Gaussian 09 GINC-KIMIK2030 CBGUSER 000199401 EM64L-G09RevD.01 2-Nov-2017 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 233.1216609999999 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,5,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.1,17.4/rA:27P4O1N2N2N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s3;s4;s1;s1;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15268.inp" -scrdir="/scratch/" chk=000199401.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 000199401 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 31 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 3 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 6 7 4 5 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 26 27 1.499 1.7733 1.8382 1.8382 1.2402 1.1339 1.3947 1.3939 1.3939 1.3947 1.4005 1.0961 1.4 1.0927 1.4 1.0927 1.4006 1.0961 1.3986 1.0887 1.3996 1.0884 1.3996 1.0884 1.3986 1.0887 1.0902 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 1 8 1 1 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 3 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 3 6 7 6 7 7 4 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 14 26 26 15 27 27 112.5413 115.2784 115.2828 102.9235 102.9236 106.4668 117.7173 116.8567 121.5535 121.5888 121.5493 116.8617 121.5879 119.0763 121.6101 119.3122 119.0509 121.7803 119.1649 119.0505 121.7795 119.166 119.0769 121.612 119.3097 119.951 119.9501 120.0984 119.9998 120.0132 119.9867 119.9997 120.0122 119.9877 119.9512 119.9487 120.0997 120.3286 119.8575 119.8136 120.3282 119.8129 119.8586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 3 3 4 4 5 5 2 2 -1 -2 189.1981 estimate D2E/DX2|estimate D2E/DX2 179.9995 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 2 6 7 2 2 3 3 7 7 2 2 3 3 6 6 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 4 4 4 8 10 8 10 8 10 9 11 9 11 9 11 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 14 26 14 26 15 27 15 27 12 26 12 26 13 27 13 27 0.0 -124.7219 124.7274 15.5808 -164.0629 138.4909 -41.1528 -113.6244 66.7319 164.0384 -15.606 41.1256 -138.5188 -66.7591 113.5966 179.513 -0.9232 -0.8434 178.7204 -179.6671 1.0614 0.7061 -178.5655 179.6667 -1.0623 -0.7057 178.5653 -179.5129 0.9204 0.8428 -178.7239 0.4013 -179.835 -179.1727 0.591 0.127 179.9356 -179.1633 0.6453 -0.1272 -179.9347 179.1637 -0.6439 -0.4007 179.8352 179.1762 -0.588 0.1593 179.9515 -179.6041 0.1881 0.2984 -179.9101 -179.5103 0.2812 -0.2982 179.9095 179.5094 -0.2828 -0.1597 -179.9511 179.6041 -0.1873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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= 8001 NPrTT= 40856 LenC2= 7277 LenP2D= 23658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.08D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00242 0.00470 0.01547 0.01570 0.02047 0.02083 0.02092 0.02093 0.02097 0.02097 0.02099 0.02101 0.02106 0.02108 0.02123 0.02126 0.02143 0.02163 0.02233 0.02333 0.06600 0.07256 0.08015 0.10812 0.11800 0.12366 0.14880 0.15392 0.15776 0.15936 0.15998 0.15999 0.16000 0.16011 0.16031 0.16040 0.16669 0.19481 0.21866 0.21997 0.22006 0.22021 0.22765 0.23346 0.23474 0.23779 0.24258 0.25448 0.28085 0.34121 0.34139 0.34547 0.34629 0.34795 0.34860 0.34970 0.34984 0.34999 0.35245 0.41647 0.41673 0.42154 0.42244 0.45384 0.45537 0.45663 0.45741 0.46210 0.46597 0.46603 0.48804 0.51739 0.87058 2.58139 RFO step: Lambda=-9.81748062D-08. 1 2 3 0.00232921 0.00000225 0.00000000 0.00000134 0.00000009 0.00000009 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 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 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 3.03328 3.51486 3.50227 3.52551 2.38662 2.24214 2.67411 2.67202 2.67295 2.67273 2.66886 2.07059 2.66876 2.07054 2.66944 2.06836 2.67016 2.07112 2.67290 2.06939 2.67476 2.06969 2.67339 2.06958 2.67227 2.06961 2.07045 2.07044 2.04521 2.01342 1.94685 1.69486 1.80096 1.93923 2.11876 2.03675 2.13448 2.11195 2.12774 2.04271 2.11273 2.08304 2.09327 2.10672 2.08171 2.10689 2.09459 2.08065 2.09555 2.10645 2.08183 2.08088 2.12048 2.09555 2.09034 2.09727 2.09617 2.09119 2.09582 2.09804 2.08884 2.09627 2.09604 2.09049 2.09666 2.09695 2.09310 2.09308 2.09789 2.09193 2.09336 3.23211 3.08100 -0.83879 -2.99106 1.30763 0.53379 -2.60587 2.70935 -0.43031 -1.70402 1.43951 -3.12563 0.01368 0.94705 -2.19683 -0.85244 2.28687 3.12499 -0.03586 -0.01851 3.10383 -3.12475 0.05165 0.01886 -3.08793 3.13821 -0.00504 -0.00101 3.13892 -3.13882 0.00372 0.00051 -3.14013 0.00407 3.13927 -3.11812 0.01708 0.00071 3.14154 -3.13924 0.00160 -0.00480 -3.13716 3.10176 -0.03059 0.00029 -3.14054 3.14091 0.00008 0.00973 3.14019 -3.12544 0.00502 0.00007 3.14089 -3.14075 0.00006 -0.00937 -3.13983 3.12294 -0.00751 -0.00058 -3.14139 3.14025 -0.00057 -0.00005 -0.00011 -0.00004 -0.00004 -0.00018 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00005 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00007 0.00001 -0.00010 -0.00021 -0.00018 -0.00005 -0.00009 -0.00003 -0.00001 -0.00007 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00006 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00038 0.00035 -0.00015 0.00005 0.00034 -0.00020 0.00002 0.00020 -0.00021 0.00001 -0.00009 0.00008 0.00002 0.00000 0.00016 -0.00016 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00008 -0.00005 -0.00001 0.00002 -0.00001 -0.00005 0.00008 -0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00042 0.00118 0.00090 0.00101 0.00151 0.00136 0.00125 0.00110 0.00160 0.00145 0.00076 0.00073 0.00109 0.00106 0.00095 0.00092 -0.00006 -0.00014 0.00009 0.00000 0.00016 0.00025 0.00001 0.00010 0.00007 0.00035 0.00010 0.00039 0.00007 0.00002 0.00004 -0.00001 -0.00015 -0.00008 -0.00007 0.00000 -0.00013 -0.00012 -0.00041 -0.00040 -0.00005 -0.00006 -0.00014 -0.00015 -0.00016 -0.00018 -0.00011 -0.00013 0.00011 0.00011 0.00004 0.00004 0.00002 0.00008 0.00000 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00013 0.00006 0.00015 0.00008 0.00005 -0.00053 -0.00003 -0.00001 -0.00010 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00018 0.00016 0.00003 0.00000 0.00013 -0.00016 0.00032 0.00003 -0.00004 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00008 -0.00023 -0.00007 -0.00018 -0.00004 0.00030 0.00036 0.00015 0.00021 0.00025 0.00031 0.00105 0.00106 0.00117 0.00118 0.00117 0.00118 0.00002 0.00012 -0.00004 0.00006 -0.00014 -0.00024 -0.00008 -0.00018 0.00004 0.00008 0.00003 0.00007 -0.00010 -0.00006 -0.00009 -0.00005 0.00015 -0.00003 0.00005 -0.00013 0.00002 0.00002 -0.00002 -0.00002 0.00008 0.00002 0.00018 0.00012 0.00009 0.00009 0.00005 0.00005 -0.00015 -0.00009 0.00004 0.00009 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00009 0.00003 -0.00005 -0.00003 -0.00004 -0.00003 -0.00003 -0.00052 -0.00013 -0.00022 -0.00028 -0.00005 -0.00008 -0.00003 -0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00056 0.00052 -0.00012 0.00004 0.00047 -0.00036 0.00034 0.00023 -0.00025 0.00003 -0.00012 0.00009 0.00003 0.00000 0.00016 -0.00016 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00004 0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00005 0.00007 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00005 -0.00005 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00003 -0.00008 0.00019 0.00111 0.00072 0.00097 0.00180 0.00172 0.00140 0.00132 0.00185 0.00176 0.00182 0.00180 0.00226 0.00224 0.00212 0.00210 -0.00004 -0.00002 0.00005 0.00006 0.00003 0.00001 -0.00006 -0.00008 0.00011 0.00043 0.00013 0.00045 -0.00002 -0.00004 -0.00004 -0.00006 0.00000 -0.00011 -0.00002 -0.00013 -0.00011 -0.00010 -0.00043 -0.00042 0.00003 -0.00003 0.00004 -0.00002 -0.00006 -0.00009 -0.00005 -0.00008 -0.00004 0.00002 0.00008 0.00013 0.00001 0.00006 -0.00001 0.00005 0.00002 -0.00003 0.00008 0.00003 0.00008 0.00003 0.00011 0.00006 3.03325 3.51435 3.50214 3.52528 2.38635 2.24209 2.67403 2.67199 2.67293 2.67268 2.66886 2.07058 2.66876 2.07054 2.66946 2.06834 2.67015 2.07110 2.67288 2.06937 2.67474 2.06967 2.67335 2.06956 2.67225 2.06960 2.07044 2.07043 2.04465 2.01394 1.94673 1.69491 1.80143 1.93887 2.11910 2.03698 2.13423 2.11198 2.12762 2.04280 2.11276 2.08303 2.09343 2.10656 2.08172 2.10688 2.09458 2.08064 2.09552 2.10649 2.08179 2.08091 2.12048 2.09554 2.09037 2.09725 2.09612 2.09126 2.09580 2.09802 2.08888 2.09625 2.09604 2.09054 2.09661 2.09696 2.09310 2.09307 2.09793 2.09192 2.09333 3.23203 3.08118 -0.83768 -2.99034 1.30860 0.53560 -2.60415 2.71075 -0.42900 -1.70217 1.44127 -3.12381 0.01548 0.94932 -2.19458 -0.85031 2.28897 3.12495 -0.03588 -0.01847 3.10389 -3.12472 0.05166 0.01880 -3.08800 3.13832 -0.00461 -0.00088 3.13938 -3.13884 0.00369 0.00046 -3.14019 0.00407 3.13916 -3.11814 0.01695 0.00060 3.14144 -3.13967 0.00118 -0.00477 -3.13719 3.10181 -0.03061 0.00023 -3.14063 3.14086 0.00000 0.00970 3.14021 -3.12536 0.00515 0.00008 3.14095 -3.14076 0.00011 -0.00935 -3.13986 3.12303 -0.00748 -0.00050 -3.14137 3.14036 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000021 0.009040 0.002329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.343212e-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 1 1 1 1 3 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 6 7 4 5 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 26 27 1.6051 1.86 1.8533 1.8656 1.2629 1.1865 1.4151 1.414 1.4145 1.4143 1.4123 1.0957 1.4122 1.0957 1.4126 1.0945 1.413 1.096 1.4144 1.0951 1.4154 1.0952 1.4147 1.0952 1.4141 1.0952 1.0956 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 1 8 1 1 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 3 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 3 6 7 6 7 7 4 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 14 26 26 15 27 27 117.1821 115.3603 111.5464 97.1085 103.1874 111.1096 121.3961 116.6974 122.2966 121.0058 121.9108 117.0387 121.0504 119.3492 119.9355 120.706 119.2732 120.7157 120.0109 119.2126 120.066 120.6909 119.2801 119.2256 121.4943 120.0664 119.7677 120.1649 120.1019 119.8164 120.0817 120.2088 119.6816 120.1075 120.094 119.7763 120.1297 120.1463 119.9258 119.9248 120.2004 119.8588 119.9408 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 3 4 5 2 -1 185.186 -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 2 6 7 2 2 3 3 7 7 2 2 3 3 6 6 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 4 4 4 8 10 8 10 8 10 9 11 9 11 9 11 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 14 26 14 26 15 27 15 27 12 26 12 26 13 27 13 -48.0593 -171.3753 74.9217 30.584 -149.3052 155.2341 -24.6551 -97.6331 82.4777 -179.0854 0.7838 54.262 -125.8689 -48.8411 131.028 179.0485 -2.0544 -1.0607 177.8363 -179.0349 2.9593 1.0806 -176.9253 179.8061 -0.2889 -0.0578 179.8472 -179.8412 0.2133 0.0292 -179.9164 0.2331 179.8668 -178.6553 0.9784 0.0407 179.9971 -179.8649 0.0914 -0.2751 -179.7458 177.718 -1.7527 0.0166 -179.9397 179.9609 0.0045 0.5578 179.9197 -179.0745 0.2875 0.0043 179.9597 -179.9519 0.0035 -0.537 -179.8989 178.9315 -0.4305 -0.0333 -179.9887 179.9229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.1216609999999 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,5,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.1,17.4/rA:27P4O1N2N2N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s3;s4;s1;s1;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499027 0.000000 1.773282 2.725739 0.000000 2.593908 2.938770 1.240194 0.000000 3.633979 3.658721 2.366457 1.133892 0.000000 1.838154 2.824735 2.825126 3.778912 4.813298 0.000000 1.838153 2.824803 2.825128 3.778954 4.813363 2.945017 0.000000 2.764132 3.130195 3.995454 4.742567 5.656737 1.394721 3.917816 0.000000 2.828974 4.078446 3.176646 4.256964 5.305580 3.522060 1.393917 4.700400 0.000000 2.829013 4.078456 3.176918 4.257258 5.305887 1.393896 3.521857 2.434112 3.552177 0.000000 2.764188 3.130461 3.995654 4.742929 5.657193 3.917607 1.394701 4.551160 2.434103 4.699899 0.000000 4.079863 4.523323 5.122775 5.901479 6.795535 2.409421 5.084834 1.400536 5.662020 2.805791 5.739733 0.000000 4.123094 5.221842 4.513571 5.518066 6.504947 4.787589 2.407920 5.859099 1.399963 4.755145 2.804541 6.743644 0.000000 4.123124 5.221793 4.513789 5.518281 6.505163 2.407907 4.787473 2.804545 4.755347 1.399975 5.858585 2.427274 5.814027 0.000000 4.079918 4.523593 5.122926 5.901797 6.795963 5.084664 2.409425 5.739870 2.805785 5.661455 1.400551 6.807891 2.427269 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5.330166 0.000000 4.924606 5.118697 6.062353 6.748879 7.576826 3.398454 5.944923 2.160833 6.623247 3.894474 6.437028 1.088691 7.656718 3.413412 7.495574 2.160654 8.044060 2.480730 6.606847 4.986906 6.265132 0.000000 4.989306 6.188809 5.132015 6.146709 7.110140 5.490914 3.397172 6.626897 2.160738 5.207023 3.892906 7.393575 1.088386 6.158094 3.412202 7.185140 2.160116 7.126236 2.476909 4.562620 4.988816 8.344529 0.000000 4.989344 6.188797 5.132327 6.147068 7.110538 3.397151 5.490711 3.892909 5.207099 2.160738 6.626265 3.412214 6.157903 1.088386 7.392815 2.160115 7.184570 4.988825 4.563235 2.476921 7.125491 4.310341 6.318575 0.000000 4.924660 5.119006 6.062573 6.749323 7.577427 5.944660 3.398443 6.437037 3.894468 6.622567 2.160831 7.495392 3.413419 7.655966 1.088690 8.043533 2.160657 6.265511 4.986906 6.605957 2.480676 8.078423 4.310344 8.343572 0.000000 5.703858 6.456007 6.376231 7.253224 8.159174 3.866770 6.481968 3.410801 6.654512 3.411168 7.311247 2.159302 7.622096 2.159724 8.198895 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4.299114 4.947360 4.186053 1.414346 4.723991 2.462685 5.144560 0.000000 4.120219 4.650203 5.169077 6.382699 7.549051 2.440515 5.122646 1.412301 5.484260 2.835819 6.004017 0.000000 4.181249 5.309822 4.686913 5.100439 5.768566 4.867656 2.438995 5.700265 1.412250 5.132858 2.834601 6.618964 0.000000 4.172225 5.322896 4.358219 5.594560 6.741577 2.438119 5.070244 2.832505 4.940326 1.412605 6.338173 2.451905 6.138349 0.000000 4.135143 4.513505 5.165931 5.351702 5.868084 5.361334 2.439615 5.878069 2.835055 6.180528 1.412990 7.054857 2.452915 7.307071 0.000000 4.666391 5.519851 5.282535 6.535488 7.706196 2.814534 5.609366 2.448847 5.667125 2.451085 6.703617 1.414438 6.808378 1.414695 7.690139 0.000000 4.678386 5.442293 5.439850 5.691912 6.230949 5.640895 2.813796 6.294844 2.450095 6.175515 2.449494 7.323919 1.415425 7.221324 1.414105 7.735730 0.000000 2.882729 2.826505 4.459774 5.474725 6.550821 2.179569 3.930823 1.095710 4.796593 3.450750 4.442394 2.185304 5.907187 3.927926 5.625498 3.446246 6.261382 0.000000 3.029038 4.552868 3.132504 3.899912 4.828806 3.239054 2.187338 4.366508 1.095681 3.124912 3.456564 5.176917 2.177809 4.186735 3.930733 5.099509 3.442828 4.898998 0.000000 3.017479 4.460746 2.489295 3.637991 4.737761 2.178999 3.820104 3.450487 3.614467 1.094530 5.211327 3.929734 4.917188 2.184437 6.182528 3.446600 6.061037 4.348505 2.766710 0.000000 2.885083 2.580281 4.241793 4.437290 5.020243 4.385476 2.171460 4.741200 3.446532 5.528210 1.095987 6.090973 3.930347 6.718632 2.194486 6.956826 3.452247 4.243425 4.349938 5.688125 0.000000 4.965929 5.249548 6.156072 7.337746 8.487219 3.433679 5.920671 2.174738 6.358244 3.930855 6.641247 1.095075 7.412667 3.444670 7.656789 2.180930 8.001910 2.515560 6.142814 5.024626 6.630904 0.000000 5.050908 6.298823 5.342251 5.765717 6.402575 5.514005 3.432868 6.383753 2.175347 5.534416 3.929832 7.151401 1.095233 6.407144 3.444984 7.158052 2.181057 6.713890 2.504846 5.230366 5.025571 7.966818 0.000000 5.043131 6.282125 4.919043 6.091111 7.181070 3.431172 5.841583 3.927624 5.512562 2.174167 7.172457 3.444319 6.640637 1.095176 8.067296 2.180629 7.836779 5.022950 4.615506 2.513757 7.632245 4.349779 6.752660 0.000000 4.982253 5.078645 6.074374 6.155370 6.559992 6.272967 3.433080 6.662875 3.930247 7.186035 2.175548 7.855120 3.445482 8.301084 1.095193 8.596446 2.180350 6.269482 5.025924 7.228653 2.529490 8.365684 4.349984 9.099384 0.000000 5.761855 6.579140 6.327260 7.575512 8.737306 3.910170 6.658366 3.440673 6.636717 3.442392 7.739099 2.178827 7.710507 2.179047 8.674746 1.095636 8.661864 4.351883 6.026758 4.351449 8.002253 2.511298 7.976355 2.510645 9.572357 0.000000 5.773900 6.497923 6.486598 6.676755 7.130808 6.695459 3.909424 7.308779 3.441235 7.179914 3.441395 8.281980 2.178988 8.168282 2.178682 8.670113 1.095629 7.262258 4.345598 7.045257 4.360084 8.921769 2.509869 8.735985 2.510681 9.552952 0.000000 0.5543640 0.3168767 0.2594275 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= 192 192 192 192 192 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 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= 8001 NPrTT= 40856 LenC2= 7231 LenP2D= 23496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.07D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1042.45197993959 -1041.58798747948 0.863992460109 -1042.46157406476 -0.873586585275 -1042.41761158569 0.043962479068 -1042.76671431414 -0.349102728452 -1042.68554480407 0.081169510071 -1042.86007649563 -0.174531691557 -1042.89145485848 -0.031378362848 -1042.89650678961 -0.005051931132 -1042.89691348024 -0.000406690631 -1042.89694596326 -0.000032483022 -1042.89695285297 -0.000006889709 -1042.89707665875 -0.000123805783 -1042.89707672417 -0.000000065416 -1042.89707686112 -0.000000136951 -1042.89707684522 0.000000015898 -1042.89707715902 -0.000000313797 -1042.89707717095 -0.000000011926 -1042.89707717130 -0.000000000350 -1042.89707717141 -0.000000000112 -1042.89707717138 0.000000000030 -1042.89707717 21 1.039563789346e+03 -4.906275498025e+03 1.593093223827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.72081026e-01 -1.76619096e+00 1.27206905e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 15 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012195455 -0.037808872 0.084247565 0.013496851 0.019592360 -0.106829554 -0.003759548 -0.016696858 0.022741357 -0.008131233 -0.063023257 0.031298651 0.011770669 0.103729264 -0.037327482 0.009302789 0.009486403 -0.004093840 -0.006741316 0.010563913 -0.005817622 -0.002922706 -0.004241414 -0.014784534 -0.002629671 0.000978322 0.013376541 -0.000318757 0.000806060 0.013610437 0.005508367 -0.004815381 -0.013850645 -0.004135275 -0.003202070 -0.006695105 -0.000240026 -0.000070912 0.008707580 -0.001686479 0.000079494 0.008554174 0.005007208 -0.003829453 -0.005687238 -0.010062134 -0.005516837 0.001991600 0.008472855 -0.006874397 0.004092917 0.002829130 0.002088853 0.001367373 -0.000832229 0.002138635 -0.000433718 0.001198108 0.001978755 -0.000205309 -0.002800521 0.002495924 0.000746977 -0.002327767 -0.001645259 -0.003350281 0.000403219 -0.000245815 0.004608013 -0.001438454 -0.000119866 0.004396304 0.002750599 -0.002018270 -0.002780956 -0.003384521 -0.001687069 0.000708769 0.002866297 -0.002142252 0.001408027 0.106829554 0.022426792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1042.92233574797 -1042.92236222531 -0.000026477343 -1042.92236189589 0.000000329420 -1042.92236218184 -0.000000285947 -1042.92236240558 -0.000000223745 -1042.92236247857 -0.000000072987 -1042.92236247979 -0.000000001217 -1042.92236247980 -0.000000000014 -1042.92236247982 -0.000000000024 -1042.92236248 9 1.038360663216e+03 -4.860156477042e+03 1.570818726215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 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 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 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74226 1.22727 0.95490 1.02535 1.01057 0.47217 1.83282 1.82768 1.83060 0.16385 0.16638 0.16431 0.61584 0.53436 0.58326 0.31960 0.37778 0.13844 1.13272 0.85904 0.96557 1.01325 1.22593 1.14786 0.93387 0.48773 0.48083 0.34652 1.15991 0.83026 0.87685 0.87967 0.95801 0.87603 1.02421 0.24969 0.10517 0.37480 1.15952 0.83074 0.89865 0.49249 0.99329 1.01196 0.99826 0.20371 0.07278 0.30055 1.16057 0.82952 0.96587 0.82488 0.88999 0.89082 0.86597 0.20043 0.18498 0.21983 1.17436 0.81403 0.73634 0.59732 0.85344 0.85252 0.90765 0.03472 0.15247 -0.00195 1.17438 0.81401 0.73559 0.60389 0.86599 0.81992 0.91692 0.04623 0.19041 -0.04138 1.17441 0.81404 0.75644 0.54820 0.87874 0.80901 0.91556 0.06768 0.12699 0.20349 1.17440 0.81403 0.75516 0.54641 0.90046 0.79460 0.91125 0.12909 0.16217 0.05005 1.17440 0.81405 0.75663 0.54953 0.87921 0.84004 0.88846 0.02591 0.17924 0.12033 1.17441 0.81404 0.75630 0.55953 0.86498 0.78272 0.95433 0.00786 0.15663 0.22169 1.17442 0.81415 0.75740 0.52065 0.87569 0.82915 0.89747 0.06241 0.19990 0.07595 1.17442 0.81414 0.75712 0.51978 0.87354 0.79349 0.93560 0.01472 0.18127 0.15357 1.17442 0.81412 0.75543 0.53261 0.87729 0.82030 0.90629 0.07860 0.12418 0.15486 1.17442 0.81415 0.75730 0.52038 0.89276 0.79279 0.91688 0.13392 0.18178 0.02075 1.17444 0.81415 0.75926 0.53300 0.89520 0.81721 0.88273 0.16707 0.16000 0.01491 1.17444 0.81416 0.75938 0.53108 0.89299 0.79165 0.90991 0.13608 0.21371 -0.00315 0.51115 0.21450 0.51485 0.23545 0.51160 0.21105 0.50813 0.20144 0.51455 0.24704 0.51480 0.24835 0.51493 0.24788 0.51450 0.24696 0.51490 0.24879 0.51485 0.24853 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 P O N N N C C C C C C C C C C C C H H H H H H H H H H 1.012557 -0.593318 -0.334592 0.038054 -0.032841 -0.120888 -0.125949 -0.294563 -0.237615 -0.227796 -0.292501 -0.207178 -0.217656 -0.238096 -0.205139 -0.217972 -0.220250 0.274345 0.249695 0.277355 0.290438 0.238411 0.236849 0.237192 0.238541 0.236301 0.236615 0.00000 -3.21497780e-01 -1.82318047e+00 1.35986911e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8172 -4.6341 3.4564 5.8386 -87.4732 -114.2613 -105.9488 -3.8491 -0.9062 4.8481 15.0879 -11.7002 -3.3877 -3.8491 -0.9062 4.8481 -8.2177 -32.5527 80.3891 -18.2563 -63.8761 19.5692 0.0581 -19.7437 12.7303 -13.2291 -3228.2774 -1915.4487 -904.7970 -80.5466 -145.4796 -161.0095 65.4206 -67.5269 90.1827 -835.5092 -667.1408 -411.7113 25.3699 7.5104 -36.9052 0 -1042.9223625 7.751E-9 3.163E-5 11.2174809,-8.6988299,-2.518651,-2.8617052,-0.6737281,3.6044598 C01 [X(C12H10N3O1P1)] -0.3214978 -1.8231805 1.3598691 @ -0.000030486 0.000059506 0.000070987 0.000000914 0.000003211 0.000054100 0.000150528 0.000038098 -0.000089278 -0.000129310 -0.000105153 0.000033277 -0.000012736 -0.000012547 0.000009905 -0.000008790 -0.000013803 -0.000028158 0.000003826 0.000005395 -0.000013999 0.000024082 0.000014494 0.000013788 -0.000014525 0.000014621 -0.000022570 0.000028260 0.000017453 -0.000011930 -0.000003066 -0.000000550 0.000008114 0.000005751 -0.000006875 -0.000005335 0.000007738 -0.000008163 0.000009588 -0.000021405 -0.000011276 -0.000005419 -0.000000338 0.000009219 0.000002508 0.000012991 0.000008272 -0.000005731 -0.000015424 0.000010434 -0.000000245 -0.000004238 -0.000003134 -0.000002338 -0.000004777 -0.000012819 -0.000000606 0.000000532 -0.000008854 -0.000002375 0.000003244 0.000006902 0.000004906 0.000001725 0.000006391 -0.000004259 0.000003616 0.000000351 -0.000005776 -0.000002543 -0.000011475 -0.000010607 0.000001150 0.000004364 0.000010250 0.000005014 -0.000005474 -0.000008161 -0.000001732 0.000001412 -0.000000636 233.1216609999999 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,5,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.1,17.4/rA:27P4O1N2N2N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s3;s4;s1;s1;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000199401 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10N3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.1216609999999 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,5,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.1,17.4/rA:27P4O1N2N2N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s3;s4;s1;s1;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15442.inp" -scrdir="/scratch/" chk=000199401-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 000199401 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 31 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000189 0.000051 0.119208 0.033124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.907743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1208.0546896428 198 460 198 63 63 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 0 233.1216609999999 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,5,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.1,17.4/rA:27P4O1N2N2N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s3;s4;s1;s1;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.605141 0.000000 1.859986 2.960361 0.000000 2.738993 3.422506 1.262948 0.000000 3.816304 4.242406 2.446169 1.186491 0.000000 1.853324 2.925679 2.783437 4.001523 5.179674 0.000000 1.865618 2.873422 2.919479 3.479535 4.351798 3.066899 0.000000 2.791740 3.261222 4.078811 5.232075 6.378679 1.415079 3.899198 0.000000 2.875941 4.184896 3.377626 3.981088 4.828618 3.530145 1.414467 4.501122 0.000000 2.869574 4.168873 2.980799 4.230876 5.394792 1.413972 3.830941 2.462352 3.817781 0.000000 2.807117 3.106887 4.017687 4.299115 4.947360 4.186053 1.414347 4.723991 2.462686 5.144561 0.000000 4.120219 4.650203 5.169077 6.382699 7.549052 2.440515 5.122646 1.412301 5.484260 2.835819 6.004017 0.000000 4.181249 5.309821 4.686912 5.100439 5.768565 4.867655 2.438995 5.700264 1.412249 5.132857 2.834601 6.618963 0.000000 4.172225 5.322896 4.358219 5.594560 6.741578 2.438119 5.070244 2.832505 4.940326 1.412605 6.338174 2.451905 6.138348 0.000000 4.135143 4.513506 5.165932 5.351703 5.868085 5.361335 2.439616 5.878069 2.835055 6.180528 1.412990 7.054857 2.452915 7.307072 0.000000 4.666391 5.519851 5.282535 6.535488 7.706196 2.814534 5.609366 2.448847 5.667125 2.451085 6.703617 1.414439 6.808378 1.414695 7.690140 0.000000 4.678386 5.442293 5.439850 5.691913 6.230949 5.640896 2.813797 6.294844 2.450095 6.175515 2.449495 7.323919 1.415425 7.221325 1.414104 7.735731 0.000000 2.882729 2.826505 4.459774 5.474725 6.550821 2.179570 3.930823 1.095710 4.796594 3.450750 4.442394 2.185304 5.907187 3.927927 5.625498 3.446246 6.261383 0.000000 3.029039 4.552868 3.132504 3.899912 4.828805 3.239054 2.187338 4.366508 1.095681 3.124911 3.456564 5.176917 2.177809 4.186735 3.930734 5.099509 3.442829 4.898999 0.000000 3.017480 4.460747 2.489295 3.637992 4.737761 2.178999 3.820104 3.450488 3.614467 1.094530 5.211328 3.929734 4.917188 2.184437 6.182529 3.446600 6.061038 4.348505 2.766710 0.000000 2.885082 2.580281 4.241793 4.437290 5.020243 4.385476 2.171460 4.741199 3.446532 5.528209 1.095987 6.090972 3.930346 6.718632 2.194486 6.956826 3.452246 4.243425 4.349938 5.688125 0.000000 4.965929 5.249548 6.156072 7.337746 8.487219 3.433679 5.920671 2.174738 6.358245 3.930855 6.641248 1.095076 7.412666 3.444670 7.656789 2.180930 8.001910 2.515560 6.142814 5.024626 6.630903 0.000000 5.050908 6.298823 5.342251 5.765717 6.402575 5.514005 3.432868 6.383753 2.175346 5.534416 3.929832 7.151401 1.095233 6.407144 3.444984 7.158052 2.181057 6.713891 2.504846 5.230366 5.025570 7.966818 0.000000 5.043131 6.282124 4.919043 6.091110 7.181070 3.431172 5.841582 3.927624 5.512562 2.174167 7.172457 3.444319 6.640637 1.095176 8.067296 2.180629 7.836780 5.022950 4.615505 2.513756 7.632244 4.349779 6.752660 0.000000 4.982253 5.078645 6.074374 6.155370 6.559991 6.272968 3.433081 6.662875 3.930247 7.186035 2.175548 7.855120 3.445482 8.301085 1.095193 8.596447 2.180350 6.269483 5.025924 7.228653 2.529489 8.365684 4.349984 9.099384 0.000000 5.761855 6.579140 6.327259 7.575511 8.737307 3.910169 6.658365 3.440673 6.636717 3.442392 7.739099 2.178828 7.710506 2.179047 8.674746 1.095636 8.661864 4.351884 6.026757 4.351448 8.002252 2.511299 7.976354 2.510644 9.572357 0.000000 5.773900 6.497923 6.486598 6.676756 7.130808 6.695459 3.909425 7.308779 3.441235 7.179914 3.441396 8.281980 2.178988 8.168282 2.178682 8.670113 1.095629 7.262259 4.345598 7.045257 4.360084 8.921769 2.509869 8.735985 2.510682 9.552951 0.000000 C12H10N3OP 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 0 233.1216609999999 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,5,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.1,17.4/rA:27P4O1N2N2N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s3;s4;s1;s1;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5543639 0.3168767 0.2594275 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= 8001 NPrTT= 40856 LenC2= 7231 LenP2D= 23496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.07D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1042.47077241867 -1041.30074978677 1.170022631898 -1042.17864507467 -0.877895287902 -1041.91371884272 0.264926231950 -1042.89082745304 -0.977108610313 -1042.86148801325 0.029339439781 -1042.91544564038 -0.053957627129 -1042.92199167732 -0.006546036933 -1042.92213221290 -0.000140535585 -1042.92225038226 -0.000118169357 -1042.92226538671 -0.000015004451 -1042.92226854545 -0.000003158741 -1042.92238013783 -0.000111592384 -1042.92237987307 0.000000264764 -1042.92238016695 -0.000000293884 -1042.92238008800 0.000000078951 -1042.92238053622 -0.000000448218 -1042.92238056424 -0.000000028017 -1042.92238056475 -0.000000000513 -1042.92238056479 -0.000000000039 -1042.92238056481 -0.000000000020 -1042.92238056 21 1.038360423816e+03 -4.860155906331e+03 1.570818412307e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022943. 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= 19701 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= 1.01D-14 1.19D-09 XBig12= 4.22D+02 6.04D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.01D-14 1.19D-09 XBig12= 4.54D+02 4.94D+00. 81 vectors produced by pass 2 Test12= 1.01D-14 1.19D-09 XBig12= 2.63D+00 1.76D-01. 81 vectors produced by pass 3 Test12= 1.01D-14 1.19D-09 XBig12= 3.50D-03 4.95D-03. 68 vectors produced by pass 4 Test12= 1.01D-14 1.19D-09 XBig12= 7.58D-07 7.43D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.19D-09 XBig12= 7.35D-11 6.80D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.19D-09 XBig12= 6.90D-15 6.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.176 -16.274 157.853 -6.914 -5.065 157.098 391.444 -76.840 314.830 -20.732 -15.572 376.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1636.500S Thu Nov 2 12:00:19 2017 -76.47059 -18.74086 -14.16698 -14.08217 -14.05922 -9.94276 -9.94241 -9.93477 -9.93185 -9.93163 -9.92990 -9.92965 -9.92964 -9.92931 -9.92827 -9.92801 -9.92758 -6.44418 -4.66197 -4.65956 -4.65832 -1.04941 -0.90710 -0.87796 -0.80099 -0.79834 -0.71788 -0.69904 -0.69825 -0.69729 -0.62997 -0.57173 -0.56822 -0.56250 -0.54982 -0.49868 -0.49078 -0.45726 -0.45366 -0.45320 -0.42897 -0.42474 -0.42193 -0.41202 -0.39681 -0.39675 -0.39458 -0.38534 -0.36306 -0.35173 -0.34745 -0.32926 -0.32534 -0.32323 -0.32031 -0.28690 -0.25713 -0.25154 -0.24912 -0.24858 -0.23884 -0.23254 -0.22819 -0.09935 -0.07253 -0.06771 -0.06037 -0.05905 -0.04804 0.00082 0.01653 0.04104 0.05951 0.08139 0.08473 0.10156 0.11558 0.11761 0.12269 0.12396 0.12606 0.13017 0.14260 0.15036 0.15964 0.16348 0.19192 0.19919 0.20213 0.22107 0.23876 0.24636 0.25214 0.25506 0.25844 0.26761 0.28065 0.30043 0.30103 0.31355 0.31752 0.31972 0.32806 0.33606 0.33854 0.34196 0.34626 0.35122 0.36115 0.36774 0.36862 0.37555 0.38369 0.38658 0.38965 0.39351 0.39795 0.40404 0.40746 0.42350 0.42493 0.43636 0.44240 0.45464 0.46298 0.46643 0.48062 0.48882 0.51793 0.52637 0.55416 0.56986 0.57359 0.57804 0.59056 0.59746 0.60292 0.61023 0.62799 0.63830 0.64726 0.65991 0.69043 0.70361 0.71487 0.72771 0.74336 0.78205 0.79691 0.79853 0.81008 0.88022 0.88674 0.89269 0.92422 0.93222 0.93612 0.95576 0.96799 0.97921 1.01647 1.02202 1.03423 1.06263 1.11056 1.11961 1.15338 1.16867 1.24564 1.25919 1.28223 1.30549 1.31512 1.45227 1.46468 1.48468 1.60614 4.70224 4.77676 4.82977 6.40359 22.28440 22.29679 22.52210 22.53056 22.53324 22.53549 22.61687 22.62705 22.65353 22.65895 22.74926 22.75827 31.08947 31.49992 31.53184 41.51959 166.79930 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 P O N N N C C C C C C C C C C C C H H H H H H H H H H 1.012884 -0.593356 -0.334627 0.038049 -0.032856 -0.120993 -0.126198 -0.294547 -0.237457 -0.227751 -0.292496 -0.207209 -0.217620 -0.238169 -0.205205 -0.217943 -0.220189 0.274360 0.249669 0.277351 0.290371 0.238420 0.236838 0.237227 0.238561 0.236290 0.236594 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 P O N N N C C C C C C C C C C C C 1.012884 -0.593356 -0.334627 0.038049 -0.032856 -0.120993 -0.126198 -0.020186 0.012213 0.049599 -0.002125 0.031211 0.019218 -0.000942 0.033356 0.018348 0.016405 0.00000 3.93368832e-01 -1.98357331e+00 -1.08953922e+00 2.11175578e+02 -1.62735411e+01 1.57853427e+02 -6.91366599e+00 -5.06473306e+00 1.57097518e+02 -7.2217 -0.0024 -0.0005 0.0016 2.2432 5.2666 20.7107 33.8031 37.1609 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 20.6445 33.7904 37.0731 51.2894 79.8237 117.1842 159.1890 164.2952 218.9528 237.8596 243.0702 278.3619 319.6700 382.3591 395.8786 398.3848 448.1527 465.2058 509.2335 513.6235 532.8541 585.6512 609.9493 612.6209 674.7339 697.8138 702.0284 704.1053 760.4180 765.2660 856.8822 861.6921 934.2855 937.3033 984.0765 984.8853 986.0606 987.6047 996.8748 1005.0923 1008.9648 1020.3322 1023.3918 1078.2080 1083.3339 1085.5221 1097.3711 1175.1299 1176.6407 1188.2677 1193.1832 1238.4177 1310.9053 1316.1089 1379.8667 1381.8312 1426.6853 1429.2910 1464.7440 1467.7272 1586.9355 1589.2781 1594.0901 1596.6582 2042.1280 3130.9214 3132.3944 3137.1513 3140.8066 3145.3961 3150.2402 3156.5918 3160.8703 3169.7334 3171.5514 3.7995 9.4430 4.2724 5.4640 8.5974 7.8317 5.4861 8.4172 5.4227 7.4089 7.3709 6.5008 8.8731 8.0327 2.8251 2.8159 4.8346 6.3748 10.1779 6.2937 6.7673 13.0412 6.4730 6.5307 6.7195 2.6005 1.9389 3.6843 1.6560 1.6430 1.2504 1.2431 1.3614 1.3709 2.6513 2.0615 3.7172 1.6474 8.7497 1.3332 1.3271 2.9594 2.9022 1.6509 2.0830 2.0519 2.8391 1.0564 1.0549 1.1285 1.1246 13.4567 1.3217 1.3156 8.5302 8.9954 2.1153 2.1337 2.0330 2.0359 6.0666 6.1240 5.8103 5.8198 13.9983 1.0853 1.0854 1.0881 1.0886 1.0926 1.0927 1.0967 1.0966 1.1017 1.1016 0.0010 0.0064 0.0035 0.0085 0.0323 0.0634 0.0819 0.1339 0.1532 0.2470 0.2566 0.2968 0.5342 0.6919 0.2609 0.2633 0.5721 0.8128 1.5550 0.9782 1.1321 2.6354 1.4189 1.4441 1.8024 0.7461 0.5630 1.0762 0.5642 0.5669 0.5409 0.5438 0.7002 0.7096 1.5128 1.1782 2.1295 0.9467 5.1230 0.7935 0.7960 1.8152 1.7909 1.1308 1.4403 1.4246 2.0144 0.8595 0.8605 0.9388 0.9433 12.1597 1.3382 1.3426 9.5694 10.1200 2.5368 2.5682 2.5699 2.5841 9.0014 9.1135 8.6992 8.7415 34.3948 6.2680 6.2750 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