Gaussian 09 GINC-KIMIK2067 CBGUSER 000153106 EM64L-G09RevD.01 1-Sep-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 214.15859999999992 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,10,6,7,5,8,9,17,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:24O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s5;s2s6;s3s7s8;s5;s6;s7;s10;s10;s11s13;s12s14;s1s2s4;s11;s12;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30643.inp" -scrdir="/scratch/" chk=000153106.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 000153106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 17 8 17 4 9 17 24 6 7 10 8 11 9 12 9 13 14 15 18 16 19 15 20 16 21 22 23 1.233 1.282 1.3844 1.3611 1.2825 1.3977 1.015 1.3852 1.3853 1.3919 1.4533 1.3772 1.4539 1.3776 1.4867 1.4116 1.4117 1.4027 1.0835 1.4028 1.0837 1.4139 1.0875 1.4138 1.0873 1.0875 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 3 3 17 6 6 7 5 5 8 5 5 9 2 2 6 3 3 7 5 5 13 6 6 15 7 7 16 10 10 15 10 10 16 11 11 13 12 12 14 1 1 2 2 3 4 4 4 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 17 17 17 17 9 17 24 24 7 10 10 8 11 11 9 12 12 6 9 9 7 8 8 13 14 14 15 18 18 16 19 19 15 20 20 16 21 21 13 22 22 14 23 23 2 4 4 116.379 114.0924 125.2381 114.4929 120.269 113.9354 123.026 123.0386 106.2931 121.6039 132.103 106.348 121.5763 132.0757 130.9379 122.2826 106.7795 130.7071 122.6489 106.644 116.0967 116.1005 127.8028 117.1678 121.951 120.8812 117.1814 121.9397 120.8789 120.6291 120.2079 119.163 120.6301 120.2057 119.1641 121.4765 119.391 119.1325 121.4731 119.3896 119.1373 121.2715 119.3696 119.3589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 17 17 8 8 9 9 4 4 3 3 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 2 2 6 6 5 5 14 14 5 5 13 13 6 6 18 18 7 7 19 19 10 10 20 20 10 10 21 21 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 17 17 4 4 9 9 17 17 17 17 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 9 1 4 17 24 7 8 1 2 1 2 8 11 8 11 9 12 9 12 13 14 13 14 2 9 2 9 15 18 15 18 3 8 3 8 16 19 16 19 3 7 3 7 15 20 15 20 16 21 16 21 13 22 13 22 14 23 14 23 11 22 11 22 12 23 12 23 -179.9797 -0.0077 -179.9963 -0.0111 -0.045 179.9928 179.9678 0.0239 -179.9742 0.0404 -0.014 -179.9994 0.0072 179.9846 -179.9679 0.0096 0.0078 -179.9752 179.9829 -0.0002 -0.0142 179.9739 -179.987 0.001 179.9565 -0.0187 -0.0176 -179.9929 0.0006 179.9985 179.9714 -0.0306 -179.9697 -0.0191 0.0108 179.9615 -0.0006 179.994 -179.9787 0.0159 0.0011 -179.9545 179.979 0.0234 0.0093 -179.9961 -179.9771 0.0175 -0.0012 -179.9993 179.9853 -0.0129 -0.0051 179.9972 179.9969 -0.0007 0.0005 -179.9949 -179.9942 0.0104 0.0 179.9977 -179.9946 0.003 0.0004 179.9958 179.9986 -0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35889 LenC2= 6229 LenP2D= 21696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.27D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01481 0.01626 0.01748 0.01766 0.01800 0.01912 0.01919 0.01920 0.01937 0.01964 0.01978 0.01983 0.01984 0.02026 0.02046 0.02124 0.02149 0.02215 0.02233 0.02311 0.02695 0.13761 0.16000 0.16000 0.16000 0.16001 0.16027 0.16139 0.19713 0.22063 0.22219 0.23390 0.23850 0.24219 0.24903 0.24991 0.25003 0.25075 0.26775 0.29744 0.35106 0.35109 0.35120 0.35144 0.35280 0.35559 0.35601 0.38135 0.38476 0.40829 0.41107 0.42344 0.42583 0.44002 0.44396 0.45011 0.45216 0.46121 0.46627 0.47562 0.48702 0.48866 0.51562 0.65591 0.70835 0.89671 RFO step: Lambda=-1.14276600D-05. 1 2 0.00070684 0.00000041 0.00000035 0.00000024 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 A43 A44 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 D63 D64 D65 D66 D67 D68 2.37500 2.51544 2.69233 2.60854 2.52443 2.72232 1.93346 2.70894 2.71084 2.68564 2.78602 2.64349 2.77406 2.64270 2.81083 2.71516 2.71655 2.71012 2.06803 2.71465 2.06813 2.65998 2.07219 2.65568 2.07148 2.07011 2.07051 2.02922 1.97020 2.24596 2.00314 2.03408 1.96668 2.15606 2.16044 1.85519 2.08416 2.34384 1.83964 2.07531 2.36824 2.24662 2.17108 1.86548 2.26348 2.12193 1.89778 2.02577 2.02970 2.22772 2.06069 2.11411 2.10839 2.06446 2.12051 2.09822 2.10416 2.08902 2.09001 2.09624 2.09300 2.09394 2.13555 2.07040 2.07723 2.14022 2.06625 2.07671 2.17522 2.07998 2.02799 3.14147 0.00005 3.14136 0.00001 0.00008 -3.14152 3.14156 -0.00002 -3.14145 -0.00008 0.00015 3.14152 0.00002 3.14156 -3.14153 0.00001 0.00004 -3.14156 -3.14159 0.00000 -0.00002 3.14157 -3.14157 0.00001 -3.14152 -0.00007 0.00013 3.14158 0.00001 -3.14157 3.14153 -0.00004 3.14152 -0.00009 -0.00007 3.14152 -0.00001 -3.14158 3.14157 0.00000 -0.00005 3.14156 -3.14150 0.00010 0.00002 -3.14159 -3.14157 0.00001 -0.00001 3.14158 3.14158 -0.00002 -0.00001 -3.14159 3.14157 -0.00001 0.00001 -3.14158 3.14158 -0.00001 -0.00001 3.14157 -3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00089 0.00046 -0.00078 -0.00153 -0.00001 0.00081 -0.00016 -0.00061 -0.00037 -0.00055 0.00007 -0.00027 -0.00009 -0.00031 -0.00103 -0.00010 -0.00003 -0.00017 -0.00014 -0.00014 -0.00013 0.00030 -0.00012 0.00026 -0.00011 -0.00010 -0.00011 -0.00010 0.00013 -0.00003 0.00013 -0.00010 -0.00006 0.00003 0.00003 -0.00003 0.00021 -0.00018 0.00004 0.00014 -0.00018 -0.00002 -0.00005 0.00007 -0.00009 0.00011 -0.00002 0.00009 0.00008 -0.00017 -0.00004 0.00011 -0.00007 0.00000 0.00011 -0.00011 -0.00011 0.00007 0.00005 -0.00011 0.00006 0.00005 -0.00017 0.00008 0.00010 -0.00015 0.00004 0.00011 0.00016 -0.00010 -0.00006 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00035 0.00081 0.00034 -0.00021 0.00128 0.00088 0.00013 0.00034 0.00059 -0.00062 -0.00016 -0.00025 -0.00054 -0.00023 -0.00193 -0.00001 0.00008 -0.00004 -0.00003 0.00002 -0.00002 -0.00033 -0.00002 -0.00038 -0.00003 -0.00003 -0.00002 -0.00087 -0.00030 0.00003 0.00098 -0.00101 -0.00054 0.00020 0.00034 -0.00003 -0.00034 0.00037 -0.00022 -0.00058 0.00080 -0.00119 0.00103 0.00016 -0.00061 -0.00002 0.00064 0.00004 0.00005 -0.00009 0.00013 0.00001 -0.00014 0.00024 0.00022 -0.00046 -0.00011 -0.00035 0.00045 -0.00020 -0.00028 0.00048 0.00007 -0.00053 0.00046 0.00016 -0.00068 0.00052 0.00062 -0.00076 0.00013 -0.00003 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00049 -0.00174 -0.00312 -0.00043 0.00171 -0.00037 -0.00146 -0.00100 -0.00101 0.00039 -0.00038 0.00008 -0.00048 -0.00210 -0.00007 0.00005 -0.00016 -0.00034 -0.00010 -0.00030 0.00097 -0.00029 0.00087 -0.00027 -0.00023 -0.00026 0.00014 0.00008 0.00003 0.00029 -0.00032 0.00008 -0.00006 -0.00002 -0.00020 0.00068 -0.00048 0.00011 0.00050 -0.00061 0.00015 -0.00038 0.00024 -0.00029 0.00052 -0.00023 0.00026 0.00024 -0.00050 -0.00018 0.00066 -0.00048 -0.00006 0.00063 -0.00057 -0.00023 0.00035 -0.00012 -0.00023 0.00031 -0.00009 -0.00047 0.00041 0.00007 -0.00043 0.00022 0.00021 0.00045 -0.00007 -0.00038 0.00034 0.00002 0.00065 -0.00027 -0.00022 -0.00023 0.00011 -0.00007 -0.00046 0.00040 -0.00045 0.00041 -0.00007 0.00000 -0.00008 -0.00002 -0.00008 -0.00003 -0.00007 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00010 0.00019 -0.00017 0.00011 0.00001 -0.00002 0.00009 0.00006 0.00003 0.00020 -0.00003 0.00013 0.00001 -0.00004 0.00009 0.00004 0.00018 0.00003 -0.00009 -0.00024 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00117 0.00130 -0.00141 -0.00333 0.00085 0.00259 -0.00024 -0.00112 -0.00041 -0.00163 0.00022 -0.00063 -0.00046 -0.00071 -0.00402 -0.00007 0.00013 -0.00020 -0.00036 -0.00008 -0.00032 0.00064 -0.00031 0.00048 -0.00030 -0.00026 -0.00028 -0.00073 -0.00022 0.00006 0.00126 -0.00133 -0.00046 0.00014 0.00032 -0.00024 0.00034 -0.00011 -0.00011 -0.00008 0.00019 -0.00104 0.00064 0.00040 -0.00090 0.00049 0.00041 0.00030 0.00028 -0.00059 -0.00005 0.00067 -0.00062 0.00018 0.00085 -0.00103 -0.00034 0.00000 0.00034 -0.00043 0.00003 0.00040 -0.00040 -0.00013 0.00053 -0.00027 -0.00046 0.00073 0.00107 -0.00083 -0.00024 0.00031 0.00002 0.00063 -0.00025 -0.00019 -0.00022 0.00010 -0.00008 -0.00046 0.00037 -0.00043 0.00040 -0.00006 0.00000 -0.00009 -0.00003 -0.00007 -0.00004 -0.00004 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00008 0.00017 -0.00016 0.00009 0.00001 -0.00002 0.00010 0.00007 0.00002 0.00018 -0.00002 0.00014 0.00001 -0.00003 0.00006 0.00002 0.00016 0.00002 -0.00007 -0.00022 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 2.37383 2.51674 2.69092 2.60521 2.52528 2.72492 1.93322 2.70782 2.71043 2.68400 2.78624 2.64286 2.77360 2.64199 2.80681 2.71509 2.71669 2.70992 2.06767 2.71457 2.06781 2.66062 2.07188 2.65616 2.07118 2.06985 2.07023 2.02849 1.96997 2.24602 2.00441 2.03276 1.96622 2.15620 2.16076 1.85495 2.08450 2.34374 1.83953 2.07522 2.36843 2.24558 2.17173 1.86588 2.26257 2.12242 1.89819 2.02607 2.02998 2.22713 2.06064 2.11478 2.10776 2.06464 2.12136 2.09719 2.10382 2.08902 2.09035 2.09581 2.09304 2.09434 2.13515 2.07028 2.07776 2.13995 2.06579 2.07744 2.17629 2.07915 2.02774 -3.14140 0.00007 -3.14119 -0.00024 -0.00011 3.14144 -3.14152 -0.00009 3.14128 0.00029 -0.00028 -3.14127 -0.00004 3.14157 3.14156 -0.00002 -0.00003 3.14159 3.14155 -0.00001 0.00001 -3.14159 -3.14157 0.00002 3.14158 0.00010 -0.00003 -3.14152 0.00002 -3.14159 -3.14155 0.00002 3.14153 0.00009 -0.00009 -3.14153 0.00000 3.14158 -3.14155 0.00002 0.00012 3.14157 -3.14158 -0.00012 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14158 -3.14157 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14158 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001532 0.000232 0.003066 0.000707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.272204e-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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 17 8 17 4 9 17 24 6 7 10 8 11 9 12 9 13 14 15 18 16 19 15 20 16 21 22 23 1.2568 1.3311 1.4247 1.3804 1.3359 1.4406 1.0231 1.4335 1.4345 1.4212 1.4743 1.3989 1.468 1.3985 1.4874 1.4368 1.4375 1.4341 1.0944 1.4365 1.0944 1.4076 1.0966 1.4053 1.0962 1.0955 1.0957 -DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = -0.0015|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 4 3 3 17 6 6 7 5 5 8 5 5 9 2 2 6 3 3 7 5 5 13 6 6 15 7 7 16 10 10 15 10 10 16 11 11 13 12 12 14 1 1 2 2 3 4 4 4 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 17 17 17 17 9 17 24 24 7 10 10 8 11 11 9 12 12 6 9 9 7 8 8 13 14 14 15 18 18 16 19 19 15 20 20 16 21 21 13 22 22 14 23 23 2 4 4 116.2657 112.884 128.6839 114.7717 116.5444 112.6827 123.533 123.7843 106.2943 119.4133 134.2924 105.4038 118.9063 135.69 128.7218 124.394 106.8842 129.6876 121.5774 108.735 116.0678 116.2933 127.6389 118.0688 121.1296 120.8016 118.2848 121.4962 120.219 120.5592 119.6918 119.749 120.1057 119.9203 119.974 122.3578 118.6254 119.0167 122.6257 118.3874 118.9869 124.631 119.1739 116.1951 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 D60 D61 D62 D63 D64 D65 D66 D67 17 17 8 8 9 9 4 4 3 3 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 2 2 6 6 5 5 14 14 5 5 13 13 6 6 18 18 7 7 19 19 10 10 20 20 10 10 21 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 17 17 4 4 9 9 17 17 17 17 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 9 1 4 17 24 7 8 1 2 1 2 8 11 8 11 9 12 9 12 13 14 13 14 2 9 2 9 15 18 15 18 3 8 3 8 16 19 16 19 3 7 3 7 15 20 15 20 16 21 16 21 13 22 13 22 14 23 14 23 11 22 11 22 12 23 12 -180.007 0.0028 -180.0132 0.0005 0.0048 180.0042 -180.0017 -0.001 180.0082 -0.0047 0.0088 -180.0041 0.0012 179.9984 180.0033 0.0005 0.0024 180.0019 180.0003 -0.0002 -0.0013 -180.0016 -179.9989 0.0008 180.0042 -0.0042 0.0076 -180.0008 0.0003 -179.9988 -180.0034 -0.0026 179.9956 -0.005 -0.0038 -180.0044 -0.0006 180.0009 -180.0012 0.0003 -0.0027 179.9978 -179.9947 0.0058 0.0012 -180.0 180.0015 0.0003 -0.0006 179.9994 179.999 -0.001 -0.0004 180.0002 -180.0012 -0.0006 0.0007 180.0008 -180.0007 -0.0007 -0.0004 -180.001 -179.9992 0.0001 -0.0001 -180.0002 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 AuxInfo=1/0/N:15,16,13,14,11,12,10,6,7,5,8,9,17,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:24O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s5;s2s6;s3s7s8;s5;s6;s7;s10;s10;s11s13;s12s14;s1s2s4;s11;s12;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282317 0.000000 3.542702 2.863316 0.000000 2.272446 2.401542 1.361115 0.000000 5.653593 3.531837 3.532799 4.419682 0.000000 4.753792 2.489431 3.585731 4.056689 1.385211 0.000000 5.341403 3.582157 2.488161 3.641623 1.385275 2.322674 0.000000 3.402887 1.282030 2.431530 2.640196 2.271652 1.453285 2.358466 0.000000 3.920650 2.426889 1.282505 2.218700 2.273034 2.360032 1.453922 1.486688 0.000000 7.016553 4.837675 4.837897 5.798702 1.391914 2.440887 2.441089 3.615787 3.617120 0.000000 5.460292 3.217163 4.912711 5.216935 2.411462 1.377249 3.615628 2.587039 3.721835 2.865576 0.000000 6.489406 4.909123 3.213913 4.539137 2.411512 3.615786 1.377615 3.720729 2.587684 2.865525 4.811702 0.000000 7.520202 5.245344 5.896889 6.671643 2.378789 2.769866 3.682712 4.192539 4.621455 1.411599 2.457198 4.270454 0.000000 7.939412 5.895703 5.243995 6.405247 2.378929 3.682702 2.770293 4.620190 4.193783 1.411705 4.270612 2.457146 2.535435 0.000000 6.845547 4.582369 5.918614 6.421492 2.744459 2.372424 4.124265 3.789929 4.653715 2.454707 1.402662 5.053992 1.413940 3.797669 0.000000 7.706203 5.916083 4.579662 5.873962 2.744617 4.124391 2.372988 4.652565 3.790950 2.454721 5.054096 1.402755 3.797562 1.413835 4.899674 0.000000 1.232972 1.384419 2.449764 1.397661 4.469723 3.685886 4.108449 2.266580 2.691222 5.848163 4.574329 5.268250 6.450104 6.723358 5.912096 6.473728 0.000000 5.176459 3.117732 5.359981 5.396008 3.401489 2.156415 4.479087 2.929316 4.295396 3.949059 1.083489 5.753524 3.440298 5.353565 2.168289 6.100416 4.496885 0.000000 6.614786 5.355616 3.112960 4.471855 3.401727 4.479475 2.156805 4.294618 2.929559 3.949215 5.753702 1.083697 5.353615 3.440423 6.100508 2.168523 5.444396 6.635881 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.13248 0.85922 0.97512 0.83010 1.09263 1.27921 1.02524 0.22057 0.41951 0.36672 1.15968 0.83026 0.89059 0.72615 0.94861 1.16943 0.84670 -0.15659 0.22684 0.25399 1.15983 0.83012 0.89972 0.76282 0.86758 1.17554 0.84935 -0.11074 0.19544 0.24367 1.15919 0.83109 0.83882 0.72156 0.95141 0.98742 1.16100 0.14202 0.17923 0.43726 1.17418 0.81348 0.75444 0.44570 0.95809 0.94580 0.78636 -0.03448 0.07476 0.22481 1.17421 0.81367 0.75658 0.37164 0.91505 0.95462 0.80193 -0.36785 -0.19367 0.20142 1.17422 0.81369 0.75763 0.35588 0.91139 0.95582 0.80000 -0.25783 -0.25757 0.19834 1.17437 0.81365 0.77501 0.38910 0.93736 0.91463 0.74210 -0.05266 0.51139 0.21024 1.17420 0.81377 0.76098 0.38988 0.92314 0.89898 0.82335 -0.04288 0.42231 0.22393 1.17426 0.81378 0.76044 0.36442 0.94045 0.93864 0.77996 -0.34141 -0.13973 0.19366 1.17434 0.81396 0.75682 0.55940 0.94310 0.95938 0.73270 0.19445 0.13021 0.20499 1.17432 0.81398 0.75382 0.55527 0.93349 0.96129 0.74756 0.16273 0.15930 0.21761 1.17439 0.81398 0.75617 0.55601 0.95205 0.91981 0.73778 0.21002 0.07223 0.23615 1.17437 0.81400 0.75364 0.55274 0.94872 0.91617 0.75143 0.19716 0.08810 0.24190 1.17439 0.81412 0.75669 0.51354 0.91973 0.94539 0.75065 -0.04091 0.13759 0.24418 1.17439 0.81412 0.75679 0.51333 0.92638 0.93861 0.74927 -0.00201 0.10138 0.24408 1.17434 0.81423 0.79257 0.17426 0.90539 0.84879 0.80224 0.10529 0.19491 0.16943 0.51611 0.18891 0.51748 0.19867 0.51816 0.23156 0.51834 0.23306 0.51807 0.24092 0.51851 0.24270 0.48902 0.15141 -6.1257 2.1966 -0.0006 6.5076 -102.1571 -87.2807 -98.4516 14.0374 -0.0137 0.0059 -6.1940 8.6825 -2.4885 14.0374 -0.0137 0.0059 -136.6524 -5.8132 -0.0080 -28.6514 61.9044 -0.0217 15.0956 -0.5329 0.0046 0.0120 -3575.5437 -1275.8928 -102.4361 279.5137 -0.2904 17.1771 0.0255 0.0359 -0.0114 -729.9436 -594.7250 -281.8739 0.0631 -0.0339 -3.4653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 AuxInfo=1/0/N:15,16,13,14,11,12,10,6,7,5,8,9,17,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:24O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s5;s2s6;s3s7s8;s5;s6;s7;s10;s10;s11s13;s12s14;s1s2s4;s11;s12;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375813 0.000000 3.637751 2.939144 0.000000 2.328083 2.432517 1.380379 0.000000 5.829858 3.628934 3.621344 4.498514 0.000000 4.883645 2.529943 3.651778 4.095158 1.433508 0.000000 5.494882 3.679912 2.538521 3.696395 1.434513 2.387210 0.000000 3.522092 1.331114 2.465357 2.651548 2.326893 1.474298 2.402086 0.000000 4.051952 2.494226 1.335869 2.263655 2.308993 2.379037 1.467968 1.487429 0.000000 7.220290 4.957538 4.958150 5.908676 1.421177 2.515061 2.518905 3.699629 3.684850 0.000000 5.626036 3.284034 5.007008 5.287606 2.445694 1.398873 3.689307 2.647785 3.767141 2.905784 0.000000 6.686079 5.040914 3.322143 4.656206 2.439861 3.685055 1.398456 3.791032 2.654917 2.901087 4.875599 0.000000 7.726057 5.359767 6.028837 6.785838 2.424615 2.846063 3.780052 4.285750 4.699607 1.436803 2.489760 4.330992 0.000000 8.166589 6.044392 5.384453 6.542824 2.428211 3.780288 2.857274 4.724338 4.285391 1.437536 4.336998 2.493072 2.579456 0.000000 7.041913 4.681374 6.034194 6.518831 2.777733 2.429303 4.206372 3.875013 4.716514 2.470280 1.434134 5.106582 1.407601 3.835046 0.000000 7.924712 6.058629 4.717076 6.014500 2.772589 4.200861 2.433757 4.739519 3.878212 2.463351 5.106104 1.436530 3.828665 1.405324 4.925459 0.000000 1.256796 1.424718 2.542940 1.440592 4.610091 3.769743 4.238880 2.340979 2.802269 6.014874 4.682799 5.447138 6.611600 6.920489 6.053439 6.669948 0.000000 5.341049 3.177198 5.460879 5.470718 3.449346 2.176532 4.563391 2.996503 4.351614 4.000004 1.094353 5.834069 3.476137 5.431182 2.204920 6.167660 4.595961 0.000000 6.835050 5.514908 3.242335 4.622400 3.447679 4.566482 2.180041 4.385283 3.022064 3.995126 5.839390 1.094406 5.425360 3.474040 6.170685 2.200883 5.652451 6.741692 0.000000 8.820270 6.451506 7.049551 7.858495 3.428207 3.942273 4.698279 5.380664 5.732037 2.197197 3.474923 5.030952 1.096557 2.863876 2.171536 4.251039 7.708096 4.369621 6.112115 0.000000 9.229055 7.060674 6.476895 7.638399 3.432101 4.698091 3.953111 5.755091 5.379577 2.200029 5.037036 3.478839 2.867886 1.096181 4.258631 2.171595 7.988842 6.119742 4.366492 2.718112 0.000000 7.747893 5.443958 7.061209 7.452900 3.873184 3.416359 5.301320 4.802468 5.759495 3.456153 2.182217 6.184537 2.162701 4.733477 1.095457 5.917813 6.855101 2.519421 7.255462 2.483089 4.985777 0.000000 8.855002 7.087973 5.485212 6.833475 3.868253 5.295917 3.418295 5.782143 4.807074 3.451154 6.184932 2.181905 4.730194 2.160506 5.919802 1.095665 7.608957 7.253422 2.508329 4.981783 2.483969 6.868807 0.000000 2.517061 3.346143 2.033669 1.023145 5.461406 5.116848 4.540835 3.674332 3.175939 6.857127 6.306659 5.338499 7.784344 7.397557 7.541639 6.746310 2.107014 6.455591 5.120811 8.849512 8.492775 8.474708 7.478764 0.000000 0.9773831 0.3697807 0.2682802 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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 6786 NPrTT= 35889 LenC2= 6195 LenP2D= 21474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.45D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -737.815304717966 -737.178362967838 0.636941750128 -737.725951819615 -0.547588851777 -737.968537630158 -0.242585810543 -738.056514011304 -0.087976381146 -738.079130739797 -0.022616728494 -738.083474517753 -0.004343777956 -738.084057073077 -0.000582555324 -738.084118182398 -0.000061109320 -738.084140906442 -0.000022724045 -738.084141558071 -0.000000651628 -738.084141429354 0.000000128717 -738.084141790799 -0.000000361445 -738.084141811661 -0.000000020863 -738.084141841330 -0.000000029669 -738.084141843325 -0.000000001995 -738.084141843414 -0.000000000089 -738.084141843419 -0.000000000005 -738.084141843439 -0.000000000020 -738.084141843 19 7.360200977855e+02 -3.893025567472e+03 1.331955122717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41002339e+00 8.64214918e-01 -2.23776401e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.044238195 -0.011926196 0.000034751 0.015995773 -0.034201835 0.000017613 0.025821989 0.044547356 -0.000024557 -0.005894976 0.013400717 0.000015666 -0.019552008 -0.001344537 0.000007336 0.028925642 -0.017086649 0.000000983 0.027814967 0.027548737 -0.000025213 -0.029590199 0.024132871 -0.000043275 -0.039999154 -0.030681754 0.000042041 -0.011956473 -0.000351560 0.000005473 0.007257725 -0.009441833 -0.000011254 0.005644698 0.008863435 -0.000004821 -0.003186627 -0.020227599 0.000003449 -0.008782992 0.020546448 -0.000000412 -0.023389813 0.002745893 -0.000000464 -0.023532183 -0.009273831 -0.000002427 0.012655743 -0.005401712 -0.000037310 0.005465111 -0.004576505 0.000005180 0.003853796 0.005670327 -0.000001778 -0.006026930 -0.000764524 0.000003240 -0.006078870 -0.000408384 0.000002761 -0.002699638 -0.004483462 0.000001486 -0.003729568 0.003884028 0.000008026 0.006745791 -0.001169432 0.000003506 0.044547356 0.015095922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.104457920067 -738.104501623072 -0.000043703006 -738.104267946397 0.000233676675 -738.104595257644 -0.000327311247 -738.104611989997 -0.000016732352 -738.104612474652 -0.000000484655 -738.104612512240 -0.000000037588 -738.104612522443 -0.000000010203 -738.104612522799 -0.000000000356 -738.104612523074 -0.000000000274 -738.104612523040 0.000000000034 -738.104612523066 -0.000000000026 -738.104612523 12 7.346505261235e+02 -3.848340365469e+03 1.310455898356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.13254 0.85915 0.97921 0.84381 1.06431 1.27315 1.03421 0.22386 0.42525 0.37647 1.15982 0.83019 0.89331 0.77222 0.91401 1.15094 0.83909 -0.12935 0.24430 0.27056 1.16001 0.82999 0.90966 0.80271 0.84967 1.14278 0.83739 -0.07896 0.21317 0.25301 1.15929 0.83105 0.84064 0.73965 0.94479 0.97562 1.14040 0.15180 0.19012 0.44138 1.17429 0.81359 0.74747 0.54181 0.93652 0.91933 0.77136 -0.03965 0.15517 0.23384 1.17430 0.81374 0.75363 0.42492 0.89726 0.93731 0.79218 -0.34369 -0.18901 0.21178 1.17429 0.81378 0.75454 0.40310 0.89654 0.93777 0.79296 -0.25876 -0.23218 0.20801 1.17445 0.81374 0.77279 0.41517 0.91613 0.90305 0.73589 -0.05034 0.45853 0.21759 1.17428 0.81385 0.75967 0.41677 0.90228 0.88447 0.81675 -0.07677 0.32349 0.23260 1.17433 0.81383 0.75725 0.42029 0.92175 0.92506 0.77260 -0.34419 -0.17780 0.20028 1.17440 0.81400 0.75618 0.58146 0.92756 0.94825 0.72520 0.18898 0.12450 0.21139 1.17438 0.81403 0.75290 0.57636 0.91509 0.95057 0.74179 0.15166 0.15574 0.22469 1.17442 0.81401 0.75621 0.56383 0.94753 0.91218 0.73684 0.19715 0.07144 0.23888 1.17440 0.81403 0.75403 0.56106 0.94298 0.91098 0.74922 0.18408 0.08638 0.24351 1.17442 0.81415 0.75652 0.51792 0.90772 0.94272 0.74995 -0.03327 0.13303 0.24617 1.17442 0.81415 0.75662 0.51627 0.91245 0.93737 0.74915 0.00380 0.09601 0.24612 1.17448 0.81427 0.79251 0.21660 0.88848 0.82192 0.78352 0.08526 0.18931 0.17522 0.51141 0.20087 0.51300 0.21234 0.51381 0.24080 0.51387 0.24106 0.51429 0.25180 0.51463 0.25466 0.48692 0.15578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N C C C C C C C C C C C C C H H H H H H H -0.211975 0.054901 0.080576 -0.414728 -0.253720 0.527579 0.509948 -0.356991 -0.247394 0.536590 -0.451929 -0.457221 -0.412488 -0.420676 -0.209319 -0.206363 0.058443 0.287716 0.274667 0.245389 0.245068 0.233916 0.230710 0.357302 0.00000 -2.49103637e+00 8.45779476e-01 1.39664640e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3316 2.1498 0.0004 6.6866 -101.9215 -87.4349 -99.6284 13.7564 -0.0012 0.0004 -5.5932 8.8933 -3.3001 13.7564 -0.0012 0.0004 -151.2152 -6.4583 -0.0308 -32.9658 62.5097 -0.0002 13.8621 -0.6768 -0.0049 -0.0041 -3772.7079 -1307.0585 -104.8961 295.9719 0.1013 21.0761 -0.0207 0.1299 -0.0384 -764.6945 -629.3118 -290.2542 -0.0156 0.0302 -1.3160 0 -738.1046125 5.507E-9 5.018E-4 -4.1584031,6.6119788,-2.4535758,10.2275642,-0.0009,0.0002997 C01 [X(C13H7N3O1)] -2.4910364 0.8457795 0.0001397 @ -0.000805113 0.000399701 -0.000012610 0.001003004 0.000252436 -0.000005469 0.001260713 -0.000824517 0.000002931 -0.001374066 0.001829403 -0.000008048 0.000058751 -0.000165428 0.000002526 -0.000792959 0.000249962 0.000010185 -0.000401897 -0.000225904 -0.000004219 -0.000519522 0.001254435 -0.000020862 0.000151980 -0.000958955 0.000007112 0.000777932 0.000012989 -0.000001022 0.000260066 0.000211816 -0.000000137 0.000328807 -0.000221553 -0.000002646 -0.000393237 0.000400709 0.000001162 -0.000305252 -0.000372329 -0.000000288 0.000303204 -0.000432650 -0.000000981 0.000118116 0.000440960 0.000000634 0.000339632 -0.001690256 0.000033020 -0.000157342 0.000055180 0.000000076 -0.000151913 -0.000069514 0.000000694 0.000115530 0.000009948 -0.000000167 0.000107874 0.000011811 -0.000000027 0.000043747 0.000088413 -0.000000335 0.000089016 -0.000068696 0.000000239 -0.000057072 -0.000187961 -0.000001769 214.15859999999992 AuxInfo=1/0/N:15,16,13,14,11,12,10,6,7,5,8,9,17,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:24O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s5;s2s6;s3s7s8;s5;s6;s7;s10;s10;s11s13;s12s14;s1s2s4;s11;s12;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000153106 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H7N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,10,6,7,5,8,9,17,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:24O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s5;s2s6;s3s7s8;s5;s6;s7;s10;s10;s11s13;s12s14;s1s2s4;s11;s12;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31026.inp" -scrdir="/scratch/" chk=000153106-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001829 0.000502 0.004120 0.001211 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.591374e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1065.1292974927 184 436 184 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 AuxInfo=1/0/N:15,16,13,14,11,12,10,6,7,5,8,9,17,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:24O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s5;s2s6;s3s7s8;s5;s6;s7;s10;s10;s11s13;s12s14;s1s2s4;s11;s12;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375813 0.000000 3.637752 2.939145 0.000000 2.328083 2.432517 1.380379 0.000000 5.829859 3.628934 3.621345 4.498514 0.000000 4.883646 2.529943 3.651779 4.095158 1.433509 0.000000 5.494882 3.679912 2.538520 3.696394 1.434513 2.387210 0.000000 3.522092 1.331114 2.465358 2.651547 2.326894 1.474299 2.402086 0.000000 4.051953 2.494226 1.335870 2.263655 2.308993 2.379037 1.467967 1.487429 0.000000 7.220290 4.957538 4.958149 5.908676 1.421176 2.515061 2.518905 3.699629 3.684849 0.000000 5.626036 3.284034 5.007009 5.287606 2.445694 1.398872 3.689307 2.647785 3.767141 2.905784 0.000000 6.686079 5.040914 3.322143 4.656206 2.439860 3.685055 1.398456 3.791033 2.654917 2.901086 4.875599 0.000000 7.726057 5.359767 6.028837 6.785838 2.424615 2.846063 3.780053 4.285750 4.699607 1.436804 2.489760 4.330992 0.000000 8.166589 6.044392 5.384453 6.542824 2.428210 3.780288 2.857275 4.724338 4.285390 1.437536 4.336998 2.493072 2.579457 0.000000 7.041914 4.681374 6.034194 6.518831 2.777733 2.429303 4.206373 3.875013 4.716514 2.470280 1.434134 5.106582 1.407601 3.835046 0.000000 7.924713 6.058629 4.717076 6.014500 2.772589 4.200862 2.433758 4.739520 3.878212 2.463351 5.106104 1.436530 3.828666 1.405324 4.925459 0.000000 1.256796 1.424718 2.542941 1.440592 4.610091 3.769744 4.238880 2.340979 2.802270 6.014874 4.682800 5.447138 6.611601 6.920489 6.053439 6.669949 0.000000 5.341049 3.177198 5.460880 5.470718 3.449346 2.176531 4.563391 2.996503 4.351614 4.000004 1.094353 5.834069 3.476137 5.431182 2.204921 6.167661 4.595962 0.000000 6.835051 5.514909 3.242334 4.622400 3.447679 4.566483 2.180041 4.385283 3.022064 3.995126 5.839390 1.094406 5.425361 3.474040 6.170685 2.200883 5.652451 6.741693 0.000000 8.820270 6.451506 7.049551 7.858495 3.428207 3.942273 4.698280 5.380664 5.732036 2.197198 3.474923 5.030952 1.096557 2.863876 2.171535 4.251040 7.708096 4.369621 6.112116 0.000000 9.229055 7.060674 6.476895 7.638399 3.432100 4.698091 3.953111 5.755091 5.379577 2.200029 5.037036 3.478839 2.867886 1.096181 4.258630 2.171595 7.988842 6.119742 4.366492 2.718113 0.000000 7.747894 5.443958 7.061209 7.452900 3.873184 3.416359 5.301320 4.802468 5.759495 3.456153 2.182217 6.184537 2.162700 4.733477 1.095457 5.917813 6.855101 2.519422 7.255462 2.483088 4.985777 0.000000 8.855002 7.087973 5.485212 6.833475 3.868252 5.295917 3.418295 5.782143 4.807074 3.451154 6.184931 2.181905 4.730194 2.160505 5.919801 1.095664 7.608958 7.253421 2.508330 4.981783 2.483969 6.868807 0.000000 2.517061 3.346143 2.033669 1.023145 5.461406 5.116849 4.540834 3.674332 3.175939 6.857126 6.306658 5.338498 7.784344 7.397556 7.541638 6.746310 2.107013 6.455591 5.120811 8.849511 8.492774 8.474708 7.478764 0.000000 C13H7N3O 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 0 214.15859999999992 AuxInfo=1/0/N:15,16,13,14,11,12,10,6,7,5,8,9,17,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:24O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s5;s2s6;s3s7s8;s5;s6;s7;s10;s10;s11s13;s12s14;s1s2s4;s11;s12;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9773830 0.3697807 0.2682802 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= 6786 NPrTT= 35889 LenC2= 6195 LenP2D= 21474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.45D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -737.846401286471 -737.158927243561 0.687474042910 -737.682285982522 -0.523358738961 -737.977481240105 -0.295195257583 -738.069866772617 -0.092385532512 -738.096516860609 -0.026650087993 -738.103378498645 -0.006861638035 -738.104440811221 -0.001062312577 -738.104553635826 -0.000112824605 -738.104586696440 -0.000033060614 -738.104586758260 -0.000000061820 -738.104612229117 -0.000025470858 -738.104612281325 -0.000000052207 -738.104612366954 -0.000000085630 -738.104612435500 -0.000000068545 -738.104612450801 -0.000000015301 -738.104612451210 -0.000000000409 -738.104612451291 -0.000000000081 -738.104612451315 -0.000000000024 -738.104612451326 -0.000000000012 -738.104612451 20 7.346505285311e+02 -3.848340312914e+03 1.310455874438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021763. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.65D-15 1.33D-09 XBig12= 1.28D+03 2.48D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.65D-15 1.33D-09 XBig12= 2.62D+02 3.36D+00. 72 vectors produced by pass 2 Test12= 9.65D-15 1.33D-09 XBig12= 2.42D+00 1.70D-01. 72 vectors produced by pass 3 Test12= 9.65D-15 1.33D-09 XBig12= 2.67D-03 5.37D-03. 66 vectors produced by pass 4 Test12= 9.65D-15 1.33D-09 XBig12= 8.71D-07 9.55D-05. 19 vectors produced by pass 5 Test12= 9.65D-15 1.33D-09 XBig12= 9.85D-11 8.12D-07. 2 vectors produced by pass 6 Test12= 9.65D-15 1.33D-09 XBig12= 1.27D-14 8.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 375 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.726 -4.135 193.781 0.016 -0.007 60.550 696.336 -23.214 469.755 0.042 -0.019 93.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1289.600S Fri Sep 1 12:44:42 2017 -18.74866 -14.09057 -14.08136 -14.02758 -10.03779 -9.98711 -9.97407 -9.94437 -9.94416 -9.94093 -9.93992 -9.93940 -9.93767 -9.93605 -9.93581 -9.93538 -9.93473 -0.99621 -0.94670 -0.87576 -0.83959 -0.79539 -0.77298 -0.75042 -0.70264 -0.68697 -0.64799 -0.62482 -0.59036 -0.58278 -0.55055 -0.52858 -0.51096 -0.48803 -0.47625 -0.45725 -0.43690 -0.43303 -0.41767 -0.41515 -0.39172 -0.38883 -0.37868 -0.36971 -0.35795 -0.35274 -0.33518 -0.32709 -0.32136 -0.31765 -0.29706 -0.27116 -0.25087 -0.24267 -0.23974 -0.21475 -0.21314 -0.12995 -0.11599 -0.06617 -0.03894 -0.01326 0.01172 0.04851 0.08108 0.08141 0.08836 0.09236 0.10379 0.11208 0.11833 0.12142 0.13310 0.14367 0.15303 0.17272 0.18455 0.19643 0.20324 0.20363 0.21501 0.22080 0.23226 0.23465 0.24674 0.25611 0.25663 0.27185 0.28258 0.28957 0.29494 0.29845 0.30655 0.31841 0.31903 0.32173 0.32969 0.33301 0.33796 0.34366 0.36869 0.37055 0.37096 0.37557 0.38791 0.39214 0.39931 0.40132 0.40739 0.41345 0.42986 0.43943 0.43966 0.47181 0.47308 0.48194 0.49060 0.49632 0.51157 0.52382 0.53659 0.56658 0.57559 0.58604 0.59482 0.59640 0.60193 0.61655 0.62799 0.63763 0.67180 0.68838 0.69480 0.71279 0.72338 0.73553 0.76620 0.78079 0.78174 0.81152 0.82829 0.85572 0.88111 0.88949 0.91276 0.92972 0.94409 0.97717 0.98285 0.98458 1.02109 1.08557 1.10571 1.12190 1.12597 1.14348 1.16055 1.19302 1.19954 1.23631 1.23952 1.29494 1.41274 1.42187 1.43576 1.46415 1.65088 22.21882 22.40622 22.46301 22.50617 22.56748 22.57642 22.59709 22.62085 22.68010 22.69781 22.70024 22.75296 22.79486 31.37798 31.49142 31.52314 41.53310 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N C C C C C C C C C C C C C H H H H H H H -0.211975 0.054902 0.080577 -0.414725 -0.253719 0.527568 0.509959 -0.356990 -0.247400 0.536586 -0.451927 -0.457221 -0.412488 -0.420674 -0.209317 -0.206364 0.058442 0.287716 0.274666 0.245389 0.245068 0.233915 0.230710 0.357301 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 N N N C C C C C C C C C C C C C -0.211975 0.054902 0.080577 -0.057424 -0.253719 0.527568 0.509959 -0.356990 -0.247400 0.536586 -0.164211 -0.182555 -0.167099 -0.175606 0.024598 0.024347 0.058442 0.00000 2.48931934e+00 -8.50831371e-01 1.39436958e-04 2.82725573e+02 -4.13524873e+00 1.93781240e+02 1.56330586e-02 -6.85019589e-03 6.05503359e+01 -2.6920 -0.0006 -0.0004 0.0007 4.1109 9.7461 72.3937 105.6765 176.0868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 72.3871 105.6753 176.0868 179.9363 182.8228 254.9402 324.9752 343.0950 399.7597 415.6575 463.2863 465.5077 468.2828 493.3030 546.5431 573.4380 618.7371 620.2093 638.6364 641.8023 703.2348 715.2309 757.4223 766.8311 791.9165 797.7476 816.1764 836.5889 882.4809 933.7245 938.0056 949.6595 959.4251 992.3422 1000.9469 1014.0933 1031.9114 1045.7933 1086.1425 1143.2855 1163.1571 1183.5507 1199.3555 1237.3761 1269.4164 1303.3835 1359.0380 1394.6545 1406.6654 1426.1701 1458.6892 1465.8960 1490.2888 1521.7085 1578.4177 1609.2594 1614.7985 1632.2639 1642.4274 3130.8348 3131.7642 3149.7479 3151.5003 3166.4630 3169.1136 3537.1776 9.0180 5.5975 4.1277 6.9590 6.9040 4.2790 6.9594 5.5637 9.4349 9.0966 5.4037 3.2050 5.2266 7.7066 7.3821 7.3531 3.3312 9.0186 3.5944 10.4831 2.6624 8.0118 1.7872 1.4284 5.2263 1.6076 7.9375 3.3604 3.6461 1.4857 7.0681 1.4789 7.0376 1.3831 1.3979 3.3017 5.1840 2.1672 3.3226 2.8538 2.0085 1.5717 1.3172 1.6914 4.1647 3.3165 2.3575 2.4104 1.9242 2.0218 6.8933 4.0227 3.6381 7.0491 11.7914 6.9010 7.8885 7.7670 7.0715 1.0877 1.0870 1.0929 1.0927 1.0980 1.0977 1.0794 0.0278 0.0368 0.0754 0.1328 0.1360 0.1639 0.4330 0.3859 0.8884 0.9260 0.6834 0.4092 0.6753 1.1049 1.2992 1.4246 0.7514 2.0439 0.8637 2.5441 0.7757 2.4147 0.6041 0.4949 1.9311 0.6028 3.1153 1.3857 1.6730 0.7632 3.6641 0.7858 3.8168 0.8025 0.8252 2.0005 3.2524 1.3965 2.3094 2.1978 1.6010 1.2972 1.1163 1.5258 3.9540 3.3195 2.5654 2.7623 2.2432 2.4229 8.6417 5.0929 4.7607 9.6172 17.3085 10.5296 12.1194 12.1923 11.2391 6.2820 6.2815 6.3881 6.3944 6.4864 6.4952 7.9572 1.4289 4.4307 3.0479 2.5869 0.3102 0.0065 1.4156 0.2748 3.8299 6.9139 3.0118 0.3253 0.0214 3.0195 6.3212 0.4366 4.5202 11.2565 2.5065 2.2507 3.1179 0.4028 105.9900 4.5670 0.4821 105.1760 8.2757 0.3221 38.4338 0.0010 18.5152 0.0839 55.6059 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