Gaussian 09 GINC-KIMIK2029 CBGUSER 000244641 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.15669999999983 0 1 AuxInfo=1/0/N:16,14,13,12,17,11,9,10,18,15,19,7,8,3,6,5,4,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,18.1,19.1/rA:31O1O1NNN2N2NNC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;;;;;s3;s4s9;;s10s11;s9;s11s13;s3s5;s11;s15;s6s7s17;s5s6s8;s12;s13;s3;s14;s16;s16;s16;s17;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30267.inp" -scrdir="/scratch/" chk=000244641.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 000244641 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 15 16 16 16 17 17 4 4 9 15 22 10 15 19 18 19 18 28 29 19 30 31 10 13 12 12 14 16 20 14 21 23 17 24 25 26 18 27 1.2204 1.2295 1.4001 1.4176 1.0497 1.4611 1.3735 1.388 1.3775 1.3853 1.3872 1.0111 1.0052 1.3786 1.0086 1.0077 1.421 1.4242 1.4183 1.3846 1.4186 1.4924 1.0979 1.3795 1.0934 1.0927 1.4032 1.099 1.1 1.0997 1.419 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 1 1 2 15 18 18 18 28 19 19 30 3 3 10 4 4 9 12 12 14 10 10 11 9 9 14 11 11 13 3 3 5 11 11 11 24 24 25 15 15 18 6 6 7 5 5 6 3 3 3 4 4 4 5 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 16 16 16 17 17 17 18 18 18 19 19 19 15 22 22 2 10 10 19 19 28 29 29 30 31 31 10 13 13 9 12 12 14 16 16 11 20 20 14 21 21 13 23 23 5 17 17 24 25 26 25 26 26 18 27 27 7 17 17 6 8 8 126.4012 117.8002 115.6734 123.2808 118.2326 118.485 116.2503 115.9174 118.8651 119.6663 116.3452 119.7246 119.8225 118.5164 120.5489 121.5903 117.8414 123.5576 116.4276 120.0147 118.7355 121.5001 119.7616 121.2102 118.0102 120.7796 121.0987 119.2491 119.6256 121.0578 119.1159 119.8237 112.8023 124.3646 122.7328 112.7014 111.3782 111.4547 106.7955 106.7763 107.4214 117.0916 121.9343 120.9366 116.0292 122.5423 121.4014 125.4333 117.0787 117.4731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 22 22 9 9 22 22 1 1 2 2 19 19 15 15 19 19 18 18 28 28 29 29 30 30 31 31 3 3 13 13 3 3 10 10 4 4 9 9 14 14 16 16 12 12 16 16 12 12 12 14 14 14 9 9 21 21 3 3 5 5 15 15 27 27 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 9 9 9 9 15 15 15 15 10 10 10 10 15 15 19 19 18 18 19 19 18 18 18 18 19 19 19 19 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 10 13 10 13 5 17 5 17 9 12 9 12 3 17 6 8 7 17 5 8 6 17 6 17 5 6 5 6 4 12 4 12 14 21 14 21 11 20 11 20 10 20 10 20 13 23 13 23 24 25 26 24 25 26 11 23 11 23 18 27 18 27 6 7 6 7 163.2437 -18.3918 -21.0191 157.3453 155.8234 -27.7412 -19.9929 156.4425 -171.6643 8.2164 8.7786 -171.3407 177.4765 0.9744 -1.1183 177.4383 176.3074 -1.8238 1.5332 -177.0183 9.6227 -172.223 163.4109 -18.4348 9.0071 -172.3183 172.9425 -8.383 0.5188 -179.3579 -177.9057 2.2176 179.6142 -2.2697 -1.9787 176.1375 179.256 -0.7093 -0.8588 179.1759 -0.8081 179.1563 179.796 -0.2396 1.0735 -178.3442 -179.5199 1.0624 -1.8285 118.1799 -121.8665 178.7818 -61.2098 58.7438 0.3467 179.7604 -177.7624 1.6512 -177.3839 0.4055 -1.2908 176.4987 1.7448 -176.2878 -176.0681 5.8993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8334 LenP2D= 27108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.28D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00535 0.00908 0.01110 0.01434 0.01550 0.01582 0.01610 0.01756 0.01807 0.01831 0.01871 0.01884 0.01909 0.01924 0.01961 0.01972 0.01979 0.02025 0.02032 0.02066 0.02112 0.02144 0.02176 0.02783 0.04181 0.07193 0.07250 0.09103 0.15462 0.15951 0.15966 0.15986 0.16000 0.16000 0.16001 0.16001 0.16018 0.16035 0.16066 0.16194 0.22378 0.23260 0.23547 0.23708 0.23725 0.24307 0.24961 0.24989 0.24995 0.25003 0.25019 0.25259 0.25410 0.30922 0.33339 0.33698 0.33756 0.33903 0.33964 0.34102 0.34521 0.35704 0.37325 0.38763 0.39933 0.40615 0.41062 0.42143 0.42825 0.43433 0.44261 0.45855 0.46242 0.46354 0.46506 0.46730 0.47031 0.47312 0.47812 0.48503 0.49137 0.50169 0.50305 0.55510 0.65303 0.86030 0.93059 RFO step: Lambda=-3.21568193D-07. 1 2 3 0.00124960 0.00000186 0.00000000 0.00000382 0.00000350 0.00000350 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 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 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 2.44323 2.47997 2.62426 2.66146 1.95697 2.76171 2.58923 2.58941 2.58578 2.59297 2.60799 1.92309 1.91900 2.59851 1.92019 1.91964 2.72679 2.70617 2.68552 2.64884 2.69815 2.86611 2.06644 2.64306 2.06340 2.07315 2.67261 2.08394 2.09093 2.09061 2.69998 2.06067 2.27548 2.00102 2.00661 2.12579 2.07934 2.07803 2.02518 2.01973 2.05983 2.12529 2.09771 2.07704 2.08114 2.12499 2.12115 2.13852 2.02294 2.13489 2.02793 2.12037 2.04579 2.12649 2.11073 2.12198 2.04604 2.11516 2.12399 2.07179 2.08591 2.13053 2.07927 2.07323 1.95962 2.18161 2.14029 1.94577 1.94293 1.94239 1.88032 1.88010 1.86887 2.02917 2.14046 2.11018 2.02187 2.14023 2.12108 2.21132 2.03422 2.03764 2.88513 -0.29431 -0.24218 2.86156 2.79903 -0.40332 -0.35687 2.72395 -2.98588 0.15524 0.16359 -2.97848 3.09902 0.01653 0.00890 -3.13794 -3.11296 0.02378 -0.02859 3.11826 0.02233 -3.11447 3.13522 -0.00158 0.00261 3.13949 3.13971 -0.00660 0.00199 -3.13911 -3.10413 0.03796 -3.13306 -0.05028 -0.02733 3.05545 3.12523 -0.01194 -0.01683 3.12918 -0.01618 3.12081 -3.13814 -0.00115 0.02712 -3.09521 -3.13392 0.02694 -0.01840 2.08181 -2.11796 -3.13964 -1.03942 1.04399 -0.00480 3.11759 -3.08712 0.03527 -3.09454 -0.04044 -0.01972 3.03438 -0.00169 3.13478 -3.05742 0.07905 -0.00015 -0.00009 -0.00002 -0.00001 0.00002 0.00021 -0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00004 -0.00006 -0.00002 -0.00003 -0.00004 -0.00011 0.00001 -0.00002 0.00001 -0.00005 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00006 0.00002 0.00003 -0.00006 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00005 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00003 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00014 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00006 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00005 -0.00002 -0.00003 0.00011 0.00004 -0.00016 -0.00001 -0.00001 0.00006 0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00006 0.00003 0.00004 -0.00006 0.00009 -0.00004 -0.00001 0.00004 -0.00003 0.00003 -0.00003 0.00000 -0.00001 -0.00005 0.00007 -0.00002 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00037 0.00038 0.00059 0.00061 -0.00002 -0.00010 -0.00025 -0.00033 -0.00036 -0.00020 -0.00039 -0.00023 -0.00007 0.00001 0.00023 0.00008 0.00022 0.00009 -0.00027 -0.00013 -0.00051 -0.00038 0.00195 0.00208 -0.00015 -0.00028 0.00022 0.00009 0.00038 0.00021 0.00037 0.00020 -0.00019 -0.00010 -0.00018 -0.00008 -0.00023 -0.00015 -0.00007 0.00001 -0.00009 -0.00016 -0.00010 -0.00017 0.00011 0.00008 0.00012 0.00009 0.00045 0.00046 0.00046 0.00044 0.00045 0.00045 0.00003 0.00006 -0.00006 -0.00003 -0.00007 -0.00021 -0.00016 -0.00030 0.00011 -0.00002 0.00025 0.00012 -0.00023 -0.00015 0.00007 -0.00003 -0.00001 0.00104 -0.00005 0.00001 -0.00008 -0.00002 0.00004 -0.00002 -0.00006 0.00002 -0.00003 -0.00004 -0.00030 0.00005 -0.00014 0.00006 -0.00008 -0.00002 -0.00002 -0.00005 0.00002 -0.00002 0.00003 -0.00004 -0.00006 -0.00003 -0.00006 -0.00004 -0.00013 0.00010 0.00006 -0.00005 0.00009 -0.00004 -0.00004 0.00000 0.00003 0.00005 -0.00006 0.00004 0.00002 -0.00008 0.00011 -0.00005 -0.00006 -0.00011 -0.00003 0.00015 -0.00002 0.00005 -0.00003 -0.00007 0.00010 -0.00003 0.00001 -0.00007 0.00006 -0.00002 -0.00003 0.00005 0.00009 -0.00012 -0.00002 0.00001 0.00004 -0.00009 0.00005 -0.00002 0.00002 0.00003 -0.00013 0.00008 -0.00004 0.00000 0.00003 0.00004 -0.00004 0.00000 0.00132 0.00127 -0.00086 -0.00092 -0.00097 -0.00185 0.00122 0.00034 -0.00060 -0.00038 -0.00104 -0.00082 -0.00073 0.00013 -0.00006 0.00118 0.00112 -0.00113 0.00056 -0.00069 -0.00113 0.00110 0.00015 0.00237 0.00088 0.00200 -0.00218 -0.00106 0.00022 0.00000 0.00028 0.00005 -0.00003 0.00012 -0.00008 0.00006 -0.00016 -0.00011 0.00006 0.00010 -0.00013 -0.00018 -0.00039 -0.00043 0.00010 0.00010 0.00035 0.00036 0.00265 0.00275 0.00274 0.00239 0.00248 0.00248 0.00000 0.00000 -0.00014 -0.00014 0.00029 0.00005 -0.00066 -0.00091 0.00120 -0.00118 0.00145 -0.00093 -0.00037 -0.00018 0.00010 -0.00004 -0.00005 0.00106 -0.00004 0.00001 -0.00008 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00002 -0.00032 0.00006 -0.00012 0.00004 -0.00002 -0.00001 -0.00001 -0.00005 0.00002 -0.00002 0.00003 -0.00003 -0.00005 -0.00001 -0.00003 -0.00002 -0.00008 0.00007 0.00003 0.00006 0.00014 -0.00019 -0.00005 -0.00001 0.00007 0.00006 -0.00004 0.00006 0.00005 -0.00012 0.00005 -0.00003 -0.00003 -0.00017 0.00006 0.00011 -0.00002 0.00009 -0.00006 -0.00004 0.00007 -0.00004 0.00000 -0.00012 0.00013 -0.00004 -0.00006 0.00009 0.00009 -0.00013 -0.00001 0.00001 0.00005 -0.00008 0.00005 -0.00004 0.00001 0.00002 -0.00013 0.00009 -0.00003 0.00000 0.00002 0.00006 -0.00004 -0.00001 0.00169 0.00165 -0.00027 -0.00031 -0.00100 -0.00195 0.00097 0.00001 -0.00096 -0.00058 -0.00143 -0.00105 -0.00080 0.00014 0.00016 0.00126 0.00134 -0.00104 0.00029 -0.00082 -0.00163 0.00072 0.00210 0.00445 0.00073 0.00172 -0.00195 -0.00096 0.00061 0.00021 0.00065 0.00025 -0.00022 0.00002 -0.00026 -0.00002 -0.00039 -0.00027 -0.00001 0.00011 -0.00022 -0.00034 -0.00049 -0.00061 0.00021 0.00018 0.00047 0.00045 0.00310 0.00321 0.00320 0.00283 0.00293 0.00293 0.00004 0.00006 -0.00020 -0.00017 0.00022 -0.00016 -0.00082 -0.00121 0.00131 -0.00121 0.00170 -0.00081 2.44286 2.47979 2.62436 2.66142 1.95693 2.76276 2.58919 2.58941 2.58570 2.59294 2.60801 1.92309 1.91896 2.59854 1.92018 1.91962 2.72646 2.70623 2.68541 2.64889 2.69813 2.86609 2.06644 2.64301 2.06342 2.07314 2.67264 2.08391 2.09089 2.09060 2.69995 2.06064 2.27540 2.00109 2.00664 2.12585 2.07948 2.07784 2.02513 2.01973 2.05989 2.12535 2.09767 2.07710 2.08119 2.12488 2.12120 2.13849 2.02292 2.13472 2.02799 2.12048 2.04577 2.12658 2.11067 2.12194 2.04612 2.11512 2.12400 2.07168 2.08604 2.13049 2.07921 2.07333 1.95971 2.18147 2.14028 1.94579 1.94297 1.94230 1.88036 1.88006 1.86889 2.02919 2.14033 2.11027 2.02184 2.14023 2.12110 2.21137 2.03417 2.03763 2.88683 -0.29266 -0.24245 2.86125 2.79804 -0.40528 -0.35591 2.72397 -2.98684 0.15466 0.16216 -2.97953 3.09822 0.01667 0.00906 -3.13668 -3.11162 0.02274 -0.02830 3.11745 0.02069 -3.11375 3.13732 0.00288 0.00335 3.14121 3.13776 -0.00756 0.00259 -3.13890 -3.10348 0.03821 -3.13328 -0.05026 -0.02759 3.05543 3.12484 -0.01221 -0.01684 3.12929 -0.01641 3.12047 -3.13863 -0.00175 0.02733 -3.09503 -3.13345 0.02738 -0.01530 2.08502 -2.11476 -3.13681 -1.03649 1.04691 -0.00476 3.11765 -3.08732 0.03510 -3.09431 -0.04060 -0.02054 3.03317 -0.00038 3.13358 -3.05572 0.07824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000031 0.005688 0.001250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.206591e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 15 16 16 16 17 17 4 4 9 15 22 10 15 19 18 19 18 28 29 19 30 31 10 13 12 12 14 16 20 14 21 23 17 24 25 26 18 27 1.2929 1.3123 1.3887 1.4084 1.0356 1.4614 1.3702 1.3703 1.3683 1.3721 1.3801 1.0177 1.0155 1.3751 1.0161 1.0158 1.443 1.432 1.4211 1.4017 1.4278 1.5167 1.0935 1.3986 1.0919 1.0971 1.4143 1.1028 1.1065 1.1063 1.4288 1.0905 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 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 9 9 15 1 1 2 15 18 18 18 28 19 19 30 3 3 10 4 4 9 12 12 14 10 10 11 9 9 14 11 11 13 3 3 5 11 11 11 24 24 25 15 15 18 6 6 7 5 5 6 3 3 3 4 4 4 5 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 16 16 16 17 17 17 18 18 18 19 19 19 15 22 22 2 10 10 19 19 28 29 29 30 31 31 10 13 13 9 12 12 14 16 16 11 20 20 14 21 21 13 23 23 5 17 17 24 25 26 25 26 26 18 27 27 7 17 17 6 8 8 130.3755 114.6498 114.9703 121.7986 119.1375 119.0623 116.0342 115.7223 118.0194 121.7701 120.19 119.0056 119.2408 121.7531 121.5329 122.5281 115.9062 122.32 116.1916 121.4885 117.2153 121.8391 120.9359 121.5803 117.2297 121.1895 121.6958 118.7051 119.5141 122.0703 119.1332 118.7876 112.2782 124.997 122.6296 111.4846 111.3215 111.2905 107.7343 107.7217 107.0786 116.2631 122.6393 120.9046 115.8445 122.6261 121.5288 126.6991 116.5521 116.7482 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 15 15 22 22 9 9 22 22 1 1 2 2 19 19 15 15 19 19 18 18 28 28 29 29 30 30 31 31 3 3 13 13 3 3 10 10 4 4 9 9 14 14 16 16 12 12 16 16 12 12 12 14 14 14 9 9 21 21 3 3 5 5 15 15 27 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 9 9 9 9 15 15 15 15 10 10 10 10 15 15 19 19 18 18 19 19 18 18 18 18 19 19 19 19 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 10 13 10 13 5 17 5 17 9 12 9 12 3 17 6 8 7 17 5 8 6 17 6 17 5 6 5 6 4 12 4 12 14 21 14 21 11 20 11 20 10 20 10 20 13 23 13 23 24 25 26 24 25 26 11 23 11 23 18 27 18 27 6 7 6 165.3059 -16.8628 -13.8761 163.9553 160.3728 -23.1088 -20.4474 156.0711 -171.0782 8.8946 9.3729 -170.6543 177.5607 0.9471 0.5101 -179.7908 -178.3596 1.3624 -1.638 178.6634 1.2792 -178.446 179.6349 -0.0903 0.1497 179.8796 179.8922 -0.3779 0.1138 -179.8576 -177.8536 2.1751 -179.5112 -2.8807 -1.5661 175.0644 179.0625 -0.6841 -0.9645 179.2889 -0.9273 178.8093 -179.8023 -0.0657 1.5538 -177.3424 -179.5604 1.5434 -1.0542 119.2791 -121.3504 -179.8879 -59.5546 59.816 -0.2752 178.6248 -176.8791 2.0209 -177.3038 -2.3168 -1.1297 173.8573 -0.0967 179.6098 -175.1771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15669999999983 AuxInfo=1/0/N:16,14,13,12,17,11,9,10,18,15,19,7,8,3,6,5,4,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,18.1,19.1/rA:31O1O1NNN2N2NNC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;;;;;s3;s4s9;;s10s11;s9;s11s13;s3s5;s11;s15;s6s7s17;s5s6s8;s12;s13;s3;s14;s16;s16;s16;s17;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.155915 0.000000 4.149548 2.618945 0.000000 1.220398 1.229546 2.940305 0.000000 6.232492 4.297902 2.324960 5.029540 0.000000 8.262109 6.507584 4.212742 7.077709 2.464769 0.000000 8.710882 7.391917 4.935084 7.617243 4.179865 2.344917 0.000000 8.459138 6.404618 4.684294 7.281986 2.359875 2.362540 4.705117 0.000000 3.612794 2.840195 1.400070 2.539576 3.634448 5.231726 5.445078 5.977843 0.000000 2.304648 2.315253 2.449829 1.461149 4.764731 6.547209 6.763573 7.117327 1.420955 0.000000 4.065597 4.744947 4.247017 3.738324 6.419698 7.689887 7.254525 8.715370 2.846975 2.442068 0.000000 2.682031 3.559609 3.741730 2.447691 6.049881 7.649905 7.546390 8.402564 2.459048 1.418299 1.384561 0.000000 4.739123 4.251213 2.465308 3.808868 4.243630 5.310753 5.045448 6.433259 1.424232 2.436772 2.436063 2.796162 0.000000 4.912646 5.006951 3.724637 4.260183 5.620325 6.603440 6.049515 7.803415 2.441526 2.801709 1.418550 2.412014 1.379493 0.000000 5.523748 3.888568 1.417635 4.325038 1.373507 2.800613 3.694210 3.595198 2.515069 3.775746 5.218188 4.960183 3.011858 4.382611 0.000000 5.004579 6.060662 5.739116 4.955349 7.893469 9.057322 8.415121 10.168756 4.339070 3.818800 1.492360 2.510656 3.792030 2.518161 6.676895 0.000000 6.342488 4.986169 2.494850 5.210806 2.437154 2.452299 2.447237 4.125024 3.089634 4.416205 5.334056 5.365762 3.050566 4.297887 1.403189 6.683279 0.000000 7.696185 6.199864 3.746886 6.550500 2.794320 1.377456 1.387173 3.597133 4.485000 5.823350 6.682558 6.779140 4.354885 5.555476 2.407497 7.984596 1.418993 0.000000 7.571101 5.642852 3.597689 6.373708 1.387986 1.385310 3.594809 1.378570 4.823974 6.043881 7.512600 7.276523 5.195813 6.563575 2.345082 8.953638 2.746973 2.341906 0.000000 2.313833 3.825743 4.610289 2.606395 6.926167 8.633172 8.575281 9.277296 3.439849 2.163184 2.162874 1.097855 3.893780 3.419257 5.902417 2.745944 6.374285 7.792773 8.197308 0.000000 5.722600 4.951193 2.702770 4.706417 3.883946 4.560584 4.202564 5.859064 2.178460 3.428706 3.423511 3.888784 1.093386 2.142360 2.713597 4.659937 2.472367 3.588303 4.608454 4.986339 0.000000 3.801738 1.896197 1.049707 2.606391 2.455503 4.701218 5.754726 4.683881 2.105457 2.657109 4.823848 4.059523 3.370485 4.526746 2.097852 6.299255 3.368228 4.481653 3.826466 4.752334 3.697977 0.000000 5.976687 6.083594 4.606743 5.352185 6.272674 6.946468 6.118565 8.318102 3.430131 3.894211 2.171301 3.397754 2.143865 1.092653 5.044293 2.712597 4.734545 5.834894 7.067944 4.319587 2.463552 5.476695 0.000000 4.717736 6.125198 6.258823 4.937733 8.508801 9.836005 9.293737 10.831559 4.882242 4.061448 2.168139 2.645411 4.602134 3.450878 7.329453 1.098989 7.449692 8.798339 9.645958 2.415053 5.559356 6.680760 3.787282 0.000000 5.720785 6.669718 6.225197 5.619661 8.271878 9.424077 8.810612 10.479581 4.848441 4.455384 2.152646 3.229919 4.150772 2.845632 7.115172 1.099985 7.142091 8.391915 9.307408 3.491812 4.895410 6.791378 2.776207 1.765324 0.000000 5.717575 6.737662 6.212691 5.649580 8.299361 9.207172 8.292860 10.538060 4.838838 4.469501 2.153358 3.251297 4.136034 2.830105 7.007174 1.099676 6.800041 8.032810 9.260590 3.529030 4.889170 6.874410 2.758611 1.764856 1.773013 0.000000 6.134982 5.122391 2.786740 5.099860 3.417476 3.425234 2.711886 5.205671 2.895494 4.126520 4.667411 4.854267 2.579869 3.626378 2.177772 5.924330 1.081145 2.181693 3.827321 5.868791 2.118781 3.770050 3.999583 6.715885 6.442218 5.920482 0.000000 9.627231 8.220138 5.794282 8.522171 4.735704 2.510806 1.011134 4.777606 6.402144 7.725845 8.264185 8.544859 6.037043 7.048731 4.480111 9.418372 3.348527 2.073853 3.886488 9.569724 5.167474 6.545093 7.086074 10.302686 9.798606 9.279211 3.707428 0.000000 8.594364 7.490872 5.110096 7.573001 4.782941 3.250106 1.005228 5.597014 5.402034 6.640056 6.901057 7.281636 4.887455 5.729275 4.046447 7.963476 2.666128 2.077274 4.404630 8.290194 4.129134 6.002824 5.732195 8.842277 8.409090 7.727553 2.518517 1.713186 0.000000 8.230774 6.111553 4.750223 7.091035 2.541438 3.278846 5.605847 1.008626 6.090342 7.099299 8.876329 8.433748 6.713792 8.080609 3.903383 10.347673 4.705105 4.408613 2.072836 9.236463 6.262602 4.531668 8.682519 10.937831 10.654684 10.805311 5.770711 5.744518 6.454554 0.000000 9.408260 7.362077 5.592833 8.233316 3.277830 2.548195 4.800320 1.007734 6.862432 8.039645 9.562744 9.306193 7.230308 8.589850 4.410714 11.000352 4.714707 3.912736 2.073102 10.201174 6.577093 5.645694 9.037735 11.697447 11.309247 11.313924 5.778441 4.657781 5.749369 1.733020 0.000000 0.6456946 0.2064448 0.1643839 -14.01314 -13.98853 -13.98731 -10.00488 -9.99110 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13258 0.85895 0.98066 0.90722 1.00036 1.30611 1.04788 0.21715 0.39363 0.34324 1.13256 0.85899 0.97461 0.91636 1.04680 1.22563 1.09090 0.24332 0.36177 0.37962 1.15911 0.83109 0.81886 0.76788 0.94368 1.01798 1.15680 0.07667 0.22366 0.45440 1.15947 0.83055 0.89810 0.56171 0.96751 1.02723 0.99380 0.05372 0.19141 0.27890 1.15968 0.83043 0.87631 0.74512 0.90370 1.07336 0.97048 -0.05148 0.31672 0.31435 1.15967 0.83046 0.87708 0.73190 1.09838 0.91779 0.93248 0.28983 0.04504 0.23773 1.15909 0.83128 0.82338 0.74720 0.99827 1.02590 1.12609 0.19631 0.28298 0.43000 1.15906 0.83135 0.82432 0.72128 0.97898 1.02853 1.15190 0.17305 0.25143 0.45794 1.17436 0.81399 0.76522 0.32521 0.85756 0.92465 0.80047 -0.08885 -0.06447 0.15900 1.17425 0.81388 0.75460 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5.9476 -93.8208 -107.3712 -109.3411 -14.8478 5.3066 9.7713 9.6902 -3.8601 -5.8300 -14.8478 5.3066 9.7713 -82.5473 -51.6198 -24.1958 -62.2920 -14.8254 7.8902 -14.0547 -1.8508 -9.6732 -29.8700 -5296.6821 -1836.7040 -320.9436 -381.0874 -32.2563 -139.1593 53.9354 19.7130 -27.5157 -1181.8355 -1052.7206 -303.2591 156.7517 75.7785 14.5093 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 0 248.15669999999983 AuxInfo=1/0/N:16,14,13,12,17,11,9,10,18,15,19,7,8,3,6,5,4,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,18.1,19.1/rA:31O1O1NNN2N2NNC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;;;;;s3;s4s9;;s10s11;s9;s11s13;s3s5;s11;s15;s6s7s17;s5s6s8;s12;s13;s3;s14;s16;s16;s16;s17;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276392 0.000000 4.233482 2.629890 0.000000 1.292899 1.312342 2.951023 0.000000 6.208187 4.136011 2.307381 4.946829 0.000000 8.317482 6.409637 4.196625 7.060414 2.451041 0.000000 8.896787 7.413983 4.943476 7.707777 4.167330 2.328825 0.000000 8.346079 6.142545 4.641299 7.130088 2.335154 2.339224 4.667579 0.000000 3.698175 2.877792 1.388697 2.544169 3.639749 5.268874 5.538958 5.968992 0.000000 2.376421 2.391924 2.471143 1.461432 4.754287 6.595085 6.903048 7.072860 1.442953 0.000000 4.128429 4.843580 4.297795 3.757439 6.511195 7.857614 7.523640 8.816348 2.909174 2.463888 0.000000 2.728466 3.641524 3.770317 2.447184 6.070167 7.746347 7.755886 8.400967 2.498772 1.421118 1.401707 0.000000 4.810599 4.295538 2.473438 3.806095 4.342469 5.442646 5.214618 6.555511 1.432042 2.436892 2.472943 2.812333 0.000000 4.972285 5.071282 3.750052 4.258258 5.733000 6.780784 6.300329 7.950834 2.472177 2.799615 1.427798 2.415361 1.398645 0.000000 5.598029 3.847348 1.408384 4.324938 1.370160 2.794726 3.699170 3.570199 2.538889 3.814953 5.326828 5.025114 3.092077 4.483935 0.000000 5.068952 6.182415 5.814372 4.994672 8.016619 9.274291 8.751562 10.311077 4.425700 3.863258 1.516677 2.551100 3.857966 2.562304 6.816348 0.000000 6.508514 5.028093 2.503704 5.289780 2.442801 2.453945 2.451175 4.109542 3.152091 4.521105 5.504478 5.506113 3.147213 4.439687 1.414284 6.892168 0.000000 7.838680 6.192986 3.751367 6.606911 2.788315 1.368335 1.380088 3.568718 4.555138 5.926423 6.890914 6.933669 4.496166 5.752681 2.414509 8.243797 1.428768 0.000000 7.540259 5.466027 3.563449 6.285043 1.370255 1.372139 3.566793 1.375073 4.826706 6.034308 7.623669 7.306880 5.305772 6.700684 2.324437 9.104850 2.734533 2.320528 0.000000 2.318197 3.890431 4.622958 2.588836 6.905722 8.701305 8.779353 9.218710 3.465346 2.153476 2.179020 1.093515 3.904944 3.425190 5.944189 2.790526 6.506085 7.933047 8.186222 0.000000 5.797128 4.985900 2.712119 4.705946 4.037570 4.730903 4.362501 6.061364 2.178314 3.430876 3.453104 3.902653 1.091905 2.157119 2.812006 4.718878 2.547048 3.736887 4.779276 4.995197 0.000000 3.796920 1.816154 1.035586 2.535737 2.418979 4.661246 5.730000 4.615491 2.049515 2.604390 4.815290 4.015291 3.352522 4.511145 2.070601 6.312445 3.357067 4.459934 3.771894 4.684133 3.705324 0.000000 6.042345 6.146454 4.624620 5.354510 6.404550 7.149252 6.391199 8.510903 3.454041 3.896173 2.183420 3.410854 2.153505 1.097065 5.145374 2.763079 4.865221 6.043456 7.234645 4.340566 2.465121 5.464080 0.000000 4.746081 6.224491 6.311526 4.954302 8.583375 10.015724 9.615390 10.907160 4.947573 4.084255 2.177513 2.665188 4.649509 3.480370 7.439392 1.102772 7.645485 9.035675 9.746643 2.445769 5.602627 6.661326 3.832882 0.000000 5.801123 6.794197 6.298572 5.667579 8.405697 9.629733 9.116650 10.647665 4.933956 4.504934 2.178292 3.278459 4.213339 2.884676 7.247337 1.106474 7.321041 8.625552 9.466343 3.550886 4.945665 6.822754 2.812745 1.784303 0.000000 5.778632 6.862078 6.294581 5.689093 8.447383 9.472665 8.688427 10.716220 4.928677 4.514493 2.177777 3.289653 4.210115 2.885840 7.168620 1.106305 7.041802 8.339620 9.447981 3.570644 4.962356 6.885257 2.831687 1.784024 1.779660 0.000000 6.381860 5.252291 2.820330 5.251779 3.434530 3.433163 2.722453 5.196686 2.990849 4.287542 4.871054 5.051528 2.663600 3.771102 2.202925 6.164888 1.090458 2.197930 3.822202 6.071144 2.114072 3.780883 4.110136 6.961270 6.637566 6.188699 0.000000 9.807245 8.223952 5.796842 8.605093 4.706599 2.477261 1.017658 4.712066 6.488843 7.859527 8.532760 8.751233 6.200255 7.297103 4.478142 9.759679 3.356362 2.063932 3.840620 9.771328 5.321047 6.515068 7.359555 10.629929 10.103358 9.690710 3.730738 0.000000 8.880734 7.622427 5.146839 7.748747 4.803490 3.270258 1.015489 5.594694 5.501332 6.818896 7.144922 7.514714 4.985738 5.907018 4.076392 8.266624 2.685400 2.100390 4.410770 8.542195 4.151382 6.024276 5.887912 9.162339 8.641982 8.093949 2.532041 1.762441 0.000000 8.051834 5.792672 4.685929 6.884597 2.503104 3.262798 5.573756 1.016122 6.040168 7.001743 8.912245 8.368340 6.788095 8.167968 3.864067 10.416787 4.684275 4.383417 2.068420 9.107888 6.419707 4.448236 8.812775 10.935201 10.750191 10.909626 5.757485 5.690807 6.460028 0.000000 9.331295 7.137768 5.558579 8.113245 3.260422 2.511826 4.739158 1.015832 6.859722 8.013723 9.671774 9.321335 7.345392 8.735676 4.388791 11.152801 4.693204 3.869540 2.070605 10.165451 6.759711 5.595846 9.224386 11.789757 11.475646 11.509177 5.762018 4.562964 5.729183 1.775060 0.000000 0.6460810 0.2022473 0.1598967 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8291 LenP2D= 26930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.55D-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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -903.692367534360 -903.782353631551 -0.089986097191 -899.789273112378 3.993080519173 -903.885638724692 -4.096365612313 -904.064195323371 -0.178556598679 -903.989263701128 0.074931622243 -904.098487867825 -0.109224166697 -904.135211230337 -0.036723362512 -904.140804346593 -0.005593116256 -904.144230657605 -0.003426311012 -904.144430892572 -0.000200234967 -904.144436046579 -0.000005154007 -904.144438227505 -0.000002180926 -904.144460653195 -0.000022425690 -904.144459980736 0.000000672459 -904.144461096877 -0.000001116140 -904.144461204431 -0.000000107554 -904.144461377034 -0.000000172603 -904.144461403923 -0.000000026889 -904.144461404459 -0.000000000537 -904.144461404551 -0.000000000092 -904.144461404595 -0.000000000043 -904.144461405 22 9.007022362771e+02 -4.829661445063e+03 1.665261603518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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. -6.44093580e-01 -2.23620713e+00 -2.45041124e-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 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.086586561 0.034617242 -0.028064089 -0.081089672 0.055280891 0.013187050 -0.009503515 0.001247850 0.003838952 -0.005164953 -0.073125074 0.012710247 -0.011170871 -0.001911066 0.000766118 0.003113095 0.004296199 0.005368736 0.000157595 0.008363850 -0.000822524 0.004837423 -0.001939277 -0.006114748 -0.015243664 0.013863232 -0.000578544 0.010912652 -0.014752664 0.002040342 0.001592078 -0.007546889 0.000434238 0.002607937 0.014642390 -0.002400808 -0.012619459 0.000240248 0.000841685 0.007196228 -0.004957110 0.000041633 0.000540289 0.016123747 0.004975519 0.011810920 -0.004586517 -0.000332116 -0.001062907 -0.004012744 -0.001316148 -0.011638834 0.002924570 0.004749734 0.013083882 -0.007777997 -0.005131593 -0.002882942 -0.000922459 0.000561648 0.000909666 0.001780866 0.000526349 0.001302319 -0.016048018 -0.004280661 -0.000311790 -0.002373538 0.001147858 0.001327065 0.002954715 -0.000724538 0.000574482 -0.002988109 0.003506293 -0.000243941 -0.004091697 -0.002068177 0.003882063 -0.003822825 -0.003537094 -0.008140705 0.001758909 0.002998274 0.009821834 -0.006755421 -0.004296060 0.005844276 0.005607246 0.003580837 -0.007027109 -0.006090550 -0.001608412 0.086586561 0.017422807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -904.163732352879 -904.163751393788 -0.000019040909 -904.163749597143 0.000001796645 -904.163751576317 -0.000001979174 -904.163751695060 -0.000000118743 -904.163751747146 -0.000000052087 -904.163751752947 -0.000000005800 -904.163751753186 -0.000000000240 -904.163751753189 -0.000000000003 -904.163751753187 0.000000000002 -904.163751753 10 9.000723501398e+02 -4.806786343562e+03 1.654279785264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790342 -18.788654 -14.200902 -14.040383 -14.022867 -14.011879 -13.988581 -13.987532 -10.003059 -9.993082 -9.991230 -9.987615 -9.972000 -9.933394 -9.931085 -9.927158 -9.926932 -9.908286 -9.905141 -1.095451 -0.940212 -0.925985 -0.891428 -0.862672 -0.822884 -0.801632 -0.786477 -0.745749 -0.713011 -0.697925 -0.646177 -0.644209 -0.600640 -0.594494 -0.562796 -0.545127 -0.521344 -0.518133 -0.488356 -0.481477 -0.471245 -0.458888 -0.452699 -0.441792 -0.431657 -0.423530 -0.418690 -0.407595 -0.401591 -0.400227 -0.392611 -0.387477 -0.363707 -0.354276 -0.343879 -0.327325 -0.324871 -0.316284 -0.267699 -0.257888 -0.255762 -0.252745 -0.249799 -0.230523 -0.216031 -0.205443 -0.199948 -0.189948 -0.128943 -0.061070 -0.045811 -0.029269 -0.019155 0.052409 0.057477 0.071339 0.076035 0.087159 0.090948 0.094585 0.101745 0.112952 0.119344 0.129842 0.132094 0.142631 0.153929 0.160314 0.164927 0.169028 0.174931 0.175940 0.179608 0.193373 0.203845 0.216304 0.231286 0.235468 0.239536 0.242235 0.252875 0.258173 0.263732 0.268983 0.271570 0.288265 0.303054 0.310335 0.316520 0.321610 0.325598 0.338041 0.342889 0.344823 0.354567 0.370236 0.375847 0.378338 0.378844 0.381371 0.393694 0.399585 0.407071 0.411540 0.416847 0.420459 0.425802 0.431667 0.434214 0.469281 0.477278 0.480607 0.489958 0.499151 0.511650 0.527590 0.536707 0.549427 0.558035 0.565174 0.577835 0.585773 0.603210 0.612887 0.615316 0.624903 0.635206 0.654152 0.667076 0.677660 0.693540 0.699879 0.703911 0.723202 0.737743 0.743708 0.762944 0.786368 0.797986 0.840986 0.857163 0.876060 0.884852 0.887725 0.904923 0.913201 0.927545 0.939526 0.942410 0.959634 0.980122 1.010983 1.020799 1.030034 1.051984 1.060600 1.068379 1.090763 1.111629 1.150612 1.176002 1.205831 1.235182 1.259419 1.298510 1.303961 1.330101 1.372108 1.383214 1.422115 1.441849 1.503222 1.558773 1.596890 1.746820 22.267793 22.356633 22.460402 22.514446 22.539576 22.565907 22.619238 22.656033 22.682600 22.699892 22.765902 31.356534 31.453813 31.467267 31.503261 31.554917 31.585770 41.464833 41.560432 29.116949 29.116917 22.047117 22.043432 22.046028 22.045927 22.045883 22.045468 15.958262 15.957845 15.957651 15.956391 15.953864 15.955896 15.954540 15.953759 15.953439 15.953758 15.956028 2.472743 2.745019 1.853948 1.930091 1.925076 1.831173 1.818534 2.023670 1.830236 1.683278 1.739472 1.566738 1.929217 1.651146 1.714578 1.575248 1.752844 1.546075 1.602327 1.551595 1.491765 2.089341 1.637155 1.788613 1.542193 1.534407 1.929725 1.706552 1.363752 1.567033 1.474422 1.413822 0.966048 1.235078 1.270911 1.463754 1.353219 1.389562 1.246175 1.531326 1.891460 1.965801 1.646514 2.325945 2.551660 1.730320 1.861462 1.728783 1.577218 2.401573 1.589987 1.789016 1.846525 1.845177 1.364227 2.454519 1.459950 1.828830 1.519091 1.820811 1.857112 1.446531 1.459689 1.416827 1.599807 1.652195 1.342751 1.733928 1.911856 1.921444 1.041809 1.784866 2.087878 1.538567 1.631132 1.622090 1.849118 1.322714 1.626563 1.870032 1.368828 1.482540 1.632539 1.475737 1.705048 1.585026 1.590123 1.354096 1.709575 1.761757 1.782925 1.557163 1.563067 1.615261 1.923494 2.312960 2.118842 1.921233 2.272502 1.748548 2.052708 2.373580 2.108947 1.943757 2.086224 1.899229 1.978145 1.857632 2.073090 2.242687 2.360107 2.465825 2.161692 2.165550 2.098156 2.321468 2.411673 2.107755 2.152198 2.493126 2.730226 2.626963 2.649988 3.206536 2.168838 2.731339 2.414870 2.343585 2.163890 2.168100 2.058523 2.337550 2.286224 2.298345 2.524491 2.429372 2.268134 2.298156 2.644593 2.792095 2.427701 2.699805 2.639393 2.935714 2.628100 2.969826 2.768041 2.975339 3.045942 2.767714 2.856711 2.801607 2.853642 2.713776 2.753409 2.801613 2.682542 2.728707 2.609611 2.884905 2.991675 2.805885 2.660852 2.601022 2.593191 3.336809 3.073138 3.034071 3.493764 3.827609 3.712800 3.158241 3.892436 4.242967 4.807467 5.347244 57.411920 57.405221 57.399399 57.400198 57.414102 57.406014 57.395778 57.392898 57.398282 57.390426 57.383324 80.066111 80.070413 80.073285 80.070328 80.073272 80.071476 105.851208 105.838793 9.000723501398D+02 PT2798.400S 2018-01-24T06:52:06.000+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 28 29 30 31 O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.187776 -0.230565 -0.450130 0.037589 -0.138659 -0.120371 -0.620499 -0.577839 0.332855 0.156419 0.533777 -0.591567 -0.346800 -0.380903 0.245680 -0.819726 -0.469711 0.226212 -0.036503 0.287345 0.287876 0.374883 0.242759 0.234289 0.233722 0.231294 0.264550 0.324341 0.304784 0.328165 0.324508 0.00000 -14.01188 -13.98858 -13.98753 -10.00306 -9.99308 -9.99123 -9.98761 -9.97200 -9.93339 -9.93108 -9.92716 -9.92693 -9.90829 -9.90514 -1.09545 -0.94021 -0.92599 -0.89143 -0.86267 -0.82288 -0.80163 -0.78648 -0.74575 -0.71301 -0.69793 -0.64618 -0.64421 -0.60064 -0.59449 -0.56280 -0.54513 -0.52134 -0.51813 -0.48836 -0.48148 -0.47124 -0.45889 -0.45270 -0.44179 -0.43166 -0.42353 -0.41869 -0.40760 -0.40159 -0.40023 -0.39261 -0.38748 -0.36371 -0.35428 -0.34388 -0.32732 -0.32487 -0.31628 -0.26770 -0.25789 -0.25576 -0.25275 -0.24980 -0.23052 -0.21603 -0.20544 -0.19995 -0.18995 -0.12894 -0.06107 -0.04581 -0.02927 -0.01915 0.05241 0.05748 0.07134 0.07604 0.08716 0.09095 0.09458 0.10174 0.11295 0.11934 0.12984 0.13209 0.14263 0.15393 0.16031 0.16493 0.16903 0.17493 0.17594 0.17961 0.19337 0.20384 0.21630 0.23129 0.23547 0.23954 0.24223 0.25288 0.25817 0.26373 0.26898 0.27157 0.28827 0.30305 0.31034 0.31652 0.32161 0.32560 0.33804 0.34289 0.34482 0.35457 0.37024 0.37585 0.37834 0.37884 0.38137 0.39369 0.39959 0.40707 0.41154 0.41685 0.42046 0.42580 0.43167 0.43421 0.46928 0.47728 0.48061 0.48996 0.49915 0.51165 0.52759 0.53671 0.54943 0.55804 0.56517 0.57784 0.58577 0.60321 0.61289 0.61532 0.62490 0.63521 0.65415 0.66708 0.67766 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13275 0.85884 0.98985 0.93168 0.97243 1.27314 1.04361 0.24328 0.40333 0.36522 1.13273 0.85889 0.98324 0.94288 0.98995 1.22073 1.08574 0.24583 0.39699 0.40216 1.15909 0.83108 0.82189 0.75427 0.95065 1.03808 1.14304 0.05894 0.22372 0.44638 1.15965 0.83049 0.89038 0.65494 0.93929 0.99770 0.97338 0.05829 0.17654 0.30079 1.15965 0.83044 0.87598 0.73713 0.91390 1.07845 0.96856 -0.05164 0.30549 0.31467 1.15964 0.83048 0.87643 0.72201 1.10731 0.91743 0.93885 0.29656 0.01648 0.25167 1.15905 0.83134 0.81791 0.74467 0.99061 1.00861 1.15592 0.21111 0.25268 0.46767 1.15906 0.83136 0.82231 0.72379 0.97821 1.01932 1.15943 0.17887 0.24777 0.47116 1.17437 0.81402 0.76481 0.33500 0.85382 0.92680 0.79371 -0.08450 -0.07198 0.16809 1.17429 0.81391 0.75553 0.38792 0.94177 0.76982 0.88271 -0.10571 -0.05184 0.22877 1.17439 0.81405 0.75571 0.38400 0.90257 0.90777 0.77362 -0.17951 -0.23147 0.20114 1.17437 0.81395 0.75255 0.59013 0.92882 0.93470 0.75666 0.21012 0.17691 0.22384 1.17431 0.81406 0.75010 0.53546 0.95006 0.89405 0.79275 0.12585 0.05467 0.24916 1.17442 0.81399 0.75447 0.57869 0.91755 0.93835 0.74611 0.02425 0.19168 0.23139 1.17441 0.81420 0.77692 0.25887 0.83465 0.89870 0.81403 -0.08883 0.11314 0.16088 1.17419 0.81433 0.72284 0.73439 0.88193 0.92501 0.92721 0.16902 0.23194 0.22408 1.17416 0.81426 0.73480 0.49940 0.89731 0.90409 0.88269 0.09521 0.19092 0.27456 1.17446 0.81414 0.77999 0.25088 0.92322 0.82947 0.77967 0.11476 -0.03508 0.12188 1.17444 0.81432 0.78449 0.23538 0.87518 0.85632 0.79835 0.16669 0.15345 0.17337 0.50718 0.20295 0.51398 0.21376 0.46281 0.16309 0.51507 0.24843 0.51049 0.25527 0.50733 0.26001 0.50748 0.26099 0.51232 0.24012 0.48749 0.18193 0.49418 0.19162 0.48838 0.17905 0.48936 0.18280 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 O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.214130 -0.259147 -0.427149 0.018545 -0.132629 -0.116849 -0.639562 -0.591276 0.325870 0.202830 0.497731 -0.562059 -0.340479 -0.370891 0.243015 -0.804942 -0.467410 0.246616 -0.031994 0.289869 0.272262 0.374098 0.236496 0.234240 0.232652 0.231526 0.247563 0.330583 0.314201 0.332573 0.327846 0.00000 -7.12082674e-01 -2.68442738e+00 -8.25646196e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8099 -6.8231 -0.2099 7.0622 -92.1611 -106.6626 -111.0746 -13.6095 2.8589 8.1698 11.1383 -3.3631 -7.7752 -13.6095 2.8589 8.1698 -70.8615 -70.8015 -19.8456 -72.3150 -29.3301 11.5739 -9.2665 3.8750 -10.8647 -29.2960 -5448.2899 -1840.6997 -288.8814 -317.5078 -85.7563 -101.7829 29.7368 -39.4656 -55.8868 -1187.4807 -1092.2625 -316.9218 137.6583 49.2313 7.2621 0 -904.1637518 4.316E-9 5.614E-5 8.2810733,-2.5004115,-5.7806617,-10.1182988,2.1255535,6.0740319 C01 [X(C11H12N6O2)] -0.7120827 -2.6844274 -0.0825646 @ -0.000154960 -0.000019634 0.000025861 0.000082146 -0.000035385 -0.000037254 0.000014759 0.000027342 -0.000087604 0.000063045 0.000270898 -0.000001965 0.000025792 0.000001402 -0.000030227 0.000009999 -0.000003622 -0.000068584 -0.000000508 0.000008375 -0.000075735 -0.000006632 -0.000009740 0.000037584 0.000055315 0.000062610 0.000001419 -0.000068374 -0.000297716 0.000021968 -0.000036424 -0.000038916 0.000021167 -0.000003784 0.000036619 -0.000033551 0.000048502 -0.000020973 0.000005637 0.000007277 0.000033381 0.000016668 -0.000014076 -0.000018193 0.000068368 0.000009509 0.000001172 0.000013420 -0.000022710 0.000001743 -0.000059143 0.000022205 -0.000063928 0.000138196 -0.000019748 -0.000013724 0.000034290 -0.000005074 -0.000012927 0.000009856 -0.000009656 -0.000007838 -0.000004971 0.000003046 0.000019549 0.000025638 0.000001450 0.000012958 0.000002723 -0.000013424 -0.000011131 0.000020342 -0.000010248 0.000000467 -0.000025142 0.000004431 0.000030783 0.000001545 -0.000002168 0.000023353 0.000004345 0.000037992 -0.000002753 -0.000000789 -0.000033970 0.000027546 0.000034976 -0.000016339 -0.000020293 -0.000034720 0.000032627 0.000018575 -0.000024319 248.15669999999983 AuxInfo=1/0/N:16,14,13,12,17,11,9,10,18,15,19,7,8,3,6,5,4,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,18.1,19.1/rA:31O1O1NNN2N2NNC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;;;;;s3;s4s9;;s10s11;s9;s11s13;s3s5;s11;s15;s6s7s17;s5s6s8;s12;s13;s3;s14;s16;s16;s16;s17;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000244641 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H12N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15669999999983 0 1 AuxInfo=1/0/N:16,14,13,12,17,11,9,10,18,15,19,7,8,3,6,5,4,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,18.1,19.1/rA:31O1O1NNN2N2NNC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;;;;;s3;s4s9;;s10s11;s9;s11s13;s3s5;s11;s15;s6s7s17;s5s6s8;s12;s13;s3;s14;s16;s16;s16;s17;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30941.inp" -scrdir="/scratch/" chk=000244641-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 000244641 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000317 0.000059 0.136741 0.031131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.102231e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1348.2705031922 214 504 214 68 68 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 31 31 31 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 0 248.15669999999983 AuxInfo=1/0/N:16,14,13,12,17,11,9,10,18,15,19,7,8,3,6,5,4,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,18.1,19.1/rA:31O1O1NNN2N2NNC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;;;;;s3;s4s9;;s10s11;s9;s11s13;s3s5;s11;s15;s6s7s17;s5s6s8;s12;s13;s3;s14;s16;s16;s16;s17;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276391 0.000000 4.233481 2.629890 0.000000 1.292899 1.312341 2.951023 0.000000 6.208186 4.136011 2.307381 4.946829 0.000000 8.317482 6.409637 4.196625 7.060414 2.451041 0.000000 8.896787 7.413983 4.943475 7.707777 4.167330 2.328824 0.000000 8.346078 6.142545 4.641299 7.130088 2.335154 2.339224 4.667578 0.000000 3.698175 2.877792 1.388697 2.544169 3.639749 5.268874 5.538958 5.968992 0.000000 2.376420 2.391923 2.471143 1.461431 4.754287 6.595085 6.903048 7.072860 1.442953 0.000000 4.128428 4.843579 4.297795 3.757439 6.511194 7.857614 7.523640 8.816348 2.909174 2.463888 0.000000 2.728466 3.641524 3.770317 2.447184 6.070167 7.746347 7.755887 8.400968 2.498773 1.421119 1.401706 0.000000 4.810599 4.295538 2.473438 3.806095 4.342469 5.442646 5.214618 6.555511 1.432042 2.436893 2.472943 2.812333 0.000000 4.972285 5.071281 3.750051 4.258258 5.733000 6.780783 6.300330 7.950834 2.472176 2.799615 1.427798 2.415361 1.398645 0.000000 5.598028 3.847348 1.408383 4.324937 1.370160 2.794726 3.699171 3.570199 2.538889 3.814952 5.326827 5.025114 3.092077 4.483935 0.000000 5.068952 6.182415 5.814372 4.994673 8.016620 9.274291 8.751563 10.311078 4.425700 3.863259 1.516678 2.551099 3.857967 2.562305 6.816348 0.000000 6.508513 5.028092 2.503703 5.289780 2.442801 2.453945 2.451176 4.109541 3.152091 4.521105 5.504477 5.506113 3.147213 4.439687 1.414284 6.892168 0.000000 7.838680 6.192987 3.751367 6.606911 2.788316 1.368335 1.380087 3.568718 4.555139 5.926424 6.890914 6.933670 4.496166 5.752681 2.414510 8.243797 1.428768 0.000000 7.540258 5.466026 3.563448 6.285043 1.370255 1.372139 3.566792 1.375074 4.826705 6.034307 7.623668 7.306880 5.305772 6.700684 2.324437 9.104850 2.734533 2.320528 0.000000 2.318197 3.890430 4.622958 2.588836 6.905722 8.701305 8.779353 9.218710 3.465346 2.153475 2.179020 1.093515 3.904944 3.425190 5.944188 2.790526 6.506085 7.933047 8.186221 0.000000 5.797128 4.985900 2.712119 4.705947 4.037570 4.730903 4.362501 6.061364 2.178314 3.430877 3.453104 3.902654 1.091905 2.157119 2.812006 4.718878 2.547048 3.736887 4.779276 4.995198 0.000000 3.796919 1.816154 1.035586 2.535737 2.418978 4.661246 5.730000 4.615491 2.049515 2.604390 4.815290 4.015292 3.352522 4.511144 2.070601 6.312445 3.357066 4.459934 3.771893 4.684132 3.705324 0.000000 6.042345 6.146454 4.624620 5.354510 6.404550 7.149252 6.391200 8.510903 3.454042 3.896174 2.183420 3.410853 2.153506 1.097066 5.145374 2.763079 4.865221 6.043456 7.234645 4.340566 2.465121 5.464080 0.000000 4.746081 6.224490 6.311526 4.954302 8.583374 10.015724 9.615390 10.907160 4.947573 4.084255 2.177513 2.665187 4.649509 3.480369 7.439391 1.102771 7.645484 9.035675 9.746642 2.445769 5.602627 6.661326 3.832882 0.000000 5.801123 6.794196 6.298572 5.667579 8.405697 9.629733 9.116650 10.647665 4.933956 4.504934 2.178293 3.278459 4.213339 2.884676 7.247337 1.106474 7.321040 8.625552 9.466343 3.550887 4.945665 6.822754 2.812745 1.784304 0.000000 5.778631 6.862078 6.294581 5.689093 8.447383 9.472665 8.688428 10.716220 4.928677 4.514493 2.177777 3.289652 4.210115 2.885841 7.168620 1.106305 7.041802 8.339620 9.447980 3.570644 4.962356 6.885258 2.831687 1.784024 1.779660 0.000000 6.381860 5.252291 2.820330 5.251780 3.434530 3.433162 2.722453 5.196686 2.990849 4.287543 4.871054 5.051528 2.663600 3.771102 2.202926 6.164888 1.090458 2.197930 3.822202 6.071145 2.114072 3.780883 4.110137 6.961270 6.637566 6.188699 0.000000 9.807245 8.223952 5.796842 8.605093 4.706599 2.477261 1.017657 4.712066 6.488843 7.859527 8.532760 8.751233 6.200254 7.297103 4.478143 9.759679 3.356362 2.063931 3.840620 9.771328 5.321047 6.515068 7.359555 10.629928 10.103358 9.690710 3.730738 0.000000 8.880733 7.622427 5.146839 7.748747 4.803491 3.270258 1.015490 5.594694 5.501332 6.818896 7.144921 7.514714 4.985738 5.907017 4.076393 8.266624 2.685401 2.100390 4.410771 8.542195 4.151382 6.024276 5.887912 9.162339 8.641982 8.093948 2.532040 1.762441 0.000000 8.051834 5.792672 4.685928 6.884597 2.503104 3.262798 5.573756 1.016121 6.040168 7.001743 8.912244 8.368341 6.788095 8.167967 3.864067 10.416787 4.684274 4.383417 2.068420 9.107887 6.419706 4.448235 8.812774 10.935200 10.750191 10.909626 5.757484 5.690807 6.460028 0.000000 9.331295 7.137769 5.558579 8.113246 3.260423 2.511827 4.739158 1.015832 6.859723 8.013724 9.671775 9.321335 7.345392 8.735675 4.388792 11.152802 4.693204 3.869541 2.070606 10.165451 6.759711 5.595846 9.224387 11.789757 11.475646 11.509177 5.762018 4.562964 5.729184 1.775060 0.000000 C11H12N6O2 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 0 248.15669999999983 AuxInfo=1/0/N:16,14,13,12,17,11,9,10,18,15,19,7,8,3,6,5,4,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,18.1,19.1/rA:31O1O1NNN2N2NNC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;;;;;s3;s4s9;;s10s11;s9;s11s13;s3s5;s11;s15;s6s7s17;s5s6s8;s12;s13;s3;s14;s16;s16;s16;s17;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6460811 0.2022473 0.1598967 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= 9591 NPrTT= 49890 LenC2= 8291 LenP2D= 26930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.55D-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= 207 207 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -903.697727173190 -903.796317573809 -0.098590400619 -900.533839510088 3.262478063722 -903.880846487406 -3.347006977318 -904.049983581656 -0.169137094250 -903.742099568522 0.307884013134 -904.097352124860 -0.355252556339 -904.069107281686 0.028244843174 -904.156404263322 -0.087296981636 -904.162814917995 -0.006410654673 -904.163597290340 -0.000782372345 -904.163693586198 -0.000096295857 -904.163699513737 -0.000005927539 -904.163717514038 -0.000018000302 -904.163709084676 0.000008429363 -904.163718414615 -0.000009329939 -904.163719052383 -0.000000637769 -904.163719174582 -0.000000122198 -904.163719223606 -0.000000049025 -904.163719230128 -0.000000006521 -904.163719230581 -0.000000000453 -904.163719230661 -0.000000000080 -904.163719230690 -0.000000000029 -904.163719231 23 9.000725032498e+02 -4.806786735067e+03 1.654280009394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604920. 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 1.15D+03 1.68D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 9.17D+02 7.37D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 2.10D+00 1.18D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 1.81D-03 3.07D-03. 75 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 3.17D-07 3.86D-05. 17 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 3.04D-11 1.16D-06. 3 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 5.10D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.319 0.564 213.150 -8.384 -3.959 86.254 629.563 -36.182 504.661 -46.211 -3.822 148.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2056.400S 2018-01-24T07:00:47.000+01:00 -18.79034 -18.78865 -14.20090 -14.04038 -14.02287 -14.01188 -13.98858 -13.98753 -10.00306 -9.99308 -9.99123 -9.98761 -9.97200 -9.93338 -9.93108 -9.92715 -9.92692 -9.90829 -9.90514 -1.09545 -0.94021 -0.92599 -0.89143 -0.86267 -0.82288 -0.80163 -0.78648 -0.74575 -0.71301 -0.69792 -0.64617 -0.64421 -0.60064 -0.59449 -0.56279 -0.54513 -0.52134 -0.51813 -0.48836 -0.48148 -0.47124 -0.45889 -0.45270 -0.44179 -0.43165 -0.42353 -0.41869 -0.40759 -0.40159 -0.40023 -0.39261 -0.38747 -0.36371 -0.35427 -0.34388 -0.32732 -0.32487 -0.31628 -0.26770 -0.25789 -0.25576 -0.25274 -0.24980 -0.23052 -0.21603 -0.20544 -0.19995 -0.18995 -0.12894 -0.06107 -0.04581 -0.02927 -0.01915 0.05241 0.05748 0.07134 0.07603 0.08716 0.09095 0.09458 0.10175 0.11295 0.11934 0.12984 0.13210 0.14264 0.15393 0.16032 0.16494 0.16905 0.17493 0.17594 0.17960 0.19337 0.20385 0.21631 0.23128 0.23548 0.23953 0.24223 0.25289 0.25815 0.26373 0.26898 0.27158 0.28826 0.30306 0.31034 0.31651 0.32162 0.32558 0.33804 0.34289 0.34483 0.35457 0.37024 0.37586 0.37834 0.37883 0.38140 0.39370 0.39961 0.40707 0.41156 0.41687 0.42048 0.42580 0.43167 0.43423 0.46929 0.47729 0.48060 0.48997 0.49915 0.51164 0.52760 0.53671 0.54943 0.55804 0.56517 0.57783 0.58580 0.60321 0.61290 0.61532 0.62490 0.63522 0.65414 0.66707 0.67763 0.69355 0.69987 0.70392 0.72321 0.73774 0.74372 0.76293 0.78636 0.79798 0.84099 0.85718 0.87603 0.88485 0.88773 0.90491 0.91319 0.92754 0.93952 0.94242 0.95964 0.98012 1.01098 1.02082 1.03004 1.05200 1.06060 1.06841 1.09076 1.11165 1.15060 1.17600 1.20583 1.23517 1.25943 1.29849 1.30397 1.33011 1.37212 1.38320 1.42211 1.44185 1.50320 1.55878 1.59689 1.74683 22.26780 22.35663 22.46040 22.51444 22.53958 22.56591 22.61924 22.65604 22.68261 22.69989 22.76591 31.35654 31.45381 31.46727 31.50326 31.55491 31.58577 41.46484 41.56044 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 O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.214143 -0.259145 -0.427154 0.018549 -0.132660 -0.116788 -0.639559 -0.591282 0.325872 0.202842 0.497889 -0.562131 -0.340438 -0.370962 0.242990 -0.804962 -0.467319 0.246522 -0.031964 0.289841 0.272248 0.374105 0.236517 0.234232 0.232646 0.231515 0.247530 0.330585 0.314204 0.332576 0.327843 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N N N C C C C C C C C C C C -0.214143 -0.259145 -0.053050 0.018549 -0.132660 -0.116788 0.005230 0.069137 0.325872 0.202842 0.497889 -0.272289 -0.068190 -0.134445 0.242990 -0.106570 -0.219789 0.246522 -0.031964 0.00000 7.75212197e-01 -2.66394844e+00 -1.49098665e-01 3.13319238e+02 5.64375801e-01 2.13150031e+02 -8.38402660e+00 -3.95855766e+00 8.62543306e+01 -5.5255 -0.0003 0.0008 0.0009 1.8690 4.7253 30.4078 39.3350 60.9898 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4001 39.3337 60.9840 72.2969 83.6475 135.1115 164.7298 180.1813 198.0717 204.2149 209.7318 258.6472 264.4447 321.1201 346.0450 370.7409 394.1217 398.1978 429.7080 453.9295 459.2967 503.3965 509.8754 532.6704 534.2682 538.9229 545.5391 602.9988 645.2691 658.3588 668.0869 679.2727 710.9658 728.9235 743.4588 761.8005 796.9372 816.5885 820.8036 844.2756 899.1347 914.2317 919.2559 947.1925 977.8067 1001.5433 1013.3682 1050.8560 1061.9560 1088.9413 1131.3674 1156.1348 1175.0666 1203.4074 1226.6580 1257.2797 1303.4141 1324.0365 1334.0698 1357.1423 1400.7415 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