Gaussian 09 GINC-KIMIK2032 CBGUSER 000276239 EM64L-G09RevD.01 19-Mar-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 262.15349999999984 0 1 AuxInfo=1/0/N:19,14,17,18,13,15,16,8,7,12,10,9,11,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:27O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s1s9s10;s9;s8;s7;s10;s6s15;s12;s13s16;s14s17;s2s3s12;s13;s14;s15;s18;s17;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1747.inp" -scrdir="/scratch/" chk=000276239.chk nprocshared=4 mem=7GB #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 000276239 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 19 11 20 27 20 6 6 16 8 9 14 10 13 11 12 11 15 17 20 18 21 19 22 16 23 18 19 25 24 26 1.1987 1.3713 0.9992 1.2049 1.2201 1.2182 1.48 1.4784 1.429 1.3835 1.4301 1.3856 1.5158 1.3806 1.505 1.3783 1.4147 1.4937 1.4063 1.0892 1.4115 1.0893 1.4162 1.0979 1.3995 1.3907 1.0924 1.0984 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 1 1 9 9 9 17 8 8 18 7 7 19 10 10 16 6 6 15 12 12 19 13 13 16 14 14 17 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 5 16 16 9 14 14 10 13 13 11 12 12 11 15 15 9 10 10 17 20 20 18 21 21 19 22 22 16 23 23 15 18 18 19 25 25 16 24 24 17 26 26 3 12 12 112.4942 125.1813 117.2807 117.5381 108.5058 130.5583 120.9358 108.4542 130.693 120.8527 109.236 120.2058 130.5581 109.5393 121.3811 129.0796 127.8582 127.8773 104.2636 119.072 121.9433 118.9739 118.3293 121.5007 120.17 118.3231 121.4302 120.2467 117.1863 122.1773 120.6364 118.8863 119.1834 121.9303 120.3334 119.4298 120.2367 120.3203 120.1493 119.5304 121.1298 119.1165 119.7537 121.2137 109.6919 129.0572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 4 4 5 5 9 9 14 14 8 8 14 14 8 8 9 9 7 7 13 13 7 7 10 10 7 7 12 12 7 7 11 11 8 8 15 15 8 8 11 11 9 9 20 20 9 9 17 17 8 8 21 21 7 7 22 22 10 10 23 23 6 6 15 15 12 12 25 25 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 16 16 16 16 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 19 19 19 19 3 12 15 18 15 18 10 13 10 13 11 12 11 12 19 22 19 22 11 15 11 15 18 21 18 21 1 10 1 10 17 20 17 20 1 9 1 9 16 23 16 23 19 25 19 25 2 3 2 3 16 24 16 24 17 26 17 26 6 18 6 18 13 24 13 24 14 26 14 26 -5.0908 176.9345 -179.9386 0.0655 0.0769 -179.919 -0.0684 179.8735 -179.924 0.0178 0.2545 -179.8238 -179.8734 0.0483 179.8468 -0.1482 0.0064 -179.9885 -0.1468 179.9266 179.9046 -0.0221 -179.9007 0.1033 0.035 -179.961 179.3401 -0.3311 -0.5708 179.758 -0.06 -178.8503 179.8426 1.0523 -179.3821 0.289 0.5373 -179.7916 -0.0228 179.9695 -179.9338 0.0585 0.0185 -179.9092 178.8451 -1.0826 -83.8849 98.3458 97.3236 -80.4456 -0.0032 179.9892 179.9929 -0.0147 -0.0486 179.9605 179.9465 -0.0445 -179.9404 0.0553 0.0671 -179.9372 179.9525 -0.0399 -0.0432 179.9644 0.0368 -179.9724 179.9638 -0.0453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 162 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 27 27 27 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= 9045 NPrTT= 48027 LenC2= 7813 LenP2D= 26156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.73D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00634 0.00998 0.01425 0.01561 0.01616 0.01684 0.01712 0.01754 0.01860 0.01972 0.01999 0.02007 0.02049 0.02076 0.02086 0.02136 0.02164 0.02167 0.02185 0.02471 0.04211 0.05719 0.09453 0.14507 0.15179 0.15971 0.15983 0.16001 0.16007 0.16017 0.19746 0.21157 0.22299 0.22471 0.23507 0.24296 0.24707 0.24779 0.24854 0.24961 0.25009 0.25036 0.25146 0.26026 0.27836 0.28971 0.30800 0.31692 0.32697 0.33861 0.33912 0.34257 0.34532 0.34569 0.34890 0.34902 0.36862 0.39046 0.40920 0.41363 0.42942 0.43590 0.44269 0.45628 0.46326 0.47199 0.47578 0.48260 0.49091 0.50241 0.64392 0.95701 1.01267 1.02090 RFO step: Lambda=-8.16032375D-08. 1 2 0.00051306 0.00000047 0.00000028 0.00000004 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 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 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 2.37370 2.62476 1.88106 2.36694 2.44156 2.43916 2.80417 2.80322 2.70280 2.65668 2.69444 2.66052 2.86805 2.66589 2.85083 2.64191 2.68889 2.83429 2.67265 2.06813 2.67908 2.06912 2.67710 2.06580 2.67320 2.66761 2.06834 2.06613 2.06879 1.92052 2.16772 2.05883 2.05664 1.90250 2.26731 2.11331 1.89212 2.29216 2.09891 1.89002 2.09857 2.29264 1.90539 2.13127 2.24632 2.24769 2.20158 1.83151 2.06806 2.17276 2.04234 2.07152 2.12142 2.09025 2.06787 2.11641 2.09880 2.03585 2.13576 2.11157 2.07449 2.06979 2.13890 2.10921 2.07090 2.10302 2.08989 2.12184 2.07146 2.10793 2.09112 2.08412 2.15269 1.95326 2.17526 -0.13151 3.07476 -3.13682 0.00297 0.00492 -3.13848 -0.03449 3.10777 3.09406 -0.04687 0.06954 -3.13180 -3.06037 0.02148 -3.10874 0.01776 0.01845 -3.13824 -0.01528 -3.13640 3.12573 0.00461 -3.14087 0.00109 0.00146 -3.13977 2.99341 -0.07629 -0.07940 3.13409 -0.05478 3.08052 3.01120 -0.13669 -3.01666 0.05554 0.10271 -3.10828 -0.00826 3.13275 -3.12507 0.01594 0.04947 -3.10294 -3.08630 0.04447 -0.77876 2.42849 2.35662 -0.71931 -0.00339 3.14037 3.13785 -0.00158 -0.02406 3.12221 3.13246 -0.00445 -3.13720 0.00627 0.00497 -3.13474 -3.14026 -0.00077 -0.00055 3.13894 -0.01006 3.12687 -3.14064 -0.00370 0.00005 0.00003 0.00002 0.00002 -0.00007 -0.00010 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00002 -0.00007 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00000 0.00002 0.00001 0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00002 0.00004 -0.00003 -0.00005 0.00008 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00005 0.00005 0.00000 -0.00008 0.00003 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00004 0.00007 0.00009 -0.00003 0.00004 -0.00008 -0.00001 -0.00007 -0.00009 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00002 -0.00004 -0.00005 0.00003 0.00008 0.00011 0.00016 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00007 -0.00006 -0.00010 0.00001 -0.00005 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00003 -0.00011 -0.00014 0.00012 0.00002 0.00006 -0.00002 -0.00005 -0.00003 -0.00006 0.00005 -0.00012 0.00006 -0.00005 -0.00030 -0.00001 0.00000 -0.00005 -0.00001 -0.00006 -0.00003 0.00002 -0.00005 -0.00001 -0.00002 0.00000 -0.00012 -0.00010 0.00009 0.00002 0.00001 -0.00003 0.00002 -0.00004 -0.00004 0.00009 -0.00007 -0.00007 0.00013 0.00003 -0.00001 -0.00002 0.00008 -0.00015 0.00004 0.00001 0.00018 -0.00019 -0.00005 -0.00005 0.00010 0.00000 0.00000 0.00000 -0.00011 -0.00005 0.00016 -0.00007 -0.00006 0.00013 0.00001 0.00001 -0.00003 -0.00006 0.00010 -0.00004 0.00001 0.00002 -0.00003 -0.00018 0.00024 -0.00003 -0.00012 -0.00065 0.00024 0.00015 -0.00015 -0.00023 -0.00010 -0.00010 -0.00004 -0.00004 0.00038 0.00015 0.00033 0.00010 -0.00002 -0.00014 0.00004 -0.00008 -0.00023 0.00002 -0.00023 0.00002 0.00006 0.00000 0.00006 0.00000 -0.00086 -0.00051 -0.00059 -0.00023 -0.00027 -0.00026 -0.00058 -0.00056 0.00078 0.00045 0.00051 0.00018 -0.00009 -0.00009 0.00021 0.00021 0.00032 0.00019 0.00030 0.00017 0.00171 0.00117 0.00172 0.00119 -0.00006 -0.00003 0.00000 0.00003 0.00000 -0.00007 0.00012 0.00005 0.00001 0.00010 0.00001 0.00009 0.00006 0.00004 -0.00002 -0.00005 -0.00018 -0.00012 -0.00005 0.00002 0.00005 0.00004 0.00006 0.00003 -0.00009 -0.00013 0.00018 0.00003 0.00003 -0.00003 -0.00007 -0.00003 -0.00010 0.00004 -0.00014 0.00009 -0.00006 -0.00033 -0.00001 0.00000 -0.00006 -0.00001 -0.00010 -0.00004 0.00000 -0.00005 -0.00001 -0.00003 0.00000 -0.00021 -0.00009 0.00008 0.00001 0.00000 -0.00001 0.00002 -0.00005 -0.00004 0.00009 -0.00007 -0.00005 0.00010 0.00002 0.00001 -0.00004 0.00006 -0.00014 0.00005 0.00000 0.00014 -0.00015 -0.00005 -0.00005 0.00010 -0.00001 0.00001 0.00000 -0.00017 -0.00003 0.00020 -0.00009 -0.00011 0.00021 0.00000 0.00002 -0.00003 -0.00010 0.00012 -0.00002 0.00003 0.00002 -0.00005 -0.00023 0.00029 -0.00003 -0.00020 -0.00063 0.00020 0.00013 -0.00014 -0.00022 -0.00008 -0.00006 0.00003 0.00005 0.00035 0.00019 0.00025 0.00009 -0.00009 -0.00023 0.00003 -0.00011 -0.00024 0.00002 -0.00025 0.00001 0.00005 0.00000 0.00007 0.00002 -0.00083 -0.00048 -0.00062 -0.00028 -0.00024 -0.00018 -0.00046 -0.00040 0.00076 0.00044 0.00048 0.00016 -0.00009 -0.00008 0.00023 0.00024 0.00029 0.00017 0.00023 0.00011 0.00160 0.00118 0.00167 0.00124 -0.00006 -0.00003 -0.00001 0.00002 0.00001 -0.00004 0.00015 0.00009 0.00002 0.00010 0.00001 0.00009 0.00005 0.00002 -0.00003 -0.00005 -0.00018 -0.00012 -0.00006 0.00000 2.37375 2.62480 1.88112 2.36697 2.44147 2.43903 2.80435 2.80325 2.70283 2.65666 2.69437 2.66050 2.86795 2.66593 2.85069 2.64200 2.68884 2.83396 2.67264 2.06813 2.67902 2.06911 2.67700 2.06576 2.67320 2.66756 2.06832 2.06610 2.06879 1.92031 2.16762 2.05891 2.05665 1.90250 2.26730 2.11332 1.89207 2.29211 2.09900 1.88995 2.09853 2.29275 1.90541 2.13128 2.24628 2.24775 2.20144 1.83156 2.06806 2.17291 2.04220 2.07147 2.12137 2.09035 2.06786 2.11642 2.09881 2.03569 2.13573 2.11177 2.07440 2.06967 2.13911 2.10922 2.07092 2.10299 2.08979 2.12195 2.07144 2.10796 2.09115 2.08407 2.15246 1.95355 2.17523 -0.13171 3.07413 -3.13662 0.00309 0.00478 -3.13870 -0.03457 3.10772 3.09409 -0.04681 0.06990 -3.13162 -3.06011 0.02156 -3.10883 0.01753 0.01848 -3.13834 -0.01551 -3.13637 3.12548 0.00462 -3.14083 0.00108 0.00153 -3.13975 2.99258 -0.07677 -0.08002 3.13381 -0.05502 3.08034 3.01073 -0.13709 -3.01590 0.05598 0.10319 -3.10812 -0.00834 3.13267 -3.12484 0.01617 0.04976 -3.10277 -3.08607 0.04458 -0.77716 2.42967 2.35829 -0.71806 -0.00345 3.14034 3.13784 -0.00156 -0.02405 3.12217 3.13261 -0.00436 -3.13718 0.00637 0.00498 -3.13466 -3.14021 -0.00075 -0.00058 3.13889 -0.01024 3.12675 -3.14069 -0.00370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000017 0.003233 0.000513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.067287e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 19 11 20 27 20 6 6 16 8 9 14 10 13 11 12 11 15 17 20 18 21 19 22 16 23 18 19 25 24 26 1.2561 1.389 0.9954 1.2525 1.292 1.2907 1.4839 1.4834 1.4303 1.4059 1.4258 1.4079 1.5177 1.4107 1.5086 1.398 1.4229 1.4998 1.4143 1.0944 1.4177 1.0949 1.4167 1.0932 1.4146 1.4116 1.0945 1.0933 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 20 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 1 1 9 9 9 17 8 8 18 7 7 19 10 10 16 6 6 15 12 12 19 13 13 16 14 14 17 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 5 16 16 9 14 14 10 13 13 11 12 12 11 15 15 9 10 10 17 20 20 18 21 21 19 22 22 16 23 23 15 18 18 19 25 25 16 24 24 17 26 26 3 12 12 110.0376 124.201 117.9621 117.8369 109.0051 129.9072 121.0836 108.4103 131.3309 120.2587 108.2899 120.2394 131.3589 109.1706 122.1126 128.7046 128.7831 126.1411 104.9376 118.4912 124.4902 117.0177 118.6893 121.5483 119.7624 118.4803 121.2615 120.2525 116.6459 122.3703 120.9838 118.8598 118.5901 122.55 120.8489 118.654 120.4942 119.7419 121.5723 118.6858 120.7756 119.8126 119.4113 123.3401 111.9138 124.6332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 4 4 5 5 9 9 14 14 8 8 14 14 8 8 9 9 7 7 13 13 7 7 10 10 7 7 12 12 7 7 11 11 8 8 15 15 8 8 11 11 9 9 20 20 9 9 17 17 8 8 21 21 7 7 22 22 10 10 23 23 6 6 15 15 12 12 25 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 20 20 16 16 16 16 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 19 19 19 3 12 15 18 15 18 10 13 10 13 11 12 11 12 19 22 19 22 11 15 11 15 18 21 18 21 1 10 1 10 17 20 17 20 1 9 1 9 16 23 16 23 19 25 19 25 2 3 2 3 16 24 16 24 17 26 17 26 6 18 6 18 13 24 13 24 14 26 14 -7.535 176.1705 -179.7265 0.1699 0.2818 -179.8217 -1.9762 178.0623 177.2763 -2.6852 3.9845 -179.4391 -175.346 1.2305 -178.1177 1.0176 1.0571 -179.8077 -0.8753 -179.7023 179.0913 0.2642 -179.9587 0.0622 0.0836 -179.8955 171.5095 -4.3712 -4.5492 179.57 -3.1388 176.5006 172.529 -7.8316 -172.842 3.182 5.8849 -178.0911 -0.4731 179.4935 -179.0533 0.9132 2.8344 -177.7856 -176.832 2.548 -44.6199 139.1425 135.0243 -41.2133 -0.1941 179.9299 179.7853 -0.0907 -1.3788 178.8894 179.477 -0.2548 -179.7484 0.3595 0.2845 -179.6076 -179.9238 -0.0442 -0.0314 179.8482 -0.5766 179.1563 -179.9451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.15349999999984 AuxInfo=1/0/N:19,14,17,18,13,15,16,8,7,12,10,9,11,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:27O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s1s9s10;s9;s8;s7;s10;s6s15;s12;s13s16;s14s17;s2s3s12;s13;s14;s15;s18;s17;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.343497 0.000000 3.597138 2.246033 0.000000 6.682233 9.547298 9.912151 0.000000 5.428499 8.551255 8.906026 2.164599 0.000000 5.544792 8.510661 8.870720 1.220145 1.218180 0.000000 3.561051 4.429686 4.676696 6.398902 6.318843 5.705373 0.000000 3.557607 5.360956 5.665438 4.920632 4.942583 4.250206 1.478440 0.000000 2.442335 3.151639 3.386229 7.001594 6.470612 6.111523 1.429049 2.359904 0.000000 2.432545 4.963410 5.286658 4.693989 4.106767 3.739316 2.359994 1.430112 2.384718 0.000000 1.198733 3.566211 3.855454 6.129105 5.241381 5.093498 2.401512 2.397897 1.515827 1.504991 0.000000 3.150851 2.343495 2.439501 8.382147 7.796708 7.483326 2.435836 3.668460 1.380565 3.746964 2.631561 0.000000 4.817990 6.708770 7.024495 4.130942 4.743260 3.780899 2.603293 1.385634 3.718539 2.449015 3.713765 4.974627 0.000000 4.822784 4.976088 5.161376 7.361606 7.542465 6.814614 1.383492 2.599956 2.447238 3.716156 3.717684 2.834851 3.281458 0.000000 3.112357 6.055651 6.396135 3.580464 2.731998 2.494191 3.673491 2.449063 3.740964 1.378334 2.603877 5.080082 2.858476 4.979956 0.000000 4.498843 7.279578 7.630910 2.309637 2.311135 1.479971 4.227239 2.770354 4.704579 2.385200 3.839379 6.084324 2.433787 5.342262 1.416219 0.000000 4.539043 3.252867 3.264327 9.150654 8.834148 8.373555 2.786930 4.245349 2.409406 4.727397 3.876501 1.414666 5.360079 2.440436 6.103987 6.916333 0.000000 5.191478 7.563014 7.904912 2.725092 3.567638 2.483698 3.829609 2.397286 4.705988 2.786396 4.273050 6.050715 1.406284 4.664886 2.461858 1.399491 6.616494 0.000000 5.204208 4.473537 4.559118 8.702913 8.718579 8.082042 2.399829 3.831918 2.787839 4.708605 4.284396 2.433601 4.670407 1.411454 6.056631 6.602108 1.390680 6.034518 0.000000 3.102068 1.371258 1.204915 9.262497 8.362909 8.250600 3.822733 4.864792 2.513825 4.573257 3.158691 1.493730 6.231686 4.328046 5.762562 6.956845 2.505944 7.160633 3.788625 0.000000 5.719366 7.250745 7.546515 4.788519 5.700078 4.651312 2.925047 2.164173 4.256158 3.446243 4.560962 5.358577 1.089236 3.125277 3.947693 3.420253 5.464463 2.168804 4.529195 6.735223 0.000000 5.720817 6.036639 6.233773 7.243318 7.735830 6.870325 2.161588 2.919285 3.443935 4.251821 4.561555 3.924137 3.121708 1.089332 5.366749 5.448217 3.423570 4.520703 2.174360 5.417181 2.611544 0.000000 2.992556 6.168752 6.501496 3.923136 2.436037 2.713463 4.530141 3.457629 4.305982 2.171881 2.921563 5.545471 3.956274 5.887095 1.097932 2.189946 6.715170 3.453005 6.849762 5.968377 5.045449 6.368962 0.000000 6.282878 8.625976 8.971376 2.405347 3.891872 2.683674 4.760346 3.398129 5.745343 3.884448 5.370723 7.066393 2.176147 5.421211 3.448296 2.163390 7.532422 1.098364 6.824644 8.223979 2.505371 5.087990 4.346760 0.000000 5.290619 3.363812 3.245585 10.235228 9.862070 9.439500 3.879356 5.335966 3.396129 5.760616 4.787988 2.171043 6.447232 3.429684 7.130246 7.989837 1.092440 7.708932 2.158127 2.698598 6.513739 4.323718 7.681491 8.621190 0.000000 6.291829 5.305826 5.349556 9.515834 9.680096 8.977699 3.387382 4.746843 3.880051 5.735657 5.374967 3.422451 5.407653 2.164595 7.060740 7.503328 2.152813 6.806005 1.092237 4.657907 5.075658 2.491680 7.893838 7.498375 2.482856 0.000000 3.765428 0.999192 2.381961 10.211656 9.052642 9.126290 5.369305 6.230212 4.035615 5.690947 4.243111 3.242920 7.590773 5.953757 6.680015 7.971685 4.136250 8.369184 5.414499 1.981703 8.183522 7.021584 6.651219 9.446337 4.099173 6.212702 0.000000 0.7905235 0.1890469 0.1564418 -14.23094 -10.05377 -10.01887 -9.98445 -9.96103 -9.96025 -9.95627 -9.95459 -9.95363 -9.95002 -9.94719 -9.94690 -9.94629 -9.94529 -9.94499 -1.18258 -1.04975 -1.01727 -1.01274 -0.96229 -0.85765 -0.82950 -0.78479 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85916 0.97757 0.84541 1.33988 1.11272 0.94920 0.37685 0.18169 0.32336 1.13233 0.85941 0.95385 0.87406 1.22328 1.09833 1.13850 0.46706 0.31969 0.33480 1.13248 0.85919 0.97749 0.83806 1.05909 1.16786 1.17618 0.33179 0.34078 0.29396 1.13260 0.85893 0.98221 0.90560 1.12023 1.18382 1.04644 0.27964 0.31875 0.35410 1.13260 0.85892 0.98308 0.90535 1.37724 0.92874 1.04373 0.42766 0.16415 0.35108 1.15949 0.83052 0.90040 0.55930 1.02371 0.97749 0.98536 0.16897 0.06709 0.29332 1.17431 0.81369 0.75576 0.42022 0.91073 0.94105 0.77157 -0.15883 -0.16404 0.21472 1.17435 0.81366 0.75869 0.45053 0.92840 0.93316 0.74824 -0.09795 -0.22676 0.20698 1.17430 0.81362 0.74795 0.51904 0.92580 0.91164 0.78957 -0.04011 -0.00982 0.23170 1.17429 0.81366 0.74864 0.48121 0.92791 0.91527 0.78828 -0.06595 -0.28993 0.23631 1.17451 0.81354 0.79143 0.30556 0.93021 0.88945 0.69879 0.37768 0.11495 0.15171 1.17428 0.81377 0.75947 0.41109 0.93765 0.91417 0.78134 -0.22242 -0.06711 0.18538 1.17431 0.81399 0.74883 0.56244 0.91763 0.95803 0.76692 0.01436 0.18191 0.22957 1.17433 0.81400 0.75173 0.55786 0.92828 0.94991 0.75843 0.11692 0.14173 0.22553 1.17434 0.81387 0.75166 0.62623 0.92346 0.98031 0.72453 0.18016 0.22072 0.18491 1.17436 0.81391 0.76632 0.36502 0.80692 0.93316 0.84728 -0.06212 -0.24890 0.22963 1.17436 0.81401 0.75556 0.55516 0.95518 0.91115 0.75834 0.20453 0.03251 0.23039 1.17439 0.81398 0.75657 0.57118 0.96010 0.92643 0.72628 0.15510 0.09730 0.20661 1.17440 0.81407 0.75941 0.51301 0.92552 0.94742 0.73910 0.00410 0.10536 0.22900 1.17452 0.81378 0.80434 0.24096 0.79592 0.87701 0.81453 0.18137 0.17074 0.07616 0.51607 0.22351 0.51730 0.22508 0.50150 0.17214 0.50445 0.20572 0.51404 0.22725 0.51543 0.24014 0.46771 0.14298 3.7942 5.6673 1.1382 6.9145 -129.3056 -103.4960 -116.8802 -2.1966 7.7470 -5.2186 -12.7450 13.0646 -0.3196 -2.1966 7.7470 -5.2186 202.5601 35.0722 7.3184 27.1384 41.3525 30.3396 -28.8952 -9.6471 15.2045 -26.7646 -7051.4214 -1426.0907 -212.3087 -140.0626 287.6167 -78.7834 -27.8271 93.6102 13.1886 -1206.9857 -1126.7555 -312.5904 -108.4548 96.2217 3.3562 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 0 262.15349999999984 AuxInfo=1/0/N:19,14,17,18,13,15,16,8,7,12,10,9,11,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:27O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s1s9s10;s9;s8;s7;s10;s6s15;s12;s13s16;s14s17;s2s3s12;s13;s14;s15;s18;s17;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.902805 0.000000 4.215704 2.326021 0.000000 6.768361 9.214805 10.530611 0.000000 5.440656 8.081869 9.558239 2.282571 0.000000 5.556171 8.080108 9.449118 1.292020 1.290746 0.000000 3.607516 4.324175 4.858725 6.485046 6.394794 5.734385 0.000000 3.597128 5.124042 6.000309 5.001863 5.021363 4.275709 1.483402 0.000000 2.503895 2.969073 3.645555 7.099734 6.540085 6.145896 1.430260 2.372333 0.000000 2.467564 4.593815 5.766725 4.776194 4.167630 3.757011 2.359972 1.425837 2.399930 0.000000 1.256109 3.174654 4.346960 6.215806 5.290043 5.112820 2.389881 2.391981 1.517708 1.508595 0.000000 3.238664 2.394517 2.440009 8.510369 7.893000 7.548042 2.463351 3.708829 1.410730 3.793562 2.668919 0.000000 4.868246 6.502745 7.371142 4.182674 4.823853 3.793930 2.634598 1.407889 3.753979 2.457287 3.727594 5.037137 0.000000 4.893397 5.061420 5.164656 7.451044 7.638584 6.856673 1.405855 2.617772 2.469476 3.734780 3.730170 2.866705 3.315548 0.000000 3.126423 5.625097 6.959418 3.655910 2.772186 2.497640 3.697686 2.471196 3.772765 1.398037 2.620686 5.142219 2.878637 5.021440 0.000000 4.514719 6.888540 8.154949 2.381011 2.378392 1.483902 4.252328 2.791958 4.734496 2.395388 3.851101 6.144460 2.446708 5.380822 1.416660 0.000000 4.622235 3.560680 2.978580 9.265020 8.930684 8.430246 2.810650 4.276177 2.435137 4.763422 3.905035 1.422901 5.411967 2.459808 6.158999 6.968552 0.000000 5.235417 7.276755 8.349769 2.768497 3.649425 2.492404 3.866185 2.427794 4.748413 2.805341 4.296101 6.121837 1.414305 4.706954 2.482833 1.414596 6.676760 0.000000 5.290702 4.739326 4.369319 8.803310 8.820161 8.133302 2.426348 3.858060 2.820497 4.740075 4.311921 2.465222 4.712136 1.417709 6.109079 6.649566 1.411640 6.084914 0.000000 3.269034 1.388964 1.252529 9.449382 8.513688 8.374156 3.871271 4.942695 2.576038 4.678186 3.268363 1.499842 6.328546 4.363310 5.885337 7.070900 2.492607 7.275885 3.806025 0.000000 5.780522 7.129225 7.816291 4.829374 5.786232 4.666893 2.965694 2.189115 4.298104 3.459542 4.580315 5.425529 1.094406 3.164250 3.972986 3.437596 5.521432 2.175931 4.573698 6.826723 0.000000 5.786690 6.126722 6.238844 7.316419 7.830470 6.904559 2.184708 2.932754 3.467979 4.263967 4.571243 3.961555 3.145462 1.094933 5.401260 5.479731 3.450325 4.552214 2.184698 5.457488 2.640888 0.000000 2.987926 5.669463 7.124972 4.002160 2.454614 2.719912 4.545288 3.472112 4.329884 2.187694 2.937689 5.599732 3.971702 5.921408 1.093174 2.190078 6.763192 3.470672 6.896114 6.093043 5.065992 6.396843 0.000000 6.317534 8.350594 9.404659 2.403152 3.953681 2.671730 4.806117 3.432719 5.790264 3.897819 5.389278 7.141173 2.194289 5.476668 3.454769 2.163630 7.601130 1.093349 6.886578 8.337359 2.530090 5.137988 4.348124 0.000000 5.372068 3.821893 2.716279 10.351522 9.956795 9.497154 3.905126 5.368502 3.421666 5.798039 4.818510 2.171683 6.501533 3.452548 7.185784 8.043080 1.094517 7.771170 2.181464 2.656253 6.574147 4.355633 7.730057 8.692474 0.000000 6.378490 5.654645 5.049260 9.618128 9.788772 9.034162 3.421369 4.779412 3.915125 5.770525 5.404476 3.450776 5.455838 2.179825 7.117159 7.556401 2.170032 6.862018 1.094757 4.661795 5.128076 2.513630 7.943231 7.569554 2.504688 0.000000 3.434801 0.995413 2.424473 9.960782 8.669026 8.782922 5.291089 6.054518 3.907590 5.416843 3.966090 3.263514 7.438478 6.019470 6.346705 7.665946 4.351293 8.151825 5.614569 1.966602 8.097050 7.094305 6.255442 9.232972 4.435257 6.482207 0.000000 0.7921026 0.1846882 0.1520075 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= 205 205 205 205 205 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9045 NPrTT= 48027 LenC2= 7794 LenP2D= 26000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.84D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -966.854850294242 -966.208057959933 0.646792334309 -961.873107557047 4.334950402886 -966.941314976500 -5.068207419453 -967.229903506475 -0.288588529976 -967.233369362441 -0.003465855966 -967.285678879499 -0.052309517057 -967.287838309857 -0.002159430358 -967.288744302981 -0.000905993124 -967.288868806682 -0.000124503701 -967.288905519334 -0.000036712651 -967.288909201780 -0.000003682447 -967.288868078646 0.000041123135 -967.288861667478 0.000006411167 -967.288869309693 -0.000007642215 -967.288869495618 -0.000000185924 -967.288869514782 -0.000000019164 -967.288869561942 -0.000000047160 -967.288869569600 -0.000000007657 -967.288869569967 -0.000000000367 -967.288869570035 -0.000000000069 -967.288869570018 0.000000000017 -967.288869570 22 9.642418554289e+02 -5.082038656643e+03 1.740039345790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49277090e+00 2.22967868e+00 4.47803939e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.016849837 -0.088091759 -0.000625371 -0.000591811 -0.006254766 0.028795373 0.023726281 -0.024065713 -0.061788995 -0.073100955 0.063814306 0.001991131 -0.007449443 -0.097977666 0.001202593 0.064898690 0.028807263 -0.002594857 -0.007257276 -0.014867746 -0.000069404 0.013484841 -0.010432929 -0.000286334 -0.016856064 0.006194959 0.001131422 0.007483799 0.010922887 -0.000293618 -0.011703124 0.084067739 0.000304263 0.013441713 -0.003076948 -0.003674660 -0.005024862 0.007436114 0.000084439 0.001203235 0.011456184 0.000009622 -0.013559961 -0.012337695 0.000590941 0.012400686 -0.002473982 -0.000434079 0.010236498 -0.007408985 -0.001407628 -0.011387774 0.011254163 0.000317860 -0.000599941 0.015200839 0.000034982 -0.017224652 0.016680339 0.040335154 -0.000178683 0.003399352 -0.000002589 -0.001451229 0.003507330 -0.000017744 -0.000050983 0.002658768 -0.000015492 0.001236794 -0.003505273 -0.000029024 0.001480075 0.000135856 -0.000159939 0.001573895 0.001295640 0.000030198 -0.001579584 0.003661724 -0.003428242 0.097977666 0.024872988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.314542436248 -967.314570763016 -0.000028326768 -967.314567411953 0.000003351063 -967.314571298279 -0.000003886325 -967.314571144541 0.000000153738 -967.314571369029 -0.000000224488 -967.314571385094 -0.000000016065 -967.314571385456 -0.000000000362 -967.314571385442 0.000000000015 -967.314571385467 -0.000000000025 -967.314571385 10 9.630064094376e+02 -5.048735830482e+03 1.724252987886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 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 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 -18.824643 -18.809843 -18.809485 -18.788991 -18.783766 -14.220825 -10.058167 -10.021989 -9.993705 -9.967954 -9.967913 -9.963096 -9.961399 -9.959013 -9.958015 -9.957229 -9.954049 -9.954015 -9.952848 -9.950691 -1.119057 -1.033508 -0.981834 -0.963892 -0.953339 -0.856870 -0.826619 -0.784194 -0.745653 -0.734177 -0.720157 -0.660204 -0.653902 -0.620335 -0.593542 -0.571481 -0.556672 -0.536202 -0.503806 -0.497401 -0.479544 -0.478623 -0.462189 -0.451765 -0.449598 -0.439467 -0.432950 -0.429366 -0.424919 -0.416372 -0.406779 -0.392503 -0.385039 -0.366138 -0.362527 -0.361502 -0.358417 -0.349561 -0.341557 -0.304460 -0.289818 -0.280846 -0.275187 -0.273006 -0.266522 -0.250888 -0.247772 -0.245011 -0.232758 -0.157302 -0.143736 -0.105974 -0.084698 -0.052014 -0.030769 -0.019257 0.030263 0.042810 0.066848 0.074530 0.078411 0.090504 0.101119 0.102387 0.117010 0.126475 0.132717 0.136951 0.147965 0.156898 0.163128 0.175567 0.177879 0.192085 0.201787 0.208015 0.221048 0.230088 0.231830 0.241527 0.246880 0.256057 0.262871 0.266577 0.274886 0.275930 0.284361 0.292965 0.294683 0.309719 0.315781 0.327489 0.328299 0.332917 0.335957 0.345260 0.347372 0.348995 0.358923 0.367976 0.374141 0.374870 0.382673 0.391540 0.398431 0.407774 0.416275 0.422204 0.430784 0.449589 0.456218 0.471109 0.480330 0.494534 0.502155 0.513816 0.521016 0.532297 0.542223 0.551327 0.555498 0.568438 0.569932 0.576543 0.593146 0.605199 0.611171 0.635834 0.646776 0.667787 0.669107 0.677589 0.701575 0.710228 0.729688 0.747115 0.750298 0.764375 0.789305 0.800905 0.808195 0.823001 0.840802 0.844970 0.858225 0.887964 0.908035 0.917645 0.928858 0.943935 0.961639 0.968643 0.979922 1.024307 1.041487 1.049310 1.072254 1.111781 1.113408 1.145382 1.153295 1.175702 1.200020 1.219433 1.237002 1.326726 1.367025 1.387864 1.429854 1.538097 1.549453 1.660985 1.728659 1.750680 22.194079 22.407173 22.470529 22.488637 22.539968 22.568416 22.575884 22.597411 22.640200 22.680548 22.689205 22.705492 22.752037 22.777229 31.336725 41.431014 41.439651 41.513070 41.539176 41.551776 29.115848 29.116714 29.116789 29.116385 29.117041 22.046751 15.956082 15.954290 15.954398 15.952877 15.952036 15.951972 15.954314 15.952793 15.951327 15.954263 15.954228 15.950875 15.955523 15.954465 2.496150 2.513389 2.657595 2.817715 2.850114 1.537059 1.567697 1.661275 1.668433 1.715714 1.746015 1.792931 1.779902 1.760208 1.715094 1.739775 1.495571 1.750524 1.971382 1.771297 1.519241 1.694912 1.636700 1.647698 2.065463 1.437862 1.495786 2.086310 1.545401 1.374798 1.838788 1.974879 1.529944 1.873705 1.467624 1.337036 1.403682 1.606446 2.012059 1.279419 2.353908 1.897618 1.515381 1.820742 2.390114 1.994230 2.582276 1.737844 2.396527 1.999016 2.136665 1.825600 1.645899 1.884391 1.909932 1.897767 1.603580 2.582922 1.405558 1.934060 1.661502 1.926864 1.410912 1.521931 1.562078 2.065271 1.628754 1.879615 1.924713 1.988183 1.927468 2.023665 1.707507 1.706575 1.763801 1.967266 1.367893 1.615949 2.025555 1.499177 1.371414 2.480093 1.499455 1.827577 1.316781 1.534809 1.434463 1.381746 1.714936 2.154684 1.532350 1.705647 2.170353 1.807390 1.994950 1.732277 1.606059 2.125635 1.472782 2.177267 1.682984 2.513275 2.034788 2.053214 1.817660 1.703485 1.933739 2.027519 1.854139 2.683625 1.882448 2.277731 2.008099 2.192258 1.748032 2.151392 1.933398 2.752321 2.496826 1.953090 2.623298 2.162705 3.073389 2.211693 2.724985 3.299683 2.530957 2.898082 2.476703 2.629917 2.382129 2.320076 2.439111 2.461736 2.317276 2.581746 2.476917 2.488815 2.402958 2.818108 2.385177 2.606494 2.353990 2.713225 2.605249 2.799658 2.531989 2.863399 2.754329 2.867447 2.789184 2.931652 2.850144 2.901660 2.770063 2.772677 2.934201 2.785336 2.887581 2.909762 2.797170 3.021783 2.841338 3.056935 2.904936 2.872155 3.868872 2.997319 2.970461 4.860015 4.783054 5.157331 5.259494 5.347276 57.414784 57.408321 57.403922 57.409235 57.407448 57.406199 57.407692 57.406857 57.398374 57.392250 57.393800 57.405980 57.389406 57.384609 80.066774 105.856008 105.851715 105.843458 105.839713 105.838015 9.630064094376D+02 PT3510.700S 2018-03-19T10:56:38.000+01:00 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 O O O O O N C C C C C C C C C C C C C C H H H H H H H -0.098293 -0.401316 -0.176869 -0.182320 -0.172554 0.034376 0.320812 0.310709 -0.063690 0.270292 -0.247839 0.312380 -0.367989 -0.418717 -0.580194 0.374420 -0.391203 -0.387951 -0.211395 0.050668 0.260420 0.257616 0.326356 0.289829 0.258707 0.244431 0.389314 0.00000 -14.22082 -10.05817 -10.02199 -9.99371 -9.96795 -9.96791 -9.96310 -9.96140 -9.95901 -9.95801 -9.95723 -9.95405 -9.95401 -9.95285 -9.95069 -1.11906 -1.03351 -0.98183 -0.96389 -0.95334 -0.85687 -0.82662 -0.78419 -0.74565 -0.73418 -0.72016 -0.66020 -0.65390 -0.62033 -0.59354 -0.57148 -0.55667 -0.53620 -0.50381 -0.49740 -0.47954 -0.47862 -0.46219 -0.45176 -0.44960 -0.43947 -0.43295 -0.42937 -0.42492 -0.41637 -0.40678 -0.39250 -0.38504 -0.36614 -0.36253 -0.36150 -0.35842 -0.34956 -0.34156 -0.30446 -0.28982 -0.28085 -0.27519 -0.27301 -0.26652 -0.25089 -0.24777 -0.24501 -0.23276 -0.15730 -0.14374 -0.10597 -0.08470 -0.05201 -0.03077 -0.01926 0.03026 0.04281 0.06685 0.07453 0.07841 0.09050 0.10112 0.10239 0.11701 0.12648 0.13272 0.13695 0.14797 0.15690 0.16313 0.17557 0.17788 0.19209 0.20179 0.20801 0.22105 0.23009 0.23183 0.24153 0.24688 0.25606 0.26287 0.26658 0.27489 0.27593 0.28436 0.29297 0.29468 0.30972 0.31578 0.32749 0.32830 0.33292 0.33596 0.34526 0.34737 0.34899 0.35892 0.36798 0.37414 0.37487 0.38267 0.39154 0.39843 0.40777 0.41628 0.42220 0.43078 0.44959 0.45622 0.47111 0.48033 0.49453 0.50216 0.51382 0.52102 0.53230 0.54222 0.55133 0.55550 0.56844 0.56993 0.57654 0.59315 0.60520 0.61117 0.63583 0.64678 0.66779 0.66911 0.67759 0.70157 0.71023 0.72969 0.74712 0.75030 0.76437 0.78930 0.80091 0.80819 0.82300 0.84080 0.84497 0.85822 0.88796 0.90803 0.91764 0.92886 0.94393 0.96164 0.96864 0.97992 1.02431 1.04149 1.04931 1.07225 1.11178 1.11341 1.14538 1.15329 1.17570 1.20002 1.21943 1.23700 1.32673 1.36703 1.38786 1.42985 1.53810 1.54945 1.66098 1.72866 1.75068 22.19408 22.40717 22.47053 22.48864 22.53997 22.56842 22.57588 22.59741 22.64020 22.68055 22.68920 22.70549 22.75204 22.77723 31.33673 41.43101 41.43965 41.51307 41.53918 41.55178 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13257 0.85907 0.98284 0.86682 1.34891 1.06875 0.93642 0.39357 0.20592 0.33243 1.13237 0.85936 0.95638 0.88944 1.23007 1.04869 1.16550 0.44878 0.25925 0.40247 1.13256 0.85913 0.97804 0.86352 1.03973 1.23318 1.09510 0.25722 0.42386 0.34284 1.13276 0.85882 0.99179 0.92944 1.08378 1.16094 1.04034 0.29677 0.33892 0.37119 1.13277 0.85881 0.99274 0.92964 1.37171 0.87493 1.03692 0.44815 0.18149 0.36807 1.15966 0.83046 0.89399 0.64907 0.99502 0.95134 0.96248 0.15835 0.06612 0.31273 1.17434 0.81372 0.75397 0.45126 0.90564 0.93386 0.77018 -0.15018 -0.16871 0.21927 1.17437 0.81368 0.75709 0.46959 0.92192 0.93057 0.74717 -0.09749 -0.20634 0.20851 1.17433 0.81365 0.74694 0.52846 0.92001 0.90603 0.78001 -0.07722 -0.05185 0.22288 1.17432 0.81370 0.74840 0.49232 0.92026 0.91353 0.78599 -0.06222 -0.28213 0.23717 1.17459 0.81360 0.78837 0.36183 0.91659 0.87076 0.68883 0.35728 0.09698 0.16676 1.17433 0.81382 0.75593 0.46753 0.92227 0.90617 0.77990 -0.20265 -0.04806 0.19684 1.17435 0.81402 0.74897 0.57199 0.90868 0.95275 0.76178 0.01032 0.18066 0.23282 1.17437 0.81401 0.75282 0.56557 0.92454 0.94187 0.74881 0.12005 0.13773 0.22504 1.17436 0.81389 0.75342 0.62464 0.91415 0.98183 0.72084 0.17688 0.21533 0.18360 1.17439 0.81395 0.76676 0.36992 0.79872 0.92919 0.84391 -0.09291 -0.24239 0.22850 1.17441 0.81399 0.75659 0.57287 0.95902 0.90533 0.73778 0.18685 0.05753 0.22042 1.17441 0.81400 0.75795 0.57352 0.95972 0.91838 0.72416 0.15199 0.09504 0.20806 1.17443 0.81409 0.75941 0.52636 0.91918 0.94202 0.73650 -0.00590 0.10812 0.23279 1.17461 0.81381 0.80363 0.26148 0.83531 0.84668 0.76513 0.13990 0.15993 0.11497 0.51355 0.22945 0.51439 0.22976 0.50210 0.16612 0.50526 0.20140 0.51034 0.21672 0.51359 0.24143 0.47058 0.13807 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 O O O O O N C C C C C C C C C C C C C C H H H H H H H -0.127285 -0.392324 -0.225172 -0.204750 -0.195223 0.020781 0.296640 0.280929 0.036763 0.258667 -0.235590 0.233910 -0.356336 -0.404810 -0.558946 0.409967 -0.384796 -0.377218 -0.206997 0.084557 0.256996 0.255850 0.331774 0.293347 0.272930 0.244979 0.391358 0.00000 1.38147241e+00 2.25036250e+00 3.55318374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5114 5.7199 0.9031 6.7721 -141.0250 -100.9607 -115.4166 -3.0675 7.6814 -4.1539 -21.8909 18.1734 3.7175 -3.0675 7.6814 -4.1539 137.4322 25.7392 -0.1483 35.6913 54.4182 28.7316 -20.9733 -12.9824 8.3148 -21.9809 -7848.3368 -1410.7927 -180.9274 -85.5493 349.9997 -136.3293 -4.8475 105.7330 44.7557 -1227.5273 -1129.4843 -309.3258 -76.5709 76.8426 -16.5799 0 -967.3145714 8.424E-9 3.446E-5 -16.275373,13.5114961,2.7638769,-2.2805806,5.7109271,-3.0882998 C01 [X(C14H7N1O5)] 1.3814724 2.2503625 0.3553184 @ -0.000000593 -0.000046056 -0.000010642 -0.000004587 -0.000019588 0.000019660 0.000013406 -0.000021855 -0.000006977 0.000043220 -0.000064916 -0.000017086 -0.000003027 0.000099483 -0.000012657 -0.000088199 -0.000056045 0.000043250 0.000004786 0.000024118 -0.000005599 -0.000038421 -0.000018422 0.000002050 -0.000019933 -0.000036339 0.000002140 0.000062833 0.000007480 0.000006639 -0.000007766 0.000094144 0.000012343 0.000043934 -0.000046730 -0.000008210 0.000000790 -0.000001810 -0.000007643 0.000007942 -0.000003418 -0.000001372 -0.000075150 -0.000030179 -0.000001842 0.000107216 0.000013712 -0.000010355 -0.000005869 -0.000017480 -0.000013809 -0.000009681 0.000021511 -0.000002922 -0.000016309 -0.000012773 0.000008222 -0.000047559 0.000133041 0.000027180 0.000008234 -0.000002018 -0.000003323 0.000001343 -0.000001742 -0.000008362 0.000015121 0.000003181 0.000002551 -0.000001290 -0.000011247 -0.000002997 -0.000003559 0.000007505 -0.000002428 0.000002521 -0.000000450 -0.000002299 0.000010595 -0.000013110 -0.000005512 262.15349999999984 AuxInfo=1/0/N:19,14,17,18,13,15,16,8,7,12,10,9,11,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:27O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s1s9s10;s9;s8;s7;s10;s6s15;s12;s13s16;s14s17;s2s3s12;s13;s14;s15;s18;s17;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000276239 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H7NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:19,14,17,18,13,15,16,8,7,12,10,9,11,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:27O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s1s9s10;s9;s8;s7;s10;s6s15;s12;s13s16;s14s17;s2s3s12;s13;s14;s15;s18;s17;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2511.inp" -scrdir="/scratch/" chk=000276239-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276239 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000038 0.008947 0.002432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.911796e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.1618420247 214 508 214 69 69 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 27 27 27 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 0 262.15349999999984 AuxInfo=1/0/N:19,14,17,18,13,15,16,8,7,12,10,9,11,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:27O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s1s9s10;s9;s8;s7;s10;s6s15;s12;s13s16;s14s17;s2s3s12;s13;s14;s15;s18;s17;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.902805 0.000000 4.215704 2.326021 0.000000 6.768361 9.214805 10.530611 0.000000 5.440656 8.081869 9.558239 2.282571 0.000000 5.556171 8.080109 9.449118 1.292020 1.290746 0.000000 3.607516 4.324176 4.858726 6.485046 6.394794 5.734386 0.000000 3.597128 5.124042 6.000309 5.001863 5.021364 4.275710 1.483402 0.000000 2.503895 2.969073 3.645554 7.099735 6.540086 6.145897 1.430260 2.372333 0.000000 2.467564 4.593816 5.766725 4.776194 4.167630 3.757012 2.359972 1.425837 2.399931 0.000000 1.256108 3.174653 4.346959 6.215807 5.290044 5.112821 2.389881 2.391982 1.517708 1.508596 0.000000 3.238664 2.394517 2.440009 8.510369 7.893001 7.548043 2.463351 3.708830 1.410730 3.793562 2.668919 0.000000 4.868246 6.502746 7.371143 4.182674 4.823853 3.793930 2.634598 1.407889 3.753979 2.457288 3.727595 5.037138 0.000000 4.893396 5.061420 5.164656 7.451045 7.638585 6.856673 1.405855 2.617772 2.469475 3.734780 3.730170 2.866704 3.315549 0.000000 3.126423 5.625097 6.959417 3.655910 2.772187 2.497641 3.697685 2.471196 3.772765 1.398037 2.620685 5.142219 2.878637 5.021440 0.000000 4.514718 6.888540 8.154949 2.381011 2.378393 1.483903 4.252328 2.791958 4.734496 2.395387 3.851101 6.144460 2.446708 5.380822 1.416660 0.000000 4.622235 3.560681 2.978580 9.265020 8.930684 8.430247 2.810651 4.276177 2.435136 4.763422 3.905035 1.422900 5.411967 2.459808 6.158999 6.968552 0.000000 5.235416 7.276755 8.349769 2.768497 3.649425 2.492404 3.866185 2.427794 4.748413 2.805341 4.296102 6.121837 1.414305 4.706955 2.482833 1.414596 6.676759 0.000000 5.290702 4.739326 4.369319 8.803310 8.820162 8.133302 2.426348 3.858060 2.820496 4.740076 4.311921 2.465221 4.712136 1.417709 6.109079 6.649566 1.411640 6.084914 0.000000 3.269033 1.388964 1.252529 9.449382 8.513687 8.374156 3.871271 4.942694 2.576038 4.678186 3.268362 1.499842 6.328546 4.363310 5.885336 7.070899 2.492608 7.275884 3.806025 0.000000 5.780522 7.129225 7.816291 4.829374 5.786232 4.666893 2.965694 2.189115 4.298105 3.459542 4.580315 5.425529 1.094406 3.164250 3.972986 3.437596 5.521432 2.175931 4.573698 6.826722 0.000000 5.786689 6.126722 6.238844 7.316419 7.830471 6.904560 2.184708 2.932754 3.467979 4.263968 4.571243 3.961554 3.145463 1.094933 5.401260 5.479731 3.450325 4.552214 2.184698 5.457488 2.640889 0.000000 2.987926 5.669464 7.124972 4.002160 2.454614 2.719912 4.545289 3.472113 4.329884 2.187694 2.937689 5.599732 3.971703 5.921409 1.093174 2.190077 6.763193 3.470672 6.896115 6.093042 5.065992 6.396843 0.000000 6.317534 8.350595 9.404660 2.403151 3.953681 2.671729 4.806117 3.432719 5.790265 3.897819 5.389279 7.141174 2.194290 5.476669 3.454769 2.163630 7.601130 1.093350 6.886578 8.337359 2.530091 5.137989 4.348124 0.000000 5.372068 3.821893 2.716279 10.351522 9.956795 9.497155 3.905127 5.368501 3.421666 5.798039 4.818509 2.171683 6.501534 3.452548 7.185784 8.043080 1.094517 7.771170 2.181464 2.656253 6.574146 4.355633 7.730057 8.692474 0.000000 6.378490 5.654645 5.049260 9.618127 9.788772 9.034162 3.421369 4.779412 3.915125 5.770525 5.404476 3.450776 5.455838 2.179824 7.117159 7.556400 2.170032 6.862018 1.094757 4.661795 5.128075 2.513629 7.943231 7.569554 2.504688 0.000000 3.434800 0.995413 2.424472 9.960781 8.669026 8.782922 5.291089 6.054518 3.907590 5.416842 3.966089 3.263514 7.438478 6.019470 6.346704 7.665945 4.351293 8.151824 5.614568 1.966601 8.097049 7.094304 6.255442 9.232972 4.435257 6.482207 0.000000 C14H7NO5 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 0 262.15349999999984 AuxInfo=1/0/N:19,14,17,18,13,15,16,8,7,12,10,9,11,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:27O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s1s9s10;s9;s8;s7;s10;s6s15;s12;s13s16;s14s17;s2s3s12;s13;s14;s15;s18;s17;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7921025 0.1846882 0.1520075 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= 9045 NPrTT= 48027 LenC2= 7794 LenP2D= 26000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.84D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 205 205 205 205 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -966.859285062155 -966.891832923647 -0.032547861492 -961.014639966433 5.877192957214 -966.893599808722 -5.878959842289 -966.199878310943 0.693721497779 -967.290570559629 -1.090692248686 -967.278568819223 0.012001740406 -967.266894170578 0.011674648645 -967.313042905168 -0.046148734590 -967.314444403877 -0.001401498709 -967.314552903723 -0.000108499846 -967.314574910697 -0.000022006975 -967.314578575942 -0.000003665245 -967.314561194502 0.000017381440 -967.314535072167 0.000026122335 -967.314563609184 -0.000028537017 -967.314564759087 -0.000001149902 -967.314565207906 -0.000000448820 -967.314565273702 -0.000000065796 -967.314565299909 -0.000000026207 -967.314565301077 -0.000000001168 -967.314565301226 -0.000000000148 -967.314565301243 -0.000000000017 -967.314565301 23 9.630064192283e+02 -5.048735836190e+03 1.724253009636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 939524096 MDV= 674738674 LenX= 674738674 LenY= 674692437 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= 23005 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603854. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.19D-14 1.19D-09 XBig12= 1.15D+03 1.88D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.19D-14 1.19D-09 XBig12= 5.02D+02 3.44D+00. 81 vectors produced by pass 2 Test12= 1.19D-14 1.19D-09 XBig12= 2.04D+00 1.17D-01. 81 vectors produced by pass 3 Test12= 1.19D-14 1.19D-09 XBig12= 2.92D-03 4.18D-03. 78 vectors produced by pass 4 Test12= 1.19D-14 1.19D-09 XBig12= 6.02D-07 6.28D-05. 28 vectors produced by pass 5 Test12= 1.19D-14 1.19D-09 XBig12= 7.85D-11 7.81D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.19D-09 XBig12= 2.00D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 433 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.849 11.657 201.662 -6.396 2.757 70.385 650.038 14.229 539.118 -29.583 16.913 119.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1898.700S 2018-03-19T11:04:41.000+01:00 -18.82464 -18.80984 -18.80949 -18.78899 -18.78377 -14.22083 -10.05817 -10.02199 -9.99371 -9.96795 -9.96791 -9.96309 -9.96140 -9.95901 -9.95801 -9.95723 -9.95405 -9.95402 -9.95285 -9.95069 -1.11906 -1.03351 -0.98183 -0.96389 -0.95334 -0.85687 -0.82662 -0.78419 -0.74565 -0.73418 -0.72016 -0.66020 -0.65390 -0.62033 -0.59354 -0.57148 -0.55667 -0.53620 -0.50381 -0.49740 -0.47954 -0.47862 -0.46219 -0.45176 -0.44960 -0.43947 -0.43295 -0.42937 -0.42492 -0.41637 -0.40678 -0.39250 -0.38504 -0.36614 -0.36253 -0.36150 -0.35842 -0.34956 -0.34156 -0.30446 -0.28982 -0.28085 -0.27519 -0.27301 -0.26652 -0.25089 -0.24777 -0.24501 -0.23276 -0.15730 -0.14374 -0.10597 -0.08470 -0.05201 -0.03077 -0.01926 0.03027 0.04281 0.06685 0.07453 0.07841 0.09050 0.10112 0.10239 0.11701 0.12648 0.13272 0.13695 0.14796 0.15690 0.16313 0.17557 0.17789 0.19208 0.20179 0.20801 0.22105 0.23010 0.23183 0.24152 0.24688 0.25606 0.26289 0.26658 0.27487 0.27593 0.28436 0.29297 0.29469 0.30972 0.31580 0.32748 0.32831 0.33293 0.33596 0.34527 0.34736 0.34900 0.35892 0.36798 0.37415 0.37487 0.38267 0.39153 0.39842 0.40777 0.41628 0.42220 0.43079 0.44959 0.45622 0.47110 0.48034 0.49453 0.50217 0.51382 0.52101 0.53229 0.54222 0.55132 0.55550 0.56844 0.56993 0.57654 0.59314 0.60520 0.61117 0.63583 0.64677 0.66779 0.66911 0.67758 0.70158 0.71023 0.72970 0.74711 0.75030 0.76437 0.78931 0.80090 0.80820 0.82300 0.84080 0.84497 0.85823 0.88797 0.90804 0.91764 0.92885 0.94394 0.96164 0.96866 0.97993 1.02429 1.04148 1.04927 1.07225 1.11178 1.11342 1.14539 1.15330 1.17572 1.20000 1.21945 1.23701 1.32673 1.36702 1.38786 1.42985 1.53810 1.54946 1.66098 1.72866 1.75068 22.19408 22.40717 22.47053 22.48864 22.53997 22.56842 22.57588 22.59741 22.64020 22.68055 22.68921 22.70549 22.75204 22.77723 31.33672 41.43101 41.43965 41.51307 41.53918 41.55178 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 O O O O O N C C C C C C C C C C C C C C H H H H H H H -0.127277 -0.392332 -0.225183 -0.204750 -0.195224 0.020785 0.296652 0.280914 0.036799 0.258680 -0.235658 0.233839 -0.356333 -0.404812 -0.558930 0.409973 -0.384746 -0.377188 -0.206999 0.084603 0.256991 0.255846 0.331766 0.293333 0.272922 0.244982 0.391348 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 20 O O O O O N C C C C C C C C C C C C C C -0.127277 -0.000984 -0.225183 -0.204750 -0.195224 0.020785 0.296652 0.280914 0.036799 0.258680 -0.235658 0.233839 -0.099343 -0.148965 -0.227164 0.409973 -0.111824 -0.083856 0.037982 0.084603 0.00000 1.38088558e+00 2.21470874e+00 5.35729509e-01 3.17849053e+02 1.16569222e+01 2.01661774e+02 -6.39602090e+00 2.75709619e+00 7.03846925e+01 -6.3342 -4.6636 -0.0003 0.0005 0.0006 2.6565 39.8783 51.3175 57.5456 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8756 51.3076 57.5409 74.7795 106.4454 150.1233 161.9496 167.7191 177.2335 234.0051 279.5734 288.9431 318.6303 331.2291 384.5311 428.6026 445.9886 472.5566 492.9102 518.6452 537.7280 564.8394 580.6548 609.3937 616.5951 657.0988 660.2502 675.4360 704.2102 726.8777 739.7884 765.3201 813.2554 827.1387 837.8916 841.8398 870.7978 935.8742 938.9033 967.6689 996.4629 999.0481 1017.1436 1050.0868 1065.4136 1078.9314 1123.6092 1143.1102 1170.1617 1171.9797 1206.6427 1218.3375 1251.2082 1286.9767 1329.3545 1359.1348 1379.4161 1389.8681 1430.4569 1441.8452 1465.9749 1480.6799 1586.2835 1601.8512 1603.3850 1613.1627 1636.2592 1644.9747 3141.1205 3152.1177 3156.2691 3173.5040 3180.4453 3183.8815 3522.8372 13.7217 12.4330 10.3696 7.0986 7.8767 6.1621 5.4809 6.5242 6.1536 8.1913 9.7916 7.6491 6.3416 8.1202 5.4151 3.8344 4.3284 5.6670 6.6078 4.6367 3.0834 3.8181 3.4174 2.5607 5.3105 7.3954 5.2559 6.3532 5.0239 4.7705 8.7596 2.2058 8.0918 2.1052 5.7502 4.3888 1.6624 2.1249 2.5806 1.5417 1.3912 1.3852 5.2865 2.5051 2.4150 2.1636 2.2830 2.2584 2.3170 1.4789 4.2953 2.1050 1.5669 2.0955 3.1816 7.2528 5.4742 4.4648 2.8166 4.2060 4.1241 4.1441 8.6189 8.3909 7.1651 7.9862 10.0011 10.8263 1.0881 1.0909 1.0922 1.0989 1.0933 1.0950 1.0642 0.0129 0.0193 0.0202 0.0234 0.0526 0.0818 0.0847 0.1081 0.1139 0.2643 0.4509 0.3763 0.3793 0.5249 0.4718 0.4150 0.5072 0.7456 0.9459 0.7348 0.5253 0.7177 0.6789 0.5603 1.1896 1.8814 1.3499 1.7077 1.4679 1.4850 2.8246 0.7612 3.1532 0.8486 2.3785 1.8326 0.7427 1.0965 1.3403 0.8505 0.8139 0.8146 3.2224 1.6275 1.6151 1.4839 1.6982 1.7387 1.8692 1.1969 3.6847 1.8409 1.4453 2.0449 3.3127 7.8937 6.1370 5.0816 3.3957 5.1517 5.2219 5.3531 12.7780 12.6853 10.8529 12.2447 15.7762 17.2603 6.3256 6.3859 6.4104 6.5206 6.5161 6.5401 7.7817 0.7594 0.3584 0.7591 2.1711 1.1546 0.7574 0.8910 1.4510 6.0752 0.5704 2.0366 1.8526 0.0343 3.6703 2.5704 1.9017 3.0577 9.6812 2.0209 13.1949 14.6786 39.0374 21.7899 64.7028 33.8882 4.8179 8.3094 11.0696 22.5014 45.3134 13.3456 23.6812 1.6049 25.0450 9.8302 34.6557 11.8010 17.5967 20.7522 17.3265 1.3298 0.9536 110.8313 86.4726 53.3502 20.6746 23.1244 43.4821 40.8951 25.4899 309.4276 191.3875 0.6189 7.1039 67.6917 64.2753 10.2800 47.5085 9.1373 5.8843 23.6674 12.4319 52.9799 16.5566 60.8494 212.3298 158.4519 124.7354 3.0673 2.6982 7.0409 12.1673 6.0681 3.1863 46.6854 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.03 0.01 -0.35 -0.25 -0.11 -0.12 0.29 0.15 0.52 0.00 0.00 0.31 -0.01 0.00 0.12 0.00 0.00 0.15 0.00 -0.02 -0.13 0.00 -0.01 -0.14 0.00 -0.02 -0.12 -0.01 0.00 -0.17 -0.01 -0.01 -0.22 0.00 -0.01 0.00 0.01 0.00 -0.07 0.00 -0.01 -0.09 -0.01 0.00 -0.10 0.00 0.00 0.01 0.00 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