Gaussian 09 GINC-KIMIK2124 CBGUSER 000066283 EM64L-G09RevD.01 31-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 149.046761 0 1 AuxInfo=1/0/N:10,6,7,8,9,5,3,4,2,1/E:(2,3,4,5)(7,8)/CRV:9.1,10.4/rA:26P4O1NNNCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12894.inp" -scrdir="/scratch/" chk=000066283.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 000066283 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 31 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 1 1 1 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 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 1.515 1.6897 1.6783 1.6753 1.4694 1.4683 1.4629 1.4616 1.4564 1.0197 1.095 1.0945 1.0954 1.0932 1.095 1.0961 1.0956 1.0949 1.0937 1.0957 1.0944 1.0925 1.0903 1.0935 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 1 1 8 1 1 10 3 3 3 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.1129 113.6759 112.9409 105.4052 105.5311 106.5166 116.7145 117.3205 108.0091 119.754 118.9963 109.9773 119.6183 114.0864 106.8106 111.2402 110.3476 111.3488 107.98 109.0898 106.6708 110.9866 111.0969 111.477 108.5526 105.8188 108.7197 111.2404 111.1276 111.0963 108.6575 106.4898 108.0533 110.5376 110.6393 112.4335 106.5847 108.1403 108.2885 111.4117 111.084 109.5725 109.5763 106.9118 108.1427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 12 13 14 12 13 14 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 24 25 26 24 25 26 -56.6594 73.8482 67.5042 -161.9882 -179.9985 -49.4909 174.9693 -44.9683 51.7967 -168.1409 -60.0053 80.0571 57.184 -71.0261 179.9958 51.7857 -68.2895 163.5004 69.1693 -50.6567 -168.9159 -65.5707 174.6033 56.3441 59.8327 -61.0483 177.5218 -165.7408 73.3782 -48.0518 -166.2532 72.5382 -47.8052 50.4332 -70.7755 168.8812 155.8861 38.0582 -83.1589 -60.4843 -178.3123 60.4707 70.0536 -52.4199 -171.8441 -158.4811 79.0454 -40.3788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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= 4656 NPrTT= 22412 LenC2= 4526 LenP2D= 15216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.00D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00266 0.00302 0.00515 0.00821 0.00939 0.01004 0.01264 0.01678 0.01932 0.02112 0.07079 0.07176 0.07192 0.07251 0.07326 0.07475 0.07513 0.07581 0.07674 0.07724 0.08564 0.09971 0.10568 0.13995 0.15258 0.15622 0.15714 0.15872 0.15960 0.15976 0.15999 0.16025 0.16050 0.16159 0.16217 0.16237 0.16288 0.16813 0.17248 0.18096 0.19969 0.21661 0.22147 0.23159 0.23627 0.25337 0.29829 0.34058 0.34102 0.34153 0.34196 0.34232 0.34269 0.34305 0.34316 0.34343 0.34411 0.34495 0.34512 0.34645 0.34782 0.34912 0.36042 0.36400 0.36939 0.37606 0.37933 0.38674 0.39668 0.44444 0.66794 RFO step: Lambda=-4.52873951D-07. 1 2 3 0.00232273 0.00000498 0.00000000 0.00000726 0.00000593 0.00000593 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.03279 3.33282 3.31787 3.28906 2.78603 2.78172 2.77500 2.78112 2.78696 1.93460 2.09327 2.08403 2.10147 2.08425 2.09335 2.10329 2.10136 2.09565 2.08399 2.10001 2.08418 2.09473 2.08467 2.09452 2.08866 1.91255 1.90812 2.13105 2.03978 1.71564 1.75755 2.06098 2.12769 2.01763 2.15429 2.07005 2.02917 2.13490 1.97752 2.02459 1.91307 1.90025 1.96046 1.90034 1.88888 1.90002 1.92607 1.91053 1.96417 1.88371 1.89740 1.87971 1.96127 1.91572 1.92157 1.87926 1.89891 1.88511 1.95588 1.90120 1.91858 1.90399 1.88872 1.89451 1.90202 1.97235 1.91713 1.88323 1.88730 1.89975 -0.29693 -3.00911 1.88529 -0.82688 -2.53887 1.03214 -3.05781 0.35313 1.04092 -1.83132 -0.79333 2.61761 1.12806 -1.43515 -3.07073 0.64925 -0.98508 2.73489 2.42278 0.34575 -1.75997 -1.12153 3.08464 0.97891 -0.49506 -2.56580 1.62784 3.06604 0.99530 -1.09425 -1.76064 2.43191 0.35900 1.11740 -0.97324 -3.04615 1.84925 -0.25917 -2.33293 -1.04210 3.13267 1.05890 0.61760 -1.47582 2.68225 -3.11670 1.07307 -1.05205 0.00023 -0.00001 -0.00008 0.00004 -0.00003 -0.00004 0.00011 0.00008 -0.00013 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00006 -0.00001 -0.00004 -0.00008 0.00001 0.00004 0.00007 0.00004 -0.00010 -0.00006 0.00008 -0.00001 0.00000 -0.00006 0.00007 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00006 -0.00005 0.00005 0.00001 0.00007 -0.00003 -0.00007 -0.00002 0.00004 0.00003 0.00004 -0.00003 0.00003 0.00004 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00006 0.00005 0.00000 -0.00002 -0.00007 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00004 0.00017 -0.00050 -0.00009 0.00023 -0.00010 -0.00025 0.00003 0.00017 0.00002 -0.00008 0.00000 -0.00005 -0.00002 0.00005 0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00007 -0.00001 -0.00001 -0.00005 0.00001 -0.00008 0.00001 0.00013 -0.00016 0.00011 -0.00002 0.00043 0.00020 0.00055 -0.00012 0.00023 -0.00009 0.00042 0.00020 0.00010 0.00002 0.00017 -0.00005 0.00001 -0.00010 -0.00004 0.00012 0.00018 0.00001 -0.00020 0.00002 -0.00015 0.00009 -0.00003 0.00022 -0.00006 -0.00019 -0.00005 -0.00012 0.00014 -0.00009 0.00003 -0.00002 0.00005 0.00013 -0.00040 0.00019 0.00005 0.00009 -0.00005 0.00210 -0.00148 0.00193 -0.00166 0.00191 -0.00167 -0.00091 -0.00113 -0.00070 -0.00091 -0.00076 -0.00098 0.00164 0.00029 0.00171 0.00036 0.00157 0.00022 -0.00156 -0.00168 -0.00170 0.00170 0.00158 0.00155 0.00210 0.00216 0.00222 -0.00137 -0.00131 -0.00125 0.00130 0.00133 0.00128 0.00156 0.00160 0.00154 0.00085 0.00079 0.00069 0.00068 0.00061 0.00052 -0.00247 -0.00236 -0.00217 -0.00104 -0.00094 -0.00075 0.00016 -0.00022 -0.00044 -0.00006 -0.00019 -0.00007 0.00009 -0.00002 -0.00027 0.00004 0.00009 -0.00003 -0.00001 -0.00002 0.00008 0.00004 0.00000 -0.00004 0.00005 -0.00011 0.00004 0.00001 -0.00001 0.00004 0.00007 0.00027 0.00007 -0.00012 -0.00061 0.00016 0.00015 0.00029 0.00036 -0.00018 0.00011 0.00017 0.00007 0.00008 -0.00010 0.00035 0.00020 -0.00015 -0.00008 -0.00002 0.00005 0.00002 -0.00004 0.00022 0.00003 0.00003 -0.00018 -0.00004 -0.00031 0.00005 -0.00030 0.00027 0.00002 0.00032 -0.00021 -0.00038 0.00017 0.00012 0.00019 0.00013 -0.00033 0.00037 0.00017 0.00001 -0.00019 -0.00005 0.00120 -0.00001 0.00105 -0.00016 0.00113 -0.00008 0.00075 -0.00077 0.00080 -0.00072 0.00073 -0.00078 0.00010 -0.00058 0.00051 -0.00018 -0.00005 -0.00073 -0.00207 -0.00206 -0.00193 -0.00081 -0.00080 -0.00067 0.00044 0.00030 0.00020 -0.00085 -0.00098 -0.00109 -0.00150 -0.00166 -0.00190 0.00000 -0.00016 -0.00040 0.00178 0.00203 0.00200 0.00037 0.00062 0.00058 -0.00385 -0.00387 -0.00418 -0.00329 -0.00332 -0.00362 0.00033 -0.00073 -0.00053 0.00017 -0.00030 -0.00033 0.00012 0.00014 -0.00025 -0.00004 0.00009 -0.00008 -0.00003 0.00002 0.00011 0.00000 -0.00001 -0.00004 0.00003 -0.00013 -0.00002 0.00000 -0.00002 -0.00001 0.00008 0.00019 0.00008 0.00001 -0.00076 0.00027 0.00012 0.00076 0.00059 0.00041 -0.00001 0.00041 -0.00002 0.00050 0.00011 0.00045 0.00021 0.00002 -0.00014 -0.00002 -0.00005 -0.00002 0.00008 0.00039 0.00004 -0.00017 -0.00016 -0.00020 -0.00022 0.00002 -0.00008 0.00020 -0.00017 0.00027 -0.00033 -0.00024 0.00008 0.00015 0.00017 0.00019 -0.00021 -0.00003 0.00036 0.00006 -0.00010 -0.00010 0.00330 -0.00149 0.00297 -0.00181 0.00304 -0.00174 -0.00016 -0.00189 0.00010 -0.00163 -0.00003 -0.00176 0.00174 -0.00029 0.00221 0.00018 0.00152 -0.00051 -0.00363 -0.00375 -0.00364 0.00089 0.00078 0.00089 0.00254 0.00246 0.00242 -0.00221 -0.00229 -0.00234 -0.00019 -0.00032 -0.00062 0.00156 0.00143 0.00113 0.00264 0.00283 0.00270 0.00104 0.00123 0.00110 -0.00631 -0.00624 -0.00635 -0.00433 -0.00426 -0.00437 3.03312 3.33209 3.31734 3.28923 2.78573 2.78140 2.77512 2.78127 2.78671 1.93456 2.09335 2.08396 2.10144 2.08427 2.09346 2.10330 2.10135 2.09561 2.08402 2.09988 2.08416 2.09472 2.08465 2.09451 2.08874 1.91275 1.90821 2.13106 2.03902 1.71591 1.75767 2.06174 2.12828 2.01803 2.15428 2.07046 2.02915 2.13540 1.97762 2.02504 1.91328 1.90026 1.96032 1.90032 1.88883 1.89999 1.92615 1.91092 1.96421 1.88354 1.89724 1.87951 1.96105 1.91574 1.92149 1.87946 1.89874 1.88539 1.95555 1.90095 1.91866 1.90413 1.88889 1.89470 1.90182 1.97232 1.91750 1.88329 1.88720 1.89965 -0.29364 -3.01059 1.88827 -0.82869 -2.53583 1.03040 -3.05798 0.35124 1.04102 -1.83295 -0.79336 2.61586 1.12980 -1.43544 -3.06852 0.64943 -0.98356 2.73438 2.41915 0.34201 -1.76361 -1.12063 3.08542 0.97980 -0.49252 -2.56333 1.63026 3.06382 0.99301 -1.09658 -1.76083 2.43159 0.35838 1.11896 -0.97181 -3.04502 1.85189 -0.25634 -2.33023 -1.04106 3.13389 1.06000 0.61129 -1.48205 2.67590 -3.12103 1.06881 -1.05642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000042 0.009558 0.002323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.526401e-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 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 1.6049 1.7637 1.7557 1.7405 1.4743 1.472 1.4685 1.4717 1.4748 1.0237 1.1077 1.1028 1.112 1.1029 1.1078 1.113 1.112 1.109 1.1028 1.1113 1.1029 1.1085 1.1032 1.1084 1.1053 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 2 2 2 3 3 4 1 1 6 1 1 8 1 1 10 3 3 3 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 109.5813 109.3275 122.1003 116.8707 98.299 100.7002 118.0854 121.9075 115.6015 123.4316 118.6051 116.2627 122.321 113.3034 116.0003 109.6107 108.8761 112.326 108.8812 108.2247 108.8631 110.3559 109.4652 112.5389 107.9287 108.7132 107.6992 112.3727 109.7625 110.098 107.6735 108.7996 108.0091 112.0639 108.9305 109.9264 109.0903 108.2155 108.5476 108.9779 113.0073 109.8436 107.9009 108.1345 108.8476 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 12 13 14 12 13 14 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 24 25 26 24 25 -17.013 -172.4091 108.0193 -47.3767 -145.4664 59.1375 -175.1999 20.2328 59.6402 -104.9271 -45.4544 149.9783 64.6328 -82.2282 -175.94 37.199 -56.4411 156.6979 138.8148 19.8102 -100.8391 -64.2587 176.7367 56.0874 -28.3646 -147.0092 93.2685 175.6711 57.0265 -62.6957 -100.8773 139.3384 20.5691 64.022 -55.7623 -174.5316 105.9543 -14.8492 -133.6672 -59.7078 179.4886 60.6707 35.3862 -84.558 153.6819 -178.5737 61.4821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 149.046761 AuxInfo=1/0/N:10,6,7,8,9,5,3,4,2,1/E:(2,3,4,5)(7,8)/CRV:9.1,10.4/rA:26P4O1NNNCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.514964 0.000000 1.689747 2.660380 0.000000 1.678329 2.674685 2.679316 0.000000 1.675286 2.660869 2.679141 2.687387 0.000000 2.691941 3.193332 1.469355 3.245599 4.049542 0.000000 2.699723 3.355718 1.468280 4.028329 3.078988 2.376733 0.000000 2.719187 4.015624 3.138242 1.462938 3.232832 3.737125 4.425581 0.000000 2.707609 3.165535 4.050338 1.461566 3.420852 4.540161 5.330598 2.395281 0.000000 2.709157 3.247868 4.060141 3.306752 1.456437 5.338773 4.482197 3.918072 3.426759 0.000000 2.289276 3.026772 2.848415 3.595261 1.019718 4.266843 2.725154 4.099194 4.403187 2.005012 0.000000 3.019670 2.977828 2.126927 3.806174 4.450882 1.095006 2.682357 4.583498 4.918905 5.645233 4.574492 0.000000 2.859550 3.397876 2.115463 2.818348 4.359240 1.094454 3.341196 3.259786 4.005915 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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3.123527 3.824260 0.000000 2.735888 2.387253 3.985681 2.106058 4.168001 4.327845 4.968779 3.423009 1.102901 4.561933 4.980160 5.406996 3.920275 4.389599 5.146427 5.953769 4.987375 3.824773 3.735776 4.218756 1.803616 0.000000 3.594008 3.813696 4.957215 2.122882 4.534320 5.652121 5.571332 2.778869 1.108482 4.543183 5.511189 6.722313 5.465589 5.661078 5.444619 6.657731 5.487835 3.238687 2.557888 3.745756 1.798273 1.795240 0.000000 2.896578 3.678357 4.398690 2.686710 2.109541 5.638896 4.893542 2.948322 3.673514 1.103160 3.010501 6.356947 5.574860 6.241787 4.272511 5.742580 5.463156 4.055052 2.941604 2.725107 4.645535 3.977988 3.637681 0.000000 3.313169 3.699769 4.636402 3.943648 2.163630 5.732237 5.340261 4.482332 4.918625 1.108370 2.558428 6.235552 5.525548 6.577629 4.820677 5.946377 6.164947 5.534658 4.679422 4.079147 5.931493 4.882234 5.050251 1.788043 0.000000 3.703649 4.709930 4.713019 3.966840 2.122098 6.073108 4.907134 3.885333 5.221835 1.105269 2.502656 6.532464 6.186174 6.814619 4.079079 5.502736 5.679491 4.880557 4.041752 3.146325 6.085283 5.541710 5.322355 1.788179 1.800448 0.000000 1.2318132 0.9211231 0.8462263 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= 139 139 139 139 139 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 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 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= 4656 NPrTT= 22412 LenC2= 4521 LenP2D= 15054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.11D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -779.703479757543 -779.602100648090 0.101379109452 -779.938147359016 -0.336046710926 -780.083102785908 -0.144955426892 -780.120048771983 -0.036945986075 -780.121422767670 -0.001373995686 -780.121777688870 -0.000354921200 -780.121788217777 -0.000010528907 -780.121791016316 -0.000002798539 -780.121703758171 0.000087258145 -780.121703817720 -0.000000059549 -780.121704152596 -0.000000334876 -780.121704295602 -0.000000143005 -780.121704301556 -0.000000005954 -780.121704301843 -0.000000000287 -780.121704301863 -0.000000000020 -780.121704301895 -0.000000000032 -780.121704302 17 7.779926679233e+02 -3.341655811548e+03 1.030249088356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194287. IVT= 79362 IEndB= 79362 NGot= 4160749568 MDV= 4111956822 LenX= 4111956822 LenY= 4111936781 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12702067e-01 -1.14438443e-01 -1.22474956e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 15 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004208359 0.019304573 -0.027631509 -0.002988867 -0.019344825 0.092066441 0.037568170 0.011243217 -0.026366090 -0.022546202 0.031699635 -0.011199677 0.003782350 -0.037131235 -0.033588856 -0.009767296 0.012312151 0.003346111 -0.005808037 -0.009872972 -0.007367699 0.010406154 0.002593324 -0.007831411 0.002001439 0.002798981 0.018073123 -0.011053146 -0.001792968 0.000927180 0.009425324 0.000074331 -0.006335055 0.004803058 -0.001262310 0.009829129 -0.004932006 0.004238572 0.002187146 0.003781498 -0.002029444 -0.005731909 -0.002869478 -0.005492540 -0.005568568 0.005932502 -0.006199149 0.008903729 0.002240725 0.005433476 -0.001036838 -0.004212462 0.004845830 0.004273847 -0.006145901 -0.004962964 -0.008582413 0.006301517 -0.002243171 -0.001788528 -0.000292506 0.006596257 -0.001264985 0.001895183 -0.003794513 0.005483097 -0.009602018 -0.004694130 -0.006451986 -0.006300423 0.004466493 -0.000833832 -0.005673337 -0.003014436 0.010607614 -0.000154600 -0.003772182 -0.004118060 0.092066441 0.015539574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.162086422077 -780.162176910369 -0.000090488291 -780.162173995229 0.000002915139 -780.162177596875 -0.000003601646 -780.162262078474 -0.000084481599 -780.162262599871 -0.000000521397 -780.162262577528 0.000000022342 -780.162262731232 -0.000000153703 -780.162262738756 -0.000000007524 -780.162262739677 -0.000000000921 -780.162262739768 -0.000000000091 -780.162262739762 0.000000000006 -780.162262739776 -0.000000000014 -780.162262740 13 7.768923870552e+02 -3.296765213640e+03 1.008632569866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194287. IVT= 79362 IEndB= 79362 NGot= 4160749568 MDV= 4111956822 LenX= 4111956822 LenY= 4111936781 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -76.467143 -18.705193 -14.001542 -14.000704 -13.999897 -9.922463 -9.922276 -9.921896 -9.910271 -9.909299 -6.437107 -4.653609 -4.653317 -4.652516 -0.881477 -0.818659 -0.816981 -0.805522 -0.645087 -0.641623 -0.636470 -0.592948 -0.566091 -0.502413 -0.457929 -0.441211 -0.415558 -0.412602 -0.400689 -0.397880 -0.392694 -0.373761 -0.363591 -0.348568 -0.343508 -0.333590 -0.331398 -0.329720 -0.322847 -0.308111 -0.233472 -0.210285 -0.197714 -0.189992 -0.173237 0.007780 0.054930 0.058084 0.068328 0.083013 0.088242 0.096504 0.106411 0.114749 0.119442 0.133193 0.134923 0.148243 0.151427 0.159636 0.167509 0.176004 0.186254 0.189448 0.194090 0.197993 0.202551 0.204674 0.212165 0.218237 0.236873 0.243933 0.255689 0.273726 0.277759 0.306429 0.309618 0.328693 0.335104 0.355065 0.364954 0.378814 0.387146 0.411315 0.449158 0.481788 0.519614 0.537747 0.558576 0.568412 0.577961 0.591875 0.633608 0.657509 0.715953 0.731488 0.765511 0.799840 0.835101 0.860933 0.883507 0.898631 0.900531 0.915356 0.941054 0.961354 0.971852 0.996206 1.036399 1.048537 1.055491 1.066248 1.091317 1.095069 1.106963 1.137294 1.143922 1.156415 1.166085 1.205565 1.231835 1.276369 1.306317 1.381628 1.406286 1.616105 4.698075 4.748666 4.788193 6.275694 22.513214 22.521880 22.541197 22.585111 22.589990 31.452787 31.471442 31.513340 41.546132 166.640884 106.133572 29.119407 22.049086 22.049143 22.048090 15.958504 15.959156 15.958520 15.958588 15.958531 15.608243 14.670592 14.675126 14.676849 2.173382 1.852571 2.403546 1.883840 1.445015 1.470080 1.699675 1.600793 1.574678 1.653007 1.357052 1.368341 1.329075 1.327925 1.192857 1.137053 1.043755 1.079732 1.373799 1.022711 1.035653 1.245929 1.350431 1.366484 1.216071 2.097344 1.850764 2.103981 1.716128 1.933014 1.718099 2.922552 2.022137 1.792107 2.143001 1.409548 1.229764 1.266375 1.273889 1.219433 1.290042 1.305664 1.154359 1.161335 1.209045 0.976489 1.046703 1.163356 1.143125 1.265359 1.187530 1.330048 1.304011 1.405159 1.419718 1.382434 1.544474 1.741195 1.444141 1.331288 1.436586 1.319159 1.157790 1.104578 2.164955 2.561682 1.979750 2.436238 2.375482 3.217736 1.553780 2.357960 2.219787 2.335626 2.402085 2.460982 2.597972 2.224725 2.179066 2.321996 2.461329 2.403820 2.620016 2.631361 2.974492 2.891317 2.668197 2.976269 2.943655 3.011741 3.008163 2.810649 2.997325 2.833366 2.645247 2.570565 2.646270 2.616746 2.676254 2.612514 2.550176 2.599310 2.659950 2.666282 2.681156 2.688746 2.632142 2.726785 3.460591 3.673796 3.941467 5.036971 11.484897 11.488137 11.531865 25.484797 57.389987 57.389210 57.391378 57.396083 57.395337 80.072889 80.071674 80.076193 105.848081 431.445051 7.768923870552D+02 PT2377.100S 2017-05-31T00:13:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 P O N N N C C C C C H H H H H H H H H H H H H H H H 1.359347 -0.604680 -0.464064 -0.458902 -0.656311 -0.601658 -0.611667 -0.598529 -0.608809 -0.607002 0.313070 0.241082 0.252641 0.220891 0.226680 0.240757 0.232197 0.219540 0.225397 0.263374 0.231197 0.273068 0.205258 0.231756 0.248921 0.226447 0.00000 -9.92246 -9.92228 -9.92190 -9.91027 -9.90930 -6.43711 -4.65361 -4.65332 -4.65252 -0.88148 -0.81866 -0.81698 -0.80552 -0.64509 -0.64162 -0.63647 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 0.74217 1.22744 0.95280 1.02900 1.00460 0.24025 1.82920 1.82992 1.83186 0.16618 0.16616 0.16437 0.55075 0.55557 0.59255 0.27510 0.31470 0.13833 1.13268 0.85911 0.95924 1.00916 1.19451 1.18794 0.94108 0.49590 0.50620 0.36185 1.15926 0.83120 0.80286 0.78366 0.92659 1.19898 0.92587 0.22483 0.48262 0.12676 1.15922 0.83126 0.79869 0.77858 1.09832 1.04625 0.91849 0.38426 0.31371 0.14004 1.15924 0.83125 0.80856 0.80749 0.94413 0.95955 1.18209 0.19424 0.27825 0.54372 1.17428 0.81442 0.73273 0.68860 0.89242 0.90369 0.87877 0.16423 0.17557 0.16030 1.17428 0.81442 0.73386 0.68138 0.92704 0.94450 0.80300 0.18351 0.21713 0.09563 1.17428 0.81442 0.73352 0.68215 0.94693 0.95571 0.77320 0.21290 0.21414 0.07272 1.17428 0.81443 0.73275 0.68743 0.90123 0.83344 0.94100 0.17698 0.11590 0.20260 1.17427 0.81449 0.73288 0.68565 0.80502 0.92426 0.94611 0.10873 0.18157 0.20683 0.49044 0.17601 0.51177 0.27121 0.50424 0.21562 0.51180 0.28370 0.51190 0.25214 0.51091 0.26497 0.51121 0.27557 0.51177 0.27332 0.51095 0.26857 0.51041 0.24376 0.51210 0.28115 0.50428 0.21654 0.51178 0.27304 0.50955 0.23879 0.51189 0.25395 0.51190 0.26662 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 P O N N N C C C C C H H H H H H H H H H H H H H H H 1.389070 -0.647684 -0.462624 -0.468816 -0.708500 -0.585014 -0.574761 -0.579972 -0.580034 -0.579816 0.333544 0.217014 0.280144 0.204502 0.235965 0.224124 0.213227 0.214906 0.220479 0.245828 0.206751 0.279178 0.215186 0.251665 0.234160 0.221478 0.00000 2.85625305e-01 -1.07188490e-01 -1.65613720e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7260 -0.2724 -4.2095 4.2803 -64.9960 -64.1522 -79.4240 0.1696 3.0411 1.0037 4.5281 5.3719 -9.8999 0.1696 3.0411 1.0037 18.1714 -4.9024 -49.0185 0.3395 3.2916 -8.7848 11.6173 5.8982 -7.7755 0.1544 -1038.0917 -677.7989 -666.0962 -26.8819 -56.0117 -14.0860 -15.6525 -47.3424 -11.1214 -289.0638 -275.6052 -220.2069 -2.1190 -24.4789 -5.9142 0 -780.1622627 2.537E-9 8.032E-5 3.366522,3.9938455,-7.3603675,0.1260756,2.2609758,0.7462139 C01 [X(C5H16N3O1P1)] 0.2856253 -0.1071885 -1.6561372 @ 0.000059227 -0.000036435 -0.000272036 -0.000095298 0.000027163 0.000216943 -0.000097635 0.000049823 -0.000056196 0.000196548 -0.000014167 0.000160486 -0.000217681 -0.000208649 0.000034823 -0.000005159 -0.000043301 -0.000019469 -0.000004199 -0.000007416 0.000106439 -0.000079835 0.000015046 -0.000217788 -0.000142726 0.000172812 0.000043259 0.000142658 0.000110055 0.000059601 0.000042590 0.000077205 -0.000005273 0.000012564 -0.000027615 0.000005754 0.000031628 -0.000007411 -0.000029329 0.000021166 -0.000017518 -0.000016122 -0.000001753 0.000008118 -0.000015635 0.000028545 -0.000012500 -0.000023428 0.000005378 0.000000203 -0.000028382 0.000032997 -0.000001649 0.000020418 0.000014042 0.000028565 0.000068398 0.000044904 -0.000009255 0.000034117 0.000013834 -0.000051392 -0.000006391 0.000049929 -0.000031024 -0.000007853 0.000024208 -0.000014047 0.000002896 -0.000001412 0.000019363 0.000002828 -0.000014426 -0.000039068 -0.000019797 -0.000060094 0.000013095 -0.000038262 149.046761 AuxInfo=1/0/N:10,6,7,8,9,5,3,4,2,1/E:(2,3,4,5)(7,8)/CRV:9.1,10.4/rA:26P4O1NNNCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000066283 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C5H16N3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 149.046761 0 1 AuxInfo=1/0/N:10,6,7,8,9,5,3,4,2,1/E:(2,3,4,5)(7,8)/CRV:9.1,10.4/rA:26P4O1NNNCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12926.inp" -scrdir="/scratch/" chk=000066283-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 000066283 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 31 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 1 1 1 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| 0.000562 0.000140 0.120906 0.033887 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.053296e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 731.0779970423 140 316 140 45 45 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 0 149.046761 AuxInfo=1/0/N:10,6,7,8,9,5,3,4,2,1/E:(2,3,4,5)(7,8)/CRV:9.1,10.4/rA:26P4O1NNNCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.604884 0.000000 1.763651 2.753786 0.000000 1.755742 2.742892 2.998703 0.000000 1.740495 2.928089 2.650644 2.691972 0.000000 2.780697 3.031573 1.474303 3.996991 3.960721 0.000000 2.832260 4.132479 1.472024 3.533793 3.181201 2.493183 0.000000 2.842525 4.132687 3.651088 1.468466 3.134723 4.845278 3.591011 0.000000 2.778989 3.039753 3.975289 1.471707 4.021046 4.575710 4.662907 2.496975 0.000000 2.819429 3.658786 4.084894 3.209907 1.474799 5.350805 4.572988 3.505266 4.376634 0.000000 2.342468 3.372923 2.660056 3.598356 1.023744 3.878385 3.110455 3.995541 4.917776 2.132326 0.000000 3.621696 3.875698 2.120569 4.974335 4.477467 1.107709 2.794451 5.715785 5.658222 5.908520 4.143598 0.000000 2.745509 2.384355 2.107562 4.059515 4.081204 1.102823 3.421131 5.169896 4.422810 5.327357 4.071779 1.798299 0.000000 3.393822 3.667873 2.157737 4.196617 4.736109 1.112047 2.777019 4.944841 4.554460 6.100505 4.781684 1.798378 1.801631 0.000000 2.891084 4.406300 2.124342 3.367728 2.700492 3.434035 1.102936 3.103746 4.693777 3.933446 2.697347 3.760823 4.226634 3.802856 0.000000 3.694174 4.846755 2.116776 4.607720 3.847058 2.736537 1.107752 4.663440 5.729321 5.262624 3.489508 2.578298 3.746248 3.085145 1.787679 0.000000 3.389309 4.628389 2.159092 3.649964 4.021629 2.828502 1.113015 3.552373 4.566459 5.330756 4.122872 3.255462 3.799266 2.656612 1.800824 1.793208 0.000000 3.456448 4.729201 3.833291 2.153136 3.977386 4.874854 3.513422 1.111991 2.841977 4.547979 4.721210 5.736214 5.343872 4.739867 3.185245 4.567502 3.136306 0.000000 3.668306 4.778349 4.704457 2.118363 3.794932 5.882155 4.685983 1.108970 2.739414 3.748250 4.729964 6.780418 6.111280 5.977328 4.119823 5.744787 4.635773 1.793069 0.000000 2.881099 4.374553 3.497054 2.117903 2.594543 4.872055 3.215784 1.102799 3.432024 3.002116 3.330544 5.585520 5.301828 5.132662 2.446346 4.181256 3.410851 1.800850 1.789466 0.000000 3.429422 3.759718 4.211007 2.151641 4.782821 4.637042 4.717875 2.805851 1.111276 5.308678 5.612320 5.728536 4.613888 4.347839 4.880210 5.772253 4.362274 2.699699 3.123526 3.824260 0.000000 2.735888 2.387253 3.985680 2.106058 4.168001 4.327845 4.968780 3.423009 1.102902 4.561933 4.980160 5.406996 3.920275 4.389599 5.146427 5.953769 4.987376 3.824773 3.735777 4.218756 1.803615 0.000000 3.594008 3.813696 4.957215 2.122882 4.534320 5.652122 5.571333 2.778869 1.108481 4.543183 5.511190 6.722313 5.465589 5.661078 5.444619 6.657732 5.487836 3.238687 2.557888 3.745756 1.798273 1.795240 0.000000 2.896578 3.678357 4.398690 2.686709 2.109541 5.638897 4.893542 2.948322 3.673514 1.103159 3.010501 6.356947 5.574860 6.241786 4.272510 5.742580 5.463156 4.055052 2.941604 2.725106 4.645535 3.977989 3.637681 0.000000 3.313169 3.699768 4.636402 3.943647 2.163631 5.732237 5.340261 4.482332 4.918625 1.108370 2.558429 6.235552 5.525548 6.577628 4.820677 5.946377 6.164947 5.534658 4.679422 4.079147 5.931492 4.882234 5.050251 1.788042 0.000000 3.703649 4.709930 4.713019 3.966839 2.122099 6.073108 4.907133 3.885333 5.221835 1.105270 2.502656 6.532464 6.186174 6.814619 4.079078 5.502736 5.679490 4.880556 4.041753 3.146324 6.085282 5.541710 5.322355 1.788179 1.800448 0.000000 C5H16N3OP 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 0 149.046761 AuxInfo=1/0/N:10,6,7,8,9,5,3,4,2,1/E:(2,3,4,5)(7,8)/CRV:9.1,10.4/rA:26P4O1NNNCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2318133 0.9211231 0.8462263 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= 4656 NPrTT= 22412 LenC2= 4521 LenP2D= 15054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.11D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -779.750952862583 -779.520596443950 0.230356418633 -779.913676576910 -0.393080132960 -780.108512552442 -0.194835975533 -780.158431925919 -0.049919373477 -780.161379402286 -0.002947476366 -780.162157627766 -0.000778225480 -780.162233322006 -0.000075694240 -780.162241823165 -0.000008501160 -780.162243526405 -0.000001703240 -780.162201378638 0.000042147767 -780.162201671004 -0.000000292365 -780.162201628000 0.000000043004 -780.162201845855 -0.000000217854 -780.162201858176 -0.000000012322 -780.162201858592 -0.000000000415 -780.162201858665 -0.000000000073 -780.162201858677 -0.000000000012 -780.162201858667 0.000000000009 -780.162201859 19 7.768926821979e+02 -3.296766037687e+03 1.008633156588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194523. IVT= 79598 IEndB= 79598 NGot= 4160749568 MDV= 4111956586 LenX= 4111956586 LenY= 4111936545 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= 9870 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= 4160749164 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122542. 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= 9870 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= 5.28D-15 1.23D-09 XBig12= 1.08D+02 3.36D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.28D-15 1.23D-09 XBig12= 2.29D+01 1.14D+00. 78 vectors produced by pass 2 Test12= 5.28D-15 1.23D-09 XBig12= 4.87D-02 4.04D-02. 78 vectors produced by pass 3 Test12= 5.28D-15 1.23D-09 XBig12= 1.11D-05 3.51D-04. 36 vectors produced by pass 4 Test12= 5.28D-15 1.23D-09 XBig12= 3.17D-10 2.21D-06. 4 vectors produced by pass 5 Test12= 5.28D-15 1.23D-09 XBig12= 1.92D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.108 1.131 98.095 -0.790 1.384 93.453 167.085 5.305 152.915 -4.693 11.161 168.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645.100S 2017-05-31T00:15:18.000+02:00 -76.46713 -18.70518 -14.00159 -14.00062 -13.99988 -9.92244 -9.92228 -9.92190 -9.91028 -9.90928 -6.43709 -4.65359 -4.65330 -4.65250 -0.88147 -0.81865 -0.81697 -0.80552 -0.64508 -0.64162 -0.63647 -0.59295 -0.56608 -0.50241 -0.45791 -0.44122 -0.41555 -0.41260 -0.40068 -0.39788 -0.39268 -0.37377 -0.36359 -0.34857 -0.34350 -0.33359 -0.33139 -0.32972 -0.32284 -0.30810 -0.23346 -0.21027 -0.19771 -0.18998 -0.17323 0.00779 0.05495 0.05808 0.06833 0.08302 0.08825 0.09651 0.10641 0.11474 0.11945 0.13319 0.13491 0.14825 0.15143 0.15965 0.16752 0.17604 0.18620 0.18943 0.19411 0.19802 0.20256 0.20468 0.21217 0.21823 0.23688 0.24395 0.25568 0.27374 0.27776 0.30641 0.30964 0.32875 0.33510 0.35511 0.36495 0.37882 0.38715 0.41131 0.44919 0.48186 0.51969 0.53770 0.55864 0.56843 0.57789 0.59200 0.63363 0.65750 0.71596 0.73154 0.76548 0.79986 0.83508 0.86094 0.88353 0.89866 0.90055 0.91538 0.94103 0.96134 0.97187 0.99621 1.03641 1.04858 1.05549 1.06623 1.09130 1.09510 1.10695 1.13731 1.14394 1.15642 1.16609 1.20558 1.23183 1.27637 1.30632 1.38166 1.40627 1.61617 4.69808 4.74871 4.78821 6.27572 22.51322 22.52190 22.54120 22.58512 22.59000 31.45280 31.47146 31.51336 41.54614 166.64090 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 P O N N N C C C C C H H H H H H H H H H H H H H H H 1.389596 -0.647907 -0.462791 -0.468783 -0.708565 -0.584849 -0.574859 -0.579864 -0.580340 -0.579926 0.333524 0.217023 0.280090 0.204477 0.235975 0.224151 0.213214 0.214916 0.220459 0.245800 0.206810 0.279268 0.215185 0.251694 0.234183 0.221519 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 P O N N N C C C C C 1.389596 -0.647907 -0.462791 -0.468783 -0.375041 0.116741 0.098481 0.101312 0.120922 0.127470 0.00000 -1.69372862e-01 3.96351848e-01 1.62776854e+00 1.11107552e+02 1.13123301e+00 9.80952276e+01 -7.89790665e-01 1.38379320e+00 9.34534166e+01 -22.0855 -12.6174 0.0004 0.0016 0.0022 15.3319 36.9491 89.1310 93.4601 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 35.3057 89.0616 93.4261 103.7047 121.6397 130.9553 158.6172 201.8001 207.2655 214.4492 232.4428 247.0036 263.4275 285.8680 309.9134 314.2315 354.5678 398.0186 433.9846 461.8309 560.5679 573.9714 665.6888 771.2307 952.8605 961.1822 1011.2917 1059.4178 1063.4929 1089.6493 1095.9025 1106.8296 1107.6324 1115.3770 1131.2184 1137.0053 1200.6085 1214.2234 1263.7606 1271.6604 1382.3449 1414.9078 1420.5493 1429.2310 1432.4455 1437.8854 1461.3288 1471.9523 1476.6094 1478.6119 1479.0905 1483.5835 1486.5593 1492.6744 1494.8881 1502.0822 2917.9698 2925.1934 2928.8640 2934.4681 2962.2354 2996.5941 3005.8794 3006.8025 3011.6325 3045.0716 3084.6980 3087.8941 3088.6125 3090.8473 3091.2897 3537.1888 2.6574 2.6470 1.9801 2.2226 1.6170 1.5981 2.6753 2.9340 1.1081 1.1797 1.4558 1.2616 2.9748 3.4200 3.6037 3.3471 3.5891 3.3584 3.7402 3.6770 2.0776 2.4353 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