Gaussian 09 GINC-KIMIK2124 CBGUSER 000029271 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:8,10,12,9,6,7,13,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s6;s7;s7;s2s9;s10;s3s11s12;s5;s6;s8;s8;s8;s9;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15891.inp" -scrdir="/scratch/" chk=000029271.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029271 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 5 24 11 25 13 26 6 21 22 6 7 14 8 15 9 10 16 17 18 11 19 12 20 13 13 23 1.4303 0.9727 1.3622 0.9726 1.3622 0.973 1.4683 1.0185 1.0195 1.5453 1.5137 1.0978 1.5299 1.0961 1.3837 1.3839 1.0959 1.0951 1.0958 1.395 1.0867 1.3947 1.0858 1.3949 1.3949 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 13 6 6 21 1 1 1 6 6 7 4 4 4 5 5 8 5 5 9 6 6 6 16 16 17 7 7 11 7 7 12 2 2 9 10 10 13 3 3 11 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 25 26 21 22 22 6 7 14 7 14 14 5 8 15 8 15 15 9 10 10 16 17 18 17 18 18 11 19 19 12 20 20 9 13 13 13 23 23 11 12 12 108.1333 109.0378 108.3243 110.289 109.847 106.304 109.92 106.7731 106.6057 113.7399 109.2497 110.2908 109.6221 107.9744 108.8196 112.5871 110.656 107.0619 119.1901 119.1924 121.6175 111.0114 110.7729 111.5453 107.4833 108.0008 107.8634 119.1883 120.7109 120.1009 119.1954 121.7992 119.002 119.4593 120.5444 119.9962 119.9949 119.6465 120.3584 120.5282 119.464 120.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 24 24 24 25 25 26 26 21 21 21 22 22 22 1 1 1 7 7 7 14 14 14 1 1 6 6 14 14 4 4 4 5 5 5 15 15 15 5 5 10 10 5 5 9 9 7 7 19 19 7 7 20 20 2 2 9 9 10 10 23 23 1 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 11 11 13 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 7 14 9 13 11 12 5 8 15 5 8 15 4 8 15 4 8 15 4 8 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 11 19 11 19 12 20 12 20 2 13 2 13 13 23 13 23 3 12 3 12 3 11 3 11 175.5829 51.7716 -66.1228 -0.0402 -179.9857 -0.0378 -179.98 61.6611 -175.3585 -59.481 -55.1881 67.7923 -176.3302 -177.4806 62.3111 -57.4534 -57.8306 -178.0388 62.1966 65.8705 -54.3378 -174.1023 -115.2486 64.7748 123.3319 -56.6447 0.198 -179.7786 57.7079 177.0418 -62.7935 178.8616 -61.8046 58.3602 -59.3136 60.0203 -179.815 -179.9705 0.013 0.0055 179.989 179.9736 -0.7026 -0.0024 179.3214 -179.9562 -0.0104 0.0602 -179.994 0.0042 179.8475 -179.3387 0.5046 0.0156 179.9575 -179.9296 0.0123 179.9333 -0.0092 0.0912 -179.8514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5106 LenP2D= 17607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.19D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00355 0.00409 0.00659 0.00785 0.01585 0.02132 0.02148 0.02157 0.02161 0.02164 0.02172 0.02192 0.02204 0.02235 0.02282 0.02426 0.03927 0.04827 0.05237 0.05597 0.05677 0.05705 0.06179 0.08066 0.15249 0.15676 0.15968 0.16000 0.16000 0.16006 0.16018 0.16064 0.16088 0.16307 0.17352 0.17626 0.18326 0.18766 0.21221 0.22123 0.23347 0.24400 0.24871 0.25192 0.25577 0.28317 0.29617 0.30622 0.33798 0.34068 0.34143 0.34192 0.34392 0.35118 0.35240 0.35331 0.36399 0.37626 0.42682 0.43359 0.44569 0.44901 0.46611 0.47281 0.48145 0.50023 0.51103 0.52795 0.52882 0.52941 0.55199 RFO step: Lambda=-1.23429414D-07. 1 2 3 0.00118865 0.00000118 0.00000000 0.00000122 0.00000058 0.00000058 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 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 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 2.79421 1.87252 2.67524 1.86437 2.64095 1.87741 2.78054 1.93477 1.93517 2.96520 2.87830 2.10761 2.90863 2.09308 2.68195 2.68237 2.08512 2.08130 2.09585 2.65815 2.07582 2.66843 2.06890 2.68353 2.66131 2.06743 1.89511 1.95677 1.89944 2.01399 2.00224 1.97613 1.84503 1.93996 1.91865 1.96980 1.88035 1.90827 1.97637 1.91056 1.88909 1.93124 1.85537 1.89868 2.10521 2.10203 2.07576 1.91626 1.92977 1.93165 1.91287 1.88590 1.88661 2.09328 2.09099 2.09886 2.11129 2.07890 2.09299 2.18680 1.98581 2.11057 2.09285 2.12143 2.06890 2.10164 2.09891 2.08262 2.93057 0.78747 -1.32775 0.00654 -3.13077 -0.00399 -3.14001 1.00570 -3.11367 -1.04667 -1.33920 0.82462 2.89162 -3.11044 1.02026 -1.03849 -0.98646 -3.13894 1.08550 1.12197 -1.03051 -3.08926 -2.40161 0.76041 1.81212 -1.30904 -0.28032 2.88171 1.03508 -3.13535 -1.04537 -3.05806 -0.94529 1.14469 -1.02595 1.08681 -3.10639 -3.12015 0.03270 0.00132 -3.12902 3.12178 -0.02386 0.00028 3.13782 -3.13836 -0.00134 -0.00808 3.12894 -0.00187 3.13946 -3.13938 0.00195 0.00120 3.13727 -3.13632 -0.00025 3.13792 0.00184 -0.00342 -3.13950 -0.00006 0.00002 0.00006 0.00001 0.00007 0.00005 0.00006 0.00004 0.00005 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00008 0.00001 -0.00005 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00004 -0.00005 0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00002 0.00003 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 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00003 -0.00005 0.00003 0.00008 0.00001 -0.00005 -0.00002 -0.00003 -0.00004 -0.00004 0.00008 0.00002 0.00004 -0.00002 0.00007 0.00001 -0.00001 0.00002 0.00000 0.00005 -0.00005 0.00001 0.00003 0.00004 0.00002 0.00009 0.00010 -0.00034 -0.00028 -0.00028 -0.00012 -0.00017 -0.00002 0.00046 -0.00005 -0.00001 -0.00019 0.00003 0.00005 -0.00009 0.00004 -0.00010 0.00005 0.00010 -0.00006 -0.00003 -0.00009 0.00000 -0.00004 0.00013 0.00002 -0.00002 0.00009 0.00002 -0.00011 0.00001 -0.00004 0.00003 0.00016 -0.00004 -0.00012 -0.00004 0.00011 -0.00008 0.00003 -0.00012 0.00009 0.00114 0.00132 0.00127 0.00027 0.00026 -0.00001 -0.00001 -0.00061 -0.00049 -0.00045 0.00017 0.00029 0.00033 0.00025 0.00013 0.00010 0.00009 -0.00003 -0.00006 -0.00019 -0.00031 -0.00034 0.00019 -0.00008 0.00045 0.00018 0.00062 0.00035 -0.00038 -0.00027 -0.00032 -0.00027 -0.00016 -0.00021 -0.00033 -0.00023 -0.00028 -0.00017 -0.00028 0.00010 -0.00001 0.00021 -0.00017 -0.00006 -0.00044 -0.00009 -0.00008 0.00002 0.00003 0.00001 -0.00010 0.00039 0.00028 0.00004 0.00004 0.00003 0.00002 0.00000 0.00001 0.00011 0.00011 -0.00028 0.00001 0.00002 0.00000 0.00015 0.00009 0.00022 0.00012 0.00013 0.00017 0.00007 0.00003 -0.00002 0.00002 -0.00003 0.00007 -0.00002 -0.00004 0.00003 -0.00008 0.00002 -0.00008 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00003 0.00006 -0.00002 -0.00007 0.00017 -0.00010 0.00006 0.00002 -0.00009 0.00015 -0.00005 0.00008 -0.00002 -0.00015 -0.00001 -0.00001 0.00003 -0.00002 -0.00008 0.00002 -0.00002 0.00008 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00019 0.00015 0.00008 -0.00008 0.00000 -0.00006 0.00016 -0.00010 -0.00005 0.00000 0.00004 0.00258 0.00245 0.00252 0.00073 0.00067 -0.00002 0.00002 -0.00019 -0.00015 -0.00015 -0.00026 -0.00022 -0.00022 0.00117 0.00114 0.00125 0.00137 0.00134 0.00145 0.00131 0.00128 0.00139 0.00012 0.00030 0.00004 0.00023 0.00003 0.00022 -0.00014 -0.00008 -0.00005 0.00000 0.00006 0.00010 -0.00020 -0.00014 -0.00011 0.00003 0.00020 -0.00015 0.00002 -0.00017 0.00004 0.00000 0.00021 0.00016 0.00022 -0.00001 0.00005 0.00008 0.00019 -0.00014 -0.00002 -0.00004 -0.00008 -0.00009 -0.00014 -0.00006 -0.00001 -0.00017 -0.00012 -0.00049 0.00005 -0.00002 0.00003 0.00023 0.00010 0.00017 0.00010 0.00010 0.00014 0.00004 0.00011 0.00000 0.00006 -0.00004 0.00014 -0.00001 -0.00005 0.00004 -0.00008 0.00007 -0.00013 0.00002 0.00004 0.00003 0.00001 0.00013 0.00011 -0.00036 -0.00025 -0.00022 -0.00013 -0.00023 0.00015 0.00035 0.00001 0.00002 -0.00028 0.00018 0.00000 -0.00001 0.00002 -0.00025 0.00004 0.00008 -0.00003 -0.00005 -0.00017 0.00003 -0.00005 0.00021 0.00000 0.00000 0.00009 0.00002 -0.00011 0.00005 -0.00023 0.00018 0.00025 -0.00012 -0.00012 -0.00010 0.00028 -0.00017 -0.00002 -0.00012 0.00014 0.00372 0.00377 0.00379 0.00100 0.00093 -0.00003 0.00002 -0.00081 -0.00064 -0.00060 -0.00009 0.00008 0.00012 0.00142 0.00127 0.00136 0.00146 0.00130 0.00139 0.00113 0.00097 0.00106 0.00031 0.00022 0.00050 0.00040 0.00066 0.00057 -0.00052 -0.00035 -0.00037 -0.00026 -0.00010 -0.00012 -0.00053 -0.00037 -0.00038 -0.00014 -0.00009 -0.00005 0.00000 0.00003 -0.00013 -0.00006 -0.00023 0.00006 0.00014 0.00001 0.00009 0.00009 0.00010 0.00025 0.00026 0.00001 -0.00005 -0.00006 -0.00011 -0.00005 0.00000 -0.00006 -0.00001 2.79372 1.87257 2.67522 1.86440 2.64118 1.87751 2.78071 1.93487 1.93527 2.96533 2.87833 2.10771 2.90863 2.09314 2.68191 2.68250 2.08511 2.08125 2.09589 2.65807 2.07589 2.66830 2.06892 2.68357 2.66134 2.06744 1.89524 1.95688 1.89908 2.01374 2.00203 1.97600 1.84479 1.94011 1.91900 1.96981 1.88037 1.90798 1.97655 1.91057 1.88908 1.93126 1.85512 1.89871 2.10530 2.10200 2.07571 1.91609 1.92979 1.93159 1.91308 1.88590 1.88661 2.09337 2.09101 2.09876 2.11134 2.07867 2.09317 2.18704 1.98569 2.11045 2.09275 2.12171 2.06873 2.10162 2.09880 2.08275 2.93429 0.79124 -1.32396 0.00754 -3.12983 -0.00402 -3.13999 1.00489 -3.11431 -1.04727 -1.33929 0.82469 2.89174 -3.10902 1.02153 -1.03713 -0.98500 -3.13763 1.08689 1.12310 -1.02954 -3.08820 -2.40130 0.76063 1.81262 -1.30864 -0.27966 2.88227 1.03456 -3.13570 -1.04574 -3.05832 -0.94539 1.14457 -1.02648 1.08644 -3.10678 -3.12029 0.03261 0.00127 -3.12902 3.12181 -0.02400 0.00022 3.13759 -3.13830 -0.00121 -0.00807 3.12903 -0.00178 3.13956 -3.13912 0.00222 0.00120 3.13722 -3.13638 -0.00036 3.13787 0.00184 -0.00348 -3.13951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000021 0.005061 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.768763e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 5 24 11 25 13 26 6 21 22 6 7 14 8 15 9 10 16 17 18 11 19 12 20 13 13 23 1.4786 0.9909 1.4157 0.9866 1.3975 0.9935 1.4714 1.0238 1.024 1.5691 1.5231 1.1153 1.5392 1.1076 1.4192 1.4194 1.1034 1.1014 1.1091 1.4066 1.0985 1.4121 1.0948 1.4201 1.4083 1.094 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 11 13 6 6 21 1 1 1 6 6 7 4 4 4 5 5 8 5 5 9 6 6 6 16 16 17 7 7 11 7 7 12 2 2 9 10 10 13 3 3 11 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 25 26 21 22 22 6 7 14 7 14 14 5 8 15 8 15 15 9 10 10 16 17 18 17 18 18 11 19 19 12 20 20 9 13 13 13 23 23 11 12 12 108.5818 112.1147 108.8296 115.3934 114.7202 113.2241 105.7123 111.1515 109.9304 112.8611 107.736 109.3356 113.2376 109.4671 108.2366 110.6518 106.3049 108.7861 120.6198 120.4376 118.9325 109.7936 110.5675 110.6753 109.5995 108.0542 108.0948 119.9361 119.8048 120.256 120.9679 119.1123 119.9193 125.2942 113.7786 120.9268 119.9114 121.5492 118.5394 120.4152 120.259 119.3251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 24 24 24 25 25 26 26 21 21 21 22 22 22 1 1 1 7 7 7 14 14 14 1 1 6 6 14 14 4 4 4 5 5 5 15 15 15 5 5 10 10 5 5 9 9 7 7 19 19 7 7 20 20 2 2 9 9 10 10 23 1 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 11 11 13 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 7 14 9 13 11 12 5 8 15 5 8 15 4 8 15 4 8 15 4 8 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 11 19 11 19 12 20 12 20 2 13 2 13 13 23 13 23 3 12 3 12 3 11 3 167.9094 45.1185 -76.0746 0.3747 -179.3797 -0.2283 -179.9091 57.6221 -178.4002 -59.9697 -76.7307 47.2471 165.6775 -178.2153 58.4567 -59.5011 -56.5198 -179.8477 62.1944 64.2842 -59.0437 -177.0016 -137.6022 43.5684 103.8269 -75.0026 -16.061 165.1096 59.3054 -179.6423 -59.8951 -175.2137 -54.1614 65.5858 -58.7828 62.2695 -177.9833 -178.7713 1.8737 0.0755 -179.2795 178.8648 -1.3671 0.0158 179.7839 -179.8149 -0.077 -0.4629 179.2751 -0.1069 179.878 -179.8731 0.1118 0.0685 179.7522 -179.6978 -0.0141 179.7895 0.1052 -0.1959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:8,10,12,9,6,7,13,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s6;s7;s7;s2s9;s10;s3s11s12;s5;s6;s8;s8;s8;s9;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.672418 0.000000 6.207472 2.779081 0.000000 3.716957 5.669615 6.289546 0.000000 1.430294 4.880900 5.642972 2.463231 0.000000 2.437136 5.935090 6.421177 1.468272 1.545264 0.000000 2.363627 3.638309 4.129247 2.966918 1.513730 2.561758 0.000000 2.983904 7.219010 7.914782 2.425443 2.558211 1.529893 3.917610 0.000000 3.393024 2.381283 3.663768 3.669530 2.499793 3.638351 1.383676 4.893677 0.000000 2.948271 4.151879 3.655204 3.528319 2.499980 3.079246 1.383862 4.524229 2.416052 0.000000 4.551632 1.362188 2.394062 4.682195 3.781620 4.798264 2.396471 6.164341 1.394956 2.789731 0.000000 4.230346 3.663910 2.381260 4.572301 3.781631 4.389362 2.396535 5.875205 2.789866 1.394744 2.416079 0.000000 4.889534 2.394260 1.362183 5.063871 4.280834 5.102640 2.767103 6.578971 2.416014 2.415813 1.394870 1.394868 0.000000 2.036727 4.830836 6.113188 2.752474 1.097763 2.170585 2.156150 2.754342 2.575434 3.407226 3.968214 4.552153 4.773913 0.000000 2.688669 6.347258 6.357299 2.096576 2.187301 1.096112 2.846845 2.127457 4.117690 2.843518 5.094467 4.133143 5.100642 3.082604 0.000000 3.980608 8.000470 8.548481 2.667484 3.511776 2.178018 4.731336 1.095863 5.731626 5.172460 6.932036 6.477206 7.252817 3.764228 2.467359 0.000000 2.693060 7.697268 8.287860 3.387964 2.830648 2.174413 4.248127 1.095054 5.320685 4.754276 6.595152 6.147156 6.945026 3.114642 2.468026 1.766665 0.000000 3.361969 7.186899 8.256119 2.716234 2.815772 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22.80349 31.50004 41.50371 41.52549 41.53311 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 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 -18.81690 -18.79459 -18.75387 -13.96631 -9.97481 -9.97021 -9.94671 -9.92150 -9.91559 -9.90943 -9.90739 -9.90289 -9.86772 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1.412072 2.441074 0.000000 5.096418 2.375264 1.397531 5.156409 4.367668 5.167651 2.844728 6.649661 2.459348 2.441426 1.420064 1.408303 0.000000 2.134135 5.044528 6.231593 2.811971 1.115298 2.184546 2.165345 2.764014 2.639798 3.451746 4.038691 4.621087 4.860048 0.000000 2.611684 6.254563 6.383679 2.100440 2.159813 1.107612 2.796028 2.166541 3.972848 2.995658 4.967494 4.241331 5.089360 3.072732 0.000000 3.844522 7.994796 8.646291 2.703210 3.514854 2.176416 4.740874 1.103399 5.656480 5.352091 6.878310 6.641146 7.316792 3.792238 2.489916 0.000000 2.469691 7.770941 8.347255 3.418802 2.755756 2.184765 4.191597 1.101376 5.276077 4.789494 6.564951 6.191998 6.965761 3.050027 2.523444 1.801616 0.000000 3.344784 7.282933 8.385197 2.723794 2.853806 2.191929 4.259217 1.109076 4.929308 5.255379 6.293202 6.561581 7.010448 2.604437 3.095731 1.790548 1.789374 0.000000 4.002773 2.785742 4.620459 3.513565 2.764480 3.711324 2.184182 4.796619 1.098479 3.442756 2.177696 3.931231 3.454210 2.392626 4.395322 5.632353 5.305221 4.627500 0.000000 2.675633 5.313220 4.605512 4.096716 2.747106 3.241612 2.173845 4.455551 3.434608 1.094816 3.902783 2.175949 3.432933 3.799134 2.666693 5.060083 4.394096 5.212380 4.344292 0.000000 4.131407 4.781335 5.551186 1.023834 2.811518 2.122566 2.754148 3.393777 3.017965 3.443513 3.848324 4.202058 4.378690 3.180316 2.466294 3.658407 4.262476 3.691428 3.191989 3.869390 0.000000 4.224358 5.703861 6.960066 1.024045 2.944901 2.115163 3.576384 2.638014 3.775575 4.618728 4.908127 5.592318 5.719821 2.817572 2.985615 2.907431 3.675775 2.472737 3.472292 4.950061 1.709905 0.000000 4.990320 4.531981 2.646685 5.682210 4.745467 5.332414 3.462766 6.750332 3.926667 2.192602 3.425622 1.094039 2.156955 5.595870 4.827262 7.302068 6.851016 7.402683 5.025046 2.530633 5.033122 6.500559 0.000000 0.990897 5.883540 6.154607 4.518953 2.025341 3.295994 2.551739 3.831245 3.622723 2.913707 4.639260 4.122124 4.855377 2.497255 3.458665 4.826377 3.404130 4.185111 3.991033 2.765219 4.742131 4.941203 4.787163 0.000000 6.226435 0.986584 3.685030 5.474985 5.085780 5.947089 4.014111 7.177484 2.610328 4.734937 2.007258 4.434909 3.235356 4.856675 6.438831 7.918745 7.725959 7.038796 2.474804 5.818449 4.811840 5.460556 5.367750 6.027928 0.000000 6.969441 2.154149 0.993484 6.694191 6.156688 6.944904 4.656015 8.426565 3.855130 4.399928 2.453640 3.247454 1.958659 6.468169 6.941612 9.073537 8.822315 8.677985 4.563368 5.371996 5.816457 7.122858 3.609343 6.660665 3.113579 0.000000 1.6165520 0.4124217 0.3785226 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5086 LenP2D= 17457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.02D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.058845969796 -630.118628997162 -0.059783027366 -630.327019233534 -0.208390236373 -630.343805629228 -0.016786395693 -630.352228489006 -0.008422859778 -630.353559927266 -0.001331438260 -630.353600719549 -0.000040792283 -630.353605927573 -0.000005208025 -630.353616325563 -0.000010397990 -630.353616180797 0.000000144766 -630.353616498999 -0.000000318202 -630.353616530746 -0.000000031747 -630.353616534843 -0.000000004097 -630.353616534947 -0.000000000104 -630.353616534974 -0.000000000027 -630.353616534975 0.000000000000 -630.353616535 16 6.283488535043e+02 -3.100678689747e+03 1.028577853443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.45054043e-01 1.43952688e+00 -6.08397791e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027581073 -0.022332808 -0.015987619 -0.037954770 0.009830446 0.004225894 -0.021409378 -0.014925443 0.006101747 -0.003722310 -0.001464156 0.007857254 -0.006590124 -0.002400892 0.003730443 0.010073500 0.006360961 -0.002894864 0.033573291 0.015396033 0.002909542 0.002507058 -0.004739342 -0.006777958 -0.006671062 0.000123566 0.001482066 -0.008182177 -0.018639007 0.004099473 0.029906065 -0.002216096 -0.005373141 0.002349952 -0.010239256 0.000998355 0.005145910 -0.004427187 0.000160650 0.000910931 0.014115486 0.007432104 -0.004971233 -0.005586369 -0.000049154 -0.000061636 -0.000816952 0.005843055 0.000778320 -0.001633020 -0.006335801 0.000497073 0.007742865 -0.000750562 0.003463486 0.007701078 -0.001423292 0.005370503 -0.002143188 -0.000887270 -0.009269265 -0.006011288 0.007723915 0.006145367 0.012123863 0.001495450 -0.005828989 -0.003072033 0.001556806 -0.009101261 0.000435837 -0.012719335 -0.000099983 0.014177652 -0.002495471 -0.014440341 0.012639249 0.000077710 0.037954770 0.010671773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -630.373587063175 -630.373604704066 -0.000017640891 -630.373604219645 0.000000484422 -630.373604977212 -0.000000757567 -630.373605000438 -0.000000023226 -630.373605009620 -0.000000009182 -630.373605009788 -0.000000000168 -630.373605009802 -0.000000000015 -630.373605009824 -0.000000000022 -630.373605010 9 6.273651570436e+02 -3.072085528842e+03 1.015068851914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 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 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 -18.815812 -18.792326 -18.758782 -13.966685 -9.979071 -9.972301 -9.950622 -9.925338 -9.921915 -9.917687 -9.911301 -9.908703 -9.872075 -0.995499 -0.966153 -0.926362 -0.801159 -0.783726 -0.699367 -0.686069 -0.661610 -0.611150 -0.589921 -0.548061 -0.522671 -0.508286 -0.491206 -0.452568 -0.440659 -0.436759 -0.415941 -0.397682 -0.393225 -0.382985 -0.370910 -0.358223 -0.341387 -0.337128 -0.322363 -0.319316 -0.315791 -0.304455 -0.294989 -0.286008 -0.275750 -0.225024 -0.223158 -0.191286 -0.172069 -0.043553 -0.035129 0.002813 0.051701 0.059031 0.074975 0.090377 0.092650 0.109538 0.120499 0.128682 0.132909 0.138699 0.148612 0.155469 0.170483 0.176487 0.187521 0.190639 0.200963 0.212256 0.214432 0.227646 0.231014 0.261967 0.278061 0.282629 0.283107 0.308786 0.318662 0.324705 0.334818 0.345581 0.349194 0.351871 0.367850 0.380093 0.382663 0.393037 0.396128 0.404649 0.418167 0.430375 0.435903 0.446203 0.458300 0.475373 0.495244 0.501944 0.531115 0.542127 0.555986 0.580219 0.600271 0.618954 0.630432 0.648186 0.670148 0.675094 0.704600 0.706317 0.723374 0.753372 0.765915 0.795168 0.839776 0.857062 0.869149 0.887601 0.914302 0.926810 0.942508 0.949952 0.968433 0.988051 1.023252 1.037702 1.047008 1.061806 1.098656 1.104962 1.117720 1.124601 1.146703 1.176324 1.240240 1.258218 1.285723 1.379875 1.417192 1.460226 1.682938 1.715848 1.747623 22.275957 22.502691 22.565108 22.579980 22.633804 22.646777 22.664451 22.702884 22.773783 31.490279 41.492225 41.520615 41.524980 29.117390 29.116919 29.118282 22.049342 15.955797 15.955806 15.958916 15.960273 15.954026 15.954717 15.954654 15.954893 15.956391 2.506787 2.673040 2.506305 1.734340 1.624970 1.769328 1.744537 1.592112 1.618595 1.595711 1.651196 1.441528 1.617667 1.677120 1.410268 1.447586 1.564888 1.358298 1.288107 1.332137 1.400041 1.338111 1.590328 1.751209 1.974065 1.455771 1.914311 1.218225 1.960205 1.259451 1.503941 1.983995 1.827596 1.787937 1.860992 1.694475 1.535717 1.703796 1.554461 1.554763 1.654873 1.323879 1.658581 1.728275 1.302647 1.269776 1.583671 1.441628 1.267106 1.838980 1.667699 1.571627 1.557774 1.571439 1.504673 1.731639 1.285455 1.429221 1.432844 1.364151 1.498504 1.335292 1.426533 1.596711 1.622139 1.505890 1.440034 1.528109 1.577196 1.726180 1.757546 2.278817 2.135249 1.699131 2.053604 1.863549 1.935792 1.957153 1.946136 2.070111 1.756309 2.280900 2.024017 2.309701 2.107994 2.029957 2.165322 2.263275 2.333949 3.034486 2.067530 2.417222 2.605715 2.473894 2.338338 2.389189 2.367784 2.430989 2.530572 2.443409 2.618054 2.736195 3.060628 3.012905 2.870443 2.961853 2.700486 3.055480 2.942146 2.956817 2.783902 2.751902 2.853719 2.913958 2.967288 2.749817 2.799278 2.761024 2.877766 2.812308 2.682954 2.742032 2.752074 2.924730 2.922473 3.090528 3.269312 4.924144 4.872718 5.064405 57.408193 57.415887 57.409115 57.408960 57.402743 57.389075 57.377013 57.397779 57.383844 80.073047 105.846316 105.847650 105.846047 6.273651570436D+02 PT1062.900S Wed May 3 08:17:51 2017 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 O O O N C C C C C C C C C H H H H H H H H H H H H H 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0.07669 0.00925 -0.00125 0.00656 0.00128 -0.00013 -0.00045 -0.00436 -0.00063 -0.00319 0.35374 -0.17615 0.54399 -0.46296 -0.65353 -0.88631 0.20556 -0.37666 -0.08977 0.01931 0.17065 -0.23354 -0.41961 -0.09762 0.52800 0.07045 -0.47452 -0.14373 0.43564 -0.08765 0.00143 0.07724 0.25255 -0.03664 0.15600 0.05870 -0.01241 0.16314 0.25026 -0.24416 0.13466 0.30659 0.26551 -0.03640 -0.14201 0.08592 0.07019 0.43568 -0.02077 -0.01418 -0.12504 -0.18420 -0.05381 0.12928 -0.05982 -0.38265 -0.01217 -0.14447 -0.12714 0.05595 -0.04101 0.08045 0.07229 -0.24134 -0.11662 0.05004 0.27476 0.18231 0.15116 -0.66130 -0.04747 -0.09132 -0.00995 0.12279 -1.09371 -1.18221 0.72163 -0.14145 0.17153 -0.12443 -0.44890 -0.47249 0.61062 0.03244 -0.49842 -0.01118 0.66280 0.89803 -0.85426 0.16088 0.40419 -0.00127 0.19416 -0.04321 0.14387 0.26695 0.12747 -0.06161 0.17504 0.33437 -0.19120 0.35662 -0.00895 -0.01949 -0.02579 -0.00163 0.01785 -0.01052 0.00263 -0.04307 -0.01150 -0.00434 0.00645 0.00394 -0.00365 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.13236 0.85946 0.94323 0.93061 1.18385 1.21128 1.03898 0.42209 0.45238 0.28158 1.13225 0.85954 0.93973 0.90205 1.15335 0.98994 1.32225 0.42453 0.22872 0.53861 1.13230 0.85945 0.94817 0.89956 1.00719 1.15069 1.29892 0.26168 0.35371 0.51679 1.15927 0.83121 0.83027 0.75658 1.03734 0.96637 1.08332 0.29495 0.19958 0.41644 1.17449 0.81390 0.73988 0.63870 0.87399 0.85218 0.80907 0.07399 0.13628 0.09382 1.17442 0.81414 0.73622 0.53342 0.86811 0.89647 0.80540 0.04370 0.17638 0.05360 1.17437 0.81398 0.75089 0.40582 0.89647 0.90699 0.79080 -0.16578 -0.27896 0.21606 1.17424 0.81431 0.72572 0.68886 0.86149 0.91256 0.93756 0.14375 0.22086 0.23656 1.17431 0.81406 0.74004 0.56171 0.89480 0.93040 0.81512 0.15411 0.25272 0.28308 1.17436 0.81406 0.74770 0.54855 0.91689 0.92944 0.77184 0.11853 0.11835 0.24223 1.17438 0.81400 0.76492 0.31265 0.86972 0.82395 0.85738 0.02718 -0.04650 0.21535 1.17434 0.81411 0.74919 0.53964 0.91149 0.92995 0.78707 0.02182 0.14057 0.24513 1.17440 0.81401 0.77047 0.33058 0.77809 0.94203 0.82964 -0.00328 0.03284 0.19739 0.51576 0.30750 0.51672 0.25466 0.50924 0.25390 0.50764 0.23712 0.51050 0.30399 0.51271 0.25150 0.51275 0.21693 0.50101 0.21520 0.50224 0.24199 0.51073 0.23655 0.48764 0.17018 0.47893 0.14829 0.47280 0.14335 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 O O O N C C C C C C C C C H H H H H H H H H H H H H -0.455816 -0.490975 -0.428461 -0.575334 -0.206301 -0.101864 0.489361 -0.715904 -0.620352 -0.381966 0.186958 -0.313314 0.133823 0.176741 0.228613 0.236851 0.255249 0.185507 0.235791 0.270321 0.283784 0.255769 0.252719 0.342172 0.372781 0.383846 0.00000 -4.51084753e-01 1.50562654e+00 -4.45214422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1465 3.8269 -1.1316 4.1522 -88.0950 -65.6814 -81.3403 -4.1001 -1.4832 0.5300 -9.7228 12.6908 -2.9681 -4.1001 -1.4832 0.5300 -45.8590 23.5048 -23.1575 -16.2470 32.7101 0.0377 -19.7736 -1.1502 1.5032 -3.7455 -2935.7981 -430.7391 -376.7405 -92.8640 4.4344 -50.8305 -45.2996 -40.9113 -38.4322 -559.3136 -612.4734 -157.6952 -20.3276 16.8755 -10.3117 0 -630.373605 4.396E-9 4.0E-5 -7.2286435,9.4353337,-2.2066902,-3.0483099,-1.1027394,0.3940114 C01 [X(C9H13N1O3)] -0.4510848 1.5056265 -0.4452144 @ -0.000009167 -0.000012113 0.000095066 -0.000066291 0.000020297 0.000025840 -0.000061426 -0.000067092 0.000014473 0.000015376 -0.000003978 0.000046259 -0.000034726 -0.000066574 -0.000073303 0.000068059 -0.000013222 -0.000025146 0.000059737 0.000039303 -0.000004966 0.000025881 -0.000042800 -0.000019871 -0.000081527 -0.000022673 0.000024503 -0.000121759 -0.000028671 0.000026479 0.000158895 0.000018313 -0.000043127 0.000060218 -0.000022013 -0.000015010 0.000060912 0.000013987 -0.000009506 -0.000015384 0.000004858 -0.000015289 -0.000016794 -0.000014017 -0.000005072 -0.000016911 0.000005766 0.000006985 -0.000014914 0.000005714 0.000007664 0.000001736 0.000005225 0.000000828 0.000010827 0.000006973 -0.000003759 0.000022761 0.000012157 -0.000000352 -0.000039076 -0.000008041 0.000009483 0.000019488 0.000042768 -0.000006036 -0.000025767 0.000017032 0.000015686 -0.000000490 0.000026120 -0.000030724 0.000007527 0.000013780 -0.000021061 -0.000007186 0.000068899 -0.000000041 170.10119999999995 AuxInfo=1/0/N:8,10,12,9,6,7,13,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s6;s7;s7;s2s9;s10;s3s11s12;s5;s6;s8;s8;s8;s9;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000029271 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:8,10,12,9,6,7,13,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s6;s7;s7;s2s9;s10;s3s11s12;s5;s6;s8;s8;s8;s9;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6318.inp" -scrdir="/scratch/" chk=000029271-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029271 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000333 0.000068 0.058666 0.017798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.107517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 799.2779149332 156 364 156 49 49 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 26 26 26 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 0 170.10119999999995 AuxInfo=1/0/N:8,10,12,9,6,7,13,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s6;s7;s7;s2s9;s10;s3s11s12;s5;s6;s8;s8;s8;s9;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.118484 0.000000 6.453945 2.699897 0.000000 3.768810 5.539357 6.408655 0.000000 1.478631 5.062684 5.765194 2.539486 0.000000 2.430041 5.925637 6.520097 1.471398 1.569116 0.000000 2.476203 3.780380 4.242241 3.036343 1.523129 2.576635 0.000000 2.875336 7.273075 8.020339 2.458375 2.556323 1.539179 3.923894 0.000000 3.688735 2.506757 3.733945 3.507153 2.556594 3.546925 1.419229 4.849582 0.000000 2.942563 4.218775 3.720742 3.855575 2.554465 3.287148 1.419448 4.671385 2.445038 0.000000 4.834988 1.415676 2.445222 4.567284 3.845930 4.739760 2.446485 6.142678 1.406631 2.807981 0.000000 4.306023 3.681419 2.433093 4.851229 3.857809 4.561484 2.464042 6.014120 2.832808 1.412072 2.441074 0.000000 5.096418 2.375264 1.397531 5.156409 4.367668 5.167652 2.844729 6.649661 2.459349 2.441426 1.420064 1.408303 0.000000 2.134135 5.044527 6.231592 2.811971 1.115298 2.184546 2.165345 2.764014 2.639797 3.451746 4.038691 4.621087 4.860048 0.000000 2.611684 6.254563 6.383679 2.100440 2.159814 1.107613 2.796029 2.166541 3.972848 2.995658 4.967495 4.241332 5.089361 3.072732 0.000000 3.844522 7.994796 8.646291 2.703210 3.514855 2.176415 4.740874 1.103400 5.656480 5.352091 6.878310 6.641146 7.316792 3.792238 2.489916 0.000000 2.469690 7.770940 8.347255 3.418802 2.755756 2.184765 4.191596 1.101377 5.276077 4.789493 6.564951 6.191998 6.965761 3.050028 2.523444 1.801616 0.000000 3.344784 7.282933 8.385197 2.723794 2.853807 2.191929 4.259217 1.109075 4.929308 5.255379 6.293202 6.561582 7.010448 2.604437 3.095731 1.790548 1.789374 0.000000 4.002774 2.785741 4.620459 3.513565 2.764480 3.711324 2.184183 4.796620 1.098479 3.442757 2.177696 3.931232 3.454210 2.392626 4.395323 5.632354 5.305221 4.627501 0.000000 2.675634 5.313219 4.605511 4.096715 2.747106 3.241613 2.173844 4.455552 3.434608 1.094815 3.902783 2.175949 3.432932 3.799134 2.666693 5.060083 4.394096 5.212380 4.344293 0.000000 4.131407 4.781335 5.551186 1.023834 2.811518 2.122566 2.754148 3.393777 3.017965 3.443513 3.848325 4.202058 4.378690 3.180316 2.466294 3.658407 4.262476 3.691428 3.191989 3.869390 0.000000 4.224358 5.703861 6.960066 1.024046 2.944901 2.115162 3.576385 2.638014 3.775575 4.618728 4.908128 5.592318 5.719822 2.817571 2.985616 2.907431 3.675775 2.472737 3.472292 4.950061 1.709905 0.000000 4.990321 4.531980 2.646685 5.682210 4.745467 5.332415 3.462767 6.750333 3.926668 2.192602 3.425622 1.094038 2.156955 5.595870 4.827262 7.302069 6.851016 7.402684 5.025046 2.530633 5.033122 6.500560 0.000000 0.990897 5.883539 6.154606 4.518952 2.025340 3.295994 2.551738 3.831245 3.622722 2.913706 4.639260 4.122124 4.855377 2.497255 3.458665 4.826377 3.404130 4.185111 3.991033 2.765219 4.742131 4.941202 4.787163 0.000000 6.226435 0.986584 3.685030 5.474986 5.085780 5.947090 4.014111 7.177485 2.610329 4.734938 2.007258 4.434910 3.235356 4.856675 6.438832 7.918746 7.725959 7.038797 2.474804 5.818449 4.811841 5.460557 5.367750 6.027927 0.000000 6.969441 2.154149 0.993484 6.694191 6.156688 6.944904 4.656015 8.426565 3.855130 4.399928 2.453640 3.247454 1.958659 6.468169 6.941612 9.073537 8.822315 8.677985 4.563368 5.371995 5.816458 7.122858 3.609343 6.660665 3.113579 0.000000 C9H13NO3 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 0 170.10119999999995 AuxInfo=1/0/N:8,10,12,9,6,7,13,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s6;s7;s7;s2s9;s10;s3s11s12;s5;s6;s8;s8;s8;s9;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6165520 0.4124216 0.3785226 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= 5460 NPrTT= 27807 LenC2= 5086 LenP2D= 17457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.02D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.098402312489 -630.147371355604 -0.048969043114 -630.347840690663 -0.200469335060 -630.365385761378 -0.017545070715 -630.372250934581 -0.006865173203 -630.373388659903 -0.001137725322 -630.373419968919 -0.000031309016 -630.373424363787 -0.000004394868 -630.373598008739 -0.000173644951 -630.373598018755 -0.000000010016 -630.373598295087 -0.000000276332 -630.373598452003 -0.000000156916 -630.373598456775 -0.000000004773 -630.373598457184 -0.000000000409 -630.373598457257 -0.000000000073 -630.373598457251 0.000000000006 -630.373598457 16 6.273653145296e+02 -3.072085909587e+03 1.015069081667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 4160749568 MDV= 4085667134 LenX= 4085667134 LenY= 4085642357 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749148 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 2.93D+02 1.01D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 9.48D+01 1.52D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 3.29D-01 6.61D-02. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 2.88D-04 2.61D-03. 47 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 2.02D-08 1.94D-05. 4 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 1.03D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 5.03D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.532 4.810 111.446 -7.387 12.891 79.037 277.346 18.845 217.621 -23.429 41.058 133.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT755.100S Wed May 3 08:19:41 2017 -18.81581 -18.79232 -18.75879 -13.96670 -9.97906 -9.97229 -9.95062 -9.92534 -9.92191 -9.91767 -9.91130 -9.90869 -9.87207 -0.99550 -0.96615 -0.92636 -0.80117 -0.78372 -0.69936 -0.68607 -0.66161 -0.61115 -0.58992 -0.54806 -0.52267 -0.50828 -0.49120 -0.45257 -0.44066 -0.43676 -0.41594 -0.39768 -0.39322 -0.38298 -0.37091 -0.35822 -0.34138 -0.33712 -0.32236 -0.31932 -0.31579 -0.30445 -0.29499 -0.28600 -0.27575 -0.22503 -0.22316 -0.19128 -0.17208 -0.04354 -0.03513 0.00282 0.05171 0.05905 0.07497 0.09039 0.09266 0.10954 0.12050 0.12869 0.13291 0.13869 0.14861 0.15548 0.17049 0.17649 0.18752 0.19064 0.20096 0.21226 0.21443 0.22765 0.23101 0.26199 0.27809 0.28269 0.28312 0.30878 0.31867 0.32473 0.33484 0.34557 0.34922 0.35190 0.36784 0.38008 0.38269 0.39307 0.39616 0.40468 0.41819 0.43039 0.43594 0.44623 0.45830 0.47538 0.49525 0.50193 0.53113 0.54215 0.55601 0.58021 0.60027 0.61894 0.63042 0.64821 0.67016 0.67507 0.70460 0.70633 0.72338 0.75334 0.76590 0.79518 0.83977 0.85707 0.86916 0.88761 0.91430 0.92681 0.94251 0.94996 0.96844 0.98808 1.02324 1.03771 1.04701 1.06179 1.09872 1.10494 1.11767 1.12461 1.14670 1.17634 1.24024 1.25822 1.28576 1.37988 1.41721 1.46022 1.68295 1.71585 1.74762 22.27597 22.50270 22.56512 22.57999 22.63381 22.64678 22.66446 22.70289 22.77379 31.49026 41.49222 41.52062 41.52498 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 O O O N C C C C C C C C C H H H H H H H H H H H H H -0.455793 -0.490989 -0.428492 -0.575370 -0.206363 -0.101690 0.489445 -0.715939 -0.620260 -0.381978 0.186815 -0.313270 0.133847 0.176711 0.228546 0.236856 0.255253 0.185503 0.235743 0.270329 0.283792 0.255789 0.252712 0.342178 0.372786 0.383840 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.113615 -0.118203 -0.044652 -0.035789 -0.029652 0.126856 0.489445 -0.038328 -0.384517 -0.111650 0.186815 -0.060559 0.133847 0.00000 4.45267924e-01 1.17716184e+00 1.04138555e+00 1.58531607e+02 4.81004928e+00 1.11445655e+02 -7.38722825e+00 1.28913682e+01 7.90374554e+01 -7.2140 -0.0006 0.0002 0.0006 2.8894 13.3274 41.3823 60.0076 75.1304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8080 59.9797 75.1243 165.7286 174.3685 224.1548 242.9747 265.3731 266.8057 270.9299 283.1826 286.8340 323.5043 355.5247 386.3573 429.7831 440.8322 455.5399 482.9732 487.8859 538.7396 566.4261 607.8392 626.0385 720.1967 755.9421 770.7489 823.4819 835.3377 864.8505 911.1470 933.0847 951.5375 982.2160 991.9907 1070.0584 1078.0564 1127.1038 1147.5074 1159.5853 1179.1637 1191.0894 1225.9246 1240.2541 1276.6769 1280.7049 1297.3798 1335.8480 1340.8104 1358.1654 1384.2316 1412.9241 1430.1720 1471.6703 1477.6507 1517.1944 1611.9356 1621.3886 1632.0390 2917.0373 2972.8270 3002.8976 3073.8100 3108.1632 3117.4768 3147.4689 3172.3299 3462.2088 3527.6933 3556.5983 3595.2244 3623.0657 4.5968 3.6361 3.9652 5.6442 5.4208 5.1109 1.0674 1.2120 1.0622 3.0949 2.8970 3.6565 1.3396 3.5583 3.3345 3.0623 3.3006 3.2639 2.0195 1.4060 1.6077 6.5137 5.3709 4.5959 3.5657 6.0228 4.3012 1.5389 1.5111 1.9150 4.3618 2.0697 1.3345 1.7663 2.2173 2.1977 1.8274 1.3131 2.0918 1.4551 1.3815 1.4301 2.5258 1.6305 1.4934 1.8492 1.3374 1.2137 1.6542 1.6749 1.2305 3.8669 3.9386 1.0490 1.0487 3.2358 6.4292 7.0439 1.1023 1.0836 1.0435 1.0834 1.0927 1.0911 1.1000 1.0885 1.0962 1.0440 1.0649 1.0662 1.0986 1.0666 0.0043 0.0077 0.0132 0.0913 0.0971 0.1513 0.0371 0.0503 0.0445 0.1338 0.1369 0.1772 0.0826 0.2650 0.2933 0.3333 0.3779 0.3991 0.2775 0.1972 0.2749 1.2313 1.1692 1.0613 1.0897 2.0278 1.5054 0.6148 0.6213 0.8439 2.1335 1.0617 0.7119 1.0040 1.2856 1.4826 1.2513 0.9828 1.6229 1.1528 1.1317 1.1954 2.2365 1.4777 1.4341 1.7870 1.3263 1.2761 1.7522 1.8203 1.3892 4.5483 4.7464 1.3386 1.3491 4.3884 9.8424 10.9103 1.7298 5.4325 5.4334 5.7558 6.0826 6.2103 6.2985 6.3533 6.4999 7.3735 7.8079 7.9463 8.3664 8.2493 1.2083 0.4528 0.2817 0.2905 2.0042 1.2210 1.7549 166.6732 39.2919 10.3430 15.7097 5.8199 149.8871 19.8592 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