Gaussian 09 GINC-KIMIK2021 CBGUSER 000236434 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 202.0999999999999 0 1 AuxInfo=1/0/N:14,13,12,11,9,7,10,8,15,6,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24OOO1O1O1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s1;s7;s6s8;s8;s10;s11;s12s13;s2s3s9;s7;s7;s9;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7769.inp" -scrdir="/scratch/" chk=000236434.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 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 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 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 7 8 15 24 15 6 6 10 9 16 17 10 11 15 18 19 12 13 20 14 21 14 22 23 1.4701 1.3554 1.3736 0.9967 1.2083 1.2232 1.2195 1.4638 1.5229 1.1074 1.1018 1.4185 1.4096 1.4962 1.112 1.1311 1.4111 1.3899 1.0863 1.3875 1.0978 1.407 1.0931 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 4 4 5 1 1 1 9 9 16 1 1 10 7 7 7 15 15 18 6 6 8 8 8 13 10 10 14 11 11 14 12 12 13 2 2 3 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 24 5 10 10 9 16 17 16 17 17 10 11 11 15 18 19 18 19 19 8 12 12 13 20 20 14 21 21 14 22 22 13 23 23 3 9 9 119.6603 112.7175 124.4197 117.2048 118.3754 100.8487 109.2662 108.1571 113.1713 113.3695 111.3496 114.199 125.3805 120.4202 112.2722 112.2173 108.6543 110.4927 109.5772 103.205 121.5434 119.3714 119.085 119.1117 120.8139 120.0734 120.3066 118.5269 121.1664 121.0269 119.6148 119.3583 120.0494 120.1599 119.7906 120.3329 109.6682 129.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 24 24 4 4 5 5 1 1 1 16 16 16 17 17 17 1 1 11 11 1 1 10 10 7 7 18 18 19 19 6 6 8 8 8 8 20 20 10 10 21 21 11 11 22 22 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 8 8 15 15 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 16 17 10 11 3 9 8 12 8 12 15 18 19 15 18 19 15 18 19 6 12 6 12 13 20 13 20 2 3 2 3 2 3 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 -174.8164 -55.3841 65.9815 179.854 -0.3047 -1.5015 179.1577 179.963 -0.1481 0.0373 179.9262 124.1453 -110.6895 2.784 7.5642 132.7294 -113.7971 -120.4849 4.6803 118.1538 -0.1605 179.9503 179.9894 0.1003 -179.9594 0.4048 -0.1272 -179.7629 -179.5852 1.1575 54.3089 -124.9484 -58.7543 121.9885 -179.965 0.0277 -0.0734 179.9194 0.1278 -179.8627 179.7664 -0.2242 0.0739 179.98 -179.9186 -0.0125 -0.1022 179.9914 179.8883 -0.0181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5296 LenP2D= 17932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.99D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00159 0.00169 0.00405 0.01593 0.01652 0.01940 0.02027 0.02053 0.02072 0.02109 0.02114 0.02145 0.02166 0.02251 0.03337 0.04308 0.05319 0.05760 0.05866 0.09305 0.09368 0.10872 0.12923 0.13515 0.15139 0.15663 0.15916 0.16011 0.16070 0.19261 0.21811 0.22096 0.22387 0.23101 0.23700 0.24989 0.25037 0.25252 0.25543 0.28185 0.30562 0.30851 0.32388 0.32744 0.32889 0.33299 0.33486 0.34161 0.34469 0.34930 0.35343 0.36568 0.40606 0.41366 0.43928 0.44450 0.46231 0.47702 0.48249 0.50201 0.54805 0.59999 0.72497 0.94555 0.99411 RFO step: Lambda=-7.78808627D-08. 1 2 3 0.00112674 0.00000155 0.00000000 0.00000144 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.79141 2.62015 2.64008 1.88195 2.36641 2.45117 2.43418 2.79760 2.89054 2.09077 2.09159 2.70278 2.68564 2.86013 2.08786 2.08836 2.67103 2.66221 2.06555 2.65756 2.06607 2.67286 2.06968 2.06675 2.06605 1.91207 2.15823 2.04114 2.08340 1.82921 1.92388 1.92546 1.93982 1.94483 1.90016 2.06970 2.15360 2.05939 1.93868 1.93228 1.92532 1.90840 1.90828 1.84863 2.13764 2.03637 2.10918 2.10699 2.09516 2.08104 2.10136 2.05769 2.12414 2.10796 2.07943 2.09578 2.08125 2.09682 2.10511 2.13751 1.93986 2.20582 -3.13999 -1.05131 1.04778 -3.10201 0.00496 -0.00324 3.13747 2.71750 -0.42514 -0.45350 2.68704 3.11647 -1.04292 0.99758 1.03850 -3.12090 -1.08040 -1.08425 1.03954 3.08004 -0.04946 3.09323 3.12487 -0.01562 -3.11011 0.02857 -0.00295 3.13573 3.12355 -0.01897 0.98587 -2.15665 -1.03080 2.10987 -3.11612 0.02478 0.02444 -3.11785 0.01302 -3.13373 -3.12569 0.01074 -0.01417 3.12727 3.12815 -0.01360 -0.00442 3.13733 -3.14080 0.00094 -0.00003 -0.00008 0.00005 -0.00001 0.00000 0.00015 0.00008 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00007 0.00001 0.00000 0.00001 0.00013 0.00010 -0.00005 0.00005 0.00001 -0.00002 0.00007 0.00003 0.00001 0.00001 -0.00003 0.00005 -0.00004 0.00000 -0.00006 0.00001 0.00004 -0.00001 0.00000 0.00013 0.00000 -0.00009 -0.00001 0.00010 -0.00004 0.00000 0.00004 -0.00001 -0.00003 0.00005 0.00009 -0.00012 0.00003 -0.00001 -0.00010 0.00002 -0.00007 0.00009 0.00006 0.00020 -0.00007 -0.00014 0.00007 -0.00013 0.00006 0.00011 -0.00007 -0.00004 -0.00007 0.00007 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00062 0.00059 0.00067 -0.00099 -0.00090 0.00014 0.00016 0.00280 0.00275 0.00298 0.00292 0.00063 0.00047 0.00051 0.00066 0.00050 0.00053 0.00063 0.00047 0.00051 0.00014 0.00020 0.00005 0.00011 -0.00008 -0.00010 0.00001 0.00000 0.00084 0.00085 0.00101 0.00103 0.00092 0.00094 -0.00011 -0.00013 -0.00017 -0.00018 -0.00008 -0.00005 -0.00007 -0.00003 0.00010 0.00011 0.00011 0.00012 0.00003 0.00002 -0.00001 -0.00002 -0.00006 -0.00012 0.00008 -0.00001 -0.00001 0.00011 0.00004 -0.00004 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00006 -0.00002 -0.00012 0.00008 0.00005 -0.00003 0.00009 0.00000 -0.00002 0.00001 -0.00005 0.00007 -0.00011 0.00006 -0.00006 0.00009 -0.00010 0.00015 -0.00003 -0.00005 -0.00001 0.00009 -0.00008 0.00001 -0.00015 0.00014 0.00002 0.00007 -0.00009 -0.00005 0.00006 -0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00010 -0.00009 -0.00010 -0.00027 0.00029 -0.00007 -0.00032 -0.00029 -0.00044 -0.00001 -0.00016 -0.00024 -0.00003 -0.00010 -0.00032 -0.00012 -0.00018 -0.00024 -0.00004 -0.00010 0.00019 0.00034 -0.00033 -0.00018 -0.00033 -0.00025 0.00023 0.00031 -0.00150 -0.00176 -0.00167 -0.00194 -0.00168 -0.00194 0.00012 0.00009 -0.00003 -0.00005 -0.00007 -0.00006 -0.00014 -0.00013 0.00019 -0.00001 0.00021 0.00002 -0.00015 0.00005 -0.00016 0.00004 -0.00009 -0.00019 0.00009 -0.00001 0.00000 0.00025 0.00014 -0.00009 0.00002 0.00000 0.00000 0.00008 0.00003 -0.00002 -0.00001 0.00001 0.00006 -0.00008 0.00003 -0.00005 0.00000 0.00007 -0.00001 0.00000 0.00007 -0.00003 -0.00021 0.00007 0.00015 -0.00007 0.00009 0.00004 -0.00004 -0.00003 -0.00001 0.00016 -0.00023 0.00009 -0.00007 -0.00001 -0.00007 0.00008 0.00006 0.00002 0.00019 0.00002 -0.00021 0.00008 -0.00028 0.00020 0.00013 0.00000 -0.00013 -0.00012 0.00013 -0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00053 0.00050 0.00057 -0.00126 -0.00061 0.00007 -0.00016 0.00251 0.00231 0.00297 0.00277 0.00039 0.00044 0.00041 0.00033 0.00038 0.00035 0.00039 0.00043 0.00041 0.00033 0.00054 -0.00028 -0.00007 -0.00041 -0.00035 0.00024 0.00030 -0.00067 -0.00091 -0.00066 -0.00091 -0.00076 -0.00100 0.00000 -0.00003 -0.00020 -0.00023 -0.00015 -0.00010 -0.00021 -0.00017 0.00029 0.00010 0.00033 0.00014 -0.00012 0.00007 -0.00017 0.00002 2.79132 2.61996 2.64017 1.88194 2.36641 2.45141 2.43432 2.79750 2.89056 2.09077 2.09159 2.70286 2.68567 2.86011 2.08785 2.08837 2.67110 2.66213 2.06559 2.65752 2.06607 2.67293 2.06967 2.06675 2.06613 1.91204 2.15803 2.04121 2.08355 1.82915 1.92397 1.92550 1.93979 1.94481 1.90015 2.06985 2.15337 2.05948 1.93861 1.93227 1.92524 1.90848 1.90835 1.84864 2.13783 2.03639 2.10896 2.10707 2.09488 2.08124 2.10148 2.05769 2.12402 2.10784 2.07957 2.09577 2.08130 2.09678 2.10510 2.13752 1.93983 2.20583 -3.13946 -1.05082 1.04835 -3.10327 0.00435 -0.00317 3.13731 2.72002 -0.42283 -0.45052 2.68981 3.11686 -1.04248 0.99799 1.03883 -3.12051 -1.08004 -1.08387 1.03997 3.08045 -0.04912 3.09378 3.12459 -0.01569 -3.11052 0.02822 -0.00271 3.13604 3.12288 -0.01988 0.98520 -2.15756 -1.03156 2.10886 -3.11611 0.02474 0.02425 -3.11808 0.01287 -3.13384 -3.12590 0.01058 -0.01388 3.12737 3.12847 -0.01346 -0.00454 3.13740 -3.14097 0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000022 0.006241 0.001127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.839290e-08 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 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 7 8 15 24 15 6 6 10 9 16 17 10 11 15 18 19 12 13 20 14 21 14 22 23 1.4771 1.3865 1.3971 0.9959 1.2522 1.2971 1.2881 1.4804 1.5296 1.1064 1.1068 1.4302 1.4212 1.5135 1.1048 1.1051 1.4134 1.4088 1.093 1.4063 1.0933 1.4144 1.0952 1.0937 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 7 15 4 4 5 1 1 1 9 9 16 1 1 10 7 7 7 15 15 18 6 6 8 8 8 13 10 10 14 11 11 14 12 12 13 2 2 3 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 24 5 10 10 9 16 17 16 17 17 10 11 11 15 18 19 18 19 19 8 12 12 13 20 20 14 21 21 14 22 22 13 23 23 3 9 9 118.3762 109.5536 123.6578 116.9488 119.3703 104.8062 110.2302 110.3205 111.1438 111.4306 108.8713 118.5848 123.3923 117.9943 111.0781 110.7117 110.3124 109.3434 109.3367 105.9186 122.4775 116.6755 120.8469 120.7214 120.0438 119.2346 120.3988 117.8968 121.7044 120.7772 119.1428 120.0793 119.2469 120.139 120.614 122.4702 111.1458 126.384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 24 24 4 4 5 5 1 1 1 16 16 16 17 17 17 1 1 11 11 1 1 10 10 7 7 18 18 19 19 6 6 8 8 8 8 20 20 10 10 21 21 11 11 22 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 8 8 15 15 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 16 17 10 11 3 9 8 12 8 12 15 18 19 15 18 19 15 18 19 6 12 6 12 13 20 13 20 2 3 2 3 2 3 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 -179.908 -60.2357 60.0331 -177.7319 0.2844 -0.1858 179.7637 155.7015 -24.3588 -25.9834 153.9563 178.5606 -59.755 57.1571 59.5014 -178.8142 -61.9021 -62.1231 59.5613 176.4733 -2.8336 177.2292 179.0421 -0.8951 -178.1963 1.6371 -0.1691 179.6643 178.966 -1.0869 56.486 -123.5669 -59.0606 120.8864 -178.5404 1.4196 1.4004 -178.6396 0.7458 -179.5497 -179.0889 0.6155 -0.812 179.1791 179.2295 -0.7793 -0.2531 179.7558 -179.9548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.0999999999999 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13236 0.85921 0.95325 0.89351 0.99690 1.17001 1.27223 0.17121 0.34081 0.44642 1.13231 0.85944 0.95092 0.87531 1.03956 1.23067 1.19664 0.24881 0.46263 0.41222 1.13246 0.85923 0.97475 0.82819 1.26161 1.06589 1.08395 0.43918 0.33797 0.23071 1.13259 0.85895 0.97974 0.90673 1.17164 1.09914 1.08316 0.31702 0.28552 0.36590 1.13260 0.85889 0.98354 0.90526 0.93063 1.36010 1.05916 0.16919 0.41115 0.35557 1.15948 0.83054 0.89978 0.55550 0.97791 1.01580 0.99659 0.06349 0.18449 0.28568 1.17440 0.81413 0.74781 0.63779 0.78766 0.82110 0.98547 0.05066 0.08438 0.19785 1.17440 0.81393 0.78188 0.25620 0.79390 0.95102 0.81670 -0.05744 0.00295 0.16240 1.17418 0.81414 0.72445 0.67347 0.87694 0.93645 0.89641 0.07846 0.21730 0.13699 1.17426 0.81394 0.75785 0.38050 0.93018 0.81146 0.87041 -0.10162 -0.00361 0.20783 1.17427 0.81414 0.74882 0.51320 0.93577 0.90754 0.81799 0.04640 0.12440 0.24763 1.17439 0.81403 0.75787 0.54507 0.91498 0.94631 0.75631 0.09709 0.12658 0.19814 1.17442 0.81407 0.75881 0.53711 0.92092 0.93090 0.75524 -0.00105 0.11305 0.21628 1.17434 0.81416 0.75239 0.52255 0.94436 0.89830 0.79351 0.13896 -0.03737 0.21830 1.17461 0.81401 0.81193 0.19703 0.82515 0.75143 0.88636 0.09554 0.13936 0.11878 0.50877 0.23709 0.51664 0.25328 0.50182 0.23457 0.48484 0.19623 0.51716 0.21899 0.50560 0.20909 0.51600 0.24705 0.51642 0.24098 0.47006 0.14975 0.0993 4.8792 -0.5770 4.9142 -68.6612 -91.7613 -90.6721 -6.5672 3.4728 7.4228 15.0369 -8.0631 -6.9739 -6.5672 3.4728 7.4228 29.8028 11.0781 1.9899 -0.3347 -4.0768 -29.8835 -0.8227 -16.1671 -16.4243 17.5457 -2878.4531 -1122.4034 -361.7808 -227.4107 6.3178 -245.9500 209.0381 172.0152 194.1439 -815.0751 -684.6639 -255.8947 106.3983 105.7491 -81.4895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.0999999999999 AuxInfo=1/0/N:14,13,12,11,9,7,10,8,15,6,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24OOO1O1O1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s1;s7;s6s8;s8;s10;s11;s12s13;s2s3s9;s7;s7;s9;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.784108 0.000000 4.282157 2.323446 0.000000 4.114457 8.396249 8.355676 0.000000 2.679478 6.441024 6.642495 2.278978 0.000000 2.889399 7.258131 7.144656 1.297103 1.288112 0.000000 1.477150 3.747846 2.837667 5.581483 4.056012 4.366436 0.000000 1.386525 6.085472 5.252245 3.657882 2.928533 2.551704 2.459915 0.000000 2.382538 2.401689 2.471318 6.160916 4.315427 4.976074 1.529609 3.697156 0.000000 2.421921 7.188786 6.603710 2.369522 2.391950 1.480424 3.770574 1.430248 4.792649 0.000000 2.472087 6.610814 5.283216 4.791056 4.323448 3.825404 2.872961 1.421181 4.364562 2.444083 0.000000 3.721521 8.503261 7.708708 2.752563 3.598261 2.463393 4.931850 2.473169 6.101902 1.413450 2.822438 0.000000 3.747331 8.017406 6.612293 4.982670 5.078066 4.291263 4.281310 2.459684 5.767317 2.812692 1.408779 2.433514 0.000000 4.243746 8.874176 7.721074 4.148047 4.797688 3.769854 5.145014 2.858619 6.518267 2.446888 2.454478 1.406322 1.414417 0.000000 3.751766 1.397073 1.252250 7.659688 5.817849 6.468955 2.509109 4.945096 1.513515 6.169242 5.312817 7.408801 6.709992 7.648693 0.000000 2.129866 4.074498 2.788447 6.131156 4.566178 4.870484 1.106389 2.766284 2.187393 4.122597 2.835393 5.148569 4.182823 5.180364 2.774141 0.000000 2.131330 4.083315 2.840297 5.966616 4.762467 4.857669 1.106822 2.766478 2.191328 4.101583 2.837535 5.109883 4.167121 5.146851 2.799541 1.800365 0.000000 2.626932 2.639211 3.184607 5.910813 4.207179 4.854341 2.180771 3.951121 1.104846 4.865779 4.777805 6.204601 6.133681 6.752156 2.149227 3.105640 2.540704 0.000000 2.599152 2.658712 3.171637 6.034933 3.947051 4.828599 2.175908 3.925947 1.105112 4.851066 4.760991 6.205693 6.126865 6.753147 2.149339 2.545266 3.104611 1.764006 0.000000 2.739862 6.095554 4.487395 5.769335 5.037063 4.726848 2.534433 2.184026 4.058022 3.442146 1.093044 3.915253 2.164139 3.437140 4.729533 2.297850 2.324425 4.606412 4.586711 0.000000 4.574154 9.338312 8.696787 2.387086 3.838374 2.614195 5.883692 3.446823 6.944462 2.153893 3.915143 1.093315 3.438483 2.188415 8.315629 6.147975 6.098506 6.960623 6.970008 5.008035 0.000000 4.632299 8.562964 6.922339 6.051151 6.152676 5.386381 4.913011 3.444435 6.438588 3.907874 2.164939 3.428483 1.095227 2.180120 7.203750 4.678090 4.668266 6.873974 6.867983 2.475993 4.352436 0.000000 5.337306 9.951543 8.728568 4.795732 5.732944 4.635043 6.213294 3.952293 7.604975 3.437929 3.446388 2.172185 2.184546 1.093676 8.709176 6.204240 6.166134 7.835067 7.840619 4.339201 2.530114 2.520309 0.000000 5.636647 0.995883 2.405567 9.354542 7.411385 8.203437 4.472060 6.886451 3.271787 8.056607 7.277541 9.336073 8.670495 9.615402 1.968480 4.672111 4.690269 3.559370 3.571627 6.652252 10.208793 9.126729 10.677329 0.000000 1.0641893 0.2831128 0.2259659 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5232 LenP2D= 17597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.37D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -777.774912705489 -777.910087961162 -0.135175255673 -778.094402138199 -0.184314177036 -777.519782896572 0.574619241627 -778.114818228915 -0.595035332343 -778.168547525042 -0.053729296127 -778.170784755014 -0.002237229972 -778.173614199772 -0.002829444759 -778.173748472430 -0.000134272657 -778.173754564654 -0.000006092225 -778.173773136190 -0.000018571536 -778.173772554471 0.000000581720 -778.173773469096 -0.000000914626 -778.173773478258 -0.000000009161 -778.173773490579 -0.000000012321 -778.173773493140 -0.000000002562 -778.173773493390 -0.000000000250 -778.173773493442 -0.000000000051 -778.173773493457 -0.000000000015 -778.173773493 19 7.758152850554e+02 -3.756308780320e+03 1.235674817955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.90791752e-02 1.91961171e+00 -2.27022549e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.011301069 0.011969879 -0.001943719 0.021743329 -0.017413468 0.012175180 -0.017086253 0.036097052 -0.057066145 -0.067924422 -0.071404292 0.012459663 0.092302093 -0.019217955 0.018708196 -0.023305858 0.060605012 -0.021770624 -0.003993967 -0.005973167 0.001262339 -0.003088570 -0.008039689 0.003090869 -0.000501708 -0.006943918 0.013883085 -0.018005200 0.015432632 -0.007475693 0.006368891 0.001009678 0.000387422 0.000701056 -0.019190218 0.006037085 -0.010421848 0.008193519 -0.003967443 -0.009588181 0.007980793 -0.003884787 0.013907986 -0.023295637 0.040550573 0.004411367 0.001814397 0.001363609 0.001685534 0.004613987 -0.000545887 0.001318289 0.001075880 -0.006282194 0.002421083 0.014131086 -0.005978740 0.003402570 0.003210206 -0.000210855 0.002499851 0.001531292 -0.000120006 -0.000212400 0.001670852 -0.000538643 -0.003371459 -0.000034000 -0.000453285 -0.004563255 0.002176078 0.000320000 0.092302093 0.021869795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.202018042059 -778.202133428529 -0.000115386470 -778.202118271824 0.000015156705 -778.202134976755 -0.000016704931 -778.202135059858 -0.000000083103 -778.202135351960 -0.000000292102 -778.202135358935 -0.000000006975 -778.202135359209 -0.000000000274 -778.202135359282 -0.000000000074 -778.202135359286 -0.000000000003 -778.202135359 10 7.747864643892e+02 -3.698315973515e+03 1.207244128653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828319 -18.822004 -18.793334 -18.790906 -18.786885 -14.205627 -10.059872 -10.007113 -9.982830 -9.977847 -9.941199 -9.939596 -9.939239 -9.937020 -9.931010 -1.101920 -1.036022 -1.003400 -0.956091 -0.944753 -0.816854 -0.753143 -0.742361 -0.702314 -0.654378 -0.635550 -0.581394 -0.553611 -0.548032 -0.514316 -0.481187 -0.471472 -0.466918 -0.454634 -0.450428 -0.438614 -0.427434 -0.423631 -0.417075 -0.416686 -0.381976 -0.372809 -0.362951 -0.352683 -0.344310 -0.344092 -0.312040 -0.307349 -0.294251 -0.264127 -0.258836 -0.253413 -0.246311 -0.227896 -0.224812 -0.129634 -0.070243 -0.059914 -0.051315 0.017379 0.025792 0.059918 0.068984 0.075561 0.088035 0.108284 0.113489 0.134141 0.136677 0.138713 0.142183 0.150826 0.152435 0.169400 0.192221 0.195676 0.205963 0.224295 0.225521 0.235321 0.238914 0.240915 0.245780 0.255001 0.278059 0.294862 0.311770 0.317485 0.325548 0.338558 0.346596 0.349802 0.356302 0.356978 0.365714 0.375034 0.379954 0.391833 0.395029 0.414088 0.421467 0.441239 0.457713 0.470354 0.476476 0.480903 0.505494 0.538123 0.546922 0.574405 0.585225 0.596583 0.601527 0.614839 0.619400 0.623119 0.653828 0.676053 0.678944 0.692009 0.728264 0.765018 0.772471 0.783482 0.799469 0.810280 0.837373 0.859574 0.872964 0.882395 0.900866 0.920837 0.945107 0.965553 0.984126 1.004684 1.026126 1.053715 1.092005 1.095969 1.101023 1.134429 1.194318 1.249123 1.284539 1.349164 1.370630 1.448536 1.549261 1.570110 1.663956 1.717713 1.798726 22.235223 22.363785 22.496039 22.512961 22.550907 22.620660 22.630394 22.644625 22.742536 31.340911 41.435686 41.458258 41.501057 41.535654 41.556987 29.115994 29.115366 29.116702 29.117002 29.117280 22.047230 15.958164 15.956425 15.958697 15.954008 15.955669 15.954340 15.954648 15.954434 15.955586 2.491061 2.510726 2.534079 2.851679 2.822613 1.620384 1.582185 1.802450 1.740398 1.893403 1.806402 1.689711 1.672932 1.823412 1.637616 2.109120 1.238408 1.409384 1.793327 1.826733 1.811076 2.246188 1.806253 1.525164 1.500641 1.650400 1.361634 1.449571 2.183111 1.565236 1.289216 2.114078 1.471100 2.391001 1.398859 2.429072 2.440087 2.365887 2.036951 2.270137 2.490664 2.254351 1.626466 1.793408 2.210032 1.679878 2.227632 1.308341 1.915549 2.115143 1.728401 1.280083 1.703219 1.467126 1.777374 2.163501 1.977124 1.716360 1.829443 1.625975 2.606382 1.723046 1.948175 1.829988 1.070186 1.301542 1.610069 1.818882 1.175892 1.257174 1.487122 1.446552 1.997259 1.304970 2.261929 2.055982 1.877698 2.041304 1.428795 2.262664 1.681550 1.627222 1.830366 2.302703 2.073456 1.506728 2.314305 2.088629 2.911299 1.863303 2.452126 2.518585 2.482150 2.087902 2.429019 3.249931 2.221323 2.346157 2.192168 2.084825 2.448170 2.630251 2.801824 2.413715 2.442593 2.422136 2.489845 2.790937 2.603965 2.561991 2.280240 2.728749 2.721881 2.800000 2.893501 2.917318 2.804416 2.897339 2.915503 2.977279 2.787170 2.883353 2.475979 2.718427 2.699749 2.961300 2.656213 2.916969 2.829229 2.782356 3.832800 2.908953 3.050251 4.830264 4.928820 5.157057 5.313432 5.401394 57.410404 57.403008 57.400548 57.408448 57.404528 57.384960 57.393463 57.398693 57.382425 80.066544 105.854564 105.851449 105.843130 105.841409 105.840263 7.747864643892D+02 PT3517.900S 2017-12-16T05:40:21.000+01:00 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 O O O O O N C C C C C C C C C H H H H H H H H H -0.235910 -0.408510 -0.213942 -0.200391 -0.166088 0.030741 -0.301254 0.304064 -0.528801 0.158807 -0.330165 -0.330762 -0.219758 -0.219505 0.185808 0.254141 0.230079 0.263612 0.318933 0.263851 0.285306 0.236951 0.242604 0.380188 0.00000 -14.20563 -10.05987 -10.00711 -9.98283 -9.97785 -9.94120 -9.93960 -9.93924 -9.93702 -9.93101 -1.10192 -1.03602 -1.00340 -0.95609 -0.94475 -0.81685 -0.75314 -0.74236 -0.70231 -0.65438 -0.63555 -0.58139 -0.55361 -0.54803 -0.51432 -0.48119 -0.47147 -0.46692 -0.45463 -0.45043 -0.43861 -0.42743 -0.42363 -0.41707 -0.41669 -0.38198 -0.37281 -0.36295 -0.35268 -0.34431 -0.34409 -0.31204 -0.30735 -0.29425 -0.26413 -0.25884 -0.25341 -0.24631 -0.22790 -0.22481 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13234 0.85930 0.94757 0.90758 0.97028 1.18898 1.27008 0.16577 0.35508 0.43532 1.13237 0.85936 0.95578 0.88807 0.98958 1.20425 1.25029 0.20222 0.42887 0.49187 1.13255 0.85916 0.97774 0.85487 1.30758 1.04413 1.02103 0.45897 0.24015 0.34556 1.13276 0.85883 0.99031 0.93173 1.07237 1.23422 0.97837 0.31380 0.39933 0.30448 1.13278 0.85879 0.99417 0.92785 0.93324 1.21224 1.13504 0.22931 0.37650 0.38340 1.15967 0.83049 0.89345 0.65043 0.95207 0.99063 0.96491 0.11207 0.20572 0.22754 1.17440 0.81416 0.74665 0.63426 0.78056 0.84836 0.95693 0.04348 0.10290 0.18119 1.17443 0.81397 0.77803 0.28062 0.78358 0.92435 0.82877 -0.06377 0.02926 0.15129 1.17419 0.81416 0.72705 0.64941 0.84399 0.91433 0.94872 0.06026 0.15063 0.21838 1.17432 0.81395 0.75877 0.39704 0.93567 0.79088 0.86125 -0.12254 -0.00303 0.17567 1.17431 0.81415 0.74903 0.52979 0.93584 0.88660 0.81872 0.05133 0.11898 0.24514 1.17440 0.81403 0.75858 0.55608 0.91516 0.91495 0.77870 0.09125 0.12256 0.19572 1.17444 0.81408 0.75846 0.54750 0.91325 0.90924 0.77155 -0.00494 0.13947 0.20517 1.17437 0.81418 0.75273 0.53478 0.94288 0.87948 0.79617 0.12853 0.01457 0.19052 1.17470 0.81400 0.81005 0.24128 0.84103 0.83871 0.73696 0.08709 0.10205 0.16059 0.51211 0.25208 0.51226 0.25433 0.50216 0.22289 0.50117 0.21796 0.51495 0.21867 0.50673 0.20873 0.51443 0.24808 0.51376 0.24337 0.47168 0.14667 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 O O O O O N C C C C C C C C C H H H H H H H H H -0.232295 -0.402662 -0.241723 -0.216202 -0.183318 0.013005 -0.282899 0.299464 -0.501117 0.218016 -0.323886 -0.321448 -0.228219 -0.228218 0.193537 0.235807 0.233415 0.274943 0.280868 0.266377 0.284547 0.237485 0.242871 0.381653 0.00000 2.28050560e-01 1.78060812e+00 -7.85546123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5796 4.5259 -1.9967 4.9806 -66.2877 -98.2606 -90.7419 -7.3534 5.3036 6.6033 18.8091 -13.1639 -5.6452 -7.3534 5.3036 6.6033 57.8476 -20.7460 -37.2984 -13.6039 16.5730 -26.1242 15.0058 -6.7530 -27.6343 5.7307 -3061.6346 -1279.0057 -361.1632 -205.3167 139.2058 -457.6906 293.2026 202.3359 259.3237 -934.5947 -793.5310 -289.4064 121.1958 147.4260 -144.6622 0 -778.2021354 9.049E-9 3.485E-5 13.9840734,-9.7870252,-4.1970482,-5.4670456,3.943095,4.9094083 C01 [X(C9H9N1O5)] 0.2280506 1.7806081 -0.7855461 @ -0.000049684 0.000044271 -0.000016057 0.000044572 -0.000029297 0.000008826 -0.000000746 -0.000001913 -0.000006123 -0.000097726 -0.000056095 0.000097730 0.000075106 -0.000034330 -0.000008068 0.000005814 0.000096302 -0.000137200 -0.000020883 -0.000020975 -0.000004936 0.000064998 -0.000006271 0.000035670 0.000009494 -0.000001820 -0.000008409 0.000010653 -0.000033801 0.000026047 -0.000046470 0.000006729 -0.000003677 0.000027667 0.000007557 -0.000009188 0.000037794 0.000030398 -0.000019099 -0.000015066 -0.000024229 0.000019704 -0.000052345 0.000042347 0.000010907 0.000010111 0.000007885 0.000002850 0.000000802 0.000001572 -0.000000430 -0.000003617 -0.000009935 -0.000000053 -0.000007639 -0.000006671 -0.000001102 0.000035900 -0.000009573 0.000006414 -0.000015846 0.000001577 -0.000007751 -0.000006345 0.000000307 0.000007704 -0.000001532 0.000000616 0.000001493 -0.000005012 -0.000004652 0.000004748 202.0999999999999 AuxInfo=1/0/N:14,13,12,11,9,7,10,8,15,6,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24OOO1O1O1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s1;s7;s6s8;s8;s10;s11;s12s13;s2s3s9;s7;s7;s9;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000236434 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.0999999999999 0 1 AuxInfo=1/0/N:14,13,12,11,9,7,10,8,15,6,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24OOO1O1O1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s1;s7;s6s8;s8;s10;s11;s12s13;s2s3s9;s7;s7;s9;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8902.inp" -scrdir="/scratch/" chk=000236434-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 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 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| 0.000128 0.000048 0.041249 0.012273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.571832e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.0832800925 168 396 168 55 55 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 24 24 24 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 0 202.0999999999999 AuxInfo=1/0/N:14,13,12,11,9,7,10,8,15,6,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24OOO1O1O1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s1;s7;s6s8;s8;s10;s11;s12s13;s2s3s9;s7;s7;s9;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.784108 0.000000 4.282157 2.323446 0.000000 4.114457 8.396249 8.355676 0.000000 2.679477 6.441023 6.642495 2.278978 0.000000 2.889398 7.258131 7.144656 1.297103 1.288112 0.000000 1.477150 3.747847 2.837667 5.581483 4.056011 4.366435 0.000000 1.386525 6.085472 5.252245 3.657882 2.928532 2.551704 2.459914 0.000000 2.382537 2.401689 2.471318 6.160916 4.315426 4.976073 1.529608 3.697155 0.000000 2.421921 7.188786 6.603710 2.369522 2.391950 1.480424 3.770573 1.430248 4.792649 0.000000 2.472087 6.610813 5.283216 4.791056 4.323447 3.825404 2.872960 1.421181 4.364561 2.444083 0.000000 3.721520 8.503261 7.708708 2.752563 3.598261 2.463393 4.931849 2.473169 6.101901 1.413450 2.822438 0.000000 3.747331 8.017406 6.612293 4.982670 5.078066 4.291263 4.281310 2.459685 5.767317 2.812692 1.408780 2.433514 0.000000 4.243746 8.874175 7.721074 4.148047 4.797687 3.769854 5.145014 2.858619 6.518267 2.446888 2.454479 1.406321 1.414417 0.000000 3.751767 1.397073 1.252249 7.659689 5.817849 6.468955 2.509109 4.945095 1.513515 6.169242 5.312816 7.408801 6.709992 7.648693 0.000000 2.129865 4.074498 2.788447 6.131155 4.566178 4.870484 1.106389 2.766284 2.187392 4.122597 2.835392 5.148569 4.182823 5.180364 2.774141 0.000000 2.131330 4.083316 2.840297 5.966616 4.762468 4.857669 1.106823 2.766478 2.191329 4.101583 2.837535 5.109882 4.167121 5.146851 2.799541 1.800365 0.000000 2.626932 2.639211 3.184607 5.910813 4.207179 4.854341 2.180771 3.951121 1.104846 4.865779 4.777805 6.204600 6.133682 6.752156 2.149227 3.105640 2.540705 0.000000 2.599152 2.658712 3.171636 6.034933 3.947051 4.828599 2.175908 3.925947 1.105112 4.851066 4.760990 6.205693 6.126865 6.753147 2.149339 2.545265 3.104611 1.764006 0.000000 2.739863 6.095554 4.487395 5.769336 5.037063 4.726848 2.534434 2.184027 4.058022 3.442146 1.093045 3.915253 2.164139 3.437140 4.729533 2.297850 2.324425 4.606412 4.586710 0.000000 4.574154 9.338312 8.696787 2.387087 3.838374 2.614194 5.883691 3.446823 6.944461 2.153892 3.915143 1.093315 3.438483 2.188415 8.315629 6.147974 6.098506 6.960623 6.970008 5.008035 0.000000 4.632299 8.562964 6.922339 6.051150 6.152675 5.386381 4.913011 3.444435 6.438588 3.907874 2.164940 3.428482 1.095227 2.180119 7.203750 4.678090 4.668266 6.873974 6.867983 2.475993 4.352436 0.000000 5.337306 9.951543 8.728568 4.795732 5.732944 4.635043 6.213294 3.952294 7.604975 3.437929 3.446389 2.172185 2.184546 1.093676 8.709176 6.204240 6.166134 7.835067 7.840619 4.339201 2.530114 2.520309 0.000000 5.636647 0.995883 2.405567 9.354542 7.411386 8.203437 4.472061 6.886451 3.271788 8.056607 7.277541 9.336073 8.670495 9.615402 1.968480 4.672111 4.690269 3.559370 3.571627 6.652252 10.208793 9.126729 10.677330 0.000000 C9H9NO5 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 0 202.0999999999999 AuxInfo=1/0/N:14,13,12,11,9,7,10,8,15,6,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24OOO1O1O1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s1;s7;s6s8;s8;s10;s11;s12s13;s2s3s9;s7;s7;s9;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0641894 0.2831128 0.2259659 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= 5886 NPrTT= 30723 LenC2= 5232 LenP2D= 17597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.37D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -777.777901177759 -777.773680202386 0.004220975373 -775.445977968082 2.327702234305 -777.889644440734 -2.443666472653 -778.029812278778 -0.140167838044 -777.914433154836 0.115379123942 -778.151198983013 -0.236765828177 -778.198352678845 -0.047153695832 -778.201485852373 -0.003133173528 -778.202195167813 -0.000709315440 -778.202201306246 -0.000006138433 -778.202208280524 -0.000006974278 -778.202132886140 0.000075394384 -778.202074163640 0.000058722500 -778.202137353173 -0.000063189533 -778.202140901715 -0.000003548542 -778.202142342422 -0.000001440707 -778.202142405542 -0.000000063120 -778.202142428583 -0.000000023041 -778.202142430022 -0.000000001438 -778.202142430091 -0.000000000069 -778.202142430124 -0.000000000033 -778.202142430 22 7.747863671801e+02 -3.698315854598e+03 1.207244064896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190899. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.29D-15 1.33D-09 XBig12= 3.96D+02 9.65D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.29D-15 1.33D-09 XBig12= 6.57D+02 9.02D+00. 72 vectors produced by pass 2 Test12= 8.29D-15 1.33D-09 XBig12= 1.36D+00 9.17D-02. 72 vectors produced by pass 3 Test12= 8.29D-15 1.33D-09 XBig12= 1.50D-03 3.35D-03. 58 vectors produced by pass 4 Test12= 8.29D-15 1.33D-09 XBig12= 2.08D-07 4.44D-05. 13 vectors produced by pass 5 Test12= 8.29D-15 1.33D-09 XBig12= 2.46D-11 5.86D-07. 2 vectors produced by pass 6 Test12= 8.29D-15 1.33D-09 XBig12= 5.52D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.414 4.465 146.910 -6.360 0.384 59.560 332.447 7.223 323.438 -40.220 -0.644 104.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1013.800S 2017-12-16T05:44:43.000+01:00 -18.82831 -18.82201 -18.79334 -18.79092 -18.78688 -14.20563 -10.05987 -10.00712 -9.98283 -9.97785 -9.94120 -9.93960 -9.93924 -9.93702 -9.93101 -1.10193 -1.03602 -1.00340 -0.95609 -0.94476 -0.81686 -0.75314 -0.74236 -0.70232 -0.65438 -0.63555 -0.58139 -0.55361 -0.54803 -0.51432 -0.48119 -0.47147 -0.46692 -0.45464 -0.45043 -0.43861 -0.42744 -0.42363 -0.41708 -0.41669 -0.38197 -0.37281 -0.36295 -0.35268 -0.34431 -0.34409 -0.31204 -0.30735 -0.29425 -0.26413 -0.25884 -0.25341 -0.24632 -0.22790 -0.22481 -0.12964 -0.07024 -0.05992 -0.05132 0.01737 0.02579 0.05992 0.06898 0.07556 0.08803 0.10829 0.11348 0.13414 0.13668 0.13872 0.14218 0.15083 0.15244 0.16941 0.19223 0.19567 0.20596 0.22430 0.22552 0.23528 0.23888 0.24092 0.24578 0.25502 0.27806 0.29484 0.31175 0.31750 0.32557 0.33855 0.34658 0.34979 0.35629 0.35698 0.36571 0.37501 0.37992 0.39184 0.39503 0.41409 0.42145 0.44123 0.45769 0.47035 0.47652 0.48088 0.50548 0.53810 0.54687 0.57440 0.58521 0.59655 0.60152 0.61481 0.61938 0.62312 0.65382 0.67604 0.67893 0.69201 0.72825 0.76501 0.77246 0.78350 0.79947 0.81028 0.83737 0.85957 0.87296 0.88239 0.90086 0.92084 0.94510 0.96554 0.98413 1.00469 1.02611 1.05371 1.09198 1.09597 1.10098 1.13445 1.19432 1.24911 1.28453 1.34920 1.37063 1.44851 1.54927 1.57011 1.66395 1.71770 1.79869 22.23522 22.36379 22.49604 22.51296 22.55090 22.62066 22.63039 22.64462 22.74253 31.34090 41.43569 41.45825 41.50106 41.53565 41.55698 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 O O O O O N C C C C C C C C C H H H H H H H H H -0.232230 -0.402671 -0.241760 -0.216194 -0.183290 0.012982 -0.282842 0.299296 -0.501094 0.217999 -0.323864 -0.321456 -0.228221 -0.228208 0.193602 0.235795 0.233406 0.274935 0.280852 0.266385 0.284566 0.237511 0.242862 0.381639 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O N C C C C C C C C C -0.232230 -0.021032 -0.241760 -0.216194 -0.183290 0.012982 0.186358 0.299296 0.054693 0.217999 -0.057479 -0.036890 0.009291 0.014654 0.193602 0.00000 -7.33270889e-01 1.81687637e+00 -2.15823694e-02 1.68413771e+02 4.46477746e+00 1.46909592e+02 -6.35977171e+00 3.84209016e-01 5.95598541e+01 -10.8685 -5.0796 0.0005 0.0006 0.0007 2.6487 24.7726 29.8935 41.6389 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 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 24.7386 29.8417 41.6219 62.1167 88.4650 119.1816 141.3075 151.4020 228.2039 245.2515 268.4625 357.6610 384.6383 428.0299 468.5736 508.0409 514.5952 547.4505 592.3592 596.2421 642.0323 646.3601 666.7469 734.8761 759.6419 768.2160 808.0583 814.7479 859.1568 887.1570 958.8769 966.0897 986.9112 1042.9602 1052.6953 1058.6454 1067.9446 1112.0215 1145.9732 1168.9915 1176.1942 1205.9493 1238.5661 1251.4686 1271.0617 1273.1993 1335.3318 1363.9659 1383.4654 1397.1123 1438.9544 1440.8751 1469.6736 1483.8396 1581.4290 1608.7297 1658.4258 2987.7299 3023.1291 3052.0395 3082.9159 3144.1868 3164.7169 3176.5175 3187.0531 3514.0872 11.0509 10.1716 6.6222 7.4744 2.4327 3.9100 2.8902 9.9547 6.0640 6.2117 7.9065 8.2307 7.0475 4.1639 4.5375 1.8315 3.8379 5.6396 5.0725 5.8926 1.3390 7.6863 5.1404 3.9802 8.6483 1.3724 7.2796 1.2950 1.4448 4.2679 1.3696 6.7395 1.3328 2.7610 2.7854 1.7692 3.1978 2.4789 1.6832 1.1603 1.1093 7.2008 2.7236 1.6967 1.1336 1.6155 1.7553 8.0449 4.3722 1.9400 2.6370 1.0982 1.7009 1.3791 6.8345 6.6252 8.2630 1.0562 1.0610 1.1064 1.1020 1.0872 1.0905 1.0942 1.0988 1.0640 0.0040 0.0053 0.0068 0.0170 0.0112 0.0327 0.0340 0.1344 0.1861 0.2201 0.3357 0.6203 0.6143 0.4495 0.5870 0.2785 0.5988 0.9958 1.0487 1.2342 0.3252 1.8920 1.3464 1.2664 2.9403 0.4772 2.8005 0.5065 0.6283 1.9791 0.7420 3.7061 0.7648 1.7695 1.8186 1.1682 2.1488 1.8061 1.3024 0.9342 0.9042 6.1700 2.4616 1.5656 1.0790 1.5430 1.8441 8.8182 4.9304 2.2311 3.2171 1.3433 2.1646 1.7891 10.0707 10.1022 13.3899 5.5548 5.7130 6.0721 6.1712 6.3323 6.4348 6.5048 6.5759 7.7417 2.9664 0.4707 0.9469 2.6187 0.8557 2.7133 0.7902 0.4705 1.5156 0.5251 3.5017 1.8253 0.6555 3.7184 37.6831 27.2425 10.4263 2.9480 3.2746 33.4892 132.5577 13.9631 13.2467 21.9451 15.4176 87.0209 9.6469 3.2320 0.2990 13.3261 5.2997 145.0996 0.5088 4.2124 210.7862 5.3845 13.7260 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