Gaussian 09 GINC-KIMIK2080 CBGUSER 000265076 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.0962609999999 0 1 AuxInfo=1/0/N:13,15,12,14,7,8,9,10,11,6,5,3,4,2,1/E:(5,6,7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,14.1,15.4/rA:28P4O1NNNN2CCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s3;s3s7;s4;s4s9;s5s6;s11;s12;s6;s13s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30174.inp" -scrdir="/scratch/" chk=000265076.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265076 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 31 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 2 3 4 5 7 8 9 10 11 24 11 14 8 16 17 18 19 10 20 21 22 23 12 13 25 15 26 15 27 28 1.4906 1.7655 1.7573 1.761 1.4956 1.4964 1.4956 1.4957 1.4211 1.0478 1.3772 1.3558 1.5126 1.0969 1.0955 1.0969 1.0965 1.5132 1.0971 1.095 1.0961 1.0972 1.4143 1.3925 1.0961 1.4003 1.091 1.4022 1.0967 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 1 11 11 3 3 8 8 16 3 3 7 7 18 4 4 10 10 20 4 4 9 9 22 5 5 6 11 11 13 12 12 15 6 6 15 13 13 14 1 1 1 1 1 1 3 3 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 7 8 9 10 11 24 24 14 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 6 12 12 13 25 25 15 26 26 15 27 27 14 28 28 114.1913 116.1831 115.3381 103.6336 103.623 102.1682 121.2609 118.0284 121.367 118.7878 120.6609 116.8492 112.3959 118.1191 114.4355 122.1331 120.2069 120.913 110.8987 121.7858 114.6972 121.1148 120.2695 110.7835 114.3044 122.0723 120.1724 121.2576 110.8067 121.9038 114.5213 121.2278 120.2505 110.7508 113.7176 123.9524 122.1914 118.1288 121.5499 120.3131 120.2993 119.6675 120.0332 122.8586 115.6229 121.5176 118.3941 120.9216 120.6836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 24 24 14 14 11 11 16 16 17 17 20 20 21 21 5 5 6 6 11 11 25 25 12 12 26 26 6 6 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 8 8 9 9 10 10 11 11 11 11 11 11 14 14 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 7 8 7 8 7 8 9 10 9 10 9 10 11 24 11 24 11 24 16 17 18 19 20 21 22 23 6 12 6 12 5 12 15 27 18 19 18 19 22 23 22 23 13 25 13 25 15 26 15 26 14 28 14 28 13 28 13 28 94.2868 23.2324 -138.3616 150.5841 -31.9847 -103.0391 94.4306 22.9371 -31.6653 -103.1589 -139.1367 149.3697 24.5473 167.3485 150.0881 -67.1107 -102.4322 40.3689 141.1586 2.7344 2.1034 -136.0091 140.2353 2.2521 1.8596 -136.103 149.9195 -34.2878 5.6104 -178.5969 174.7588 -1.1174 0.678 -179.6579 -146.5969 -0.2746 -0.5278 145.7944 -146.6634 -0.2314 -0.1988 146.2332 -174.6825 6.3567 0.7651 -178.1956 0.0458 -179.945 179.0199 -0.9709 -0.4597 179.8323 179.5311 -0.177 0.0964 179.8052 -179.5483 0.1605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6648 LenP2D= 21623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.79D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00203 0.00283 0.00707 0.01486 0.01942 0.02027 0.02073 0.02084 0.02113 0.02139 0.02170 0.02235 0.02254 0.02736 0.03006 0.03483 0.03585 0.03992 0.04092 0.04301 0.04648 0.04886 0.07978 0.08614 0.09448 0.10730 0.10978 0.12072 0.12274 0.12738 0.14755 0.15605 0.15802 0.16001 0.16008 0.16013 0.16099 0.16174 0.16892 0.17489 0.17687 0.17813 0.22014 0.22349 0.22605 0.24574 0.25714 0.27529 0.27851 0.28808 0.29881 0.30335 0.31086 0.31633 0.32004 0.33073 0.34002 0.34029 0.34036 0.34054 0.34060 0.34090 0.34138 0.34205 0.34324 0.34343 0.34720 0.35538 0.40901 0.41100 0.44200 0.44744 0.46306 0.46716 0.49277 0.52963 0.58803 RFO step: Lambda=-5.37966995D-08. 1 2 3 0.00171418 0.00000131 0.00000000 0.00000090 0.00000035 0.00000035 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 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 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 3.04440 3.38729 3.36448 3.28028 2.87313 2.87752 2.86476 2.86823 2.66341 1.93859 2.58511 2.57620 2.86369 2.06664 2.07350 2.07402 2.06689 2.86830 2.06658 2.07352 2.07337 2.06631 2.69200 2.66126 2.06715 2.67805 2.07034 2.66711 2.07127 2.06690 2.02187 2.06633 2.00733 1.75988 1.82709 1.73972 2.03670 2.04598 2.06794 2.04691 2.25640 2.04165 1.98286 2.05777 1.98161 2.06706 2.09885 2.04168 2.02136 2.05617 1.98383 2.03791 2.09721 2.03042 1.98669 2.06746 2.09922 2.04080 2.01981 2.05313 1.98488 2.04536 2.09622 2.02778 1.97644 2.15849 2.14821 2.05309 2.09866 2.13118 2.09650 2.08554 2.10111 2.15364 2.01572 2.11382 2.05702 2.12248 2.10365 0.76301 -0.42257 3.01617 1.83058 -1.46712 -2.65270 0.80380 -0.39934 -1.42049 -2.62363 2.99300 1.78986 -0.34697 2.87234 1.89199 -1.17188 -2.57617 0.64314 2.44346 -0.01565 0.00101 -2.46244 2.45677 -0.00726 0.03081 -2.42536 -3.01936 0.13179 0.04664 -3.08539 -3.14098 -0.00888 -0.00621 3.13675 -2.62364 -0.00226 -0.01237 2.60901 -2.62670 0.00184 -0.02001 2.60852 -3.13643 0.02932 0.01564 -3.10180 -0.00755 -3.14028 3.10940 -0.02333 -0.00608 -3.13967 3.12657 -0.00702 0.01359 -3.13591 -3.12945 0.00423 -0.00003 -0.00002 0.00007 0.00001 -0.00003 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00043 0.00019 -0.00015 -0.00041 -0.00027 0.00010 0.00023 0.00005 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00018 -0.00004 0.00001 -0.00011 0.00023 0.00047 0.00048 -0.00049 -0.00051 -0.00003 0.00013 -0.00013 -0.00001 0.00007 0.00024 0.00003 0.00012 -0.00025 -0.00007 0.00021 -0.00020 -0.00002 0.00011 -0.00009 0.00017 0.00001 0.00003 -0.00009 -0.00010 -0.00008 -0.00010 -0.00008 0.00021 -0.00008 0.00006 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00078 0.00028 0.00063 0.00013 0.00085 0.00035 -0.00076 -0.00029 -0.00080 -0.00033 -0.00075 -0.00028 0.00020 0.00065 0.00023 0.00067 0.00029 0.00073 -0.00041 -0.00039 0.00067 0.00027 0.00038 0.00044 -0.00033 -0.00045 0.00025 0.00029 -0.00018 -0.00014 0.00012 0.00008 -0.00001 0.00004 0.00003 -0.00016 -0.00026 -0.00045 -0.00015 -0.00001 -0.00030 -0.00016 -0.00015 -0.00018 -0.00011 -0.00014 0.00005 0.00001 0.00009 0.00005 0.00001 -0.00002 0.00006 0.00002 -0.00004 -0.00001 -0.00008 -0.00005 -0.00007 -0.00010 0.00023 0.00014 -0.00009 -0.00011 0.00012 0.00009 0.00004 0.00002 0.00001 -0.00001 0.00010 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00015 -0.00014 -0.00002 0.00006 -0.00019 0.00013 0.00033 0.00030 -0.00011 -0.00022 -0.00004 0.00008 -0.00003 0.00002 0.00009 -0.00005 -0.00001 -0.00002 0.00001 -0.00005 -0.00004 0.00007 0.00015 -0.00009 0.00002 -0.00019 -0.00006 0.00007 0.00007 0.00004 -0.00008 0.00002 0.00008 -0.00006 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00044 -0.00075 -0.00048 -0.00079 -0.00037 -0.00068 -0.00062 -0.00043 -0.00077 -0.00058 -0.00062 -0.00043 0.00088 0.00073 0.00091 0.00076 0.00097 0.00082 -0.00018 -0.00026 0.00020 0.00047 0.00032 0.00042 -0.00008 0.00008 -0.00005 -0.00008 0.00011 0.00007 -0.00006 -0.00002 0.00005 -0.00005 -0.00001 0.00022 -0.00004 0.00020 0.00012 0.00018 0.00031 0.00037 0.00007 -0.00006 0.00003 -0.00010 -0.00006 0.00000 0.00007 0.00013 0.00009 0.00010 0.00003 0.00004 -0.00008 -0.00009 0.00002 0.00001 0.00000 -0.00054 0.00042 -0.00001 -0.00050 -0.00038 0.00022 0.00032 0.00009 0.00001 0.00001 0.00000 0.00012 0.00003 0.00002 0.00000 -0.00002 -0.00008 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00032 -0.00006 0.00007 -0.00029 0.00035 0.00080 0.00078 -0.00060 -0.00073 -0.00006 0.00021 -0.00016 0.00001 0.00016 0.00020 0.00002 0.00010 -0.00024 -0.00012 0.00018 -0.00014 0.00013 0.00002 -0.00007 -0.00002 -0.00005 0.00010 -0.00002 -0.00006 -0.00016 -0.00007 0.00000 0.00015 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00034 -0.00047 0.00015 -0.00065 0.00047 -0.00033 -0.00138 -0.00072 -0.00157 -0.00091 -0.00137 -0.00071 0.00108 0.00137 0.00114 0.00143 0.00126 0.00155 -0.00059 -0.00065 0.00087 0.00074 0.00070 0.00086 -0.00041 -0.00037 0.00020 0.00020 -0.00007 -0.00007 0.00006 0.00006 0.00004 -0.00001 0.00002 0.00007 -0.00030 -0.00025 -0.00004 0.00017 0.00001 0.00022 -0.00008 -0.00025 -0.00007 -0.00024 -0.00001 0.00001 0.00016 0.00018 0.00010 0.00008 0.00008 0.00006 -0.00012 -0.00010 -0.00007 -0.00004 3.04440 3.38675 3.36490 3.28027 2.87263 2.87714 2.86498 2.86855 2.66350 1.93860 2.58511 2.57621 2.86382 2.06666 2.07352 2.07402 2.06687 2.86821 2.06659 2.07352 2.07335 2.06630 2.69198 2.66128 2.06714 2.67804 2.07034 2.66711 2.07127 2.06691 2.02212 2.06601 2.00727 1.75995 1.82680 1.74008 2.03750 2.04676 2.06734 2.04618 2.25634 2.04185 1.98270 2.05778 1.98177 2.06725 2.09886 2.04177 2.02112 2.05605 1.98400 2.03778 2.09734 2.03044 1.98662 2.06744 2.09917 2.04090 2.01979 2.05307 1.98472 2.04528 2.09622 2.02793 1.97642 2.15851 2.14822 2.05307 2.09865 2.13121 2.09652 2.08552 2.10111 2.15362 2.01574 2.11382 2.05702 2.12247 2.10366 0.76335 -0.42304 3.01632 1.82993 -1.46664 -2.65303 0.80242 -0.40006 -1.42206 -2.62454 2.99163 1.78915 -0.34589 2.87371 1.89313 -1.17045 -2.57491 0.64469 2.44287 -0.01630 0.00188 -2.46169 2.45747 -0.00641 0.03040 -2.42574 -3.01916 0.13199 0.04657 -3.08546 -3.14092 -0.00882 -0.00617 3.13674 -2.62362 -0.00220 -0.01267 2.60876 -2.62673 0.00201 -0.02001 2.60874 -3.13651 0.02907 0.01557 -3.10204 -0.00756 -3.14028 3.10956 -0.02315 -0.00598 -3.13960 3.12666 -0.00696 0.01347 -3.13601 -3.12952 0.00419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.007700 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.245435e-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 1 1 1 1 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 2 3 4 5 7 8 9 10 11 24 11 14 8 16 17 18 19 10 20 21 22 23 12 13 25 15 26 15 27 28 1.611 1.7925 1.7804 1.7358 1.5204 1.5227 1.516 1.5178 1.4094 1.0259 1.368 1.3633 1.5154 1.0936 1.0973 1.0975 1.0937 1.5178 1.0936 1.0973 1.0972 1.0934 1.4245 1.4083 1.0939 1.4172 1.0956 1.4114 1.0961 1.0938 -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 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 2 2 2 3 3 4 1 1 1 1 1 1 11 11 3 3 8 8 16 3 3 7 7 18 4 4 10 10 20 4 4 9 9 22 5 5 6 11 11 13 12 12 15 6 6 15 13 13 14 1 1 1 1 1 1 3 3 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 7 8 9 10 11 24 24 14 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 6 12 12 13 25 25 15 26 26 15 27 27 14 28 28 115.8445 118.3918 115.0113 100.8337 104.6848 99.6789 116.6944 117.226 118.4842 117.2795 129.2824 116.9777 113.6096 117.9015 113.538 118.4337 120.255 116.9795 115.8152 117.8096 113.665 116.7638 120.1614 116.3345 113.8288 118.4569 120.2765 116.9291 115.7264 117.6357 113.7254 117.1904 120.1044 116.1831 113.2419 123.6723 123.0834 117.6333 120.2442 122.1074 120.1208 119.4925 120.3847 123.3945 115.4923 121.1132 117.8587 121.6093 120.5303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 24 24 14 14 11 11 16 16 17 17 20 20 21 21 5 5 6 6 11 11 25 25 12 12 26 26 6 6 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 8 8 9 9 10 10 11 11 11 11 11 11 14 14 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 7 8 7 8 7 8 9 10 9 10 9 10 11 24 11 24 11 24 16 17 18 19 20 21 22 23 6 12 6 12 5 12 15 27 18 19 18 19 22 23 22 23 13 25 13 25 15 26 15 26 14 28 14 28 13 28 13 43.7172 -24.2117 172.8135 104.8847 -84.0596 -151.9884 46.0543 -22.8804 -81.3882 -150.323 171.4861 102.5514 -19.8802 164.5729 108.4031 -67.1439 -147.6037 36.8494 140.0 -0.8968 0.0578 -141.0873 140.7626 -0.4162 1.7654 -138.9631 -172.9967 7.5508 2.6725 -176.78 -179.9648 -0.5086 -0.356 179.7227 -150.3237 -0.1296 -0.7087 149.4854 -150.4987 0.1054 -1.1468 149.4573 -179.7042 1.6797 0.8962 -177.7198 -0.4327 -179.925 178.1558 -1.3365 -0.3483 -179.89 179.1394 -0.4024 0.7786 -179.6745 -179.3044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.0962609999999 AuxInfo=1/0/N:13,15,12,14,7,8,9,10,11,6,5,3,4,2,1/E:(5,6,7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,14.1,15.4/rA:28P4O1NNNN2CCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s3;s3s7;s4;s4s9;s5s6;s11;s12;s6;s13s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.490577 0.000000 1.765536 2.737841 0.000000 1.757261 2.760670 2.769057 0.000000 1.761036 2.751330 2.771819 2.737478 0.000000 3.930063 4.505948 5.111325 4.472597 2.343282 0.000000 2.845118 3.698836 1.495646 4.068377 3.097177 5.220341 0.000000 2.799871 3.126695 1.496400 4.111232 3.742801 5.980588 1.512634 0.000000 2.839173 3.725883 3.091716 1.495622 4.045965 5.905147 4.490235 4.361943 0.000000 2.802961 3.179276 3.749648 1.495715 4.084194 5.661655 5.198984 4.871735 1.513229 0.000000 2.770096 3.173410 4.061314 3.675190 1.421147 1.377237 4.295974 4.817708 5.126168 4.812790 0.000000 3.225053 2.937967 4.606940 4.358993 2.503028 2.443883 4.874038 5.040858 5.787499 5.203083 1.414331 0.000000 4.598142 4.214440 5.992867 5.589583 3.739821 2.805298 6.172248 6.371361 7.050083 6.346277 2.407577 1.392504 0.000000 5.073153 5.378562 6.344100 5.642571 3.594259 1.355834 6.405677 7.090361 7.111044 6.691919 2.344186 2.769831 2.407183 0.000000 5.389013 5.304039 6.760646 6.158027 4.180595 2.422325 6.855060 7.301755 7.652737 7.030264 2.766028 2.422263 1.400278 1.402247 0.000000 3.719439 4.713380 2.190279 4.644947 3.871582 5.896944 1.096863 2.271715 4.833341 5.788825 5.136348 5.858636 7.133974 7.124946 7.706772 0.000000 3.050979 3.823077 2.275942 4.445010 2.734537 4.551989 1.095463 2.278302 5.153850 5.693389 3.715086 4.292442 5.485116 5.648422 6.085645 1.805654 0.000000 2.970877 2.785345 2.274103 4.506666 3.893099 5.961773 2.281666 1.096885 4.951600 5.155920 4.697234 4.612219 5.865192 6.927242 6.929919 3.192257 2.642247 0.000000 3.661564 3.933028 2.193800 4.713060 4.758085 7.036651 2.272132 1.096530 4.629835 5.277031 5.883374 6.097852 7.430246 8.170373 8.386368 2.617222 3.187401 1.805300 0.000000 3.707754 4.737500 3.857116 2.188853 4.608654 6.269886 5.116860 5.204169 1.097063 2.272039 5.696466 6.522788 7.736572 7.493521 8.184915 5.280340 5.766560 5.895658 5.430286 0.000000 3.046407 3.841644 2.728736 2.274928 4.437762 6.531425 4.108631 3.785333 1.095047 2.282245 5.633083 6.216577 7.549112 7.770823 8.259333 4.365457 4.947733 4.469610 3.831049 1.804478 0.000000 2.984401 2.851302 3.912707 2.274071 4.496276 6.140281 5.373880 4.748204 2.282771 1.096079 5.123735 5.231592 6.359742 7.087092 7.223533 6.066545 5.890319 4.854230 5.087235 3.193013 2.649690 0.000000 3.661836 3.990805 4.761671 2.191634 4.669676 5.872345 6.170684 5.935716 2.273020 1.097211 5.205532 5.609796 6.602029 6.796914 7.157786 6.741949 6.587934 6.191823 6.370107 2.617374 3.191971 1.804842 0.000000 2.421984 3.660066 3.097334 2.856935 1.047832 2.394686 3.333275 4.256831 4.034981 4.322123 2.062119 3.376539 4.467905 3.748886 4.631995 3.846416 3.021555 4.619060 5.190171 4.357429 4.500826 4.943765 4.813462 0.000000 2.910909 2.182516 4.224642 4.240388 2.794753 3.437200 4.596633 4.446723 5.545383 4.907021 2.196395 1.096120 2.163636 3.865766 3.417458 5.658409 4.163769 3.864431 5.446937 6.413861 5.836764 4.728095 5.442595 3.808983 0.000000 5.257342 4.588320 6.635436 6.314733 4.643918 3.896313 6.829325 6.841027 7.729167 6.908250 3.402328 2.152536 1.091039 3.401863 2.163432 7.842044 6.168582 6.187356 7.858938 8.491467 8.175994 6.765334 7.166578 5.456048 2.485822 0.000000 5.980460 6.405497 7.185038 6.386332 4.421829 2.080132 7.192123 8.000328 7.814786 7.460302 3.316878 3.865752 3.416373 1.096659 2.185577 7.812563 6.416246 7.908871 9.071083 8.075030 8.526570 7.949372 7.476581 4.362738 4.961470 4.331100 0.000000 6.454152 6.286872 7.835179 7.189821 5.263737 3.396527 7.898596 8.330931 8.685050 7.998185 3.850585 3.409730 2.167649 2.166924 1.084797 8.747000 7.094782 7.907548 9.414980 9.202977 9.314215 8.164133 8.057919 5.684709 4.319785 2.503825 2.529107 0.000000 0.9236262 0.3430920 0.3037612 -13.99145 -9.97769 -9.94615 -9.94592 -9.94210 -9.94161 -9.93074 -9.91337 -9.90151 -9.90128 -6.46219 -4.67914 -4.67745 -4.67674 -0.95160 -0.89622 -0.89377 -0.88178 -0.81873 -0.72770 -0.69089 -0.65752 -0.60649 -0.57692 -0.57323 -0.56917 -0.56242 -0.52006 -0.48335 -0.48164 -0.47703 -0.44160 -0.43813 -0.42851 -0.41613 -0.39134 -0.37291 -0.36646 -0.34911 -0.34351 -0.34197 -0.33724 -0.33275 -0.32692 -0.31969 -0.31008 -0.28331 -0.26741 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22.63925 22.74795 31.45256 31.48336 31.51157 31.56780 41.54944 166.69449 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 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 -76.48595 -18.73599 -14.02152 -14.02071 -14.01839 -13.99145 -9.97769 -9.94615 -9.94592 -9.94210 -9.94161 -9.93074 -9.91337 -9.90151 -9.90128 -6.46219 -4.67914 -4.67745 -4.67674 -0.95160 -0.89622 -0.89377 -0.88178 -0.81873 -0.72770 -0.69089 -0.65752 -0.60649 -0.57692 -0.57323 -0.56917 -0.56242 -0.52006 -0.48335 -0.48164 -0.47703 -0.44160 -0.43813 -0.42851 -0.41613 -0.39134 -0.37291 -0.36646 -0.34911 -0.34351 -0.34197 -0.33724 -0.33275 -0.32692 -0.31969 -0.31008 -0.28331 -0.26741 -0.26036 -0.24914 -0.21616 -0.21469 -0.20510 -0.19472 -0.04997 -0.03465 0.00042 0.01667 0.02232 0.04743 0.05595 0.06339 0.08309 0.08854 0.09583 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H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74220 1.22738 0.95323 1.02749 1.02054 0.27285 1.82988 1.83119 1.83318 0.16553 0.16532 0.16481 0.57062 0.58267 0.59451 0.32832 0.28364 0.16859 1.13251 0.85918 0.95056 1.01578 1.18738 1.17415 1.03974 0.46500 0.45394 0.34385 1.15973 0.83040 0.85484 0.89036 1.04137 0.89989 1.00162 0.33689 0.13211 0.27807 1.15976 0.83035 0.85921 0.88909 0.99725 0.89891 1.04137 0.26305 0.12207 0.34976 1.15925 0.83103 0.80907 0.87618 0.94797 1.12428 1.01281 0.18640 0.45730 0.32262 1.15972 0.83039 0.88428 0.73425 0.94480 0.88109 1.11007 -0.05571 0.29789 0.29039 1.17430 0.81434 0.75260 0.59118 0.96961 0.78027 0.89224 0.22940 0.06593 0.12273 1.17430 0.81434 0.75220 0.58863 0.95582 0.83385 0.85153 0.20522 0.11663 0.09519 1.17430 0.81435 0.75361 0.58645 0.82169 0.86422 0.95411 0.09187 0.12947 0.19110 1.17430 0.81435 0.75264 0.59155 0.86785 0.81045 0.96389 0.12035 0.08140 0.20860 1.17443 0.81417 0.77502 0.27693 0.82194 0.80567 0.90995 -0.11110 0.20085 0.13046 1.17431 0.81415 0.75275 0.50775 0.94878 0.79543 0.90163 0.06068 0.22610 0.09793 1.17442 0.81413 0.76084 0.50026 0.92794 0.74891 0.93404 -0.03157 0.22648 0.12802 1.17443 0.81419 0.76899 0.48862 0.88102 0.76675 0.93810 0.13073 0.21721 0.16376 1.17434 0.81420 0.75360 0.49891 0.94339 0.79040 0.90438 0.13353 0.23208 -0.05019 0.51412 0.24684 0.50879 0.22633 0.50817 0.22460 0.51453 0.24811 0.51404 0.24763 0.50906 0.22921 0.50883 0.22615 0.51372 0.24777 0.47147 0.17783 0.50352 0.19682 0.51736 0.24469 0.51658 0.24612 0.51808 0.24878 -1.8791 -0.6411 -0.2219 1.9978 -80.9525 -91.1918 -96.4196 1.0251 -5.2086 3.4187 8.5688 -1.6705 -6.8983 1.0251 -5.2086 3.4187 63.0424 -20.8307 6.8581 -13.8052 -13.5845 -9.3639 12.3332 -15.5412 13.8686 -11.1180 -3102.4137 -986.6278 -661.6586 172.5100 108.1247 179.7558 -112.7498 63.3116 -108.7990 -754.6450 -635.7576 -295.2097 -34.1320 24.2593 69.2490 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 0 211.0962609999999 AuxInfo=1/0/N:13,15,12,14,7,8,9,10,11,6,5,3,4,2,1/E:(5,6,7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,14.1,15.4/rA:28P4O1NNNN2CCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s3;s3s7;s4;s4s9;s5s6;s11;s12;s6;s13s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.611026 0.000000 1.792476 2.885493 0.000000 1.780405 2.914271 2.753633 0.000000 1.735850 2.823701 2.793505 2.687417 0.000000 4.003724 4.707960 4.806477 4.896391 2.319375 0.000000 2.823675 3.346447 1.520397 4.184864 3.562700 5.127818 0.000000 2.833564 3.246493 1.522717 3.752504 4.152996 6.127139 1.515401 0.000000 2.835914 3.442701 3.498530 1.515963 4.126324 6.372203 4.863698 3.965719 0.000000 2.819692 3.288882 4.118120 1.517802 3.662286 5.670488 5.446234 4.880350 1.517837 0.000000 2.845637 3.358245 3.859206 4.009271 1.409418 1.367979 4.187067 5.065082 5.393343 4.756277 0.000000 3.306252 3.110760 4.399027 4.731495 2.498435 2.455233 4.406641 5.279665 5.911091 5.262519 1.424543 0.000000 4.711035 4.427667 5.702893 6.102086 3.746202 2.826326 5.522845 6.535944 7.298269 6.564753 2.423537 1.408280 0.000000 5.171665 5.611162 5.975860 6.179941 3.579598 1.363269 6.071204 7.190387 7.624044 6.844416 2.339927 2.783566 2.422734 0.000000 5.513613 5.552401 6.404346 6.744506 4.185848 2.443055 6.285468 7.416529 8.080684 7.284240 2.780419 2.448397 1.417162 1.411376 0.000000 3.696013 4.395723 2.199012 4.922366 4.121695 5.387383 1.093617 2.272105 5.667766 6.293098 4.675184 5.029708 6.017309 6.283131 6.599554 0.000000 2.918413 2.990786 2.259253 4.555671 3.524540 4.856527 1.097252 2.238104 5.288508 5.652356 3.818540 3.710215 4.726415 5.628388 5.617283 1.856088 0.000000 2.922025 2.790260 2.254459 3.870506 4.457370 6.487543 2.235823 1.097522 3.841771 4.707316 5.284638 5.260185 6.516045 7.491561 7.555787 3.165149 2.507451 0.000000 3.710422 4.265274 2.202716 4.280331 4.986468 6.961108 2.271184 1.093749 4.295496 5.434630 5.991229 6.317205 7.570259 8.069495 8.385828 2.615960 3.164069 1.861687 0.000000 3.708528 4.492608 4.042096 2.198551 4.862312 7.061957 5.463069 4.482187 1.093586 2.274533 6.203365 6.856762 8.243716 8.364544 8.938962 6.137788 6.042601 4.503488 4.565997 0.000000 2.949634 3.125680 3.468988 2.255514 4.521512 6.813431 4.614431 3.522950 1.097260 2.239719 5.691106 5.980697 7.366935 8.003592 8.299765 5.508928 4.967059 3.146919 3.876389 1.855167 0.000000 2.907783 2.824646 4.442133 2.247757 3.783731 5.675585 5.575288 5.070653 2.242672 1.097178 4.636950 4.856813 6.100248 6.717385 6.954366 6.522837 5.576541 4.699447 5.769953 3.171195 2.516204 0.000000 3.686385 4.289467 4.946615 2.198831 4.171150 5.939934 6.340100 5.834382 2.272522 1.093445 5.226959 5.874841 7.100620 7.106195 7.667607 7.110694 6.586006 5.748396 6.321262 2.617642 3.164802 1.859606 0.000000 2.383524 3.721361 3.108564 2.756973 1.025855 2.381831 4.045830 4.599518 4.269089 3.831644 2.048653 3.365556 4.471263 3.743744 4.639600 4.419500 4.219948 5.062668 5.273709 4.810562 4.860670 4.196515 4.124942 0.000000 2.946111 2.273139 4.113512 4.463971 2.766542 3.432491 4.090907 4.750666 5.431224 4.882741 2.189909 1.093889 2.194863 3.876287 3.453435 4.891489 3.315136 4.534630 5.831410 6.446417 5.328628 4.344896 5.639218 3.766216 0.000000 5.371461 4.782609 6.361410 6.828079 4.654885 3.921874 6.037145 7.001529 7.899535 7.180384 3.422383 2.168567 1.095575 3.424882 2.186153 6.582137 5.115686 6.847389 8.064759 8.899264 7.845212 6.585471 7.777887 5.461014 2.529292 0.000000 6.076119 6.642794 6.786283 6.942273 4.404090 2.084723 6.909785 8.062370 8.423756 7.625844 3.310430 3.878773 3.430912 1.096068 2.189080 7.004973 6.546340 8.443006 8.881407 9.088271 8.885419 7.580279 7.777712 4.358239 4.970754 4.354471 0.000000 6.595028 6.555264 7.455361 7.830861 5.277477 3.422226 7.245209 8.422639 9.158359 8.327791 3.873579 3.448967 2.197608 2.180981 1.093759 7.508146 6.528745 8.546155 9.393245 10.024201 9.362829 7.957536 8.685004 5.699012 4.376171 2.544620 2.533376 0.000000 0.9407136 0.3326157 0.2908629 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= 180 180 180 181 181 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6631 LenP2D= 21537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.74D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -984.781983982617 -984.560022860418 0.221961122199 -984.974071963942 -0.414049103523 -985.137818127146 -0.163746163205 -985.170524163422 -0.032706036275 -985.173500506550 -0.002976343128 -985.174070843070 -0.000570336520 -985.174191715126 -0.000120872056 -985.174205943774 -0.000014228649 -985.174410483039 -0.000204539265 -985.174404599101 0.000005883938 -985.174411879745 -0.000007280644 -985.174411879288 0.000000000457 -985.174411944105 -0.000000064817 -985.174411947547 -0.000000003442 -985.174411947857 -0.000000000309 -985.174411947911 -0.000000000055 -985.174411947946 -0.000000000035 -985.174411948 18 9.817078913222e+02 -4.553184345266e+03 1.465773712459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.39294230e-01 -2.52215049e-01 -8.73178332e-02 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 15 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017025972 -0.045350834 0.095369704 0.019947662 0.044290299 -0.103383321 -0.000510998 0.000326324 0.003950001 -0.000319444 -0.002553728 0.001024071 0.006846406 0.006067432 0.008219577 -0.011209524 -0.000487091 -0.000401892 -0.006170974 -0.015701942 0.004127239 -0.012909568 -0.005080407 -0.009714369 -0.011647996 0.005648183 0.011728447 0.000746734 0.018818497 0.003836002 0.005164370 -0.011896374 0.013533967 -0.013473816 0.003196400 -0.007956246 0.005078681 0.002956513 -0.007590319 0.001467411 -0.001113869 0.005371318 0.009462872 -0.000737061 0.001791096 -0.002847484 0.002341415 -0.000684888 0.004621822 0.007404946 -0.003754397 0.007899754 0.001601362 0.003973692 -0.000742889 -0.000654974 0.003676940 0.003628518 0.001614873 0.000058819 0.004254619 -0.002305226 -0.007669445 -0.001814313 -0.008424409 -0.002916818 0.000052030 -0.002403287 0.002923194 0.002214218 0.003552254 -0.014989245 0.000550113 -0.001688438 0.003382760 0.000216636 0.000714784 -0.002906969 0.000033158 0.000147998 -0.000436174 0.006487974 -0.000283640 -0.000562745 0.103383321 0.018120280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -985.201396233439 -985.201413761260 -0.000017527821 -985.201412381947 0.000001379313 -985.201414012528 -0.000001630581 -985.201414045549 -0.000000033021 -985.201414058250 -0.000000012701 -985.201414058459 -0.000000000209 -985.201414058529 -0.000000000070 -985.201414058500 0.000000000029 -985.201414059 9 9.811199945374e+02 -4.526939097026e+03 1.452969274131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 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 -76.488631 -18.738557 -14.028560 -14.025934 -14.024883 -13.993715 -9.982135 -9.950068 -9.947228 -9.946947 -9.946584 -9.934169 -9.919422 -9.906288 -9.905716 -6.459822 -4.676263 -4.675951 -4.675089 -0.921323 -0.890696 -0.885730 -0.865218 -0.819528 -0.725777 -0.694054 -0.657309 -0.603964 -0.579804 -0.573690 -0.570213 -0.565939 -0.523109 -0.485083 -0.480081 -0.478027 -0.448835 -0.436240 -0.432664 -0.417626 -0.391583 -0.372546 -0.366046 -0.352386 -0.350087 -0.349765 -0.338656 -0.333314 -0.328289 -0.318214 -0.305850 -0.284922 -0.257841 -0.250707 -0.247799 -0.222068 -0.210458 -0.208181 -0.198060 -0.054127 -0.036858 -0.022116 0.016264 0.027658 0.032252 0.043246 0.054737 0.076672 0.081452 0.094091 0.097945 0.105310 0.111214 0.118492 0.122686 0.130080 0.135196 0.141570 0.164769 0.174786 0.182182 0.189582 0.198720 0.202853 0.206490 0.216435 0.235237 0.239612 0.243438 0.262173 0.263411 0.268299 0.278031 0.278968 0.281796 0.289091 0.303362 0.313377 0.328110 0.333560 0.344692 0.347371 0.355579 0.361082 0.363580 0.376031 0.381207 0.387572 0.395647 0.396700 0.406301 0.420014 0.426278 0.444981 0.458465 0.470759 0.492907 0.496370 0.519895 0.538077 0.554770 0.587819 0.590431 0.602019 0.604547 0.618484 0.642649 0.646858 0.671439 0.676374 0.733270 0.762559 0.766330 0.793554 0.799399 0.809017 0.825017 0.856553 0.875551 0.888666 0.901059 0.907371 0.913112 0.930977 0.958126 0.995743 1.000513 1.014556 1.038142 1.077119 1.089832 1.101333 1.122074 1.194226 1.203484 1.214818 1.223451 1.240051 1.293621 1.324057 1.371809 1.379946 1.438449 1.519806 1.656143 4.721219 4.742224 4.805820 6.315827 22.306536 22.433014 22.442051 22.492024 22.546324 22.576245 22.579270 22.630078 22.732692 31.457126 31.479542 31.492564 31.564565 41.524022 166.693298 106.132943 29.119222 22.046771 22.046899 22.044663 22.046121 15.957992 15.957771 15.957471 15.957901 15.957180 15.956293 15.956270 15.955571 15.954547 15.606393 14.669586 14.672363 14.674625 1.960774 1.760205 1.837229 2.462600 2.042950 1.696921 1.823433 1.858395 1.793197 1.527239 1.438368 1.409929 1.657385 1.686727 1.369743 1.302225 1.265681 1.092654 1.218201 1.348693 1.600754 1.300137 1.517818 1.830598 1.093000 1.366323 1.129910 1.549656 1.433123 1.540268 1.579070 1.584679 1.329966 1.809412 1.476972 1.913285 1.958859 1.929614 1.865387 1.528035 1.569365 1.647223 2.915211 2.223988 2.032005 2.066297 1.534842 1.709616 1.554744 1.465467 1.660000 1.837104 1.219802 1.445366 1.306513 1.352686 1.484447 1.259840 1.258028 1.592605 1.587843 1.442269 1.331703 1.189679 1.129023 1.095473 1.496497 1.440356 1.333386 1.615139 1.583602 1.586229 1.329328 1.191875 1.401102 1.178333 1.662843 1.353128 1.609476 1.750849 1.630280 2.051843 2.076631 1.999579 2.200730 1.801836 2.372586 1.875362 1.808765 2.109773 1.645712 1.929049 2.127329 1.838601 2.183002 2.345851 2.365315 2.292429 2.200301 2.256942 2.308999 2.482545 2.238170 2.231726 2.241094 2.528061 2.107723 2.230192 2.282288 2.221381 2.592469 2.483524 2.369536 2.743113 2.609392 2.687401 2.586075 2.629260 2.786542 2.526573 2.662097 2.930205 2.797826 2.795093 2.868153 2.750524 2.882505 2.852723 2.864771 2.844234 2.722763 2.657345 2.628006 2.652818 2.605943 2.588547 2.786520 2.877400 2.717155 3.344509 3.993806 3.346735 3.729502 3.033560 4.076574 5.041696 11.488005 11.517332 11.487928 25.526656 57.407429 57.410866 57.409958 57.407379 57.399085 57.378571 57.378758 57.393468 57.385300 80.072929 80.071599 80.074053 80.071451 105.845399 431.527208 9.811199945374D+02 PT3815S Mon Mar 5 16:27:26 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O N N N N C C C C C C C C C H H H H H H H H H H H H H 1.238036 -0.622086 -0.425282 -0.410821 -0.726908 -0.077172 -0.392612 -0.387702 -0.381186 -0.385377 0.201699 -0.279515 -0.183470 -0.343814 -0.194645 0.239043 0.264873 0.267229 0.237363 0.238336 0.261724 0.265026 0.238506 0.350709 0.299652 0.237952 0.237302 0.233140 0.00000 -13.99371 -9.98213 -9.95007 -9.94723 -9.94695 -9.94658 -9.93417 -9.91942 -9.90629 -9.90572 -6.45982 -4.67626 -4.67595 -4.67509 -0.92132 -0.89070 -0.88573 -0.86522 -0.81953 -0.72578 -0.69405 -0.65731 -0.60396 -0.57980 -0.57369 -0.57021 -0.56594 -0.52311 -0.48508 -0.48008 -0.47803 -0.44884 -0.43624 -0.43266 -0.41763 -0.39158 -0.37255 -0.36605 -0.35239 -0.35009 -0.34977 -0.33866 -0.33331 -0.32829 -0.31821 -0.30585 -0.28492 -0.25784 -0.25071 -0.24780 -0.22207 -0.21046 -0.20818 -0.19806 -0.05413 -0.03686 -0.02212 0.01626 0.02766 0.03225 0.04325 0.05474 0.07667 0.08145 0.09409 0.09794 0.10531 0.11121 0.11849 0.12269 0.13008 0.13520 0.14157 0.16477 0.17479 0.18218 0.18958 0.19872 0.20285 0.20649 0.21644 0.23524 0.23961 0.24344 0.26217 0.26341 0.26830 0.27803 0.27897 0.28180 0.28909 0.30336 0.31338 0.32811 0.33356 0.34469 0.34737 0.35558 0.36108 0.36358 0.37603 0.38121 0.38757 0.39565 0.39670 0.40630 0.42001 0.42628 0.44498 0.45847 0.47076 0.49291 0.49637 0.51990 0.53808 0.55477 0.58782 0.59043 0.60202 0.60455 0.61848 0.64265 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74224 1.22733 0.95416 1.02659 1.02229 0.31781 1.82864 1.83062 1.83083 0.16607 0.16553 0.16465 0.54782 0.57146 0.58157 0.30254 0.32149 0.20496 1.13270 0.85908 0.95899 1.01595 1.19258 1.15558 0.96715 0.48917 0.48623 0.36831 1.15994 0.83018 0.87158 0.91804 0.92515 0.89964 1.05264 0.20070 0.18818 0.33619 1.15989 0.83024 0.86782 0.91476 0.92133 0.89141 1.07897 0.19654 0.12233 0.42669 1.15913 0.83116 0.80077 0.85916 0.94816 1.19097 0.98369 0.19406 0.51808 0.29253 1.15971 0.83039 0.88397 0.73418 0.93231 0.87149 1.13413 -0.04574 0.27360 0.30313 1.17433 0.81431 0.75334 0.60090 0.89886 0.86649 0.86622 0.13495 0.14049 0.13187 1.17433 0.81432 0.75335 0.60422 0.86416 0.90395 0.86400 0.09810 0.17837 0.14235 1.17433 0.81433 0.75369 0.59795 0.82541 0.83079 0.97592 0.06676 0.12021 0.21365 1.17433 0.81431 0.75327 0.60328 0.87679 0.77160 0.98292 0.11080 0.07304 0.23782 1.17443 0.81422 0.77713 0.25088 0.82280 0.79686 0.91792 -0.08523 0.17177 0.13668 1.17433 0.81418 0.75162 0.51982 0.93534 0.80035 0.89982 0.09784 0.23548 0.08799 1.17445 0.81415 0.76101 0.51281 0.90661 0.74476 0.94022 -0.01779 0.21164 0.12838 1.17444 0.81421 0.76924 0.49083 0.87370 0.76426 0.93866 0.13317 0.21809 0.15737 1.17437 0.81423 0.75272 0.51090 0.92572 0.79255 0.90411 0.13279 0.23903 -0.05070 0.51312 0.23244 0.50974 0.23277 0.50804 0.22773 0.51352 0.23433 0.51315 0.23372 0.51071 0.24310 0.50779 0.22251 0.51347 0.23101 0.47625 0.15444 0.50425 0.19019 0.51510 0.24989 0.51665 0.24616 0.51375 0.25645 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 P O N N N N C C C C C C C C C H H H H H H H H H H H H H 1.193410 -0.625740 -0.382239 -0.409965 -0.777727 -0.077168 -0.381751 -0.397140 -0.373056 -0.398161 0.222528 -0.316765 -0.176232 -0.333980 -0.195705 0.254436 0.257488 0.264225 0.252151 0.253128 0.246189 0.269699 0.255516 0.369307 0.305556 0.235005 0.237188 0.229806 0.00000 -6.78007281e-01 -2.06804003e-02 -3.71423535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7233 -0.0526 -0.9441 1.9657 -79.0734 -89.7264 -99.8932 -3.0653 -4.0471 6.9400 10.4909 -0.1620 -10.3289 -3.0653 -4.0471 6.9400 37.7640 -21.5486 -14.1472 -11.3449 -17.2737 -18.0625 26.5975 -9.9245 8.5108 -12.7016 -3118.3267 -1046.8839 -648.8462 173.5575 98.0437 280.1337 -118.7896 87.1576 -135.5370 -763.7432 -683.5198 -295.5580 -26.0029 27.4517 78.9792 0 -985.2014141 4.607E-9 2.328E-5 7.7997345,-0.1204613,-7.6792732,-2.2789667,-3.0089191,5.1597248 C01 [X(C9H13N4O1P1)] -0.6780073 -0.0206804 -0.3714235 @ -0.000016148 -0.000043645 -0.000080494 0.000008205 -0.000003060 0.000027595 0.000029729 0.000003657 -0.000092967 -0.000004946 -0.000019535 0.000097009 -0.000006216 0.000021947 0.000024187 0.000002517 0.000005326 -0.000006196 -0.000001413 0.000018095 0.000051742 -0.000011591 -0.000031748 0.000047785 -0.000036855 0.000024563 -0.000028803 -0.000012135 0.000033836 -0.000039668 0.000015020 -0.000019413 -0.000011736 -0.000011712 0.000018625 0.000008728 0.000010870 -0.000003963 -0.000000025 -0.000003282 0.000008096 0.000009735 -0.000000381 0.000007773 -0.000004990 0.000011067 -0.000008151 0.000008921 0.000004060 -0.000009956 0.000007764 0.000009834 -0.000010623 0.000004911 0.000002066 -0.000000509 0.000002392 0.000002888 -0.000000734 -0.000002619 0.000003289 -0.000012703 -0.000005423 -0.000005072 -0.000002770 -0.000008466 -0.000002598 -0.000001674 -0.000007248 0.000009672 0.000009288 -0.000002246 -0.000002005 -0.000007362 -0.000002688 -0.000003983 -0.000000103 -0.000001287 0.000005898 0.000015491 0.000000311 0.000003223 0.000009254 0.000003776 211.0962609999999 AuxInfo=1/0/N:13,15,12,14,7,8,9,10,11,6,5,3,4,2,1/E:(5,6,7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,14.1,15.4/rA:28P4O1NNNN2CCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s3;s3s7;s4;s4s9;s5s6;s11;s12;s6;s13s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000265076 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H13N4OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.0962609999999 0 1 AuxInfo=1/0/N:13,15,12,14,7,8,9,10,11,6,5,3,4,2,1/E:(5,6,7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,14.1,15.4/rA:28P4O1NNNN2CCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s3;s3s7;s4;s4s9;s5s6;s11;s12;s6;s13s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28562.inp" -scrdir="/scratch/" chk=000265076-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265076 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 31 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000188 0.000056 0.104395 0.032702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.060913e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1107.6483770788 184 424 184 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 211.0962609999999 AuxInfo=1/0/N:13,15,12,14,7,8,9,10,11,6,5,3,4,2,1/E:(5,6,7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,14.1,15.4/rA:28P4O1NNNN2CCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s3;s3s7;s4;s4s9;s5s6;s11;s12;s6;s13s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.611026 0.000000 1.792476 2.885494 0.000000 1.780405 2.914271 2.753633 0.000000 1.735850 2.823701 2.793505 2.687417 0.000000 4.003724 4.707960 4.806477 4.896391 2.319375 0.000000 2.823675 3.346447 1.520397 4.184864 3.562701 5.127818 0.000000 2.833564 3.246493 1.522717 3.752504 4.152996 6.127139 1.515401 0.000000 2.835914 3.442701 3.498530 1.515964 4.126325 6.372204 4.863698 3.965719 0.000000 2.819692 3.288882 4.118120 1.517802 3.662287 5.670489 5.446235 4.880351 1.517837 0.000000 2.845638 3.358245 3.859206 4.009271 1.409418 1.367980 4.187067 5.065082 5.393344 4.756278 0.000000 3.306253 3.110760 4.399028 4.731494 2.498434 2.455233 4.406641 5.279666 5.911091 5.262520 1.424543 0.000000 4.711035 4.427667 5.702893 6.102086 3.746201 2.826326 5.522844 6.535944 7.298269 6.564754 2.423536 1.408280 0.000000 5.171665 5.611163 5.975860 6.179941 3.579598 1.363269 6.071204 7.190387 7.624044 6.844416 2.339927 2.783566 2.422733 0.000000 5.513614 5.552401 6.404346 6.744506 4.185848 2.443055 6.285468 7.416530 8.080684 7.284241 2.780418 2.448397 1.417162 1.411375 0.000000 3.696013 4.395723 2.199012 4.922366 4.121696 5.387384 1.093617 2.272105 5.667766 6.293099 4.675185 5.029709 6.017309 6.283132 6.599555 0.000000 2.918413 2.990786 2.259252 4.555670 3.524540 4.856527 1.097251 2.238104 5.288507 5.652356 3.818540 3.710215 4.726414 5.628388 5.617284 1.856088 0.000000 2.922025 2.790261 2.254459 3.870506 4.457371 6.487544 2.235823 1.097523 3.841771 4.707316 5.284638 5.260185 6.516045 7.491561 7.555787 3.165149 2.507451 0.000000 3.710422 4.265275 2.202716 4.280331 4.986469 6.961109 2.271184 1.093749 4.295496 5.434631 5.991230 6.317206 7.570259 8.069495 8.385829 2.615960 3.164069 1.861687 0.000000 3.708527 4.492608 4.042097 2.198551 4.862312 7.061957 5.463070 4.482187 1.093586 2.274533 6.203366 6.856762 8.243716 8.364544 8.938962 6.137788 6.042601 4.503488 4.565997 0.000000 2.949633 3.125679 3.468988 2.255514 4.521512 6.813431 4.614431 3.522949 1.097260 2.239719 5.691106 5.980697 7.366935 8.003591 8.299764 5.508928 4.967059 3.146919 3.876389 1.855168 0.000000 2.907783 2.824646 4.442134 2.247757 3.783731 5.675586 5.575289 5.070654 2.242672 1.097178 4.636951 4.856813 6.100248 6.717385 6.954367 6.522838 5.576541 4.699448 5.769953 3.171195 2.516204 0.000000 3.686384 4.289467 4.946615 2.198831 4.171149 5.939933 6.340100 5.834382 2.272522 1.093444 5.226959 5.874840 7.100619 7.106194 7.667607 7.110693 6.586006 5.748396 6.321262 2.617641 3.164802 1.859606 0.000000 2.383524 3.721361 3.108563 2.756973 1.025855 2.381831 4.045830 4.599518 4.269089 3.831645 2.048653 3.365556 4.471262 3.743745 4.639600 4.419500 4.219947 5.062668 5.273709 4.810562 4.860670 4.196515 4.124941 0.000000 2.946111 2.273140 4.113512 4.463970 2.766542 3.432491 4.090906 4.750666 5.431224 4.882742 2.189908 1.093890 2.194863 3.876287 3.453435 4.891489 3.315135 4.534630 5.831410 6.446417 5.328628 4.344897 5.639218 3.766216 0.000000 5.371461 4.782610 6.361410 6.828078 4.654884 3.921875 6.037145 7.001530 7.899536 7.180384 3.422383 2.168567 1.095576 3.424882 2.186153 6.582138 5.115686 6.847389 8.064759 8.899264 7.845212 6.585471 7.777887 5.461014 2.529292 0.000000 6.076119 6.642794 6.786283 6.942273 4.404089 2.084723 6.909785 8.062370 8.423756 7.625844 3.310429 3.878772 3.430911 1.096068 2.189079 7.004973 6.546340 8.443007 8.881407 9.088271 8.885418 7.580279 7.777711 4.358239 4.970754 4.354471 0.000000 6.595028 6.555264 7.455360 7.830860 5.277477 3.422226 7.245209 8.422640 9.158360 8.327792 3.873579 3.448966 2.197607 2.180980 1.093759 7.508147 6.528745 8.546156 9.393246 10.024201 9.362829 7.957537 8.685003 5.699012 4.376171 2.544620 2.533376 0.000000 C9H13N4OP 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 0 211.0962609999999 AuxInfo=1/0/N:13,15,12,14,7,8,9,10,11,6,5,3,4,2,1/E:(5,6,7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,14.1,15.4/rA:28P4O1NNNN2CCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s3;s3s7;s4;s4s9;s5s6;s11;s12;s6;s13s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9407136 0.3326157 0.2908629 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= 7260 NPrTT= 36399 LenC2= 6631 LenP2D= 21537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.74D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -984.810678243809 -984.416041260966 0.394636982843 -984.940224852108 -0.524183591142 -985.144891411814 -0.204666559707 -985.188569679136 -0.043678267321 -985.199514658086 -0.010944978951 -985.201059568836 -0.001544910749 -985.201253769675 -0.000194200840 -985.201294039023 -0.000040269348 -985.201300724250 -0.000006685227 -985.201304222697 -0.000003498446 -985.201437116213 -0.000132893516 -985.201436965568 0.000000150645 -985.201437317538 -0.000000351970 -985.201437416747 -0.000000099209 -985.201437456604 -0.000000039857 -985.201437458278 -0.000000001673 -985.201437458408 -0.000000000130 -985.201437458422 -0.000000000015 -985.201437458426 -0.000000000004 -985.201437458 20 9.811199495501e+02 -4.526938937813e+03 1.452969173725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022808. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 3.21D+02 1.02D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 7.21D+01 2.02D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 3.52D-01 5.41D-02. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 1.16D-04 1.05D-03. 62 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 1.66D-08 1.58D-05. 9 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 1.31D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 3.26D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.844 2.217 122.304 2.520 6.627 121.416 331.922 3.800 190.314 8.323 29.121 277.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1357.200S Mon Mar 5 16:33:11 2018 -76.48863 -18.73855 -14.02857 -14.02594 -14.02489 -13.99371 -9.98213 -9.95007 -9.94723 -9.94695 -9.94658 -9.93417 -9.91942 -9.90629 -9.90572 -6.45982 -4.67626 -4.67595 -4.67509 -0.92132 -0.89070 -0.88573 -0.86522 -0.81953 -0.72578 -0.69405 -0.65731 -0.60397 -0.57980 -0.57369 -0.57021 -0.56594 -0.52311 -0.48508 -0.48008 -0.47803 -0.44884 -0.43624 -0.43266 -0.41763 -0.39158 -0.37254 -0.36604 -0.35239 -0.35009 -0.34976 -0.33866 -0.33331 -0.32829 -0.31822 -0.30585 -0.28492 -0.25784 -0.25071 -0.24780 -0.22207 -0.21046 -0.20818 -0.19806 -0.05413 -0.03686 -0.02212 0.01627 0.02765 0.03225 0.04324 0.05472 0.07666 0.08146 0.09409 0.09794 0.10530 0.11121 0.11850 0.12269 0.13008 0.13519 0.14158 0.16479 0.17478 0.18218 0.18957 0.19872 0.20286 0.20647 0.21644 0.23522 0.23963 0.24344 0.26218 0.26339 0.26830 0.27802 0.27897 0.28181 0.28910 0.30335 0.31338 0.32812 0.33355 0.34470 0.34735 0.35560 0.36108 0.36358 0.37602 0.38121 0.38757 0.39565 0.39668 0.40629 0.42001 0.42631 0.44497 0.45847 0.47076 0.49294 0.49637 0.51991 0.53808 0.55478 0.58782 0.59046 0.60204 0.60456 0.61850 0.64266 0.64687 0.67145 0.67638 0.73324 0.76252 0.76632 0.79354 0.79940 0.80901 0.82501 0.85657 0.87552 0.88869 0.90105 0.90736 0.91311 0.93096 0.95813 0.99575 1.00053 1.01456 1.03814 1.07713 1.08984 1.10133 1.12206 1.19424 1.20346 1.21482 1.22345 1.24004 1.29361 1.32405 1.37180 1.37995 1.43849 1.51975 1.65613 4.72123 4.74224 4.80580 6.31583 22.30653 22.43302 22.44205 22.49202 22.54632 22.57625 22.57927 22.63008 22.73269 31.45712 31.47954 31.49256 31.56456 41.52402 166.69330 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 P O N N N N C C C C C C C C C H H H H H H H H H H H H H 1.193452 -0.625724 -0.382272 -0.409937 -0.777835 -0.077176 -0.381942 -0.396944 -0.373271 -0.398097 0.222573 -0.316589 -0.176270 -0.333960 -0.195717 0.254449 0.257516 0.264202 0.252099 0.253188 0.246253 0.269703 0.255513 0.369322 0.305456 0.235018 0.237179 0.229812 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 P O N N N N C C C C C C C C C 1.193452 -0.625724 -0.382272 -0.409937 -0.408514 -0.077176 0.130022 0.119358 0.126170 0.127120 0.222573 -0.011132 0.058747 -0.096782 0.034095 0.00000 -6.17960405e-01 3.38457532e-01 3.18762648e-01 2.03844156e+02 2.21713740e+00 1.22303636e+02 2.52006983e+00 6.62661747e+00 1.21416124e+02 -5.3006 -0.0012 -0.0007 -0.0002 4.0623 12.7413 13.3958 44.6833 48.9271 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9774 44.6569 48.8880 58.5666 96.6850 124.4692 139.5986 178.7454 181.7774 220.0661 253.7203 275.2043 302.6381 340.3831 387.1953 410.3033 446.2249 499.8960 544.6253 579.6325 598.0713 630.3380 662.6882 749.8977 761.1752 784.5313 785.2768 801.9006 809.0067 812.2845 881.7973 892.0477 897.3867 904.4972 951.9675 954.6268 993.8907 999.1467 999.7857 1000.7372 1044.4742 1070.5926 1078.9140 1085.8083 1113.5176 1120.9160 1123.6551 1125.6354 1150.7986 1154.4771 1168.8228 1233.3028 1236.3323 1244.4890 1308.1951 1333.7747 1382.2124 1429.0295 1448.7129 1450.2983 1463.3999 1466.3596 1470.2004 1566.0287 1591.2825 3074.7972 3077.0758 3081.6207 3083.7629 3130.6223 3139.9240 3158.7340 3174.0723 3185.2286 3186.7892 3201.8141 3203.7749 3514.5227 4.3107 4.1679 3.4515 3.1235 4.4782 2.7769 4.4845 5.8147 4.8921 4.3264 5.6204 6.1699 3.7862 4.5931 5.4631 3.5714 5.8998 2.2692 7.8935 5.4305 4.5557 6.3447 1.8513 1.9930 6.3192 2.7893 3.7376 7.1182 1.1318 1.1295 4.1724 4.0198 1.3908 4.4776 1.4475 6.5286 1.0723 1.2014 1.2312 6.1213 2.3285 1.2605 1.2641 1.6362 1.3166 1.3176 1.2859 1.3026 1.3913 1.3858 1.0980 2.8149 1.9643 2.9382 1.7882 5.1262 1.7088 2.1996 1.0776 1.0754 1.1818 1.3804 1.8262 5.5786 5.7885 1.0496 1.0493 1.0604 1.0611 1.0882 1.0900 1.0958 1.1010 1.1176 1.1177 1.1175 1.1175 1.0745 0.0004 0.0049 0.0049 0.0063 0.0247 0.0253 0.0515 0.1095 0.0952 0.1234 0.2132 0.2753 0.2043 0.3135 0.4826 0.3542 0.6921 0.3341 1.3795 1.0750 0.9601 1.4853 0.4790 0.6603 2.1572 1.0115 1.3580 2.6969 0.4365 0.4391 1.9115 1.8847 0.6599 2.1583 0.7729 3.5054 0.6241 0.7066 0.7251 3.6119 1.4966 0.8512 0.8670 1.1366 0.9618 0.9754 0.9566 0.9724 1.0856 1.0882 0.8838 2.5227 1.7690 2.6811 1.8031 5.3730 1.9234 2.6466 1.3325 1.3327 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