Gaussian 09 GINC-KIMIK2069 CBGUSER 000135921 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 106.059 0 1 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/CRV:1.3,4.3,5.3,7.1/rA:17OO1NCC3C3C3CHHHHHHHHH/rB:;;s3;s4;s1s2s5;s5;s1;s4;s4;s3;s3;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28235.inp" -scrdir="/scratch/" chk=000135921.chk nprocshared=4 mem=3GB #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 000135921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 7 7 8 8 8 6 8 6 4 11 12 5 9 10 6 7 13 14 15 16 17 1.3607 1.4315 1.2231 1.4607 1.0189 1.019 1.5051 1.0957 1.0962 1.4908 1.342 1.0854 1.0851 1.0941 1.0933 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 11 3 3 3 5 5 9 4 4 6 1 1 2 5 5 13 1 1 1 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 11 12 12 5 9 10 9 10 10 6 7 7 2 5 5 13 14 14 15 16 17 16 17 17 115.7079 110.0474 109.9482 106.8394 112.4252 109.2434 108.0546 110.0797 110.8233 105.9864 121.1448 122.1932 116.6427 125.8581 109.676 124.4659 120.9653 122.336 116.6984 110.2294 108.1025 110.2531 108.7296 110.7241 108.7344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 6 11 11 11 12 12 12 3 3 9 9 10 10 4 4 7 7 4 4 6 6 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 2 5 15 16 17 5 9 10 5 9 10 6 7 6 7 6 7 1 2 1 2 13 14 13 14 0.0075 -179.8973 -61.3532 179.9289 61.1916 59.9165 -62.5942 -177.4672 -57.5028 179.9865 65.1135 -64.4317 117.2237 57.6059 -120.7387 174.5263 -3.8182 -28.532 151.5616 149.9007 -30.0057 -0.8762 178.919 -179.2911 0.5041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2160 LenP2D= 7968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.81D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00870 0.01013 0.01263 0.01501 0.02229 0.02646 0.02881 0.02977 0.05176 0.05916 0.06605 0.10102 0.10435 0.10730 0.13591 0.15149 0.15999 0.16018 0.16034 0.16078 0.16228 0.16976 0.22135 0.23765 0.24987 0.25208 0.25990 0.30041 0.31572 0.33960 0.34129 0.34286 0.34349 0.34383 0.34880 0.35376 0.35439 0.36935 0.41184 0.44552 0.44893 0.50867 0.59109 0.92349 RFO step: Lambda=-3.30892092D-07. 1 2 3 0.00131362 0.00000166 0.00000000 0.00000137 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.65937 2.80119 2.37108 2.79082 1.93614 1.93672 2.89436 2.08664 2.08944 2.83589 2.57538 2.07142 2.07083 2.08446 2.07705 2.08408 2.01174 1.96960 1.99016 1.96007 1.99978 1.87922 1.89904 1.91686 1.89470 1.87001 2.08037 2.15276 2.04988 2.12830 1.94265 2.21209 2.11401 2.11129 2.05788 1.92508 1.83026 1.92331 1.94214 1.90250 1.93997 0.01799 -3.10672 -1.05607 3.13447 1.04532 1.21117 -0.92673 -2.94791 -1.05251 3.09278 1.07159 -1.14208 1.97897 0.97529 -2.18683 3.01463 -0.14750 -0.05266 3.10681 3.10827 -0.01545 0.03760 -3.10385 -3.12420 0.01754 0.00001 -0.00013 0.00023 0.00018 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00013 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00011 -0.00003 0.00006 0.00001 -0.00001 -0.00005 0.00002 0.00000 0.00003 0.00004 0.00004 -0.00007 -0.00006 0.00012 -0.00006 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 0.00004 0.00002 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00004 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00008 -0.00003 -0.00004 -0.00001 0.00004 0.00007 0.00000 -0.00001 0.00008 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00017 0.00002 -0.00002 -0.00003 0.00007 -0.00016 0.00013 -0.00004 0.00003 0.00013 -0.00012 -0.00002 -0.00014 0.00011 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00010 -0.00001 -0.00006 0.00001 -0.00004 0.00044 -0.00039 -0.00020 -0.00018 -0.00019 -0.00011 -0.00031 -0.00030 0.00007 -0.00013 -0.00012 -0.00108 -0.00121 -0.00092 -0.00104 -0.00083 -0.00095 0.00214 0.00125 0.00226 0.00137 0.00038 0.00012 0.00025 0.00000 -0.00005 -0.00039 0.00025 0.00067 0.00013 0.00007 -0.00008 -0.00011 -0.00001 -0.00010 -0.00015 -0.00002 -0.00002 0.00003 -0.00006 0.00003 0.00014 -0.00076 -0.00063 -0.00036 -0.00009 -0.00020 -0.00026 0.00028 -0.00006 0.00037 -0.00007 0.00024 -0.00015 0.00005 0.00018 -0.00024 0.00006 -0.00004 -0.00002 0.00009 -0.00004 0.00013 0.00007 -0.00036 0.00013 0.00037 0.00061 -0.00063 -0.00073 -0.00093 -0.00082 -0.00096 -0.00115 0.00098 0.00084 0.00065 -0.00103 -0.00024 -0.00115 -0.00036 -0.00059 0.00020 0.00096 0.00121 0.00021 0.00046 -0.00025 -0.00041 0.00054 0.00037 -0.00008 -0.00047 0.00022 0.00063 0.00012 0.00011 -0.00001 -0.00011 -0.00002 -0.00002 -0.00016 0.00000 -0.00001 0.00005 -0.00003 0.00004 0.00014 -0.00094 -0.00061 -0.00039 -0.00012 -0.00014 -0.00042 0.00041 -0.00010 0.00040 0.00006 0.00012 -0.00017 -0.00008 0.00030 -0.00020 0.00006 -0.00002 -0.00004 0.00009 0.00006 0.00012 0.00001 -0.00035 0.00009 0.00081 0.00021 -0.00082 -0.00091 -0.00112 -0.00093 -0.00127 -0.00145 0.00105 0.00071 0.00053 -0.00211 -0.00145 -0.00207 -0.00140 -0.00142 -0.00075 0.00310 0.00246 0.00247 0.00183 0.00013 -0.00029 0.00079 0.00037 2.65928 2.80073 2.37130 2.79146 1.93626 1.93683 2.89435 2.08653 2.08941 2.83586 2.57523 2.07142 2.07082 2.08451 2.07702 2.08412 2.01188 1.96866 1.98955 1.95968 1.99966 1.87909 1.89863 1.91727 1.89461 1.87040 2.08044 2.15288 2.04971 2.12821 1.94295 2.21189 2.11407 2.11127 2.05784 1.92517 1.83032 1.92343 1.94215 1.90215 1.94006 0.01881 -3.10651 -1.05690 3.13356 1.04420 1.21024 -0.92800 -2.94936 -1.05146 3.09348 1.07212 -1.14420 1.97753 0.97323 -2.18824 3.01321 -0.14825 -0.04956 3.10927 3.11074 -0.01362 0.03773 -3.10414 -3.12341 0.01791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000053 0.005127 0.001314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.414296e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 3 4 4 4 5 5 7 7 8 8 8 6 8 6 4 11 12 5 9 10 6 7 13 14 15 16 17 1.4073 1.4823 1.2547 1.4768 1.0246 1.0249 1.5316 1.1042 1.1057 1.5007 1.3628 1.0962 1.0958 1.1031 1.0991 1.1028 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 11 3 3 3 5 5 9 4 4 6 1 1 2 5 5 13 1 1 1 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 11 12 12 5 9 10 9 10 10 6 7 7 2 5 5 13 14 14 15 16 17 16 17 17 115.2645 112.8497 114.0276 112.3036 114.5792 107.6715 108.8071 109.8281 108.5586 107.1434 119.1967 123.3439 117.4495 121.9425 111.3059 126.7436 121.124 120.9681 117.9079 110.2991 104.866 110.1976 111.2763 109.0054 111.152 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 8 8 6 6 6 11 11 11 12 12 12 3 3 9 9 10 10 4 4 7 7 4 4 6 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 6 6 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 2 5 15 16 17 5 9 10 5 9 10 6 7 6 7 6 7 1 2 1 2 13 14 13 1.0309 -178.0021 -60.5086 179.592 59.8924 69.3951 -53.0977 -168.9029 -60.3043 177.203 61.3977 -65.4365 113.3869 55.8803 -125.2963 172.7258 -8.4508 -3.017 178.0071 178.0906 -0.8853 2.1541 -177.8376 -179.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 106.059 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/CRV:1.3,4.3,5.3,7.1/rA:17OO1NCC3C3C3CHHHHHHHHH/rB:;;s3;s4;s1s2s5;s5;s1;s4;s4;s3;s3;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.301507 0.000000 3.250941 4.102784 0.000000 2.799907 3.705459 1.460750 0.000000 2.332334 2.404578 2.465081 1.505123 0.000000 1.360658 1.223059 3.161055 2.609375 1.490783 0.000000 3.499415 2.848781 3.497146 2.493761 1.342048 2.412024 0.000000 1.431547 2.714556 4.450584 4.207387 3.663825 2.364447 4.717276 0.000000 2.580947 4.094393 2.095110 1.095737 2.144405 2.883591 3.206976 3.930241 0.000000 3.836620 4.532794 2.080412 1.096240 2.154118 3.519569 2.613184 5.260992 1.750434 0.000000 2.727935 3.737501 1.018920 2.047540 2.683516 2.859148 3.887102 3.718120 2.405996 2.935541 0.000000 3.851187 4.147296 1.018971 2.046394 2.664176 3.431317 3.415673 5.006287 2.945557 2.403758 1.636471 0.000000 4.394113 3.922557 3.748102 2.724144 2.116186 3.423724 1.085428 5.693492 3.487424 2.381327 4.370880 3.586776 0.000000 3.856629 2.603344 4.414272 3.495770 2.129915 2.624120 1.085141 4.850705 4.132184 3.697008 4.658316 4.266632 1.847723 0.000000 2.080781 2.718338 4.528159 4.591620 4.027933 2.666595 5.071343 1.094133 4.505079 5.673779 3.668564 4.937205 6.069971 5.158836 0.000000 2.053577 3.784874 4.819969 4.630108 4.384301 3.272223 5.526675 1.093278 4.126355 5.671806 4.057073 5.520907 6.429704 5.770013 1.777803 0.000000 2.081125 2.716575 5.282199 4.825655 4.026554 2.665815 4.851348 1.094202 4.560559 5.809261 4.644976 5.778894 5.871346 4.772513 1.800475 1.777912 0.000000 2.8133435 1.6174458 1.1856578 -9.92368 -9.92191 -9.90578 -1.04002 -0.95720 -0.82188 -0.73564 -0.67878 -0.60643 -0.56714 -0.50509 -0.46231 -0.45137 -0.43911 -0.42520 -0.39675 -0.39313 -0.38006 -0.36162 -0.34550 -0.32478 -0.31039 -0.27032 -0.25456 -0.23298 -0.18551 -0.07844 0.01045 0.04680 0.08180 0.09176 0.11806 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0.02469 0.00026 -0.00806 -0.07950 -0.14798 0.43763 -0.58025 -0.96884 0.07164 0.12626 -0.24965 -0.19801 0.31470 0.09108 1.78898 0.15512 0.52788 -0.69330 0.17942 0.11957 0.03816 -0.07983 0.29458 0.06910 0.27508 -0.09355 0.18971 0.19541 0.22416 0.18702 -0.00061 0.05592 0.42397 0.29283 0.16223 0.01115 0.02627 -0.30997 -0.03042 -0.30759 0.23924 0.20755 0.56025 0.38592 -0.04798 -1.50213 0.11320 0.10911 0.27143 -0.11937 0.53578 -0.91388 -0.93151 -1.69555 -0.70787 -0.18405 0.15960 -0.17578 0.13711 -0.02123 0.47162 0.28763 0.00936 -0.17904 0.01562 0.00978 -0.01491 -0.00328 0.05908 -0.01064 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 10 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|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 1.13231 0.85935 0.94817 0.87196 1.05810 1.15845 1.24007 0.21188 0.32373 0.43747 1.13248 0.85920 0.97513 0.83958 1.25506 1.10957 1.03473 0.37045 0.31437 0.32400 1.15941 0.83098 0.85182 0.75372 1.03038 1.10592 0.92330 0.27892 0.41143 0.15232 1.17424 0.81421 0.73049 0.66750 0.94019 0.87118 0.85809 0.21266 0.15954 0.11960 1.17442 0.81396 0.76697 0.33153 0.86647 0.94700 0.77777 -0.11450 -0.14008 0.20555 1.17453 0.81390 0.80519 0.24250 0.92099 0.79162 0.77717 0.08576 0.12244 0.14404 1.17443 0.81414 0.75682 0.63629 0.94088 0.95197 0.72921 0.26845 0.15307 0.25456 1.17427 0.81434 0.75097 0.65836 0.70542 0.98343 0.98012 0.05466 0.20549 0.19440 0.51479 0.24110 0.51791 0.25725 0.50923 0.22011 0.50958 0.23035 0.51773 0.25111 0.51370 0.22971 0.51413 0.24546 0.51575 0.24507 0.51365 0.24289 -0.8532 0.3379 0.5657 1.0780 -43.0291 -53.1789 -47.9178 -10.2634 -1.5662 -2.7602 5.0128 -5.1370 0.1241 -10.2634 -1.5662 -2.7602 -20.0835 -19.5149 -5.4489 -12.5307 -5.6393 6.8606 2.2722 5.0961 6.0575 4.6586 -730.8791 -449.8365 -128.5200 -48.5961 -4.2224 -42.7020 8.1335 -7.0910 0.6775 -230.3318 -146.4759 -96.3362 1.7927 3.8050 4.9947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/CRV:1.3,4.3,5.3,7.1/rA:17OO1NCC3C3C3CHHHHHHHHH/rB:;;s3;s4;s1s2s5;s5;s1;s4;s4;s3;s3;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.328767 0.000000 2.996198 4.385595 0.000000 2.760163 3.804767 1.476839 0.000000 2.401496 2.465619 2.531537 1.531631 0.000000 1.407277 1.254724 3.215559 2.615418 1.500686 0.000000 3.649932 2.886791 3.562985 2.549097 1.362834 2.448448 0.000000 1.482329 2.717880 4.329316 4.239539 3.765799 2.440976 4.882362 0.000000 2.637134 4.082126 2.095319 1.104202 2.170825 2.868586 3.285156 4.016764 0.000000 3.842865 4.609106 2.111027 1.105682 2.155555 3.518573 2.639103 5.323487 1.778074 0.000000 2.448203 4.184374 1.024561 2.099026 2.866158 3.048829 4.073719 3.589722 2.385166 2.984020 0.000000 3.619593 4.603894 1.024871 2.112816 2.816301 3.579615 3.558643 4.897502 2.986699 2.469580 1.702086 0.000000 4.544459 3.982888 3.815303 2.792527 2.145507 3.467505 1.096150 5.866293 3.586937 2.423204 4.537622 3.713900 0.000000 4.024754 2.571078 4.471456 3.547946 2.143620 2.647742 1.095836 5.020775 4.208094 3.732219 4.847314 4.405290 1.877991 0.000000 2.132723 2.696783 4.668747 4.762887 4.127221 2.733664 5.111713 1.103050 4.759916 5.837396 3.907552 5.035549 6.135548 5.108241 0.000000 2.059463 3.785706 4.494611 4.594873 4.460028 3.323422 5.693709 1.099128 4.209732 5.687109 3.626751 5.164180 6.602987 5.963685 1.817876 0.000000 2.131295 2.699922 5.123419 4.754197 4.101421 2.727516 5.072340 1.102848 4.430461 5.775404 4.495424 5.724934 6.086749 5.072746 1.795917 1.816360 0.000000 2.6770774 1.6719436 1.1076213 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2158 LenP2D= 7937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.84D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -400.389634949140 -400.450985870560 -0.061350921420 -400.498538996390 -0.047553125830 -400.189470495014 0.309068501376 -400.562930393077 -0.373459898063 -400.587621309816 -0.024690916739 -400.588596074902 -0.000974765086 -400.588626505670 -0.000030430768 -400.588630141370 -0.000003635700 -400.588631299704 -0.000001158334 -400.588670305675 -0.000039005972 -400.588670417408 -0.000000111733 -400.588670413436 0.000000003972 -400.588670421970 -0.000000008534 -400.588670423120 -0.000000001150 -400.588670423172 -0.000000000052 -400.588670423193 -0.000000000020 -400.588670423194 -0.000000000001 -400.588670423 18 3.992940387258e+02 -1.698745459126e+03 5.179600905260e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12747976. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.35684543e-01 1.32930066e-01 2.22549668e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.005630867 0.020684886 0.011395200 -0.030825561 -0.028104511 -0.022159932 -0.000910455 0.006867127 -0.008681449 -0.000068643 0.001601889 0.010351709 0.000793248 -0.000545537 0.007307593 0.041386095 0.009532192 0.011190513 0.008315417 -0.015565515 0.000096187 -0.023027946 0.007846218 -0.000346237 -0.003259647 0.004627904 0.002761646 0.004427112 -0.004375472 0.001668274 -0.008553951 0.010008961 -0.001329599 0.008785699 -0.002310605 -0.007906067 0.007277595 -0.001098732 0.002650472 -0.004235929 -0.005233619 -0.003014923 -0.003765916 -0.002825505 -0.006319564 0.002761255 0.004518101 0.003567978 -0.004729241 -0.005627781 -0.001231803 0.041386095 0.011389430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -400.599918214430 -400.600009678691 -0.000091464261 -400.600007335165 0.000002343526 -400.600010817580 -0.000003482415 -400.600046383298 -0.000035565718 -400.600045530182 0.000000853116 -400.600046576650 -0.000001046467 -400.600046580097 -0.000000003448 -400.600046595136 -0.000000015038 -400.600046595182 -0.000000000046 -400.600046595230 -0.000000000048 -400.600046595234 -0.000000000005 -400.600046595 12 3.987164231199e+02 -1.687120497640e+03 5.126633220543e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12747103. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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= 4851 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 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 -18.812949 -18.762146 -13.972481 -10.031433 -9.955172 -9.930131 -9.929157 -9.913825 -1.010031 -0.931992 -0.803595 -0.727709 -0.664824 -0.603921 -0.564205 -0.491969 -0.459521 -0.436844 -0.427777 -0.415454 -0.393567 -0.384579 -0.378255 -0.358380 -0.343144 -0.324924 -0.311610 -0.262803 -0.248354 -0.232612 -0.177610 -0.090415 0.015487 0.035556 0.083611 0.092662 0.112680 0.124420 0.134881 0.145422 0.156867 0.166383 0.168839 0.185670 0.197456 0.215529 0.228767 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|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 1.13241 0.85928 0.95026 0.89852 1.03957 1.11621 1.25623 0.24635 0.31357 0.48002 1.13254 0.85915 0.97654 0.85485 1.21027 1.14290 1.02171 0.35048 0.32089 0.37534 1.15932 0.83119 0.83769 0.74210 1.05640 1.07831 0.93849 0.31995 0.39996 0.18095 1.17431 0.81423 0.72930 0.67708 0.93309 0.84902 0.85708 0.20502 0.13320 0.13394 1.17449 0.81400 0.76707 0.35797 0.85756 0.93517 0.76957 -0.11205 -0.14584 0.21248 1.17466 0.81388 0.80699 0.27457 0.91702 0.78538 0.73366 0.07555 0.08614 0.17584 1.17446 0.81418 0.75765 0.64822 0.94457 0.94207 0.71171 0.24943 0.14727 0.25366 1.17437 0.81432 0.75163 0.67135 0.67663 0.97454 0.97724 0.05716 0.20120 0.20435 0.51203 0.25504 0.51455 0.27048 0.49829 0.20831 0.50274 0.23464 0.51219 0.25908 0.50715 0.23791 0.50947 0.24752 0.51309 0.25493 0.50948 0.24523 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C H H H H H H H H H -0.292422 -0.244683 -0.544366 -0.506280 0.369582 0.156298 -0.643221 -0.502776 0.232929 0.214969 0.293404 0.262622 0.228732 0.254933 0.243014 0.231976 0.245289 0.00000 -1.37115236e-01 2.88876825e-01 -8.99231917e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3485 0.7343 -0.2286 0.8443 -43.2731 -53.1999 -46.4356 -11.0902 -0.8640 -1.4354 4.3631 -5.5637 1.2006 -11.0902 -0.8640 -1.4354 -15.2780 -9.4438 -11.3439 -6.9439 -1.2212 -0.5463 0.7068 4.8961 -2.0742 1.1300 -742.8002 -499.6066 -94.9542 -48.0800 -6.5401 -46.2358 15.7799 -11.1264 11.3427 -242.7330 -140.4792 -98.0166 1.8383 -0.5196 13.9660 0 -400.6000466 6.524E-9 9.874E-5 3.2438424,-4.1364493,0.892607,-8.2452949,-0.6423426,-1.0671588 C01[X(C5H9N1O2)] -0.1371152 0.2888768 -0.0899232 @ -0.000175951 0.000018035 -0.000077638 -0.000138457 -0.000174647 -0.000069918 0.000134917 0.000204003 -0.000184623 -0.000125056 -0.000133003 0.000289183 0.000100356 -0.000114386 -0.000096620 0.000204574 0.000198152 0.000166037 -0.000064174 0.000085593 -0.000009116 0.000128648 0.000060572 0.000045354 0.000001729 0.000008254 -0.000050066 0.000001429 0.000008529 -0.000061834 -0.000035213 -0.000051897 0.000048623 -0.000008303 -0.000038307 0.000005152 -0.000015344 -0.000000592 0.000014895 -0.000004984 0.000016496 0.000013127 -0.000012269 -0.000029850 0.000005342 0.000017575 -0.000023769 -0.000005682 -0.000009478 -0.000033183 -0.000032217 106.059 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/CRV:1.3,4.3,5.3,7.1/rA:17OO1NCC3C3C3CHHHHHHHHH/rB:;;s3;s4;s1s2s5;s5;s1;s4;s4;s3;s3;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000135921 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/CRV:1.3,4.3,5.3,7.1/rA:17OO1NCC3C3C3CHHHHHHHHH/rB:;;s3;s4;s1s2s5;s5;s1;s4;s4;s3;s3;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28711.inp" -scrdir="/scratch/" chk=000135921-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000135921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 0 0 0 0 0 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 (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| 0.000288 0.000104 0.016979 0.005589 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.616552e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 375.1407168259 98 228 98 31 31 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/CRV:1.3,4.3,5.3,7.1/rA:17OO1NCC3C3C3CHHHHHHHHH/rB:;;s3;s4;s1s2s5;s5;s1;s4;s4;s3;s3;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.328767 0.000000 2.996199 4.385594 0.000000 2.760164 3.804767 1.476839 0.000000 2.401496 2.465619 2.531537 1.531631 0.000000 1.407278 1.254723 3.215559 2.615418 1.500686 0.000000 3.649932 2.886790 3.562985 2.549097 1.362834 2.448447 0.000000 1.482328 2.717880 4.329317 4.239540 3.765800 2.440977 4.882362 0.000000 2.637134 4.082125 2.095319 1.104202 2.170825 2.868586 3.285156 4.016764 0.000000 3.842866 4.609106 2.111026 1.105682 2.155555 3.518573 2.639103 5.323487 1.778074 0.000000 2.448203 4.184373 1.024561 2.099025 2.866158 3.048829 4.073719 3.589722 2.385165 2.984020 0.000000 3.619593 4.603894 1.024870 2.112816 2.816301 3.579615 3.558643 4.897502 2.986699 2.469580 1.702087 0.000000 4.544459 3.982888 3.815303 2.792527 2.145507 3.467505 1.096150 5.866293 3.586938 2.423204 4.537621 3.713900 0.000000 4.024754 2.571078 4.471455 3.547945 2.143619 2.647741 1.095835 5.020774 4.208093 3.732219 4.847314 4.405290 1.877991 0.000000 2.132723 2.696783 4.668746 4.762886 4.127221 2.733664 5.111712 1.103050 4.759916 5.837395 3.907551 5.035548 6.135548 5.108240 0.000000 2.059463 3.785705 4.494611 4.594874 4.460028 3.323423 5.693709 1.099128 4.209733 5.687109 3.626751 5.164181 6.602987 5.963684 1.817876 0.000000 2.131295 2.699922 5.123420 4.754197 4.101421 2.727517 5.072340 1.102849 4.430462 5.775405 4.495424 5.724934 6.086749 5.072746 1.795917 1.816360 0.000000 C5H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/CRV:1.3,4.3,5.3,7.1/rA:17OO1NCC3C3C3CHHHHHHHHH/rB:;;s3;s4;s1s2s5;s5;s1;s4;s4;s3;s3;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 2.6770778 1.6719435 1.1076213 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= 2211 NPrTT= 11221 LenC2= 2158 LenP2D= 7937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.84D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -400.406500261570 -400.460473240714 -0.053972979145 -400.491578915675 -0.031105674961 -400.212237557393 0.279341358283 -400.581234139300 -0.368996581907 -400.598592765080 -0.017358625780 -400.600011505134 -0.001418740054 -400.600061741646 -0.000050236512 -400.600066100134 -0.000004358488 -400.600069767024 -0.000003666890 -400.600038705294 0.000031061730 -400.600038763824 -0.000000058530 -400.600038741476 0.000000022348 -400.600038788430 -0.000000046954 -400.600038791369 -0.000000002939 -400.600038791583 -0.000000000214 -400.600038791600 -0.000000000017 -400.600038791603 -0.000000000004 -400.600038792 18 3.987164475752e+02 -1.687120517042e+03 5.126633138497e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12747267. IVT= 48736 IEndB= 48736 NGot= 402653184 MDV= 390835923 LenX= 390835923 LenY= 390825878 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12741955. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.85D-15 1.85D-09 XBig12= 1.70D+02 7.52D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.85D-15 1.85D-09 XBig12= 7.04D+01 1.69D+00. 51 vectors produced by pass 2 Test12= 3.85D-15 1.85D-09 XBig12= 1.62D-01 5.66D-02. 51 vectors produced by pass 3 Test12= 3.85D-15 1.85D-09 XBig12= 3.98D-05 8.16D-04. 27 vectors produced by pass 4 Test12= 3.85D-15 1.85D-09 XBig12= 2.95D-09 8.90D-06. 3 vectors produced by pass 5 Test12= 3.85D-15 1.85D-09 XBig12= 1.95D-13 6.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 234 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.293 10.258 83.104 -0.493 1.827 44.840 128.441 21.751 166.429 -1.847 9.254 68.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT289.900S 2017-07-11T02:03:36.000+02:00 -18.81295 -18.76215 -13.97249 -10.03143 -9.95517 -9.93013 -9.92916 -9.91383 -1.01003 -0.93199 -0.80360 -0.72771 -0.66482 -0.60392 -0.56421 -0.49197 -0.45952 -0.43684 -0.42778 -0.41545 -0.39357 -0.38458 -0.37825 -0.35838 -0.34314 -0.32492 -0.31161 -0.26280 -0.24835 -0.23261 -0.17762 -0.09042 0.01549 0.03556 0.08362 0.09267 0.11268 0.12442 0.13488 0.14542 0.15687 0.16637 0.16884 0.18567 0.19745 0.21553 0.22877 0.23168 0.24912 0.26760 0.27625 0.29669 0.30458 0.32905 0.33730 0.36175 0.37345 0.38018 0.42749 0.44571 0.46685 0.49384 0.51046 0.54559 0.57933 0.58205 0.61234 0.67084 0.71149 0.74787 0.78399 0.80779 0.82066 0.84023 0.89351 0.94131 0.95943 0.99002 0.99685 1.03359 1.05675 1.08700 1.11417 1.12973 1.19698 1.21708 1.24938 1.45961 1.64345 1.73291 22.30513 22.50210 22.54369 22.61447 22.68202 31.46361 41.49965 41.54957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C H H H H H H H H H -0.292445 -0.244716 -0.544420 -0.506241 0.369664 0.156339 -0.643279 -0.502827 0.232913 0.214962 0.293411 0.262635 0.228741 0.254952 0.243023 0.231989 0.245299 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.292445 -0.244716 0.011626 -0.058365 0.369664 0.156339 -0.159586 0.217483 0.00000 -1.56025527e-01 -2.85235314e-01 6.83114793e-02 8.12927277e+01 1.02581236e+01 8.31042179e+01 -4.93424611e-01 1.82650102e+00 4.48397458e+01 -9.7415 -7.4045 -0.0008 -0.0005 -0.0005 3.4636 58.2869 99.8160 110.4042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.2404 99.8111 110.3953 146.2857 178.3695 233.7382 299.4573 329.5581 366.7316 435.0324 518.9293 556.5823 638.0587 689.8218 772.8819 781.6245 872.1213 910.5759 960.8834 989.9979 1081.8726 1113.0213 1114.6359 1126.8893 1147.6103 1278.2802 1328.5493 1337.2306 1413.1904 1422.4636 1450.8279 1451.5636 1464.1729 1616.6091 1636.5104 1643.4139 3004.5602 3006.1931 3067.6340 3097.1489 3106.5528 3147.7056 3207.8267 3460.9295 3590.0161 4.7065 1.1295 2.6458 3.3536 2.7552 3.7139 1.5643 2.5443 1.8644 4.7475 3.1756 3.2041 1.3474 2.2057 3.1642 2.9181 1.3000 2.7436 3.5135 1.3767 4.1837 1.4053 2.8755 1.4320 1.4396 3.4320 1.2144 1.2154 1.1854 1.1764 1.0505 1.0862 1.0521 8.9751 2.7040 1.3684 1.0299 1.0603 1.1033 1.0613 1.1044 1.1049 1.1153 1.0445 1.0977 0.0094 0.0066 0.0190 0.0423 0.0516 0.1195 0.0827 0.1628 0.1477 0.5294 0.5038 0.5848 0.3232 0.6184 1.1136 1.0504 0.5826 1.3403 1.9113 0.7950 2.8851 1.0257 2.1049 1.0714 1.1171 3.3041 1.2629 1.2805 1.3949 1.4024 1.3028 1.3484 1.3289 13.8198 4.2667 2.1774 5.4777 5.6458 6.1174 5.9981 6.2797 6.4502 6.7618 7.3716 8.3353 3.3481 0.7878 0.2359 5.2301 1.2149 4.7101 50.9906 0.8060 18.4419 3.2938 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