Gaussian 09 GINC-KIMIK2064 CBGUSER 000130202 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:14,16,12,13,15,17,9,6,8,11,10,7,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:25OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s4s5;s1s6;s5s6;s3s7;s2s10;s8;s11;s12;s1s14;s13;s2s16;s4;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-623.inp" -scrdir="/scratch/" chk=000130202.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 000130202 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 10 11 12 12 13 13 14 14 15 16 16 17 8 15 11 17 10 6 7 18 7 9 8 9 10 12 19 11 13 14 20 16 21 15 22 23 17 24 25 1.3628 1.359 1.3305 1.3588 1.2515 1.3664 1.3672 1.0117 1.3145 1.3725 1.412 1.3751 1.4256 1.3801 1.0809 1.4864 1.3343 1.4152 1.0814 1.4154 1.0802 1.3755 1.0804 1.0801 1.3756 1.0804 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 8 11 6 6 7 7 4 4 8 4 4 5 1 1 6 5 5 6 3 3 7 2 2 10 8 8 14 11 11 16 12 12 15 1 1 14 13 13 17 2 2 16 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 15 17 7 18 18 9 8 9 9 5 10 10 6 12 12 6 19 19 7 11 11 10 13 13 14 20 20 16 21 21 15 22 22 14 23 23 17 24 24 16 25 25 106.8827 104.2123 107.4441 126.4146 126.1413 104.7519 123.8474 104.8393 131.3134 111.8045 125.4017 122.7938 122.3895 110.057 127.5535 111.1602 120.744 128.0957 123.5022 118.7905 117.7073 115.4597 115.014 129.5262 106.367 126.8609 126.7721 104.0856 128.433 127.4814 106.1352 127.6034 126.2615 110.5581 115.6272 133.8147 106.124 127.6103 126.2657 110.5641 115.642 133.7939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 15 15 8 8 17 17 11 11 7 7 18 18 6 6 18 18 9 9 7 7 4 4 9 9 4 4 8 8 4 4 5 5 1 1 6 6 3 3 7 7 2 2 10 10 8 8 20 20 11 11 21 21 12 12 22 22 13 13 24 24 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 8 8 15 15 11 11 17 17 6 6 6 6 7 7 7 7 7 7 9 9 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 6 12 14 23 10 13 16 25 8 9 8 9 5 10 5 10 4 10 6 19 1 12 1 12 5 19 5 19 3 11 3 11 14 20 14 20 2 13 2 13 16 21 16 21 15 22 15 22 17 24 17 24 1 23 1 23 2 25 2 25 179.9915 -0.011 0.0088 -179.9997 -179.9725 -0.0082 0.0005 179.9885 179.9853 -0.0039 -0.0175 179.9933 -0.0013 179.9796 -179.9985 -0.0176 0.0058 -179.9757 -0.0084 -179.9929 0.0072 -179.9898 179.9933 -0.0038 0.0076 179.9907 -179.9804 0.0027 0.0744 -179.9762 -179.9467 0.0027 0.009 179.9976 -179.9936 -0.005 -150.0873 29.9547 29.9609 -149.9971 0.0121 -179.9468 179.9703 0.0114 -0.0034 -180.0 -179.9921 0.0114 -0.0107 -179.9943 179.9487 -0.0349 -0.0033 -179.9927 179.9933 0.0039 0.0065 -179.9785 179.9904 0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 139 150 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6083 LenP2D= 20506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.08D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00787 0.01910 0.01986 0.02017 0.02047 0.02102 0.02115 0.02134 0.02153 0.02158 0.02221 0.02284 0.02294 0.02328 0.02343 0.02372 0.02374 0.02554 0.03064 0.04227 0.05164 0.14950 0.15768 0.15998 0.16000 0.16000 0.16014 0.16041 0.16063 0.20131 0.22181 0.22227 0.23597 0.24040 0.24388 0.24743 0.24954 0.25001 0.25242 0.27295 0.31051 0.34989 0.35831 0.35896 0.35946 0.35955 0.35970 0.35992 0.36001 0.38425 0.40978 0.43351 0.43863 0.44078 0.44404 0.45421 0.45754 0.46696 0.47450 0.48919 0.50586 0.51686 0.51787 0.52718 0.55876 0.59294 0.60925 0.83696 RFO step: Lambda=-4.72482492D-07. 1 2 3 0.00194920 0.00000230 0.00000000 0.00000146 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.68003 2.65899 2.67607 2.63534 2.43070 2.62184 2.63893 1.93237 2.58147 2.61256 2.72151 2.68605 2.78097 2.63199 2.05588 2.76692 2.64084 2.72900 2.05603 2.71540 2.05539 2.61795 2.05598 2.05231 2.62991 2.05585 2.05391 1.86058 1.85756 1.89077 2.23374 2.15868 1.84398 2.15428 1.82896 2.29995 1.92641 2.05760 2.29917 2.03291 1.90499 2.34528 1.93466 2.11923 2.22929 2.06600 2.08703 2.13015 2.12829 1.90395 2.25094 1.87113 2.19982 2.21223 1.87400 2.17482 2.23437 1.87059 2.21073 2.20187 1.91748 2.01872 2.34699 1.86000 2.22014 2.20304 1.92927 2.01699 2.33693 -3.14123 -0.00019 -0.00021 -3.14147 -3.14079 0.00078 -0.00015 3.14062 -3.14055 0.00080 0.00146 -3.14037 -0.00085 3.14032 3.14034 -0.00167 0.00052 -3.14058 -0.00001 3.14126 -0.00193 3.14039 3.13998 -0.00089 -0.00050 3.14144 3.14082 -0.00042 -0.00257 3.13942 3.13850 -0.00270 0.00050 -3.14140 3.14140 -0.00050 3.13651 -0.00505 -0.00547 3.13615 -0.00109 3.14145 3.14048 -0.00017 -0.00062 3.14126 3.14129 -0.00002 0.00097 3.14151 3.14158 -0.00107 0.00051 -3.14150 -3.14137 -0.00019 -0.00050 -3.14107 -3.14105 0.00157 0.00008 0.00011 0.00001 0.00008 -0.00015 -0.00011 -0.00012 -0.00001 0.00002 -0.00011 -0.00002 -0.00007 -0.00001 -0.00008 0.00000 0.00002 -0.00014 0.00000 0.00000 -0.00005 -0.00001 -0.00007 -0.00001 0.00000 -0.00008 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00005 -0.00004 0.00010 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00005 0.00003 -0.00001 -0.00002 -0.00005 -0.00003 0.00008 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00002 -0.00005 -0.00005 -0.00002 -0.00003 0.00006 0.00004 0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00006 0.00002 0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00005 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00012 0.00012 0.00023 0.00011 0.00011 0.00000 0.00010 0.00002 0.00014 -0.00003 0.00002 0.00016 0.00010 -0.00006 0.00000 -0.00010 0.00015 0.00010 -0.00001 0.00011 0.00001 -0.00007 0.00000 0.00002 -0.00004 -0.00002 0.00003 0.00012 0.00019 -0.00012 0.00004 0.00008 -0.00017 -0.00005 0.00002 0.00003 0.00017 -0.00021 0.00004 -0.00009 -0.00010 0.00020 0.00010 -0.00008 -0.00002 -0.00006 0.00018 -0.00012 0.00015 -0.00021 0.00007 0.00003 -0.00006 0.00003 0.00004 -0.00006 0.00002 0.00010 -0.00003 -0.00007 -0.00015 0.00012 0.00003 0.00013 -0.00006 -0.00007 -0.00015 0.00012 0.00003 0.00003 0.00008 0.00020 0.00003 -0.00036 -0.00068 0.00016 0.00033 -0.00041 -0.00077 0.00071 0.00035 0.00077 0.00101 -0.00029 -0.00005 -0.00042 -0.00070 -0.00009 0.00027 -0.00048 -0.00055 -0.00001 -0.00008 0.00054 0.00016 0.00013 -0.00025 0.00160 0.00154 0.00190 0.00184 -0.00032 -0.00010 -0.00025 -0.00003 0.00119 0.00157 0.00126 0.00164 0.00092 0.00038 0.00057 0.00003 0.00043 0.00017 0.00022 -0.00005 -0.00080 -0.00037 -0.00023 0.00020 -0.00039 -0.00017 -0.00013 0.00009 0.00039 0.00019 -0.00004 -0.00024 0.00004 0.00019 -0.00013 0.00018 -0.00023 -0.00014 -0.00024 -0.00003 0.00002 -0.00012 -0.00003 -0.00020 -0.00002 -0.00005 0.00001 0.00007 -0.00019 -0.00012 0.00001 -0.00024 -0.00002 -0.00005 0.00000 -0.00003 -0.00009 0.00003 -0.00004 -0.00019 -0.00024 0.00026 -0.00016 -0.00010 0.00013 0.00000 -0.00010 0.00010 -0.00027 0.00019 0.00008 -0.00011 0.00011 0.00000 -0.00002 0.00011 -0.00009 -0.00007 -0.00021 0.00028 -0.00010 0.00018 -0.00008 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00006 0.00000 0.00000 0.00000 0.00007 -0.00026 0.00020 -0.00001 -0.00003 0.00005 0.00006 -0.00042 0.00036 -0.00024 0.00010 0.00029 -0.00005 0.00017 -0.00019 -0.00015 0.00033 -0.00097 -0.00064 -0.00190 -0.00157 0.00072 -0.00005 0.00160 0.00083 -0.00047 0.00044 0.00006 0.00020 0.00161 0.00116 0.00118 0.00073 0.00037 0.00022 0.00074 0.00059 -0.00059 -0.00105 -0.00155 -0.00201 -0.00042 0.00006 0.00001 0.00048 0.00020 0.00064 0.00066 0.00110 0.00044 -0.00002 0.00005 -0.00041 0.00059 0.00031 0.00011 -0.00017 -0.00053 -0.00007 -0.00005 0.00041 -0.00054 -0.00012 -0.00026 0.00016 0.00042 -0.00019 -0.00003 -0.00064 0.00015 0.00030 0.00010 0.00029 -0.00012 -0.00014 -0.00014 -0.00001 0.00015 -0.00015 -0.00001 -0.00004 0.00008 -0.00011 0.00000 -0.00002 -0.00004 -0.00003 -0.00001 -0.00013 -0.00001 -0.00011 0.00000 -0.00001 -0.00013 0.00001 -0.00001 -0.00007 -0.00005 0.00014 -0.00012 -0.00002 -0.00003 -0.00006 -0.00008 0.00014 -0.00010 -0.00002 0.00012 -0.00020 0.00000 0.00020 0.00008 0.00003 -0.00010 -0.00013 -0.00003 0.00016 0.00005 -0.00003 -0.00002 0.00004 -0.00008 0.00003 0.00005 -0.00013 0.00008 0.00010 -0.00003 -0.00007 -0.00008 -0.00015 0.00023 0.00011 -0.00009 -0.00002 -0.00008 -0.00031 0.00039 -0.00022 0.00018 0.00048 -0.00003 -0.00019 -0.00087 0.00001 0.00066 -0.00138 -0.00142 -0.00119 -0.00122 0.00149 0.00097 0.00131 0.00078 -0.00089 -0.00026 -0.00003 0.00047 0.00113 0.00061 0.00117 0.00065 0.00091 0.00037 0.00087 0.00034 0.00101 0.00049 0.00035 -0.00017 -0.00074 -0.00004 -0.00024 0.00045 0.00139 0.00222 0.00192 0.00274 0.00136 0.00036 0.00062 -0.00038 0.00102 0.00048 0.00032 -0.00022 -0.00132 -0.00043 -0.00028 0.00061 -0.00093 -0.00029 -0.00039 0.00025 0.00081 0.00000 -0.00007 -0.00088 2.68019 2.65930 2.67617 2.63563 2.43058 2.62169 2.63879 1.93236 2.58162 2.61241 2.72150 2.68601 2.78105 2.63188 2.05589 2.76690 2.64080 2.72897 2.05602 2.71527 2.05538 2.61783 2.05597 2.05230 2.62978 2.05586 2.05390 1.86052 1.85752 1.89091 2.23362 2.15866 1.84394 2.15422 1.82887 2.30009 1.92631 2.05759 2.29929 2.03271 1.90499 2.34548 1.93474 2.11926 2.22919 2.06587 2.08701 2.13031 2.12834 1.90391 2.25093 1.87117 2.19975 2.21226 1.87406 2.17468 2.23445 1.87069 2.21070 2.20180 1.91740 2.01857 2.34721 1.86011 2.22005 2.20302 1.92918 2.01669 2.33732 -3.14145 -0.00001 0.00027 -3.14150 -3.14097 -0.00009 -0.00014 3.14128 3.14125 -0.00062 0.00027 3.14159 0.00064 3.14129 -3.14154 -0.00089 -0.00037 -3.14084 -0.00003 -3.14145 -0.00080 3.14100 3.14115 -0.00024 0.00041 -3.14137 -3.14149 -0.00008 -0.00155 3.13991 3.13885 -0.00287 -0.00024 -3.14145 3.14116 -0.00005 3.13790 -0.00283 -0.00355 3.13890 0.00027 -3.14138 3.14110 -0.00055 0.00040 -3.14144 -3.14158 -0.00024 -0.00035 3.14107 3.14130 -0.00046 -0.00042 3.14140 3.14143 0.00006 0.00031 -3.14107 -3.14112 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000041 0.009887 0.001949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.360498e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 10 11 12 12 13 13 14 14 15 16 16 17 8 15 11 17 10 6 7 18 7 9 8 9 10 12 19 11 13 14 20 16 21 15 22 23 17 24 25 1.4182 1.4071 1.4161 1.3946 1.2863 1.3874 1.3965 1.0226 1.3661 1.3825 1.4402 1.4214 1.4716 1.3928 1.0879 1.4642 1.3975 1.4441 1.088 1.4369 1.0877 1.3854 1.088 1.086 1.3917 1.0879 1.0869 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 8 11 6 6 7 7 4 4 8 4 4 5 1 1 6 5 5 6 3 3 7 2 2 10 8 8 14 11 11 16 12 12 15 1 1 14 13 13 17 2 2 16 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 15 17 7 18 18 9 8 9 9 5 10 10 6 12 12 6 19 19 7 11 11 10 13 13 14 20 20 16 21 21 15 22 22 14 23 23 17 24 24 16 25 25 106.6035 106.4304 108.3332 127.9836 123.6832 105.652 123.4309 104.7914 131.7776 110.3753 117.8921 131.7326 116.4773 109.148 134.3748 110.8479 121.423 127.729 118.373 119.5782 122.0487 121.9422 109.0881 128.9696 107.208 126.0407 126.7514 107.3725 124.6077 128.0198 107.1771 126.6652 126.1577 109.8635 115.664 134.4725 106.5702 127.2047 126.2251 110.5388 115.5653 133.8959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 15 15 8 8 17 17 11 11 7 7 18 18 6 6 18 18 9 9 7 7 4 4 9 9 4 4 8 8 4 4 5 5 1 1 6 6 3 3 7 7 2 2 10 10 8 8 20 20 11 11 21 21 12 12 22 22 13 13 24 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 8 8 15 15 11 11 17 17 6 6 6 6 7 7 7 7 7 7 9 9 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 6 12 14 23 10 13 16 25 8 9 8 9 5 10 5 10 4 10 6 19 1 12 1 12 5 19 5 19 3 11 3 11 14 20 14 20 2 13 2 13 16 21 16 21 15 22 15 22 17 24 17 24 1 23 1 23 2 25 2 -179.9792 -0.0109 -0.012 -179.9931 -179.9538 0.0446 -0.0089 179.9442 180.0595 0.0456 0.0837 180.0698 -0.0489 179.9271 -180.0718 -0.0958 0.0298 -179.9418 -0.0003 -180.0188 -0.1105 179.9313 179.9075 -0.0507 -0.0285 -180.0085 -180.044 -0.024 -0.147 179.8754 179.8228 -0.1548 0.0285 -179.9892 179.9889 -0.0288 179.709 -0.2892 -0.3136 179.6883 -0.0623 -180.0083 179.936 -0.01 -0.0355 -180.0188 -180.0176 -0.001 0.0556 179.995 179.9992 -0.0614 0.0293 180.0054 180.0128 -0.0112 -0.0288 -179.9701 -179.9689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:14,16,12,13,15,17,9,6,8,11,10,7,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:25OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s4s5;s1s6;s5s6;s3s7;s2s10;s8;s11;s12;s1s14;s13;s2s16;s4;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.940419 0.000000 5.510186 3.465798 0.000000 2.903121 4.139762 2.909311 0.000000 4.663466 2.554601 3.551933 2.220840 0.000000 2.431611 4.688265 4.222811 1.366357 2.266553 0.000000 4.233743 2.795376 2.359743 1.367174 1.314496 2.203652 0.000000 1.362848 6.090700 5.343571 2.451499 3.651486 1.412000 3.564091 0.000000 3.750979 3.886231 4.478367 2.172588 1.372536 1.375075 2.128515 2.539328 0.000000 5.356531 2.383284 1.251508 2.481911 2.406315 3.585092 1.425645 4.885044 3.509145 0.000000 6.693141 1.330497 2.359580 3.790489 2.836583 4.663549 2.492500 6.049076 4.182426 1.486435 0.000000 2.247662 6.988817 6.658050 3.748764 4.481390 2.504738 4.701881 1.380059 3.161536 6.089535 7.124942 0.000000 7.855325 2.247658 2.990014 4.967533 4.082519 5.903475 3.727365 7.273973 5.430570 2.552344 1.334317 8.367928 0.000000 2.247570 8.252289 7.508125 4.661593 5.768992 3.619851 5.800082 2.237832 4.503005 7.118344 8.279784 1.415154 9.504794 0.000000 1.358970 8.175802 6.867895 4.226871 5.806350 3.540240 5.524242 2.186295 4.724132 6.697766 8.004904 2.230814 9.182019 1.375489 0.000000 8.810240 2.247597 4.284829 5.918907 4.570944 6.661855 4.580399 8.070147 5.934746 3.638251 2.168647 9.035776 1.415404 10.271373 10.098863 0.000000 8.277953 1.358809 4.450971 5.465774 3.790397 5.995936 4.105585 7.400545 5.099389 3.517970 2.122337 8.245393 2.230927 9.541665 9.507209 1.375585 0.000000 2.727146 4.825250 2.785751 1.011721 3.188142 2.128786 2.127042 2.776643 3.157907 2.811004 4.265301 4.154767 5.328294 4.802452 4.083229 6.427128 6.128062 0.000000 4.320498 4.428454 5.513715 3.230546 2.137540 2.212079 3.153973 2.981545 1.080917 4.477668 4.947482 3.126910 6.157979 4.541128 5.061808 6.472859 5.506474 4.192434 0.000000 3.291472 6.924504 7.118147 4.256128 4.447415 2.900554 4.960100 2.205582 3.074987 6.384573 7.238249 1.081427 8.482948 2.237058 3.280606 8.996732 8.101407 4.848293 2.672024 0.000000 8.165513 3.287375 2.991608 5.357300 4.832329 6.421460 4.265296 7.731036 6.122532 2.967048 2.176979 8.898962 1.080238 9.950142 9.507498 2.243001 3.282156 5.546539 6.924722 9.108440 0.000000 3.286887 9.215795 8.586482 5.729717 6.718285 4.639554 6.836055 3.289462 5.405592 8.174300 9.302219 2.244060 10.533074 1.080398 2.194806 11.257946 10.484296 5.881968 5.292297 2.721803 10.998101 0.000000 2.069600 9.003391 7.364164 4.945145 6.715563 4.459396 6.292633 3.182175 5.713217 7.355131 8.731099 3.302680 9.865205 2.261830 1.080137 10.862035 10.344613 4.607148 6.114882 4.336047 10.106208 2.763847 0.000000 9.868283 3.286936 5.208761 6.977548 5.612861 7.721431 5.645140 9.129024 6.966911 4.666646 3.221888 10.080354 2.244383 11.324878 11.158008 1.080431 2.194962 7.462694 7.457832 10.014235 2.732105 12.305721 11.916523 0.000000 8.823365 2.069739 5.423914 6.124535 4.238766 6.470698 4.796708 7.841873 5.426253 4.422553 3.124001 8.551027 3.302912 9.894543 9.988726 2.261876 1.080280 6.869483 5.644512 8.283994 4.338500 10.781757 10.878793 2.763829 0.000000 1.8433912 0.2075136 0.1881775 -9.98752 -9.98196 -9.96988 -9.96720 -9.96397 -9.95069 -9.95003 -9.92748 -9.92332 -9.92165 -9.90610 -9.90349 -1.07411 -1.06599 -0.98155 -0.95244 -0.83536 -0.76526 -0.75128 -0.74843 -0.71689 -0.68748 -0.61879 -0.58841 -0.57282 -0.56231 -0.55689 -0.54663 -0.51706 -0.50191 -0.48430 -0.45212 -0.44392 -0.42738 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85720 -18.83262 -18.74778 -14.06819 -13.99827 -9.98752 -9.98196 -9.96988 -9.96720 -9.96397 -9.95069 -9.95003 -9.92748 -9.92332 -9.92165 -9.90610 -9.90349 -1.07411 -1.06599 -0.98155 -0.95244 -0.83536 -0.76526 -0.75128 -0.74843 -0.71689 -0.68748 -0.61879 -0.58841 -0.57282 -0.56231 -0.55689 -0.54663 -0.51706 -0.50191 -0.48430 -0.45212 -0.44392 -0.42738 -0.42393 -0.42207 -0.41054 -0.40096 -0.38516 -0.38131 -0.37403 -0.36432 -0.35404 -0.34680 -0.34211 -0.33026 -0.28132 -0.27493 -0.25993 -0.25813 -0.22526 -0.21641 -0.20231 -0.19810 -0.10069 -0.05823 -0.01770 -0.00514 0.02474 0.04995 0.06558 0.07399 0.08834 0.09388 0.10713 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0.000000 3.341673 7.660096 7.140525 4.403754 4.716940 3.043782 5.203730 2.215123 3.336090 6.642932 7.711210 1.088002 9.083863 2.269248 3.330270 9.826712 9.023392 4.973817 2.982544 0.000000 7.933826 3.336228 2.855518 5.333807 5.283350 6.575783 4.397444 7.823753 6.510614 2.946111 2.205107 9.155678 1.087665 10.013457 9.331931 2.274436 3.326887 5.282819 7.436422 9.588700 0.000000 3.335381 9.797118 8.350083 5.786887 6.918278 4.746150 6.976455 3.336634 5.627768 8.241731 9.538280 2.268392 10.816703 1.087977 2.209406 11.785666 11.191080 5.900352 5.581164 2.744796 11.099925 0.000000 2.117310 9.297135 6.896239 4.912532 6.796115 4.514762 6.302489 3.267536 5.848331 7.206146 8.649498 3.355804 9.730076 2.281835 1.086038 10.925795 10.651723 4.533515 6.304670 4.392111 9.751751 2.790035 0.000000 9.961629 3.337326 5.244620 7.152262 6.215651 8.129740 5.887980 9.528432 7.594773 4.744079 3.339336 10.724386 2.266891 11.807111 11.363802 1.087910 2.215807 7.416386 8.267683 10.913746 2.764695 12.864278 11.946153 0.000000 9.251756 2.105779 5.632574 6.464542 4.758735 7.019225 5.068114 8.455598 6.070791 4.578251 3.255169 9.421366 3.346041 10.698315 10.575336 2.283774 1.086880 7.086948 6.442768 9.352792 4.389850 11.675325 11.358748 2.789785 0.000000 1.8349596 0.1944912 0.1758527 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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6020 LenP2D= 20096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.19D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -795.933009497297 -796.001289692666 -0.068280195369 -796.096227186823 -0.094937494157 -793.311223445568 2.785003741256 -795.870163637152 -2.558940191584 -796.153177413946 -0.283013776794 -796.167103034372 -0.013925620426 -796.168963211811 -0.001860177439 -796.169125728924 -0.000162517113 -796.169139403196 -0.000013674272 -796.169149767547 -0.000010364351 -796.169148685611 0.000001081936 -796.169150220371 -0.000001534760 -796.169150213151 0.000000007220 -796.169150244309 -0.000000031158 -796.169150250692 -0.000000006384 -796.169150251050 -0.000000000358 -796.169150251059 -0.000000000009 -796.169150251056 0.000000000004 -796.169150251 19 7.942671857434e+02 -4.039866286195e+03 1.359437577745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28073086e+00 -6.48689651e-01 1.82769444e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022057332 0.031247317 -0.002636316 0.002716172 -0.038338447 -0.017974643 -0.008340641 0.039441967 0.000914349 -0.003857751 0.024823363 -0.002848029 -0.010890348 -0.046350337 0.008606833 -0.013376650 0.019420897 -0.002001528 0.013952960 0.021896507 -0.003170467 0.009869635 -0.033218155 0.003079258 0.009041238 -0.040801435 0.003550845 0.033724871 -0.004062947 -0.000768794 -0.092822418 0.052445131 -0.000980905 -0.000342471 -0.014271864 0.001206077 0.041396638 0.021110886 0.016932603 -0.016934859 -0.001567144 0.000072288 -0.036068412 0.011713060 -0.001125323 0.024712197 -0.009631500 0.003813533 0.027543148 -0.034513788 -0.007292729 0.000091712 0.008358945 -0.000879240 -0.002375481 -0.004276299 0.000449626 0.002018367 -0.003557692 0.000319634 -0.002021313 0.003971809 0.000676981 -0.004357310 -0.001834723 0.000136326 -0.003474499 0.002625414 -0.000254302 0.004709899 -0.001084890 0.001441331 0.003027984 -0.003546077 -0.001267407 0.092822418 0.020635001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -796.207308033063 -796.207465286236 -0.000157253173 -796.207458298968 0.000006987268 -796.207466813240 -0.000008514272 -796.207444281070 0.000022532170 -796.207443704496 0.000000576575 -796.207444530716 -0.000000826221 -796.207444555237 -0.000000024521 -796.207444624470 -0.000000069233 -796.207444628690 -0.000000004221 -796.207444628774 -0.000000000084 -796.207444628794 -0.000000000020 -796.207444628806 -0.000000000012 -796.207444629 13 7.926473764442e+02 -3.980607634947e+03 1.330919134355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.847471 -18.838705 -18.751290 -14.065993 -14.005193 -9.999995 -9.986350 -9.972484 -9.971991 -9.971983 -9.970021 -9.968523 -9.935207 -9.928045 -9.927810 -9.922932 -9.922568 -1.034689 -1.029699 -0.959858 -0.936113 -0.818782 -0.751847 -0.743800 -0.736048 -0.709206 -0.677334 -0.613230 -0.577704 -0.566333 -0.555757 -0.549970 -0.545616 -0.510557 -0.498522 -0.473384 -0.452384 -0.428944 -0.424385 -0.414700 -0.409975 -0.399867 -0.393731 -0.386758 -0.379222 -0.375531 -0.368521 -0.358197 -0.341384 -0.338145 -0.325538 -0.274640 -0.268754 -0.260937 -0.252883 -0.227471 -0.220474 -0.213940 -0.196409 -0.112233 -0.067930 -0.030865 -0.009966 0.007520 0.044181 0.056093 0.068385 0.072955 0.083751 0.087494 0.099469 0.109967 0.114310 0.116238 0.125490 0.127828 0.140661 0.142157 0.152729 0.167953 0.189376 0.196121 0.211097 0.219045 0.233177 0.241955 0.246656 0.248884 0.261052 0.268514 0.279653 0.283465 0.289963 0.298710 0.304066 0.310262 0.318190 0.324367 0.328614 0.329338 0.335517 0.347407 0.351939 0.355953 0.360097 0.360676 0.368920 0.374729 0.386344 0.391063 0.397418 0.415375 0.427353 0.429250 0.439112 0.444430 0.461348 0.480601 0.501224 0.506571 0.515868 0.527637 0.560621 0.565365 0.573325 0.583946 0.593343 0.615361 0.627336 0.628323 0.634491 0.643587 0.685028 0.718449 0.725050 0.746043 0.748620 0.777241 0.787926 0.799352 0.811654 0.829312 0.859395 0.880023 0.890235 0.901523 0.928988 0.937755 0.961481 0.978010 0.993302 1.037460 1.064981 1.090401 1.106849 1.126610 1.137252 1.139444 1.153493 1.219826 1.241358 1.281089 1.352334 1.363396 1.388256 1.535658 1.677321 1.729511 1.752449 22.272660 22.372406 22.417288 22.425160 22.513381 22.544140 22.580597 22.603126 22.657854 22.664449 22.706327 22.711695 31.468393 31.551014 41.494169 41.498857 41.554444 29.115855 29.115432 29.117767 22.043619 22.046712 15.955089 15.954715 15.954527 15.953683 15.956765 15.956232 15.954151 15.953995 15.955290 15.954967 15.954919 15.955161 2.482933 2.489182 1.991198 2.403481 2.099970 1.823278 1.810319 1.779377 1.829813 1.839616 1.799226 1.610853 1.663284 1.566883 1.663067 1.688908 1.536076 1.443761 1.507724 1.655474 1.616288 1.284489 1.781152 1.480223 1.415775 1.480994 1.426712 1.388893 1.412717 1.473734 2.331613 2.256419 1.607987 2.284429 1.569334 1.569477 1.591453 1.430785 2.006680 1.514720 2.392868 1.423641 1.921136 1.811756 1.917252 1.564655 1.653098 2.066426 1.869931 2.267947 2.169017 1.393280 1.570768 1.615353 1.554840 1.227404 1.163759 1.499214 1.336429 1.508187 1.793374 1.508005 1.616255 1.472601 1.739378 1.501513 1.459637 1.984412 1.590882 1.246058 2.035108 1.246039 2.015282 1.278338 1.539658 1.680156 1.296125 1.933644 1.629334 1.344588 1.800678 1.606099 1.388279 1.773212 1.664901 1.412261 2.433258 1.451622 1.927663 1.620479 1.910861 2.085642 1.554832 2.100021 1.502024 2.317792 1.451054 2.544205 2.659470 2.884621 2.310848 1.571278 2.945230 2.877275 1.905922 2.235479 2.017311 2.444363 2.235968 2.407260 2.845714 2.688135 2.048014 2.333818 3.040712 2.215436 2.376358 2.699723 2.683292 2.629561 2.581666 2.665825 2.593202 2.603161 2.789659 2.773526 2.706100 2.673767 2.835779 2.723574 2.828796 2.825844 2.631012 2.791623 2.914144 2.814376 2.871988 2.715813 2.717454 2.824861 2.806832 2.749214 2.746501 3.033408 3.010840 2.865725 2.811013 3.779485 4.125384 5.203489 5.365672 5.367632 57.409930 57.409351 57.403087 57.404313 57.407950 57.406288 57.399460 57.398132 57.386318 57.389479 57.386475 57.385448 80.071531 80.070505 105.844967 105.843456 105.843207 7.926473764442D+02 PT1680S Tue Jul 4 15:33:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C C C H H H H H H H H -0.199956 -0.140382 -0.215217 -0.414798 0.011616 0.383065 0.078819 0.184761 -0.466440 -0.044710 0.288191 -0.361966 -0.367514 -0.276764 -0.189069 -0.286389 -0.200141 0.347390 0.263509 0.263388 0.284001 0.264439 0.268166 0.261493 0.264506 0.00000 -10.00000 -9.98635 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0.74362 0.97945 1.02385 1.10984 0.13358 0.19507 0.42944 1.15987 0.83019 0.89714 0.76104 1.04370 1.00496 0.84092 0.08623 0.11125 0.28218 1.17430 0.81406 0.76174 0.31097 0.88883 0.86821 0.84673 -0.10843 -0.12335 0.21409 1.17435 0.81402 0.77107 0.32554 0.84510 0.86442 0.86253 -0.03979 0.07873 0.22527 1.17438 0.81389 0.76716 0.37447 0.93873 0.73606 0.87793 -0.10358 -0.01385 0.21821 1.17433 0.81412 0.75915 0.53306 0.83724 0.95160 0.82181 0.11397 0.19026 0.24238 1.17450 0.81377 0.78052 0.38471 0.92555 0.86066 0.72743 0.10274 0.03054 0.17917 1.17441 0.81388 0.77191 0.36628 0.95048 0.72174 0.87522 -0.09730 -0.05937 0.23283 1.17432 0.81417 0.74891 0.54050 0.87961 0.94952 0.80654 0.01846 0.18532 0.25423 1.17437 0.81415 0.75588 0.53615 0.88872 0.96439 0.76647 0.02613 0.17500 0.23099 1.17437 0.81422 0.75537 0.48660 0.94251 0.88541 0.79866 0.15932 -0.01819 0.26002 1.17447 0.81416 0.77486 0.46097 0.70550 0.98483 0.84507 0.04257 0.12507 0.23732 1.17436 0.81424 0.75493 0.49226 0.94811 0.88241 0.79962 0.16291 -0.03101 0.26290 1.17449 0.81411 0.77956 0.46278 0.72146 0.98963 0.82006 0.04049 0.12613 0.22650 0.47462 0.16646 0.51382 0.22425 0.51007 0.22942 0.50752 0.20859 0.50959 0.23175 0.50924 0.22444 0.50956 0.23159 0.50925 0.22354 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C C C H H H H H H H H -0.251541 -0.187930 -0.257365 -0.439726 -0.017484 0.352854 0.078772 0.216607 -0.437930 0.020425 0.249902 -0.371578 -0.332232 -0.258292 -0.164830 -0.260726 -0.155215 0.358920 0.261935 0.260506 0.283884 0.258664 0.266321 0.258851 0.267208 0.00000 -7.66938845e-01 -3.57934251e-01 -2.29613048e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9494 -0.9098 -0.0584 2.1520 -56.4802 -95.2762 -101.5292 -1.8035 0.0706 0.2882 27.9483 -10.8477 -17.1007 -1.8035 0.0706 0.2882 17.9201 4.9154 -13.4501 -19.8231 -2.2137 -2.9465 4.8008 10.8611 -5.8359 -1.8600 -5160.9526 -739.0068 -108.7761 -104.0953 -12.6757 -16.9571 -14.6455 -21.0131 -18.4199 -1062.1841 -1284.7480 -157.2281 11.1778 -7.3865 2.1800 0 -796.2074446 2.862E-9 7.882E-5 20.778893,-8.0649728,-12.7139201,-1.3408913,0.0524539,0.2142808 C01[X(C12H8N2O3)] -0.7669388 -0.3579343 -0.0229613 @ 0.000093646 0.000082129 -0.000000347 -0.000079557 0.000001997 0.000054574 0.000018710 -0.000146159 0.000000766 0.000043185 -0.000134293 -0.000037491 -0.000104778 -0.000056941 -0.000047894 0.000059009 0.000009613 0.000041220 -0.000120589 0.000107034 0.000130674 -0.000006413 -0.000160587 0.000081006 0.000102560 0.000113531 -0.000050111 -0.000038034 0.000064737 -0.000013053 0.000138321 0.000155007 -0.000113012 0.000033415 0.000081430 -0.000057838 -0.000040241 -0.000135141 0.000136475 0.000069738 0.000040852 0.000068563 -0.000217273 -0.000059706 -0.000062198 -0.000127647 -0.000002837 -0.000121985 0.000223370 0.000043372 0.000063698 -0.000007156 -0.000004800 -0.000068665 -0.000007403 0.000007876 -0.000005441 0.000003527 0.000005591 0.000004416 -0.000024117 -0.000009996 0.000000211 0.000007343 0.000004265 0.000007618 0.000034895 0.000013721 -0.000000944 -0.000004249 -0.000004364 0.000011787 -0.000050262 -0.000016329 -0.000022029 220.13999999999993 AuxInfo=1/0/N:14,16,12,13,15,17,9,6,8,11,10,7,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:25OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s4s5;s1s6;s5s6;s3s7;s2s10;s8;s11;s12;s1s14;s13;s2s16;s4;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000130202 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:14,16,12,13,15,17,9,6,8,11,10,7,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:25OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s4s5;s1s6;s5s6;s3s7;s2s10;s8;s11;s12;s1s14;s13;s2s16;s4;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23611.inp" -scrdir="/scratch/" chk=000130202-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 000130202 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000234 0.000077 0.022683 0.005725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.001210e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.8336685378 186 440 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:14,16,12,13,15,17,9,6,8,11,10,7,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:25OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s4s5;s1s6;s5s6;s3s7;s2s10;s8;s11;s12;s1s14;s13;s2s16;s4;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.203221 0.000000 5.112398 3.673813 0.000000 2.839025 4.387451 2.738069 0.000000 4.685283 2.944332 3.685219 2.268166 0.000000 2.430351 5.068421 4.106293 1.387416 2.308769 0.000000 4.211996 2.994668 2.370492 1.396461 1.366057 2.256959 0.000000 1.418212 6.506979 5.169818 2.490104 3.721753 1.440160 3.640464 0.000000 3.813583 4.324038 4.506465 2.225363 1.382508 1.421399 2.190091 2.611911 0.000000 5.223251 2.518578 1.286272 2.457342 2.590010 3.634433 1.471624 4.925289 3.645995 0.000000 6.634000 1.416115 2.378581 3.814157 3.165675 4.824159 2.568331 6.201820 4.477142 1.464193 0.000000 2.290634 7.581876 6.549300 3.839339 4.672265 2.611416 4.867772 1.392791 3.361819 6.228870 7.433044 0.000000 7.791852 2.291865 2.978171 5.038430 4.561885 6.150519 3.899493 7.489883 5.872314 2.582729 1.397471 8.761305 0.000000 2.285553 8.781197 7.262670 4.706804 5.941751 3.714262 5.920545 2.283736 4.702054 7.163478 8.475095 1.444124 9.741563 0.000000 1.407078 8.553485 6.499243 4.225058 5.915858 3.608285 5.576240 2.265310 4.875503 6.628529 8.032220 2.277362 9.198800 1.385357 0.000000 8.917998 2.289852 4.350370 6.095744 5.132977 7.047226 4.811409 8.451155 6.510441 3.721137 2.284038 9.638737 1.436928 10.731951 10.316066 0.000000 8.569863 1.394564 4.622328 5.739649 4.318364 6.462603 4.358236 7.900705 5.690024 3.652437 2.251083 8.971878 2.267637 10.175692 9.931062 1.391688 0.000000 2.653353 4.981553 2.462393 1.022564 3.239269 2.171825 2.140011 2.837920 3.227409 2.689882 4.149755 4.229494 5.197199 4.815234 4.049133 6.408658 6.261022 0.000000 4.417493 4.935398 5.573684 3.287626 2.159447 2.257543 3.226272 3.054098 1.087927 4.648257 5.322868 3.360261 6.717231 4.795873 5.260781 7.200663 6.231040 4.268128 0.000000 3.341673 7.660096 7.140525 4.403755 4.716940 3.043783 5.203731 2.215123 3.336090 6.642932 7.711210 1.088002 9.083864 2.269249 3.330271 9.826712 9.023392 4.973817 2.982543 0.000000 7.933826 3.336228 2.855518 5.333807 5.283350 6.575782 4.397444 7.823753 6.510615 2.946111 2.205108 9.155678 1.087665 10.013458 9.331931 2.274436 3.326887 5.282820 7.436422 9.588700 0.000000 3.335381 9.797118 8.350083 5.786887 6.918277 4.746150 6.976455 3.336633 5.627767 8.241731 9.538279 2.268392 10.816702 1.087976 2.209405 11.785665 11.191080 5.900351 5.581163 2.744796 11.099924 0.000000 2.117310 9.297135 6.896239 4.912532 6.796115 4.514762 6.302489 3.267536 5.848331 7.206146 8.649497 3.355804 9.730076 2.281835 1.086038 10.925794 10.651723 4.533514 6.304669 4.392111 9.751751 2.790034 0.000000 9.961629 3.337326 5.244620 7.152263 6.215652 8.129740 5.887980 9.528432 7.594774 4.744079 3.339336 10.724387 2.266891 11.807112 11.363802 1.087911 2.215808 7.416387 8.267684 10.913747 2.764695 12.864278 11.946153 0.000000 9.251756 2.105779 5.632573 6.464542 4.758735 7.019225 5.068114 8.455598 6.070791 4.578251 3.255168 9.421366 3.346041 10.698315 10.575336 2.283774 1.086880 7.086948 6.442768 9.352792 4.389850 11.675325 11.358747 2.789786 0.000000 C12H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:14,16,12,13,15,17,9,6,8,11,10,7,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:25OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s4s5;s1s6;s5s6;s3s7;s2s10;s8;s11;s12;s1s14;s13;s2s16;s4;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8349595 0.1944912 0.1758527 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= 7021 NPrTT= 36966 LenC2= 6020 LenP2D= 20096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.19D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -795.989488932163 -796.042726583289 -0.053237651126 -796.126798193970 -0.084071610681 -793.188730740853 2.938067453117 -795.850971580944 -2.662240840091 -796.185823310929 -0.334851729985 -796.203325721729 -0.017502410800 -796.207107512673 -0.003781790944 -796.207419026634 -0.000311513961 -796.207442266007 -0.000023239374 -796.207444096756 -0.000001830749 -796.207441670298 0.000002426458 -796.207441256061 0.000000414237 -796.207441934893 -0.000000678832 -796.207441952430 -0.000000017537 -796.207441972520 -0.000000020090 -796.207441973776 -0.000000001257 -796.207441973972 -0.000000000196 -796.207441973974 -0.000000000002 -796.207441973993 -0.000000000019 -796.207441974 20 7.926473916488e+02 -3.980607612772e+03 1.330919110611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509307. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.61D-15 1.28D-09 XBig12= 1.36D+03 3.05D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.61D-15 1.28D-09 XBig12= 2.30D+02 3.48D+00. 75 vectors produced by pass 2 Test12= 9.61D-15 1.28D-09 XBig12= 1.62D+00 1.26D-01. 75 vectors produced by pass 3 Test12= 9.61D-15 1.28D-09 XBig12= 1.58D-03 4.99D-03. 68 vectors produced by pass 4 Test12= 9.61D-15 1.28D-09 XBig12= 7.21D-07 6.72D-05. 18 vectors produced by pass 5 Test12= 9.61D-15 1.28D-09 XBig12= 8.16D-11 6.97D-07. 2 vectors produced by pass 6 Test12= 9.61D-15 1.28D-09 XBig12= 5.22D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 388 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.219 2.225 152.059 -0.028 -0.008 59.659 655.197 13.665 389.439 -0.107 -0.018 88.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1180.600S Tue Jul 4 15:39:00 2017 -18.84747 -18.83870 -18.75129 -14.06600 -14.00519 -10.00000 -9.98635 -9.97248 -9.97199 -9.97198 -9.97002 -9.96852 -9.93520 -9.92804 -9.92781 -9.92293 -9.92257 -1.03469 -1.02970 -0.95986 -0.93611 -0.81878 -0.75185 -0.74380 -0.73605 -0.70921 -0.67733 -0.61323 -0.57770 -0.56633 -0.55576 -0.54997 -0.54562 -0.51056 -0.49852 -0.47338 -0.45238 -0.42894 -0.42438 -0.41470 -0.40997 -0.39987 -0.39373 -0.38676 -0.37922 -0.37553 -0.36852 -0.35820 -0.34138 -0.33814 -0.32554 -0.27464 -0.26875 -0.26094 -0.25288 -0.22747 -0.22047 -0.21394 -0.19641 -0.11223 -0.06793 -0.03086 -0.00997 0.00752 0.04418 0.05609 0.06838 0.07295 0.08375 0.08749 0.09947 0.10997 0.11431 0.11624 0.12549 0.12783 0.14066 0.14216 0.15273 0.16796 0.18938 0.19612 0.21110 0.21905 0.23318 0.24196 0.24666 0.24888 0.26105 0.26852 0.27965 0.28346 0.28996 0.29871 0.30406 0.31026 0.31819 0.32436 0.32861 0.32934 0.33552 0.34741 0.35194 0.35595 0.36010 0.36067 0.36892 0.37473 0.38635 0.39106 0.39741 0.41538 0.42735 0.42925 0.43912 0.44443 0.46135 0.48060 0.50123 0.50657 0.51587 0.52764 0.56063 0.56537 0.57332 0.58395 0.59334 0.61536 0.62734 0.62832 0.63449 0.64359 0.68503 0.71845 0.72505 0.74604 0.74862 0.77724 0.78793 0.79935 0.81166 0.82931 0.85940 0.88002 0.89024 0.90152 0.92899 0.93775 0.96148 0.97801 0.99330 1.03748 1.06499 1.09039 1.10685 1.12660 1.13726 1.13944 1.15349 1.21982 1.24136 1.28109 1.35234 1.36339 1.38826 1.53565 1.67732 1.72951 1.75245 22.27266 22.37241 22.41729 22.42516 22.51338 22.54414 22.58060 22.60313 22.65785 22.66445 22.70633 22.71169 31.46839 31.55101 41.49417 41.49886 41.55444 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C C C H H H H H H H H -0.251547 -0.187923 -0.257374 -0.439721 -0.017482 0.352857 0.078730 0.216639 -0.437943 0.020463 0.249891 -0.371585 -0.332241 -0.258295 -0.164825 -0.260720 -0.155221 0.358921 0.261941 0.260505 0.283891 0.258664 0.266319 0.258850 0.267204 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 16 17 O O O N N C C C C C C C C C C C C -0.251547 -0.187923 -0.257374 -0.080799 -0.017482 0.352857 0.078730 0.216639 -0.176002 0.020463 0.249891 -0.111079 -0.048350 0.000369 0.101494 -0.001870 0.111983 0.00000 -7.62569570e-01 -3.67880810e-01 1.20293257e-03 3.56218790e+02 2.22472706e+00 1.52058752e+02 -2.76228532e-02 -7.68061257e-03 5.96589252e+01 -3.1986 -0.5263 -0.0007 -0.0003 0.0007 5.1039 28.9260 44.2895 56.9344 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8745 44.2874 56.8988 62.7225 114.4089 117.7877 176.6612 209.7473 220.1695 274.1263 340.5142 394.7812 422.5108 473.6135 579.0400 582.6194 584.1441 588.8851 628.2206 664.4511 682.1958 724.7661 756.4388 762.8602 792.6077 812.7783 828.2432 836.3746 844.6347 861.2655 869.6369 870.5885 881.1955 905.4989 906.2295 947.2309 988.1667 1006.5690 1015.2750 1047.2034 1055.6117 1076.4651 1132.6157 1136.3942 1170.1518 1183.4458 1200.0452 1210.3912 1277.3097 1297.0022 1339.1696 1342.5819 1370.8870 1382.1220 1426.2681 1453.1526 1477.1658 1494.7179 1512.8732 1559.6558 1637.0393 3222.9949 3225.9880 3227.7382 3237.9466 3244.0093 3265.5409 3272.0333 3560.4961 6.3365 4.7307 5.1735 5.9923 5.9117 6.8182 6.8150 6.4393 6.6717 5.7934 7.0169 9.5143 8.3320 5.3001 4.2355 3.5097 9.3312 3.5698 4.6119 6.0181 3.3121 1.2691 1.2627 4.3660 1.2694 1.3529 7.6867 1.4610 1.3960 5.8214 6.3809 6.3593 1.3619 4.8121 1.4014 4.3928 2.6427 1.9864 1.6798 2.6646 2.8855 2.3002 1.6051 1.6864 2.3309 3.1849 1.8237 1.5920 2.7405 2.6843 3.5405 5.0365 2.7597 4.5300 7.4169 4.8671 5.0546 11.1240 4.5542 7.2314 8.5339 1.0924 1.0912 1.0979 1.0994 1.0990 1.1089 1.1079 1.0815 0.0031 0.0055 0.0099 0.0139 0.0456 0.0557 0.1253 0.1669 0.1905 0.2565 0.4794 0.8737 0.8763 0.7005 0.8367 0.7019 1.8760 0.7294 1.0724 1.5654 0.9082 0.3928 0.4257 1.4970 0.4699 0.5266 3.1067 0.6021 0.5868 2.5442 2.8432 2.8398 0.6231 2.3247 0.6781 2.3222 1.5204 1.1858 1.0202 1.7217 1.8945 1.5704 1.2132 1.2831 1.8804 2.6281 1.5474 1.3741 2.6344 2.6605 3.7410 5.3488 3.0557 5.0985 8.8895 6.0554 6.4983 14.6430 6.1414 10.3640 13.4746 6.6860 6.6911 6.7390 6.7910 6.8142 6.9670 6.9885 8.0781 1.7651 3.1356 0.0087 1.8694 2.1284 1.3654 1.2424 3.2854 15.9379 4.1237 3.8371 0.9047 1.6061 15.2036 1.1176 5.5147 1.3703 11.7459 1.8244 2.5274 5.4527 78.9649 98.8832 19.5119 60.5800 27.2304 113.4599 59.3978 28.9058 10.5481 6.4979 2.0855 0.0000 10.3786 2.3045 21.3882 9.7398 2.8315 40.7170 28.7939 44.5977 13.2759 1.2501 1.2193 74.1034 53.7966 25.3736 4.3702 164.7032 1.6742 4.1421 28.4580 3.1259 6.6402 157.2036 168.2496 167.1232 157.4669 11.8999 286.3578 7.8380 9.1486 3.3509 4.4786 0.3284 0.9913 0.3852 0.2869 77.0785 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.15 0.00 0.00 -0.21 0.00 0.00 0.18 0.00 0.00 0.07 0.00 0.00 0.24 0.00 0.00 0.11 0.00 0.00 0.14 0.00 0.00 0.02 0.00 0.00 0.22 0.00 0.00 0.12 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 -0.24 0.00 0.00 -0.13 0.00 0.00 -0.29 0.00 0.00 0.01 0.00 0.00 0.28 0.00 0.00 0.15 0.00 0.00 0.22 0.00 0.00 -0.16 0.00 0.00 -0.37 0.00 0.00 -0.15 0.00 0.00 -0.47 0.00 0.00 0.15 0.00 0.00 0.19 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 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