Gaussian 09 GINC-KIMIK2025 CBGUSER 000259230 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:17,16,14,12,10,11,13,7,9,8,15,5,6,2,3,4,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s7;s5s9;s8;s6s10;s12s13;s1s2s9;s1;s16;s5;s10;s11;s12;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18570.inp" -scrdir="/scratch/" chk=000259230.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 000259230 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 1 1 2 3 4 5 5 5 6 7 7 7 8 9 9 10 10 11 12 12 13 14 16 16 16 17 17 17 15 16 15 6 6 8 11 18 13 8 9 10 12 11 15 13 19 20 14 21 14 22 17 23 24 25 26 27 1.3794 1.4722 1.2112 1.2221 1.2193 1.4082 1.403 1.0048 1.4772 1.4367 1.4456 1.4017 1.4099 1.3898 1.459 1.3931 1.1006 1.0822 1.3811 1.0867 1.4242 1.0969 1.5129 1.1038 1.1038 1.0972 1.0985 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 15 8 8 11 3 3 4 8 8 9 5 5 7 7 7 11 7 7 13 5 5 9 8 8 14 6 6 10 12 12 13 1 1 2 1 1 1 17 17 23 16 16 16 25 25 26 1 5 5 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 16 16 16 17 17 17 17 17 17 16 11 18 18 4 13 13 9 10 10 7 12 12 11 15 15 13 19 19 9 20 20 14 21 21 10 14 14 13 22 22 2 9 9 17 23 24 23 24 24 25 26 27 26 27 27 116.3214 108.7211 125.4528 125.826 124.6405 117.4861 117.8734 106.702 119.8836 133.4143 107.53 130.4352 122.0348 107.8275 124.3185 127.8541 117.335 120.5559 122.1091 109.2194 122.5588 128.2218 117.2947 121.1987 121.5066 119.3009 118.0582 122.6409 120.8109 120.8269 118.3622 121.3654 109.982 128.6526 103.8728 107.5765 107.5761 113.7077 113.7078 109.8711 111.1011 111.4784 111.4781 107.8681 107.8678 106.8432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 16 16 15 15 15 11 11 18 18 8 8 18 18 3 3 4 4 9 9 10 10 8 8 10 10 8 8 9 9 5 5 7 7 7 7 15 15 7 7 11 11 7 7 19 19 8 8 21 21 6 6 10 10 1 1 1 23 23 23 24 24 24 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 16 16 16 8 8 8 8 11 11 11 11 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 2 9 17 23 24 7 12 7 12 9 20 9 20 10 14 10 14 5 12 5 12 11 15 11 15 13 19 13 19 14 21 14 21 5 20 5 20 1 2 1 2 6 14 6 14 13 22 13 22 12 22 12 22 25 26 27 25 26 27 25 26 27 0.0092 179.9895 -179.9978 -59.1563 59.1608 -0.0002 -179.9997 179.999 -0.0004 0.0002 179.9999 -179.9991 0.0006 179.9977 -0.0031 0.0116 -179.9893 0.0002 179.9997 -179.9997 -0.0002 0.0 -179.9998 179.9998 0.0001 -0.0006 179.9995 179.9996 -0.0003 -179.9999 -0.0009 0.0007 179.9997 -0.0001 -179.9998 179.9996 0.0 -179.9841 -0.0056 0.0162 179.9947 -180.0 0.0009 -0.0001 -179.9992 -0.0004 -179.9999 -179.9994 0.0011 -179.9995 0.0 -0.0004 179.9991 179.9954 -59.656 59.6473 63.3688 -176.2826 -56.9793 -63.3785 56.9701 176.2734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6550 LenP2D= 21844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.63D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00595 0.00671 0.00736 0.01309 0.01521 0.01597 0.01616 0.01623 0.01680 0.01724 0.01759 0.01875 0.01947 0.01964 0.01998 0.02049 0.02125 0.02139 0.02179 0.05415 0.05420 0.05712 0.05830 0.09764 0.11398 0.13489 0.15535 0.15927 0.16000 0.16000 0.16000 0.16001 0.16029 0.16154 0.18715 0.22100 0.22410 0.22830 0.23718 0.24463 0.24814 0.24942 0.25000 0.25001 0.25002 0.25802 0.27828 0.28621 0.31747 0.33269 0.33271 0.33633 0.33845 0.34011 0.34021 0.34131 0.35224 0.35402 0.35723 0.36254 0.36875 0.38486 0.41281 0.41676 0.42459 0.43665 0.44511 0.46003 0.46250 0.47472 0.48700 0.49583 0.62739 0.95043 0.98772 RFO step: Lambda=-1.03829179D-05. 1 2 3 0.00157745 0.00000130 0.00000000 0.00000133 0.00000102 0.00000102 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 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.65105 2.82223 2.37706 2.44447 2.43836 2.64849 2.63248 1.92390 2.80025 2.72058 2.74933 2.66891 2.66896 2.64323 2.76805 2.66070 2.06461 2.05416 2.65111 2.06764 2.69208 2.06441 2.88242 2.08833 2.08833 2.08834 2.08439 2.08439 2.01766 1.91501 2.18503 2.18315 2.16020 2.05868 2.06431 1.86585 2.08809 2.32924 1.86914 2.27409 2.13996 1.86933 2.19991 2.21395 2.04052 2.12488 2.11778 1.90545 2.13396 2.24377 2.05115 2.12638 2.10565 2.06862 2.05723 2.15733 2.08931 2.12252 2.07135 2.14530 1.95017 2.18772 1.86365 1.88883 1.88882 1.96639 1.96639 1.88691 1.91458 1.93801 1.93801 1.88936 1.88936 1.89317 0.00031 3.14126 -3.14159 -1.02042 1.02044 -0.00001 3.14158 3.14159 0.00000 0.00003 3.14159 -3.14157 -0.00001 3.14092 -0.00071 0.00076 -3.14087 -0.00001 3.14158 -3.14159 0.00000 0.00003 -3.14157 -3.14158 0.00001 -0.00003 3.14159 3.14159 0.00002 -3.14159 0.00000 0.00001 3.14159 -0.00004 3.14159 3.14156 0.00000 -3.14126 -0.00033 0.00033 3.14125 -3.14158 0.00005 -0.00002 -3.14157 0.00001 3.14158 -3.14157 -0.00001 3.14159 0.00002 -0.00004 3.14158 -3.14159 -1.05395 1.05396 1.07031 -3.12524 -1.01732 -1.07031 1.01733 3.12524 0.00025 0.00072 0.00093 0.00064 0.00063 -0.00024 -0.00005 0.00054 0.00069 0.00000 0.00034 0.00032 0.00041 0.00000 0.00084 0.00057 -0.00020 0.00015 0.00035 0.00028 0.00037 0.00000 -0.00022 -0.00003 -0.00003 0.00010 0.00034 0.00034 -0.00013 0.00013 -0.00007 -0.00006 -0.00018 0.00001 0.00017 0.00003 -0.00004 0.00001 -0.00003 0.00004 -0.00001 -0.00018 0.00011 0.00007 0.00029 -0.00017 -0.00011 0.00006 -0.00005 -0.00001 0.00003 0.00000 -0.00003 0.00028 0.00014 -0.00042 0.00016 -0.00006 -0.00010 0.00058 -0.00024 -0.00034 -0.00004 0.00023 0.00023 -0.00019 -0.00019 -0.00001 0.00006 -0.00016 -0.00016 0.00006 0.00006 0.00016 -0.00002 0.00002 0.00000 -0.00012 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 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 0.00001 -0.00001 -0.00015 -0.00014 -0.00016 0.00015 0.00016 0.00014 0.00116 0.00035 0.00060 0.00023 0.00035 -0.00041 -0.00033 0.00066 0.00367 0.00007 0.00054 0.00055 0.00040 0.00021 0.00111 -0.00005 -0.00026 0.00022 0.00061 0.00043 -0.00019 -0.00002 0.00018 0.00010 0.00010 0.00013 0.00051 0.00051 -0.00164 0.00030 0.00009 -0.00039 0.00035 -0.00030 -0.00007 0.00004 -0.00008 0.00004 -0.00008 -0.00007 0.00014 -0.00034 0.00014 0.00020 -0.00035 -0.00003 0.00038 0.00008 -0.00041 0.00033 0.00000 0.00023 -0.00023 -0.00031 -0.00045 0.00077 -0.00048 0.00013 0.00036 0.00108 -0.00041 -0.00066 0.00069 0.00150 0.00150 -0.00095 -0.00095 -0.00155 -0.00077 -0.00030 -0.00030 0.00030 0.00030 0.00080 -0.00009 0.00010 0.00000 0.00011 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00138 -0.00135 0.00133 0.00136 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00010 -0.00009 0.00010 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00031 0.00030 -0.00174 -0.00205 -0.00144 0.00173 0.00143 0.00204 -0.00052 0.00115 0.00047 0.00072 0.00062 -0.00015 0.00005 0.00037 -0.00159 -0.00004 0.00027 0.00007 0.00032 -0.00006 0.00066 0.00095 -0.00024 0.00014 0.00012 0.00026 0.00074 -0.00001 -0.00063 -0.00011 -0.00011 0.00012 0.00034 0.00034 0.00046 0.00006 -0.00021 0.00015 -0.00101 0.00035 0.00066 0.00013 -0.00013 0.00001 -0.00007 0.00020 -0.00013 -0.00022 0.00028 -0.00007 0.00101 -0.00043 -0.00059 0.00010 0.00012 -0.00022 0.00006 -0.00007 0.00002 0.00091 0.00066 -0.00157 0.00077 -0.00021 -0.00055 0.00076 -0.00021 -0.00055 -0.00025 0.00077 0.00079 -0.00066 -0.00066 0.00013 0.00063 -0.00047 -0.00047 0.00012 0.00012 0.00010 -0.00084 0.00089 0.00001 -0.00049 0.00051 0.00003 0.00003 0.00001 0.00001 -0.00009 0.00000 -0.00007 0.00001 0.00199 0.00202 -0.00203 -0.00200 0.00003 0.00003 0.00000 0.00000 -0.00008 -0.00005 -0.00004 -0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00010 0.00002 0.00007 -0.00001 -0.00091 0.00088 -0.00088 0.00091 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00025 -0.00026 -0.00041 -0.00016 -0.00067 0.00042 0.00068 0.00017 0.00064 0.00150 0.00108 0.00095 0.00097 -0.00056 -0.00027 0.00103 0.00208 0.00003 0.00081 0.00062 0.00071 0.00015 0.00177 0.00090 -0.00050 0.00036 0.00073 0.00069 0.00055 -0.00003 -0.00044 -0.00002 -0.00002 0.00026 0.00085 0.00085 -0.00118 0.00036 -0.00012 -0.00024 -0.00066 0.00006 0.00060 0.00016 -0.00021 0.00005 -0.00015 0.00014 0.00001 -0.00056 0.00042 0.00014 0.00067 -0.00046 -0.00021 0.00018 -0.00029 0.00011 0.00005 0.00016 -0.00021 0.00060 0.00020 -0.00080 0.00028 -0.00009 -0.00019 0.00184 -0.00063 -0.00121 0.00044 0.00227 0.00229 -0.00160 -0.00161 -0.00142 -0.00013 -0.00077 -0.00077 0.00042 0.00042 0.00090 -0.00093 0.00099 0.00002 -0.00038 0.00040 0.00003 0.00003 0.00001 0.00001 -0.00009 0.00000 -0.00007 0.00002 0.00061 0.00067 -0.00070 -0.00065 0.00004 0.00004 -0.00001 0.00000 -0.00009 -0.00006 -0.00004 -0.00001 0.00004 0.00002 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00011 0.00002 0.00008 -0.00001 -0.00100 0.00097 -0.00097 0.00101 -0.00001 -0.00006 0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00005 0.00002 -0.00001 -0.00006 0.00004 -0.00216 -0.00221 -0.00211 0.00216 0.00211 0.00221 2.65169 2.82372 2.37814 2.44542 2.43933 2.64793 2.63221 1.92493 2.80233 2.72061 2.75014 2.66952 2.66967 2.64338 2.76983 2.66160 2.06411 2.05452 2.65184 2.06833 2.69263 2.06438 2.88198 2.08831 2.08831 2.08859 2.08524 2.08524 2.01648 1.91537 2.18491 2.18291 2.15954 2.05873 2.06491 1.86601 2.08788 2.32929 1.86899 2.27422 2.13997 1.86877 2.20032 2.21409 2.04119 2.12442 2.11758 1.90563 2.13367 2.24389 2.05121 2.12654 2.10544 2.06922 2.05744 2.15653 2.08959 2.12243 2.07116 2.14713 1.94954 2.18651 1.86410 1.89110 1.89111 1.96478 1.96478 1.88549 1.91445 1.93724 1.93724 1.88977 1.88977 1.89407 -0.00062 -3.14094 -3.14157 -1.02080 1.02084 0.00002 -3.14157 -3.14158 0.00001 -0.00006 3.14159 3.14155 0.00001 3.14153 -0.00005 0.00006 -3.14152 0.00002 -3.14157 3.14159 0.00000 -0.00006 3.14155 3.14157 -0.00001 0.00001 -3.14158 3.14157 -0.00002 3.14159 0.00000 -0.00001 -3.14159 0.00007 -3.14158 -3.14154 -0.00001 3.14093 0.00064 -0.00064 -3.14092 -3.14159 -0.00002 0.00000 3.14158 0.00000 -3.14159 3.14159 0.00000 3.14158 -0.00001 0.00001 -3.14159 3.14159 -1.05401 1.05400 1.06815 -3.12744 -1.01943 -1.06815 1.01944 3.12745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000934 0.000223 0.007495 0.001577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.751288e-06 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 R28 1 1 2 3 4 5 5 5 6 7 7 7 8 9 9 10 10 11 12 12 13 14 16 16 16 17 17 17 15 16 15 6 6 8 11 18 13 8 9 10 12 11 15 13 19 20 14 21 14 22 17 23 24 25 26 27 1.4029 1.4935 1.2579 1.2936 1.2903 1.4015 1.393 1.0181 1.4818 1.4397 1.4549 1.4123 1.4124 1.3987 1.4648 1.408 1.0925 1.087 1.4029 1.0941 1.4246 1.0924 1.5253 1.1051 1.1051 1.1051 1.103 1.103 -DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0009|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 15 8 8 11 3 3 4 8 8 9 5 5 7 7 7 11 7 7 13 5 5 9 8 8 14 6 6 10 12 12 13 1 1 2 1 1 1 17 17 23 16 16 16 25 25 26 1 5 5 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 16 16 16 17 17 17 17 17 17 16 11 18 18 4 13 13 9 10 10 7 12 12 11 15 15 13 19 19 9 20 20 14 21 21 10 14 14 13 22 22 2 9 9 17 23 24 23 24 24 25 26 27 26 27 27 115.6034 109.7218 125.193 125.0852 123.7702 117.9534 118.2763 106.9055 119.6388 133.4556 107.0938 130.2956 122.6106 107.1047 126.0453 126.85 116.9134 121.7467 121.34 109.1741 122.2671 128.5588 117.5224 121.8326 120.645 118.5232 117.8707 123.6061 119.7087 121.6115 118.6798 122.9165 111.7364 125.3471 106.7795 108.2219 108.2214 112.6656 112.6657 108.1119 109.6974 111.0397 111.0398 108.2521 108.2521 108.4708 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 16 16 15 15 15 11 11 18 18 8 8 18 18 3 3 4 4 9 9 10 10 8 8 10 10 8 8 9 9 5 5 7 7 7 7 15 15 7 7 11 11 7 7 19 19 8 8 21 21 6 6 10 10 1 1 1 23 23 23 24 24 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 15 15 16 16 16 8 8 8 8 11 11 11 11 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 2 9 17 23 24 7 12 7 12 9 20 9 20 10 14 10 14 5 12 5 12 11 15 11 15 13 19 13 19 14 21 14 21 5 20 5 20 1 2 1 2 6 14 6 14 13 22 13 22 12 22 12 22 25 26 27 25 26 27 25 26 0.0178 -180.0191 -179.9996 -58.4657 58.4666 -0.0006 -180.0005 -180.0003 -0.0002 0.0018 180.0 180.0015 -0.0003 179.9612 -0.0409 0.0434 -179.9587 -0.0008 -180.0009 180.0001 0.0 0.0018 180.0014 180.0008 0.0003 -0.0015 -180.0001 179.9996 0.001 180.0003 -0.0001 0.0003 -180.0001 -0.0022 -180.0003 -180.0017 0.0002 180.0192 -0.0188 0.0186 -180.0194 -179.9995 0.0028 -0.0009 180.0014 0.0008 -180.0009 180.0012 -0.0005 179.9997 0.0014 -0.0025 -180.0008 180.0004 -60.3869 60.3877 61.3243 -179.063 -58.2883 -61.3241 58.2886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:17,16,14,12,10,11,13,7,9,8,15,5,6,2,3,4,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s7;s5s9;s8;s6s10;s12s13;s1s2s9;s1;s16;s5;s10;s11;s12;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260316 0.000000 8.132431 6.518070 0.000000 6.895325 4.938396 2.162013 0.000000 4.163246 4.678068 6.303905 6.256705 0.000000 7.004615 5.312314 1.222086 1.219328 5.619678 0.000000 3.706597 3.040689 4.698209 4.130861 2.294777 3.746191 0.000000 4.599586 4.403864 4.895936 4.945559 1.408199 4.233770 1.436726 0.000000 2.325249 2.408996 6.100908 5.275762 2.276734 5.081279 1.445633 2.312544 0.000000 4.570592 3.175684 3.563752 2.732467 3.618545 2.477323 1.401699 2.456769 2.615321 0.000000 2.790302 3.686417 6.902982 6.407679 1.402970 6.021082 2.291620 2.284639 1.389778 3.676355 0.000000 5.978269 5.522382 4.097558 4.748379 2.558602 3.766601 2.490199 1.409935 3.662809 2.883058 3.668578 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13234 0.85932 0.94653 0.89212 1.00303 1.17215 1.26494 0.15908 0.37680 0.47347 1.13243 0.85923 0.97046 0.84574 1.29787 1.08954 1.02762 0.42846 0.20168 0.37424 1.13259 0.85895 0.98086 0.90528 0.95726 1.34598 1.04930 0.18850 0.41682 0.35900 1.13259 0.85893 0.98218 0.90485 1.33103 0.97398 1.04609 0.40299 0.19471 0.35337 1.15914 0.83114 0.82859 0.72659 0.97343 1.00573 1.14002 0.11990 0.15934 0.45736 1.15949 0.83051 0.90035 0.56361 0.99853 1.00334 0.98252 0.11518 0.12185 0.29452 1.17427 0.81377 0.75007 0.46178 0.91716 0.91220 0.80926 -0.09959 -0.15680 0.22673 1.17435 0.81391 0.76227 0.32097 0.89213 0.87647 0.81896 -0.08399 -0.00772 0.20270 1.17420 0.81387 0.74469 0.43653 0.90301 0.90196 0.85791 -0.11216 -0.08759 0.24762 1.17433 0.81392 0.74968 0.61450 0.91528 0.97928 0.73675 0.15429 0.20793 0.19360 1.17439 0.81405 0.75838 0.53921 0.89521 0.89447 0.79043 0.12813 0.10609 0.21738 1.17429 0.81413 0.74643 0.52901 0.90676 0.95161 0.79390 -0.00507 0.14874 0.24742 1.17434 0.81392 0.76385 0.36780 0.87773 0.85578 0.85855 -0.15797 -0.16195 0.23811 1.17435 0.81406 0.75249 0.56268 0.96767 0.90158 0.75735 0.14576 0.06903 0.22172 1.17448 0.81377 0.80086 0.18711 0.83452 0.91399 0.75843 0.07345 0.10032 0.15922 1.17442 0.81421 0.75223 0.59193 0.79093 0.81574 0.97973 0.02494 0.07388 0.20414 1.17420 0.81434 0.72715 0.67451 0.88229 0.91366 0.93629 0.13985 0.19711 0.22573 0.49685 0.18610 0.49763 0.17370 0.51048 0.19783 0.51669 0.23830 0.50554 0.21136 0.51364 0.25758 0.51364 0.25758 0.51080 0.27392 0.51092 0.25965 0.51091 0.25965 -5.3790 -7.3908 -0.0009 9.1410 -100.4268 -88.3801 -98.2165 -12.0212 -0.0033 0.0000 -4.7523 7.2944 -2.5420 -12.0212 -0.0033 0.0000 -136.2583 -98.7467 -0.0113 -14.7706 -31.9825 -0.0146 11.1387 9.3327 -0.0146 -0.0116 -5340.5637 -1186.1982 -109.4206 -284.0743 -0.1511 -4.4105 -0.0558 -0.0583 -0.0677 -1109.6428 -883.1795 -254.3970 -0.0421 -0.0354 23.8313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:17,16,14,12,10,11,13,7,9,8,15,5,6,2,3,4,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s7;s5s9;s8;s6s10;s12s13;s1s2s9;s1;s16;s5;s10;s11;s12;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338421 0.000000 8.294907 6.611648 0.000000 6.989750 4.944198 2.278994 0.000000 4.194588 4.686597 6.366450 6.300881 0.000000 7.095356 5.332410 1.293557 1.290323 5.621821 0.000000 3.770376 3.052304 4.783701 4.177631 2.285403 3.761600 0.000000 4.655537 4.420405 4.965305 5.002199 1.401520 4.243088 1.439667 0.000000 2.373960 2.420703 6.197095 5.319698 2.275301 5.106124 1.454881 2.325400 0.000000 4.651322 3.187417 3.644662 2.767252 3.618432 2.484109 1.412324 2.465428 2.633978 0.000000 2.829159 3.713685 6.985529 6.457100 1.393050 6.038758 2.295694 2.285285 1.398738 3.692125 0.000000 6.041294 5.545444 4.159478 4.824191 2.553298 3.782012 2.501799 1.412352 3.681037 2.899506 3.669003 0.000000 6.001038 4.584557 2.380366 2.381659 4.141173 1.481827 2.403594 2.761601 3.827241 1.407984 4.623893 2.445103 0.000000 6.605824 5.600177 2.756619 3.653995 3.762148 2.489766 2.836678 2.407089 4.258358 2.496436 4.644231 1.402908 1.424585 0.000000 1.402874 1.257885 6.924004 5.589144 3.697090 5.707679 2.601974 3.747739 1.464790 3.292035 2.561165 5.043554 4.671583 5.408883 0.000000 1.493458 2.747251 9.266706 7.690296 5.684724 8.010563 5.040871 6.068508 3.747283 5.687023 4.322615 7.425061 7.086959 7.859432 2.451377 0.000000 2.423273 4.239451 10.643852 9.164726 6.371158 9.411526 6.193641 7.021481 4.786595 7.017607 4.979764 8.423893 8.392586 9.028938 3.725597 1.525312 0.000000 4.960987 5.673480 6.987230 7.156396 1.018084 6.373143 3.269651 2.155331 3.253126 4.548501 2.146503 2.912032 4.897579 4.270370 4.631283 6.451685 6.972834 0.000000 4.542136 2.624399 3.993217 2.451096 4.478990 2.709052 2.193645 3.469787 2.990537 1.092543 4.269889 3.991825 2.185460 3.483736 3.140039 5.327627 6.765452 5.458542 0.000000 2.693092 4.222125 8.072487 7.489810 2.176930 7.115840 3.360218 3.315897 2.243551 4.736386 1.087016 4.656318 5.709131 5.704874 2.972268 4.111644 4.438920 2.560006 5.225786 0.000000 6.816896 6.549004 4.815717 5.791182 2.899208 4.663164 3.498057 2.195911 4.517942 3.993653 4.214627 1.094147 3.443472 2.174886 5.942462 8.251965 9.138834 2.870395 5.085957 5.075625 0.000000 7.697587 6.624704 2.385010 3.948380 4.708895 2.664870 3.927686 3.416447 5.350442 3.461833 5.688129 2.183625 2.171779 1.092441 6.489629 8.940989 10.120801 5.084643 4.353206 6.732145 2.533248 0.000000 2.117501 2.682957 9.179209 7.494819 6.091025 7.910784 5.218267 6.338758 4.055011 5.701641 4.785442 7.642874 7.095579 7.962859 2.700471 1.105094 2.201572 6.904611 5.230452 4.692107 8.517806 9.023408 0.000000 2.117495 2.683184 9.179845 7.495438 6.091296 7.911236 5.218598 6.339109 4.055208 5.702017 4.785617 7.643283 7.096015 7.963304 2.700471 1.105094 2.201573 6.904873 5.230792 4.692169 8.518216 9.023881 1.789348 0.000000 3.395047 4.876300 11.430525 9.814454 7.450725 10.171902 7.134188 8.043531 5.767226 7.847295 6.057742 9.435134 9.243730 9.968366 4.584176 2.164279 1.105100 8.072178 7.481519 5.543150 10.185207 11.056292 2.550189 2.550188 0.000000 2.680229 4.667129 10.857946 9.491170 6.255377 9.656408 6.311737 7.014184 4.889714 7.233358 4.898364 8.416092 8.570580 9.109389 4.008794 2.179736 1.103011 6.773675 7.076078 4.251028 9.065138 10.196470 3.115797 2.550535 1.789250 0.000000 2.680235 4.666999 10.857409 9.490682 6.255116 9.656039 6.311466 7.013869 4.889553 7.233063 4.898196 8.415723 8.570220 9.109002 4.008796 2.179736 1.103011 6.773412 7.075827 4.250964 9.064755 10.196053 2.550533 3.115798 1.789251 1.790022 0.000000 0.9366666 0.2358269 0.1888489 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6525 LenP2D= 21694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.91D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -834.066942975737 -834.067470076820 -0.000527101084 -831.747681394320 2.319788682501 -834.212270203629 -2.464588809309 -834.316715755875 -0.104445552246 -834.248146657507 0.068569098368 -834.444576974409 -0.196430316902 -834.469151995123 -0.024575020714 -834.471465044479 -0.002313049357 -834.471936793525 -0.000471749046 -834.471947925366 -0.000011131842 -834.471950412303 -0.000002486936 -834.471904764878 0.000045647424 -834.471902846955 0.000001917923 -834.471905285867 -0.000002438912 -834.471905347356 -0.000000061488 -834.471905360936 -0.000000013580 -834.471905369609 -0.000000008673 -834.471905370834 -0.000000001225 -834.471905371057 -0.000000000223 -834.471905371092 -0.000000000035 -834.471905371098 -0.000000000005 -834.471905371 22 8.316688603772e+02 -4.230699211590e+03 1.424786081358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11624433e+00 -2.90777667e+00 -3.41126301e-04 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.009889666 -0.016519251 -0.000013392 0.028214640 0.065854603 -0.000009012 0.092483444 -0.027303175 -0.000001990 -0.033875684 0.091244382 0.000002283 -0.000849921 0.022991134 0.000001510 -0.047499963 -0.051874103 0.000012650 -0.002526066 -0.011715296 -0.000002398 -0.004233910 -0.004143378 -0.000001041 0.007068647 0.005879570 -0.000012360 -0.006558775 0.015775189 -0.000000190 0.004679452 -0.008062687 -0.000001448 -0.013565916 -0.010272368 0.000000341 -0.001499530 -0.013842876 -0.000011651 0.019492619 0.011310147 0.000000328 -0.016770105 -0.054876606 0.000034261 0.000562587 -0.001933748 -0.000001504 -0.008895381 0.000100508 0.000002147 -0.000341941 -0.012295715 -0.000000115 0.003178586 -0.004332164 0.000000473 -0.002859199 -0.002192477 -0.000000180 0.002800023 -0.004737967 -0.000000271 -0.002347928 0.001229206 0.000000148 -0.002588928 0.003434264 -0.001063552 -0.002590184 0.003435400 0.001065274 -0.003761644 0.003948922 0.000000866 0.001086174 -0.000551013 -0.004110015 0.001088570 -0.000550502 0.004108841 0.092483444 0.020815851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -834.490919594798 -834.490991154296 -0.000071559498 -834.490975558343 0.000015595953 -834.491011054842 -0.000035496498 -834.491012321374 -0.000001266533 -834.490979005527 0.000033315847 -834.490972853629 0.000006151898 -834.490979062748 -0.000006209119 -834.490979290643 -0.000000227895 -834.490979374189 -0.000000083546 -834.490979377435 -0.000000003246 -834.490979377559 -0.000000000124 -834.490979377584 -0.000000000025 -834.490979377609 -0.000000000025 -834.490979378 14 8.307573600965e+02 -4.201509569657e+03 1.410842728052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 V V -18.805953 -18.790239 -18.790084 -18.760493 -14.201693 -14.086497 -10.034344 -9.977566 -9.974819 -9.969949 -9.959692 -9.942087 -9.941308 -9.937554 -9.935965 -9.934939 -9.900753 -1.099869 -1.006366 -0.943960 -0.939700 -0.929574 -0.811446 -0.759228 -0.736397 -0.710847 -0.688667 -0.650158 -0.623163 -0.586273 -0.572372 -0.543964 -0.524712 -0.503444 -0.478810 -0.468992 -0.461637 -0.459428 -0.439447 -0.439300 -0.419063 -0.414769 -0.412665 -0.402144 -0.387233 -0.379769 -0.376437 -0.359986 -0.354945 -0.332913 -0.330999 -0.325432 -0.306307 -0.279747 -0.258670 -0.257794 -0.247897 -0.241626 -0.231859 -0.228213 -0.220736 -0.128462 -0.086655 -0.060797 -0.030274 0.020681 0.038965 0.049774 0.063921 0.083667 0.091918 0.099999 0.101253 0.103782 0.131438 0.133671 0.143450 0.150787 0.157354 0.158438 0.164915 0.169287 0.183488 0.185733 0.188321 0.194063 0.212514 0.218562 0.230543 0.242274 0.251410 0.257286 0.265564 0.269974 0.279569 0.284250 0.284931 0.296365 0.303403 0.311808 0.313736 0.332157 0.332804 0.336885 0.346149 0.353992 0.355595 0.363207 0.376577 0.387356 0.391995 0.398252 0.425713 0.427454 0.449798 0.452113 0.467147 0.471571 0.480139 0.485625 0.498884 0.514086 0.526070 0.538929 0.565761 0.571319 0.577461 0.594044 0.623601 0.637688 0.648156 0.673198 0.685231 0.714596 0.720732 0.741390 0.746110 0.755616 0.783404 0.791316 0.814900 0.833913 0.837960 0.861230 0.863775 0.889664 0.901639 0.932077 0.946430 0.955287 0.969484 0.996345 1.019992 1.024363 1.059511 1.076265 1.076878 1.078046 1.104006 1.140808 1.178717 1.198350 1.234191 1.257617 1.272955 1.335557 1.355184 1.412599 1.461326 1.557398 1.678385 1.745309 1.768886 22.239872 22.464224 22.487633 22.541351 22.562911 22.566163 22.610501 22.630872 22.681641 22.727427 22.777561 31.352732 31.459721 41.458522 41.513365 41.553577 41.569459 29.115830 29.116708 29.116913 29.117090 22.046814 22.044969 15.955831 15.953826 15.955060 15.954503 15.959771 15.952206 15.954922 15.952060 15.954758 15.953316 15.956570 2.495075 2.475101 2.818416 1.838184 2.802978 1.623785 1.691932 1.856237 1.561766 1.679522 1.918997 1.603726 1.669988 1.598841 1.905465 1.323208 1.861058 2.256999 1.502512 1.689129 1.695283 2.040216 1.128158 1.330969 1.115611 1.938280 2.100231 1.530044 1.654346 1.394803 1.588706 1.254732 1.520659 1.214488 1.208997 2.096479 1.294789 2.415903 2.259109 2.385165 1.448854 2.474251 2.586625 1.467915 2.451011 1.841222 1.743011 1.909168 1.280655 2.000856 2.215086 2.542458 1.172489 1.371749 1.934298 1.856331 1.267689 1.654366 1.412592 1.840914 1.521866 1.593114 1.099826 1.836420 1.961371 1.804756 1.208733 1.509953 1.741496 2.480290 1.820693 1.151970 1.554805 1.813440 1.173234 1.445358 1.637437 1.877653 1.426853 1.251450 2.209664 1.331084 2.107780 1.970442 1.472624 1.589733 2.496383 2.005417 1.357645 1.648305 2.141507 2.198851 2.285734 1.515784 2.831141 2.368890 1.479249 1.806273 2.285607 1.917118 1.647406 1.655802 2.546656 2.301638 2.778295 1.857841 2.556175 2.034619 2.374557 2.665399 2.858668 2.801216 2.213170 2.882433 2.384744 2.650349 2.561505 2.634365 2.407624 2.335901 2.584274 2.737235 2.275179 2.727823 2.731156 2.381265 2.972788 2.801896 2.406558 2.847104 2.874949 2.906970 3.041473 2.851192 2.811967 2.727282 2.744213 2.472506 2.636730 2.770021 2.716420 2.913232 2.933696 2.713559 2.731765 3.083095 2.995384 2.698441 2.940343 3.866578 2.969467 3.919508 4.852499 5.069223 5.381458 5.372849 57.410771 57.405902 57.407060 57.410554 57.402298 57.403085 57.385954 57.397477 57.398757 57.392454 57.384876 80.067186 80.071802 105.851834 105.848969 105.840500 105.838112 8.307573600965D+02 PT1317.100S 2018-02-21T07:28:01.000+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 25 26 27 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.279792 -0.227276 -0.194538 -0.180740 -0.401246 0.030085 0.191144 0.229966 0.119952 -0.539565 -0.317736 -0.307205 0.369837 -0.366699 0.183849 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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|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|V|V -18.80595 -18.79024 -18.79008 -18.76049 -14.20169 -14.08650 -10.03434 -9.97757 -9.97482 -9.96995 -9.95969 -9.94209 -9.94131 -9.93755 -9.93597 -9.93494 -9.90075 -1.09987 -1.00637 -0.94396 -0.93970 -0.92957 -0.81145 -0.75923 -0.73640 -0.71085 -0.68867 -0.65016 -0.62316 -0.58627 -0.57237 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13240 0.85928 0.94916 0.90380 0.98894 1.16068 1.26465 0.17466 0.38135 0.47445 1.13253 0.85916 0.97417 0.86599 1.28497 1.06726 1.02309 0.43861 0.22340 0.38721 1.13276 0.85884 0.99017 0.92906 0.90575 1.33865 1.04361 0.20477 0.43777 0.37629 1.13276 0.85882 0.99154 0.92879 1.31668 0.92986 1.04014 0.42011 0.21423 0.37057 1.15914 0.83113 0.82903 0.72677 0.97761 1.00426 1.13780 0.11022 0.16839 0.45272 1.15967 0.83046 0.89416 0.65156 0.97087 0.97694 0.95962 0.10815 0.11728 0.31374 1.17429 0.81379 0.74929 0.47775 0.91034 0.90922 0.80746 -0.10728 -0.15642 0.22652 1.17434 0.81392 0.76257 0.31962 0.89287 0.87641 0.81993 -0.08763 -0.01596 0.20310 1.17422 0.81389 0.74382 0.45047 0.89742 0.89666 0.85640 -0.11955 -0.09541 0.24891 1.17435 0.81392 0.75176 0.61848 0.90567 0.98135 0.73111 0.14926 0.20664 0.19328 1.17439 0.81405 0.75906 0.53923 0.89254 0.89851 0.78716 0.12464 0.10858 0.21698 1.17431 0.81415 0.74551 0.54349 0.90134 0.94480 0.79049 -0.00503 0.15105 0.24991 1.17438 0.81396 0.76447 0.37426 0.87184 0.84953 0.85470 -0.16817 -0.17463 0.23700 1.17437 0.81408 0.75332 0.57164 0.96700 0.89481 0.75346 0.14361 0.07357 0.22285 1.17457 0.81379 0.79841 0.24541 0.81897 0.89691 0.74519 0.06749 0.08890 0.17053 1.17444 0.81422 0.75067 0.59790 0.79028 0.80411 0.97962 0.02526 0.08170 0.19982 1.17422 0.81436 0.72607 0.68203 0.87082 0.91522 0.93463 0.13276 0.19727 0.22817 0.49064 0.18689 0.49985 0.16650 0.50830 0.20207 0.51309 0.24435 0.50617 0.20625 0.51285 0.25668 0.51285 0.25669 0.50722 0.27765 0.50914 0.26276 0.50914 0.26276 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.289372 -0.256366 -0.217657 -0.203498 -0.397077 0.017557 0.195036 0.240826 0.133164 -0.525826 -0.315131 -0.310017 0.402650 -0.368711 0.179840 -0.218029 -0.675546 0.322472 0.333655 0.289629 0.242564 0.287583 0.230471 0.230462 0.215123 0.228099 0.228099 0.00000 -2.27241197e+00 -3.08007226e+00 -7.11704569e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7759 -7.8288 -0.0018 9.7288 -100.7534 -88.2942 -98.7332 -13.7367 -0.0095 -0.0036 -4.8265 7.6328 -2.8063 -13.7367 -0.0095 -0.0036 -158.1317 -101.0154 -0.0071 -18.3621 -33.0978 -0.0360 9.0501 9.1765 -0.0132 -0.0211 -5481.3320 -1199.6582 -110.2935 -335.6190 -0.3130 -11.6435 -0.0858 -0.0960 -0.0729 -1142.0975 -911.9018 -259.3370 -0.0877 -0.0672 24.3048 0 -834.4909794 4.109E-9 2.991E-4 -3.5883661,5.6747674,-2.0864013,-10.2128986,-0.0070451,-0.0026434 C01 [X(C11H10N2O4)] -2.272412 -3.0800723 -0.0007117 @ 0.000227416 -0.001060237 -0.000021959 0.000631379 0.000790118 -0.000030209 0.000636533 -0.000082606 -0.000064711 -0.000075596 0.000645255 -0.000065150 0.000090498 0.000815886 0.000002750 -0.000102160 -0.000049410 0.000185450 -0.000035380 -0.000235513 -0.000002462 -0.000510547 -0.000144009 -0.000000005 0.000097885 -0.000489410 -0.000017610 -0.000329593 0.000052170 -0.000004849 0.000267237 -0.000002867 -0.000007277 0.000123790 -0.000104008 0.000002725 0.000357101 0.000210184 -0.000049911 0.000022329 -0.000169868 -0.000005398 -0.001063766 0.000245218 0.000078999 0.000135573 -0.000055148 -0.000002171 0.000033641 0.000529496 -0.000000492 0.000018850 -0.000542399 0.000001223 0.000030261 -0.000195557 0.000000005 -0.000126183 -0.000079137 -0.000000115 0.000101641 -0.000261499 0.000000303 -0.000000768 0.000023812 0.000000015 -0.000294032 0.000187549 -0.000107103 -0.000296288 0.000188613 0.000107782 -0.000075497 0.000070923 0.000000145 0.000067682 -0.000143801 -0.000330510 0.000067995 -0.000143755 0.000330533 224.12869999999987 AuxInfo=1/0/N:17,16,14,12,10,11,13,7,9,8,15,5,6,2,3,4,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s7;s5s9;s8;s6s10;s12s13;s1s2s9;s1;s16;s5;s10;s11;s12;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000259230 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:17,16,14,12,10,11,13,7,9,8,15,5,6,2,3,4,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s7;s5s9;s8;s6s10;s12s13;s1s2s9;s1;s16;s5;s10;s11;s12;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19068.inp" -scrdir="/scratch/" chk=000259230-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 000259230 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001061 0.000298 0.007629 0.002043 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.932619e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.4185208375 190 448 190 61 61 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:17,16,14,12,10,11,13,7,9,8,15,5,6,2,3,4,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s7;s5s9;s8;s6s10;s12s13;s1s2s9;s1;s16;s5;s10;s11;s12;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338421 0.000000 8.294908 6.611648 0.000000 6.989750 4.944198 2.278994 0.000000 4.194588 4.686597 6.366451 6.300881 0.000000 7.095356 5.332409 1.293558 1.290322 5.621820 0.000000 3.770377 3.052304 4.783701 4.177630 2.285403 3.761599 0.000000 4.655536 4.420404 4.965305 5.002199 1.401520 4.243088 1.439666 0.000000 2.373960 2.420704 6.197095 5.319698 2.275300 5.106124 1.454882 2.325399 0.000000 4.651322 3.187417 3.644663 2.767252 3.618432 2.484109 1.412323 2.465428 2.633978 0.000000 2.829159 3.713684 6.985529 6.457100 1.393049 6.038757 2.295694 2.285284 1.398737 3.692124 0.000000 6.041293 5.545443 4.159478 4.824190 2.553298 3.782012 2.501798 1.412353 3.681036 2.899506 3.669003 0.000000 6.001039 4.584557 2.380366 2.381659 4.141173 1.481827 2.403594 2.761601 3.827241 1.407984 4.623893 2.445103 0.000000 6.605824 5.600177 2.756620 3.653994 3.762148 2.489766 2.836678 2.407090 4.258357 2.496436 4.644230 1.402908 1.424585 0.000000 1.402874 1.257885 6.924004 5.589143 3.697090 5.707678 2.601974 3.747738 1.464790 3.292034 2.561165 5.043554 4.671582 5.408883 0.000000 1.493459 2.747251 9.266706 7.690296 5.684724 8.010563 5.040871 6.068507 3.747283 5.687022 4.322615 7.425060 7.086958 7.859432 2.451377 0.000000 2.423273 4.239451 10.643852 9.164727 6.371157 9.411525 6.193641 7.021481 4.786595 7.017607 4.979764 8.423892 8.392586 9.028938 3.725597 1.525312 0.000000 4.960987 5.673480 6.987230 7.156395 1.018084 6.373143 3.269651 2.155331 3.253126 4.548501 2.146503 2.912031 4.897579 4.270370 4.631283 6.451685 6.972834 0.000000 4.542136 2.624398 3.993218 2.451097 4.478989 2.709052 2.193644 3.469786 2.990537 1.092542 4.269888 3.991825 2.185460 3.483736 3.140038 5.327626 6.765451 5.458541 0.000000 2.693092 4.222126 8.072488 7.489810 2.176931 7.115840 3.360219 3.315897 2.243551 4.736386 1.087017 4.656318 5.709132 5.704875 2.972269 4.111644 4.438920 2.560006 5.225786 0.000000 6.816896 6.549004 4.815718 5.791182 2.899208 4.663165 3.498058 2.195911 4.517942 3.993654 4.214627 1.094148 3.443472 2.174886 5.942462 8.251965 9.138834 2.870395 5.085957 5.075626 0.000000 7.697587 6.624704 2.385011 3.948380 4.708894 2.664871 3.927685 3.416448 5.350441 3.461834 5.688128 2.183624 2.171779 1.092441 6.489629 8.940988 10.120801 5.084643 4.353206 6.732146 2.533248 0.000000 2.117501 2.682958 9.179210 7.494820 6.091025 7.910784 5.218268 6.338758 4.055012 5.701641 4.785442 7.642875 7.095579 7.962859 2.700472 1.105094 2.201572 6.904612 5.230452 4.692108 8.517806 9.023408 0.000000 2.117496 2.683183 9.179845 7.495438 6.091295 7.911235 5.218598 6.339109 4.055208 5.702016 4.785617 7.643283 7.096015 7.963304 2.700471 1.105094 2.201574 6.904873 5.230792 4.692170 8.518216 9.023880 1.789348 0.000000 3.395047 4.876300 11.430525 9.814454 7.450725 10.171902 7.134188 8.043531 5.767227 7.847295 6.057742 9.435134 9.243730 9.968366 4.584176 2.164280 1.105100 8.072178 7.481519 5.543150 10.185207 11.056292 2.550189 2.550189 0.000000 2.680228 4.667129 10.857946 9.491170 6.255376 9.656407 6.311737 7.014183 4.889714 7.233357 4.898363 8.416092 8.570580 9.109389 4.008794 2.179736 1.103011 6.773675 7.076077 4.251027 9.065138 10.196469 3.115797 2.550536 1.789251 0.000000 2.680236 4.667000 10.857410 9.490683 6.255117 9.656039 6.311466 7.013869 4.889554 7.233063 4.898196 8.415724 8.570221 9.109003 4.008797 2.179737 1.103011 6.773413 7.075827 4.250964 9.064756 10.196053 2.550533 3.115799 1.789250 1.790022 0.000000 C11H10N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:17,16,14,12,10,11,13,7,9,8,15,5,6,2,3,4,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s7;s5s9;s8;s6s10;s12s13;s1s2s9;s1;s16;s5;s10;s11;s12;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9366667 0.2358269 0.1888489 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= 7503 NPrTT= 39168 LenC2= 6525 LenP2D= 21694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.91D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -834.065836982879 -834.073512189922 -0.007675207043 -831.749267691036 2.324244498886 -834.175849023528 -2.426581332492 -834.113072823546 0.062776199981 -834.427139172022 -0.314066348476 -834.455180851657 -0.028041679634 -834.486103291161 -0.030922439505 -834.490563342747 -0.004460051586 -834.490976765608 -0.000413422861 -834.491003179007 -0.000026413399 -834.491017880872 -0.000014701865 -834.490981441576 0.000036439296 -834.490977711202 0.000003730373 -834.490981681086 -0.000003969884 -834.490981842586 -0.000000161500 -834.490981903050 -0.000000060464 -834.490981924218 -0.000000021168 -834.490981926289 -0.000000002071 -834.490981926481 -0.000000000192 -834.490981926520 -0.000000000039 -834.490981926492 0.000000000028 -834.490981926 22 8.307573589907e+02 -4.201509595051e+03 1.410842733297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121615. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 6.23D+02 1.31D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 6.07D+02 8.10D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 1.66D+00 1.37D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 1.23D-03 3.34D-03. 69 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 2.12D-07 5.08D-05. 20 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 1.74D-11 6.03D-07. 2 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 4.82D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 415 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.893 7.425 170.679 -0.016 -0.008 66.337 453.446 17.248 426.239 -0.046 -0.022 100.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1402.200S 2018-02-21T07:33:57.000+01:00 -18.80595 -18.79024 -18.79008 -18.76049 -14.20169 -14.08650 -10.03434 -9.97757 -9.97482 -9.96995 -9.95969 -9.94209 -9.94131 -9.93756 -9.93596 -9.93494 -9.90075 -1.09987 -1.00637 -0.94396 -0.93970 -0.92957 -0.81145 -0.75923 -0.73640 -0.71085 -0.68867 -0.65016 -0.62316 -0.58627 -0.57237 -0.54396 -0.52471 -0.50344 -0.47881 -0.46899 -0.46164 -0.45943 -0.43945 -0.43930 -0.41906 -0.41477 -0.41267 -0.40214 -0.38723 -0.37977 -0.37644 -0.35999 -0.35494 -0.33291 -0.33100 -0.32543 -0.30631 -0.27975 -0.25867 -0.25779 -0.24790 -0.24163 -0.23186 -0.22821 -0.22074 -0.12846 -0.08665 -0.06080 -0.03027 0.02068 0.03897 0.04977 0.06392 0.08367 0.09192 0.10000 0.10125 0.10378 0.13144 0.13367 0.14345 0.15079 0.15735 0.15844 0.16491 0.16929 0.18349 0.18573 0.18832 0.19406 0.21251 0.21856 0.23054 0.24228 0.25141 0.25729 0.26556 0.26997 0.27957 0.28425 0.28493 0.29637 0.30340 0.31181 0.31373 0.33216 0.33280 0.33688 0.34615 0.35399 0.35560 0.36321 0.37659 0.38736 0.39200 0.39825 0.42571 0.42745 0.44980 0.45211 0.46715 0.47157 0.48014 0.48562 0.49888 0.51409 0.52607 0.53893 0.56576 0.57132 0.57746 0.59404 0.62360 0.63769 0.64816 0.67319 0.68523 0.71459 0.72073 0.74139 0.74611 0.75562 0.78340 0.79132 0.81490 0.83391 0.83796 0.86123 0.86378 0.88966 0.90164 0.93208 0.94643 0.95529 0.96948 0.99635 1.01999 1.02436 1.05951 1.07626 1.07688 1.07805 1.10400 1.14081 1.17872 1.19835 1.23419 1.25762 1.27295 1.33556 1.35519 1.41260 1.46133 1.55740 1.67838 1.74531 1.76889 22.23987 22.46422 22.48763 22.54135 22.56291 22.56616 22.61050 22.63087 22.68164 22.72743 22.77756 31.35273 31.45972 41.45852 41.51337 41.55358 41.56946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.289366 -0.256361 -0.217658 -0.203498 -0.397077 0.017554 0.195020 0.240829 0.133148 -0.525852 -0.315106 -0.310014 0.402665 -0.368707 0.179844 -0.218031 -0.675545 0.322472 0.333669 0.289617 0.242563 0.287580 0.230471 0.230462 0.215122 0.228098 0.228099 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 O N N C C C C C C C C C C C -0.289366 -0.256361 -0.217658 -0.203498 -0.074605 0.017554 0.195020 0.240829 0.133148 -0.192183 -0.025489 -0.067451 0.402665 -0.081127 0.179844 0.242902 -0.004226 0.00000 2.24180786e+00 3.10241669e+00 -7.12717273e-04 2.38893179e+02 7.42541848e+00 1.70678720e+02 -1.55614926e-02 -8.49713282e-03 6.63369100e+01 -11.4488 -8.5360 -5.8310 -0.0009 -0.0003 0.0005 21.6976 48.0210 64.4130 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3250 48.0177 64.4126 65.3935 85.0444 117.0841 149.9208 158.0873 224.8403 246.6514 275.2966 285.5583 321.6631 339.4627 365.4247 399.7578 429.4811 506.0053 548.1610 564.4156 586.6901 591.2846 613.0835 669.8825 695.7541 725.8542 758.5820 767.5792 780.6047 796.7452 806.3697 827.3388 833.7714 858.0759 903.0417 961.4139 973.7477 990.4907 1031.7358 1058.3616 1104.0368 1111.7234 1132.5273 1136.6817 1150.3883 1217.8888 1237.0798 1247.9284 1251.4898 1291.5785 1314.1005 1356.4653 1374.4017 1398.2877 1405.4913 1430.0281 1464.2919 1471.7657 1473.7291 1482.4741 1486.6826 1530.1890 1591.3601 1624.6860 1639.2004 2998.0626 3008.9603 3067.9281 3094.2854 3109.7088 3155.2366 3190.2110 3191.7752 3250.3534 3605.7559 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