.000003048 -0.000002498 0.000011410 0.000001935 0.000003419 0.000010504 -0.000005694 -0.000003669 0.000011982 -0.000002331 -0.000007163 -0.000004328 -0.000002277 -0.000008104 -0.000010877 -0.000007930 -0.000012757 0.000000521 -0.000003639 194.12259999999992 AuxInfo=1/0/N:11,12,13,15,7,9,8,6,10,14,5,4,3,1,2/E:(1,2)/CRV:10.3,13.1/rA:36OOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s1s7;s2s8;s6;s6;s10;s2s3;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000089407 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:11,12,13,15,7,9,8,6,10,14,5,4,3,1,2/E:(1,2)/CRV:10.3,13.1/rA:36OOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s1s7;s2s8;s6;s6;s10;s2s3;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31372.inp" -scrdir="/scratch/" chk=000089407-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000089407 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000336 0.000071 0.073192 0.019431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.010599e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.3893023396 192 444 192 59 59 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:11,12,13,15,7,9,8,6,10,14,5,4,3,1,2/E:(1,2)/CRV:10.3,13.1/rA:36OOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s1s7;s2s8;s6;s6;s10;s2s3;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.084818 0.000000 6.274114 2.337513 0.000000 2.369049 3.777379 4.314284 0.000000 1.480271 4.943892 5.545047 1.495834 0.000000 2.497467 5.533448 6.629258 2.541958 1.546778 0.000000 2.379622 4.442349 4.201469 1.488012 2.392184 3.706713 0.000000 3.664873 2.459452 3.344459 1.474671 2.495904 3.319866 2.504342 0.000000 1.481923 5.873470 5.726566 2.338654 2.396436 3.523707 1.535374 3.710261 0.000000 4.857824 1.504132 2.786373 2.493035 3.822153 4.434396 3.192995 1.546365 4.546797 0.000000 3.057945 6.816902 7.848619 3.881423 2.531835 1.546316 4.873330 4.583605 4.416973 5.849485 0.000000 2.964789 6.135185 7.257166 3.078116 2.557873 1.542987 4.013060 4.109758 3.580447 4.839756 2.557244 0.000000 5.371635 2.427767 4.168991 3.125173 4.295579 4.407585 4.056251 2.574183 5.130464 1.526222 5.888356 4.455675 0.000000 6.617001 1.400432 1.253225 4.460329 5.641611 6.497944 4.748879 3.204451 6.268143 2.475691 7.716613 7.178770 3.676597 0.000000 7.951937 2.393739 2.469916 5.825757 6.885311 7.642484 6.210742 4.457224 7.715201 3.797352 8.762747 8.422448 4.767443 1.513388 0.000000 2.087190 5.000346 5.492610 2.170330 1.119273 2.187529 2.944719 2.634181 3.116123 4.151037 2.671025 3.515863 4.847353 5.558950 6.666180 0.000000 3.420430 4.908216 6.325440 2.714642 2.142206 1.112179 4.119422 2.995672 4.300342 3.990835 2.172482 2.170160 3.834743 5.993553 7.010394 2.531124 0.000000 3.337916 4.337435 3.959731 2.150883 3.341185 4.469872 1.103690 2.922062 2.205981 3.050487 5.768080 4.503916 3.821747 4.591316 6.101727 3.978808 4.785402 0.000000 2.839720 4.484171 3.794485 2.168377 2.861606 4.349753 1.115713 2.711835 2.201057 3.520662 5.341427 4.924531 4.680527 4.495984 5.884972 3.005722 4.706713 1.801184 0.000000 3.952716 2.599423 2.827296 2.154662 2.952414 4.044526 2.695530 1.117174 3.984065 2.179903 5.099816 5.006113 3.508306 2.862299 4.047743 2.722721 3.804583 3.199837 2.421283 0.000000 4.004471 2.739087 4.128876 2.110967 2.595840 2.974956 3.420885 1.105655 4.391051 2.164191 4.112520 3.961300 2.731941 3.703627 4.702678 2.581299 2.341080 3.933756 3.657151 1.796266 0.000000 2.097165 6.648656 6.161074 3.306161 3.266703 4.465067 2.220437 4.558641 1.102205 5.403551 5.145325 4.569495 6.121565 6.859649 8.293210 3.759986 5.291521 2.781130 2.456745 4.621897 5.293143 0.000000 2.130395 6.249807 6.287683 2.782160 2.949269 3.679842 2.195404 4.217272 1.107558 4.809702 4.664138 3.254971 5.095243 6.775604 8.254883 3.883183 4.475948 2.446728 3.104106 4.707492 4.852322 1.810694 0.000000 4.944829 2.114275 2.397159 2.721941 4.194286 5.017799 2.876961 2.182909 4.309582 1.105705 6.457670 5.267517 2.192600 2.549898 4.016091 4.599326 4.773858 2.410872 3.170034 2.555232 3.081733 5.043965 4.541468 0.000000 2.734579 7.518720 8.305319 4.216094 2.787420 2.188345 4.913522 5.156429 4.135958 6.449024 1.104888 2.833373 6.570718 8.323846 9.454452 2.989222 3.093792 5.836278 5.366732 5.595323 4.877092 4.695013 4.366447 6.911103 0.000000 4.053426 7.416948 8.670367 4.719164 3.502135 2.197311 5.805669 5.344855 5.341662 6.481762 1.105195 2.792833 6.292474 8.431206 9.417876 3.706650 2.538414 6.621928 6.354854 5.963494 4.745019 6.111959 5.433908 7.165972 1.791183 0.000000 3.460417 6.747936 7.724497 4.148575 2.783897 2.208161 5.148521 4.585045 4.872550 5.973968 1.106947 3.526538 6.198504 7.553666 8.479734 2.454366 2.514447 6.124351 5.405237 4.904191 4.016860 5.516742 5.325763 6.642165 1.788388 1.789218 0.000000 2.679815 6.941577 7.802172 3.529288 2.856536 2.185761 4.110046 4.782447 3.269321 5.577680 2.789210 1.105051 5.326219 7.875008 9.188448 3.821978 3.092081 4.627174 5.014512 5.567047 4.785799 4.104862 2.822794 5.845614 2.614733 3.102444 3.822921 0.000000 4.007025 6.722352 8.081893 4.048273 3.517612 2.192490 5.082696 4.893394 4.678569 5.516028 2.831390 1.105288 4.887868 7.876404 9.034113 4.357818 2.499039 5.520491 5.991781 5.843257 4.561171 5.651544 4.287233 6.048890 3.232920 2.616213 3.831780 1.790740 0.000000 3.236566 5.511124 6.625422 2.705299 2.768649 2.191296 3.581263 3.709923 3.408147 4.133194 3.517501 1.104416 3.626939 6.565080 7.858971 3.824977 2.531529 3.830252 4.601239 4.699552 3.743482 4.469302 2.941626 4.464406 3.826380 3.820823 4.373790 1.792798 1.794375 0.000000 4.767286 3.391990 4.843201 2.771938 3.848664 3.831484 3.685187 2.780350 4.497805 2.153814 5.358143 3.577968 1.103757 4.555374 5.764135 4.613975 3.453337 3.456400 4.521013 3.834602 2.988940 5.536746 4.283554 2.577252 5.942862 5.734061 5.844068 4.392243 4.029848 2.641887 0.000000 5.743599 2.630570 4.746834 3.592715 4.489170 4.331624 4.768944 2.863311 5.766082 2.176098 5.688677 4.532053 1.104677 4.020195 4.863579 4.917642 3.526797 4.723604 5.338986 3.790353 2.574779 6.794414 5.779252 3.103904 6.513455 5.962222 5.919906 5.529982 4.777978 3.884120 1.792991 0.000000 6.320786 2.727382 4.339993 4.080504 5.336956 5.463102 4.796369 3.530131 5.909808 2.182299 6.957681 5.358969 1.103296 3.829878 4.804135 5.909802 4.905340 4.341293 5.403377 4.343255 3.773051 6.854847 5.784064 2.499399 7.618902 7.324439 7.296700 6.189805 5.733244 4.435913 1.798153 1.791474 0.000000 8.514840 2.543859 3.264121 6.274162 7.367205 7.945588 6.797255 4.894383 8.288352 4.014475 9.114422 8.624466 4.653877 2.164728 1.101823 7.238849 7.213328 6.616598 6.621548 4.707086 5.015314 8.957591 8.719919 4.334497 9.878358 9.667747 8.888671 9.467664 9.130832 8.011517 5.726346 4.634844 4.520220 0.000000 7.920629 2.798843 3.071867 5.928132 6.788164 7.510565 6.432309 4.498542 7.875400 4.180252 8.480246 8.459494 5.180900 2.152395 1.105288 6.407567 6.839396 6.508519 6.031329 3.976418 4.558178 8.447000 8.504253 4.580999 9.207626 9.126010 8.070380 9.241452 9.044783 8.027258 6.151579 5.102149 5.403250 1.780401 0.000000 8.606003 3.320947 2.641674 6.557102 7.653657 8.532451 6.734845 5.270672 8.256123 4.602818 9.651389 9.298831 5.649521 2.149900 1.099901 7.414655 7.971619 6.554430 6.298542 4.741725 5.641502 8.726768 8.827231 4.603725 10.281067 10.361713 9.355065 10.003864 9.968467 8.706839 6.610637 5.859876 5.597871 1.808869 1.792384 0.000000 C11H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:11,12,13,15,7,9,8,6,10,14,5,4,3,1,2/E:(1,2)/CRV:10.3,13.1/rA:36OOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s1s7;s2s8;s6;s6;s10;s2s3;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0545500 0.2805788 0.2578854 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= 8778 NPrTT= 43743 LenC2= 8045 LenP2D= 26263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.97D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -710.901978310616 -711.023428939796 -0.121450629181 -711.093290186452 -0.069861246656 -710.509106398334 0.584183788118 -711.209843013646 -0.700736615313 -711.245824216269 -0.035981202623 -711.262067440322 -0.016243224053 -711.262613141303 -0.000545700981 -711.262639168840 -0.000026027536 -711.262644127310 -0.000004958470 -711.262707625336 -0.000063498026 -711.262707893454 -0.000000268118 -711.262707833281 0.000000060173 -711.262707955605 -0.000000122324 -711.262707977854 -0.000000022250 -711.262707978175 -0.000000000320 -711.262707978223 -0.000000000049 -711.262707978207 0.000000000017 -711.262707978 18 7.077770606897e+02 -3.822712458062e+03 1.322283387054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379314. IVT= 132226 IEndB= 132226 NGot= 4160749568 MDV= 3988964687 LenX= 3988964687 LenY= 3988927382 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160749012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257586. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.85D-15 1.00D-09 XBig12= 1.43D+02 4.92D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.85D-15 1.00D-09 XBig12= 9.42D+01 3.60D+00. 108 vectors produced by pass 2 Test12= 7.85D-15 1.00D-09 XBig12= 1.72D-01 4.18D-02. 108 vectors produced by pass 3 Test12= 7.85D-15 1.00D-09 XBig12= 4.84D-05 7.83D-04. 51 vectors produced by pass 4 Test12= 7.85D-15 1.00D-09 XBig12= 2.28D-09 3.90D-06. 3 vectors produced by pass 5 Test12= 7.85D-15 1.00D-09 XBig12= 7.83D-14 4.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 486 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.249 -3.387 131.250 5.512 2.556 115.781 213.088 -2.960 233.323 8.273 7.027 186.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1518.800S 2017-06-17T11:04:39.000+02:00 -18.80362 -18.76117 -18.75838 -14.00020 -10.03164 -9.96887 -9.96218 -9.94359 -9.93064 -9.92764 -9.90959 -9.89911 -9.88924 -9.87546 -9.87068 -1.00523 -0.94491 -0.92926 -0.83282 -0.72576 -0.72353 -0.68056 -0.67012 -0.62828 -0.60586 -0.57090 -0.56495 -0.53870 -0.50193 -0.48832 -0.45728 -0.44544 -0.44000 -0.42046 -0.41706 -0.40380 -0.39947 -0.39356 -0.38655 -0.37324 -0.36670 -0.36097 -0.34807 -0.34553 -0.33900 -0.33563 -0.32982 -0.32405 -0.31852 -0.31620 -0.29515 -0.29253 -0.28776 -0.28403 -0.26981 -0.25627 -0.22831 -0.20146 -0.17505 -0.04671 0.04535 0.05137 0.07453 0.08182 0.08998 0.09467 0.09638 0.10508 0.11518 0.11795 0.12698 0.12967 0.13426 0.13813 0.14319 0.15019 0.15476 0.15937 0.16396 0.16590 0.17056 0.17274 0.17997 0.18634 0.18857 0.19279 0.19994 0.20508 0.20954 0.21369 0.21592 0.22730 0.23372 0.24301 0.24768 0.25253 0.25979 0.26886 0.27425 0.28378 0.29078 0.29836 0.30211 0.31076 0.31538 0.33572 0.34388 0.35195 0.35501 0.36014 0.36982 0.37895 0.38851 0.40086 0.40699 0.41720 0.42783 0.43943 0.44493 0.46465 0.47143 0.48029 0.49268 0.51530 0.52840 0.55428 0.56232 0.58247 0.61551 0.62483 0.66696 0.70633 0.73627 0.75655 0.80546 0.82427 0.83583 0.84135 0.86291 0.86631 0.88801 0.89751 0.90926 0.92049 0.94730 0.96655 0.97370 0.98004 0.99613 1.01202 1.03730 1.05589 1.06284 1.06360 1.07797 1.08610 1.09432 1.10847 1.11516 1.13731 1.14490 1.15050 1.16768 1.18658 1.21623 1.22758 1.25576 1.26931 1.28019 1.30488 1.35219 1.36194 1.41409 1.58203 1.64963 1.72744 1.77247 22.36729 22.45601 22.50387 22.51644 22.59218 22.60600 22.61225 22.64011 22.64397 22.65777 22.68454 31.55584 41.51289 41.52324 41.55807 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.277884 -0.271541 -0.253978 -0.178401 0.030148 -0.035053 -0.373296 -0.395891 -0.324806 0.014235 -0.712234 -0.714356 -0.703868 0.281298 -0.756958 0.198399 0.186603 0.229630 0.208718 0.229369 0.216125 0.221398 0.202379 0.243516 0.238481 0.211867 0.203908 0.225716 0.209157 0.225479 0.236463 0.217955 0.225578 0.249002 0.247151 0.245688 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 O O O N C C C C C C C C C C C -0.277884 -0.271541 -0.253978 -0.178401 0.228547 0.151550 0.065053 0.049603 0.098971 0.257751 -0.057977 -0.054003 -0.023873 0.281298 -0.015116 0.00000 -4.87309502e-01 -5.87008708e-01 7.66392289e-02 1.57248762e+02 -3.38692825e+00 1.31249613e+02 5.51169642e+00 2.55620694e+00 1.15780896e+02 -15.8033 -8.5996 -0.0009 -0.0007 -0.0006 9.8764 19.7000 29.8614 31.7622 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0407 29.8163 31.6931 48.0772 64.2800 70.0630 86.7239 131.5151 163.1531 183.5297 191.1940 200.2046 214.9010 232.3267 244.4154 265.3302 301.3111 319.5624 365.8731 380.8472 438.8742 444.1798 471.9968 562.2780 567.8734 604.3450 632.1713 679.5014 787.1816 799.1832 832.6280 866.0298 872.6831 897.6225 910.5049 920.0817 930.1245 945.6481 958.6661 990.2659 996.9619 1013.3480 1041.9972 1043.8709 1078.7850 1094.4988 1109.1274 1134.2550 1149.6078 1160.1798 1167.3516 1184.2667 1196.9526 1205.6643 1214.9246 1262.2986 1274.1419 1287.1244 1311.9643 1316.4223 1336.0173 1345.2088 1355.0880 1358.0365 1369.8262 1376.2062 1382.7500 1388.8144 1395.2051 1452.9364 1455.3511 1460.0346 1460.4049 1466.2213 1473.4432 1476.0361 1476.9913 1480.1670 1482.6577 1495.1768 1642.8651 2857.5412 2888.4925 2905.3563 2954.8677 2975.5531 2982.0497 2989.0677 2993.7481 3006.1429 3023.7295 3042.6434 3050.1651 3067.1981 3077.2454 3083.4464 3084.6888 3086.4214 3094.7984 3097.8967 3102.3839 3140.8814 3.8073 1.4804 2.1773 4.0726 3.0697 3.0555 3.1398 3.0887 3.0069 1.2770 1.5424 2.0468 1.3921 1.3923 2.9172 2.3698 2.9504 2.9809 2.4906 3.4515 3.0150 2.2601 3.5781 2.8730 3.1277 3.9952 3.0496 5.4352 3.1084 3.4916 2.3764 2.9611 3.3771 2.3292 1.5475 1.3496 2.7552 1.7684 1.4891 2.1622 1.8272 2.7508 1.6664 2.0627 2.0589 1.7546 1.9095 2.2304 2.0759 1.7651 1.7587 2.0435 2.1993 3.3732 1.5188 1.2655 1.2203 1.3927 1.3014 1.4520 1.4686 1.3431 1.2928 1.3854 1.2794 1.3618 1.2392 1.2812 1.2304 1.0618 1.0515 1.0488 1.0708 1.0539 1.0534 1.0706 1.0574 1.0681 1.0907 1.0585 9.3422 1.0835 1.0694 1.0703 1.0815 1.0365 1.0357 1.0644 1.0357 1.0378 1.0857 1.0907 1.0913 1.0986 1.0999 1.1005 1.1015 1.0995 1.0994 1.0951 1.0998 1.1018 0.0007 0.0008 0.0013 0.0055 0.0075 0.0088 0.0139 0.0315 0.0472 0.0253 0.0332 0.0483 0.0379 0.0443 0.1027 0.0983 0.1578 0.1794 0.1964 0.2950 0.3422 0.2627 0.4697 0.5352 0.5943 0.8597 0.7181 1.4786 1.1348 1.3139 0.9707 1.3085 1.5153 1.1057 0.7559 0.6732 1.4044 0.9317 0.8063 1.2493 1.0701 1.6643 1.0660 1.3243 1.4118 1.2384 1.3840 1.6907 1.6164 1.3998 1.4120 1.6886 1.8565 2.8890 1.3208 1.1880 1.1672 1.3594 1.3198 1.4826 1.5445 1.4319 1.3986 1.5054 1.4145 1.5196 1.3959 1.4560 1.4111 1.3206 1.3122 1.3173 1.3456 1.3349 1.3474 1.3743 1.3591 1.3788 1.4127 1.3942 14.8561 5.2128 5.2568 5.3231 5.5635 5.4071 5.4264 5.6031 5.4689 5.5259 5.8485 5.9489 5.9821 6.0895 6.1365 6.1647 6.1754 6.1711 6.2043 6.1923 6.2368 6.4043 0.3455 1.8854 0.1296 2.2846 1.1620 3.2350 0.9547 0.8275 4.5142 1.1685 1.1939 3.9111 2.3750 0.1627 9.0033 0.1858 1.3475 0.3764 5.1954 8.8815 0.5041 2.6554 12.0652 2.0152 2.8983 3.0098 0.2972 5.8022 1.1372 8.6777 13.1172 21.0196 6.9060 23.1532 9.8344 7.0977 27.0611 19.0457 3.0515 11.6275 60.2494 57.6521 8.6868 67.5606 148.0350 4.2189 11.2572 7.1306 21.6837 13.7796 4.1190 23.2781 40.0750 295.7114 8.0366 13.8107 3.5485 5.1710 3.8687 1.3304 6.1392 3.7565 2.8253 1.1550 21.5128 1.6861 61.2789 24.0989 27.0721 26.1201 20.2087 7.3000 1.2817 11.9274 3.9175 13.9344 14.9203 0.8301 2.6091 18.4885 169.0015 69.3705 80.2752 83.6869 42.1048 41.9481 17.3867 67.0558 17.0998 2.6256 4.4763 14.1863 38.8011 39.1890 26.1685 46.2459 24.2854 47.4944 30.3344 8.9149 20.9898 9.4770 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.01 -0.06 -0.01 -0.01 -0.04 0.05 0.03 0.16 -0.02 -0.01 -0.06 0.01 -0.03 -0.02 0.03 0.01 0.09 -0.05 0.00 -0.10 0.00 -0.04 -0.07 -0.05 0.02 -0.09 0.02 -0.10 -0.06 0.07 -0.04 0.14 -0.01 0.12 0.11 0.03 -0.18 -0.16 0.00 0.05 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