Gaussian 09 GINC-KIMIK2023 CBGUSER 000282377 EM64L-G09RevD.01 24-Apr-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 190.13389999999993 0 1 AuxInfo=1/0/N:9,13,12,10,8,11,14,7,5,6,4,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:26OO1NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s5;s6;s8;s10s12;s11;s1s2s14;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14298.inp" -scrdir="/scratch/" chk=000282377.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 000282377 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 26 15 4 6 9 5 8 7 10 7 11 16 12 17 18 19 20 13 21 14 22 13 23 24 15 25 1.379 0.9946 1.2125 1.398 1.4215 1.4664 1.4393 1.416 1.4282 1.4134 1.3971 1.4478 1.0724 1.3787 1.0846 1.106 1.106 1.1048 1.379 1.0881 1.345 1.1008 1.4255 1.09 1.0882 1.4671 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 3 3 3 18 18 19 5 5 13 6 6 14 8 8 13 10 10 12 11 11 15 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 6 9 9 5 8 8 7 10 10 7 11 11 6 16 16 12 17 17 18 19 20 19 20 20 13 21 21 14 22 22 13 23 23 12 24 24 15 25 25 2 14 14 112.2866 108.6503 125.8264 125.5233 107.5108 131.0033 121.4859 107.386 119.1861 133.4279 108.4529 122.3608 129.1863 108.0 125.5574 126.4425 117.3939 120.7893 121.8168 111.0365 111.0263 110.869 108.6143 107.5686 107.5852 118.845 119.4772 121.6778 123.5209 116.7443 119.7349 121.7636 120.0112 118.2252 121.3255 120.3612 118.3133 120.4779 123.7887 115.7334 119.2943 110.2323 130.4734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 8 8 3 3 5 5 4 4 10 10 4 4 7 7 3 3 11 11 3 3 7 7 4 4 17 17 5 5 21 21 6 6 22 22 8 8 23 23 11 11 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 2 14 5 8 5 8 7 11 7 11 18 19 20 18 19 20 7 10 7 10 12 17 12 17 6 16 6 16 13 21 13 21 5 16 5 16 14 22 14 22 13 23 13 23 12 24 12 24 15 25 15 25 10 24 10 24 1 2 1 2 -0.0023 179.9979 -0.0001 -179.9902 -179.9691 0.0408 -0.0005 179.9813 179.9687 -0.0496 119.9039 -119.1508 0.3835 -60.0601 60.8852 -179.5804 0.0006 -179.9963 179.9918 -0.0051 179.9934 -0.0024 0.0045 -179.9913 -0.0009 -179.9981 179.9953 -0.0019 0.0021 -179.999 -179.9938 0.005 0.0009 179.998 -179.9793 0.0179 -179.9751 0.0204 0.0026 179.9981 -0.0012 -179.999 179.9946 -0.0032 0.0011 -179.9996 -179.9977 0.0016 179.9996 -0.0006 0.0042 -179.996 -0.0017 179.9991 179.9962 -0.0031 179.9776 -0.0222 -0.0222 179.978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5666 LenP2D= 19246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.17D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00813 0.01201 0.01245 0.01432 0.01456 0.01617 0.01674 0.01730 0.01770 0.01814 0.01935 0.01951 0.01969 0.02001 0.02056 0.02072 0.02123 0.02128 0.02160 0.02224 0.02816 0.07200 0.07492 0.12971 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16031 0.16476 0.21285 0.22004 0.22170 0.22602 0.23363 0.24463 0.24581 0.25000 0.25030 0.25107 0.26162 0.33028 0.33033 0.33165 0.33590 0.34535 0.34821 0.34870 0.35029 0.35051 0.35456 0.35600 0.36253 0.37017 0.38399 0.38898 0.40592 0.40910 0.41655 0.42653 0.43579 0.45909 0.47729 0.48391 0.49207 0.49700 0.56497 0.88035 RFO step: Lambda=-1.16684372D-06. 1 2 0.00088597 0.00000046 0.00000028 0.00000002 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.66751 1.88023 2.38251 2.64150 2.68571 2.77048 2.73455 2.67453 2.70662 2.69116 2.66756 2.72719 2.05776 2.66027 2.06933 2.08771 2.08783 2.07896 2.65332 2.07008 2.59730 2.07720 2.70289 2.07058 2.06998 2.77265 2.06649 1.89095 1.89900 2.19665 2.18753 1.88232 2.27662 2.12425 1.86902 2.08255 2.33161 1.89079 2.11633 2.27606 1.88365 2.21130 2.18824 2.05239 2.13195 2.09884 1.94158 1.94206 1.90561 1.89980 1.88640 1.88676 2.07507 2.10068 2.10744 2.20138 2.06076 2.02104 2.12097 2.08177 2.08045 2.11114 2.09387 2.07817 2.09436 2.14492 2.04391 2.11946 1.93765 2.22607 0.00005 3.14156 0.00016 -3.14135 3.14128 -0.00022 -0.00013 3.14126 -3.14126 0.00013 2.08728 -2.07432 0.00684 -1.05486 1.06673 -3.13529 -0.00013 3.14151 3.14139 -0.00017 -3.14152 0.00032 0.00017 -3.14117 0.00005 -3.14154 3.14159 0.00001 0.00005 -3.14156 -3.14149 0.00009 0.00005 -3.14155 -3.14131 0.00027 3.14128 -0.00049 -0.00057 3.14084 -0.00006 -3.14155 3.14129 -0.00020 0.00006 3.14158 -3.14152 0.00000 3.14153 -0.00007 0.00011 -3.14149 -0.00005 -3.14157 3.14143 -0.00008 -3.14153 -0.00002 0.00007 3.14158 -0.00028 0.00009 -0.00010 -0.00016 0.00004 0.00006 0.00020 0.00006 -0.00018 -0.00003 0.00001 0.00006 -0.00005 -0.00012 -0.00005 0.00003 0.00003 0.00001 -0.00009 -0.00003 0.00011 0.00000 0.00004 -0.00002 -0.00003 0.00006 -0.00008 0.00029 -0.00004 0.00004 0.00001 0.00001 0.00006 -0.00006 0.00001 -0.00001 0.00000 0.00006 0.00007 -0.00012 -0.00003 0.00002 0.00001 0.00000 -0.00005 0.00005 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00004 -0.00007 0.00011 0.00005 -0.00004 -0.00001 0.00000 -0.00003 0.00002 0.00017 -0.00009 -0.00007 -0.00032 0.00029 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00002 -0.00002 -0.00014 0.00000 -0.00002 -0.00002 -0.00002 0.00006 0.00004 0.00005 -0.00002 0.00012 0.00003 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00005 -0.00002 0.00009 0.00001 0.00001 0.00024 0.00000 0.00030 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00002 -0.00004 -0.00008 0.00012 -0.00001 -0.00011 0.00012 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00006 0.00007 -0.00006 -0.00012 0.00018 0.00000 0.00008 -0.00008 0.00000 0.00007 -0.00007 0.00011 0.00001 -0.00013 0.00018 -0.00016 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 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 0.00001 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 -0.00060 0.00016 0.00007 -0.00032 0.00011 0.00018 0.00053 0.00011 -0.00046 -0.00010 0.00006 0.00007 -0.00018 -0.00018 -0.00017 0.00008 0.00008 0.00002 -0.00018 -0.00010 0.00028 0.00001 -0.00003 -0.00007 -0.00010 -0.00016 -0.00023 0.00132 -0.00011 0.00012 -0.00001 0.00002 0.00023 -0.00024 -0.00001 0.00000 0.00000 0.00012 0.00032 -0.00044 -0.00002 0.00013 -0.00011 0.00004 -0.00019 0.00014 0.00002 -0.00003 0.00015 -0.00011 -0.00001 -0.00002 0.00010 -0.00010 0.00000 -0.00008 -0.00035 0.00043 0.00016 -0.00026 0.00010 -0.00007 -0.00020 0.00027 0.00061 -0.00043 -0.00018 -0.00131 0.00123 0.00008 -0.00020 0.00021 0.00025 0.00012 0.00006 -0.00008 -0.00031 -0.00016 -0.00012 0.00003 0.00006 -0.00009 -0.00004 -0.00017 -0.00032 -0.00027 -0.00010 -0.00010 0.00002 0.00002 0.00013 0.00006 -0.00002 -0.00010 -0.00009 0.00003 -0.00009 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00024 0.00013 0.00008 -0.00004 -0.00018 -0.00015 0.00000 0.00003 0.00000 -0.00004 0.00007 0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00006 0.00003 -0.00024 0.00020 -0.00022 0.00021 -0.00058 0.00015 -0.00007 -0.00032 0.00009 0.00015 0.00051 0.00017 -0.00042 -0.00005 0.00004 0.00019 -0.00015 -0.00022 -0.00014 0.00009 0.00008 0.00002 -0.00019 -0.00008 0.00023 0.00000 0.00006 -0.00005 -0.00009 0.00008 -0.00023 0.00161 -0.00013 0.00014 -0.00001 0.00002 0.00020 -0.00023 0.00000 0.00000 -0.00001 0.00016 0.00030 -0.00046 -0.00006 0.00005 0.00001 0.00004 -0.00030 0.00026 0.00005 0.00000 0.00014 -0.00011 -0.00003 -0.00004 0.00010 -0.00016 0.00006 -0.00014 -0.00047 0.00061 0.00016 -0.00018 0.00002 -0.00007 -0.00013 0.00020 0.00072 -0.00042 -0.00031 -0.00113 0.00107 0.00006 -0.00020 0.00021 0.00026 0.00012 0.00007 -0.00007 -0.00032 -0.00017 -0.00013 0.00002 0.00005 -0.00007 -0.00004 -0.00017 -0.00029 -0.00026 -0.00011 -0.00010 0.00002 0.00002 0.00014 0.00006 -0.00002 -0.00010 -0.00009 0.00003 -0.00010 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00025 0.00013 0.00008 -0.00004 -0.00018 -0.00015 0.00001 0.00004 0.00000 -0.00004 0.00007 0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00006 0.00003 -0.00024 0.00020 -0.00023 0.00021 2.66693 1.88037 2.38244 2.64117 2.68580 2.77063 2.73506 2.67470 2.70620 2.69111 2.66760 2.72738 2.05761 2.66005 2.06919 2.08780 2.08791 2.07898 2.65313 2.07000 2.59753 2.07720 2.70295 2.07053 2.06989 2.77273 2.06626 1.89256 1.89887 2.19679 2.18753 1.88234 2.27682 2.12402 1.86902 2.08256 2.33160 1.89096 2.11663 2.27560 1.88359 2.21135 2.18825 2.05243 2.13166 2.09910 1.94163 1.94206 1.90575 1.89969 1.88637 1.88671 2.07517 2.10052 2.10750 2.20124 2.06029 2.02166 2.12113 2.08159 2.08047 2.11107 2.09374 2.07837 2.09509 2.14450 2.04360 2.11833 1.93872 2.22613 -0.00015 -3.14141 0.00042 -3.14122 3.14135 -0.00029 -0.00045 3.14109 -3.14139 0.00015 2.08732 -2.07439 0.00681 -1.05503 1.06644 -3.13555 -0.00023 3.14141 3.14140 -0.00014 -3.14139 0.00038 0.00015 -3.14127 -0.00004 -3.14150 3.14149 0.00003 0.00004 -3.14157 -3.14149 0.00008 0.00030 -3.14142 -3.14123 0.00023 3.14110 -0.00064 -0.00056 3.14088 -0.00007 -3.14159 3.14136 -0.00016 0.00004 3.14159 -3.14153 0.00001 3.14153 -0.00009 0.00009 -3.14153 -0.00003 -3.14158 3.14149 -0.00005 3.14142 0.00018 -0.00015 -3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000070 0.004413 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.102489e-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 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 26 15 4 6 9 5 8 7 10 7 11 16 12 17 18 19 20 13 21 14 22 13 23 24 15 25 1.4116 0.995 1.2608 1.3978 1.4212 1.4661 1.4471 1.4153 1.4323 1.4241 1.4116 1.4432 1.0889 1.4078 1.095 1.1048 1.1048 1.1001 1.4041 1.0954 1.3744 1.0992 1.4303 1.0957 1.0954 1.4672 1.0935 -DE/DX = -0.0003|-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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 15 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 3 3 3 18 18 19 5 5 13 6 6 14 8 8 13 10 10 12 11 11 15 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 6 9 9 5 8 8 7 10 10 7 11 11 6 16 16 12 17 17 18 19 20 19 20 20 13 21 21 14 22 22 13 23 23 12 24 24 15 25 25 2 14 14 108.3433 108.8047 125.8588 125.3365 107.8487 130.4406 121.7107 107.087 119.3215 133.5915 108.3344 121.2569 130.4087 107.9251 126.698 125.3769 117.5932 122.152 120.2548 111.2446 111.2719 109.1833 108.8507 108.0828 108.1031 118.8929 120.3599 120.7472 126.1298 118.0729 115.7973 121.5224 119.2765 119.201 120.9593 119.9701 119.0706 119.9981 122.8947 117.1072 121.4362 111.0192 127.5446 -DE/DX = 0.0003|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 26 26 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 8 8 3 3 5 5 4 4 10 10 4 4 7 7 3 3 11 11 3 3 7 7 4 4 17 17 5 5 21 21 6 6 22 22 8 8 23 23 11 11 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 15 15 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 2 14 5 8 5 8 7 11 7 11 18 19 20 18 19 20 7 10 7 10 12 17 12 17 6 16 6 16 13 21 13 21 5 16 5 16 14 22 14 22 13 23 13 23 12 24 12 24 15 25 15 25 10 24 10 24 1 2 1 0.0031 -180.0016 0.009 -179.9858 179.9822 -0.0126 -0.0075 179.9807 -179.9809 0.0073 119.5921 -118.8499 0.3921 -60.4391 61.119 -179.6391 -0.0072 179.995 179.9882 -0.0096 -179.996 0.0182 0.0098 -179.976 0.0026 -179.9968 179.9999 0.0005 0.0027 -179.998 -179.9944 0.0049 0.0029 -179.9977 -179.9839 0.0156 179.9821 -0.0283 -0.0326 179.957 -0.0035 -179.9975 179.9825 -0.0114 0.0034 179.9991 -179.9959 -0.0002 179.9962 -0.0042 0.0065 -179.994 -0.003 -179.9988 179.9909 -0.0048 180.0039 -0.0012 0.0043 -DE/DX = 0.0|-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 0 0 190.13389999999993 AuxInfo=1/0/N:9,13,12,10,8,11,14,7,5,6,4,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:26OO1NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s5;s6;s8;s10s12;s11;s1s2s14;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237920 0.000000 6.078052 5.310364 0.000000 7.074435 6.580593 1.398037 0.000000 6.647720 6.624922 2.288444 1.439300 0.000000 4.793927 4.393328 1.421531 2.290488 2.285840 0.000000 5.229374 5.369732 2.286912 2.310834 1.428241 1.397121 0.000000 8.477229 7.868693 2.560709 1.416000 2.491093 3.684065 3.660169 0.000000 6.569203 5.304859 1.466418 2.550466 3.714125 2.567787 3.704019 3.187691 0.000000 7.775635 7.959305 3.617904 2.460389 1.413442 3.683111 2.610214 2.868246 4.970248 0.000000 3.593713 2.945893 2.513971 3.671299 3.705859 1.447798 2.569862 5.015107 3.048644 5.076535 0.000000 9.328412 8.964623 3.741856 2.387990 2.802098 4.621798 4.201470 1.378738 4.547249 2.444939 6.040443 0.000000 9.022689 9.007455 4.156319 2.781026 2.404194 4.624877 3.795752 2.449946 5.285306 1.379000 6.069204 1.425509 0.000000 2.335295 2.435585 3.755383 4.747190 4.439798 2.460865 3.073560 6.144924 4.393584 5.682222 1.344992 7.035364 6.842622 0.000000 1.379041 1.212522 4.953962 6.083253 5.889412 3.801615 4.538554 7.449135 5.283290 7.148221 2.441966 8.421027 8.293601 1.467131 0.000000 4.820818 5.409096 3.325648 3.347312 2.229646 2.209532 1.072413 4.645018 4.698770 3.027450 2.960328 5.016879 4.362380 2.980097 4.406197 0.000000 8.967334 8.100106 2.891065 2.180283 3.475049 4.223810 4.489651 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21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85944 0.94946 0.87951 1.02070 1.17827 1.26723 0.23277 0.39206 0.52518 1.13244 0.85926 0.97192 0.82842 1.24735 1.12921 1.03897 0.38917 0.26281 0.37488 1.15915 0.83105 0.81873 0.73431 0.97008 0.96320 1.15458 0.12537 0.08023 0.41973 1.17433 0.81389 0.76139 0.32394 0.86176 0.91052 0.82087 -0.03658 -0.05219 0.20471 1.17430 0.81389 0.75424 0.40482 0.92855 0.90153 0.80466 -0.13449 -0.17844 0.22400 1.17435 0.81408 0.76276 0.29835 0.88993 0.85454 0.84480 -0.14846 -0.14078 0.22110 1.17424 0.81402 0.74117 0.57373 0.90730 0.93971 0.81184 0.09296 0.19827 0.25674 1.17429 0.81411 0.74819 0.50285 0.90871 0.94439 0.79930 0.03624 0.16861 0.25701 1.17421 0.81438 0.73128 0.72498 0.96220 0.77483 0.96247 0.21822 0.09298 0.20977 1.17434 0.81403 0.75153 0.53987 0.92270 0.94578 0.76557 0.07252 0.19157 0.24183 1.17438 0.81392 0.75778 0.54580 0.92269 0.96653 0.72986 0.02743 0.09713 0.22372 1.17438 0.81413 0.75495 0.52514 0.93960 0.91613 0.76216 0.10193 -0.01210 0.24642 1.17436 0.81414 0.75291 0.51428 0.93807 0.91418 0.77446 0.10052 0.01485 0.25217 1.17430 0.81405 0.74989 0.54280 0.88899 0.95539 0.80115 0.04418 0.10409 0.24201 1.17455 0.81391 0.80528 0.20547 0.91774 0.81863 0.74696 0.13658 0.07832 0.16721 0.52025 0.21444 0.52032 0.24629 0.50958 0.24291 0.50957 0.24279 0.50977 0.25111 0.51888 0.23508 0.51083 0.22091 0.51842 0.25375 0.51924 0.25236 0.51109 0.23255 0.47261 0.15090 -1.9574 0.9620 0.0016 2.1810 -85.9104 -76.8631 -92.0941 -7.9026 -0.0025 0.0106 -0.9545 8.0928 -7.1382 -7.9026 -0.0025 0.0106 -3.3440 9.4979 -0.8233 -28.3157 -47.8037 -0.2383 13.4142 2.3628 -0.1995 -0.0024 -4075.9301 -803.7552 -103.4232 -270.7605 0.3640 53.7254 0.0388 0.5876 -0.0589 -968.8908 -870.9014 -173.2813 0.0011 0.0575 13.3151 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 0 190.13389999999993 AuxInfo=1/0/N:9,13,12,10,8,11,14,7,5,6,4,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:26OO1NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s5;s6;s8;s10s12;s11;s1s2s14;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332061 0.000000 6.137987 5.222456 0.000000 7.174294 6.520031 1.397820 0.000000 6.806201 6.639839 2.299532 1.447063 0.000000 4.884780 4.371224 1.421219 2.292271 2.299697 0.000000 5.392314 5.418531 2.296664 2.315898 1.432282 1.411612 0.000000 8.566637 7.776527 2.554116 1.415301 2.500017 3.682878 3.666382 0.000000 6.565457 5.139469 1.466074 2.550334 3.724682 2.565046 3.713815 3.176620 0.000000 7.973657 8.004353 3.638128 2.477983 1.424099 3.708547 2.625318 2.888629 4.989159 0.000000 3.656412 2.928903 2.496215 3.661339 3.719183 1.443168 2.591630 4.997233 3.018224 5.104339 0.000000 9.481462 8.934435 3.766703 2.414657 2.828029 4.652251 4.230801 1.407754 4.566922 2.466462 6.060174 0.000000 9.224588 9.036303 4.188255 2.811339 2.435517 4.665894 3.832287 2.476495 5.311956 1.404077 6.107400 1.430309 0.000000 2.372988 2.448834 3.788381 4.803044 4.529698 2.512142 3.168810 6.193651 4.390173 5.793765 1.374434 7.130344 6.964972 0.000000 1.411587 1.260770 4.950005 6.107114 5.966105 3.832855 4.629039 7.457513 5.225262 7.254172 2.461364 8.485102 8.400239 1.467226 0.000000 5.004841 5.499838 3.346569 3.373701 2.258593 2.226711 1.088918 4.676224 4.716592 3.069036 2.985025 5.072961 4.427501 3.075419 4.516146 0.000000 9.045883 7.989018 2.907972 2.202660 3.502543 4.243551 4.517170 1.095041 2.996322 3.983499 5.398468 2.175843 3.466595 6.693375 7.838146 5.575134 0.000000 6.345249 4.773232 2.131589 3.272030 4.326984 2.907567 4.143410 3.927143 1.104770 5.617929 3.029733 5.289600 6.000398 4.323983 4.985021 5.063298 3.718925 0.000000 6.355908 4.784889 2.131974 3.268354 4.325402 2.912268 4.145616 3.920042 1.104832 5.614801 3.038921 5.282382 5.994891 4.333592 4.996039 5.066573 3.710158 1.797198 0.000000 7.663279 6.211549 2.102294 2.648073 4.038074 3.442863 4.380011 2.738477 1.100139 5.106451 4.089159 4.135130 5.130835 5.463591 6.325369 5.444559 2.216995 1.784747 1.785027 0.000000 8.019539 8.359643 4.491555 3.476659 2.192030 4.269367 2.966772 3.984057 5.907782 1.095438 5.557231 3.462618 2.178097 6.014852 7.478846 3.015958 5.078888 6.487333 6.485205 6.124378 0.000000 3.981120 2.553712 2.708993 4.063216 4.457798 2.187245 3.528386 5.252436 2.646672 5.878854 1.099207 6.467237 6.731887 2.100543 2.601590 4.051456 5.435546 2.471260 2.482417 3.743016 6.451975 0.000000 10.545530 9.909351 4.695955 3.411733 3.923514 5.689239 5.324931 2.165863 5.296395 3.447992 7.072966 1.095703 2.185301 8.185361 9.516372 6.165096 2.495333 6.006818 5.998394 4.679996 4.354117 7.403924 0.000000 10.140631 10.069956 5.282951 3.906364 3.433302 5.709115 4.769501 3.454948 6.395721 2.169775 7.144043 2.183616 1.095387 7.933450 9.384633 5.225550 4.351998 7.077921 7.072059 6.165389 2.511331 7.805426 2.497110 0.000000 2.495669 3.371435 4.237224 4.998733 4.403146 2.830083 2.971269 6.414005 5.106798 5.498973 2.171969 7.169027 6.785197 1.093540 2.193343 2.509776 7.062673 5.131248 5.139650 6.127226 5.525428 3.102627 8.255374 7.668691 0.000000 0.994973 2.385884 6.902079 8.013131 7.731153 5.722317 6.331495 9.385439 7.177312 8.930923 4.406271 10.357772 10.159550 3.228246 1.966358 5.987908 9.798408 6.884101 6.895195 8.276489 9.003792 4.536788 11.408585 11.093713 3.478472 0.000000 1.7197684 0.2592954 0.2256502 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= 167 167 168 168 168 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5662 LenP2D= 19188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.68D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.930893031648 -668.025867856120 -0.094974824472 -668.120094660820 -0.094226804701 -667.558281493370 0.561813167450 -668.163432306331 -0.605150812961 -668.210191174908 -0.046758868577 -668.215816025352 -0.005624850444 -668.216012811275 -0.000196785923 -668.216029869811 -0.000017058536 -668.216037519497 -0.000007649686 -668.216033384704 0.000004134793 -668.216033432626 -0.000000047923 -668.216033514230 -0.000000081603 -668.216033593587 -0.000000079358 -668.216033603264 -0.000000009676 -668.216033603433 -0.000000000169 -668.216033603481 -0.000000000048 -668.216033603487 -0.000000000006 -668.216033603 18 6.655309233003e+02 -3.331572363108e+03 1.110981765797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.70098275e-01 3.78471834e-01 6.44594376e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009876906 -0.033304299 0.000002427 0.021132345 0.071082043 -0.000020815 -0.001528247 0.002987693 0.000112027 0.002806620 0.001121041 -0.000018340 0.003904507 0.002547033 -0.000001351 0.003197878 0.008238647 -0.000025436 -0.009416454 0.000717807 -0.000001381 0.021557917 0.009563272 0.000006339 0.001892109 0.002225815 -0.000062010 0.012555164 -0.009520764 0.000002361 -0.026426526 0.018822867 0.000017292 -0.017891063 -0.009705115 0.000005010 -0.016548873 0.004155288 -0.000000676 0.020956419 -0.013334660 -0.000005763 -0.021314862 -0.044141421 0.000016342 0.006173051 -0.009965745 -0.000000042 -0.002718991 0.007011743 -0.000008005 -0.000138234 -0.000024144 -0.000325400 -0.000111260 0.000032348 0.000327169 0.000962036 -0.004102100 -0.000010910 -0.000922554 -0.005290641 0.000000481 0.003833336 -0.002786713 -0.000010268 -0.003318615 0.002395963 0.000000023 -0.003840515 -0.003210920 -0.000001445 -0.001440884 0.000505568 0.000001971 -0.003231210 0.003979394 0.000000399 0.071082043 0.012830231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -668.224346957899 -668.224448290713 -0.000101332813 -668.224395495426 0.000052795287 -668.224458395495 -0.000062900069 -668.224460885616 -0.000002490121 -668.224430884295 0.000030001322 -668.224430841490 0.000000042804 -668.224431007073 -0.000000165582 -668.224431059161 -0.000000052088 -668.224431075692 -0.000000016531 -668.224431076438 -0.000000000746 -668.224431076476 -0.000000000038 -668.224431076486 -0.000000000010 -668.224431076 13 6.649678043268e+02 -3.318161852904e+03 1.104589543141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 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 -18.800820 -18.753568 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1.13238 0.85936 0.95467 0.89472 1.00765 1.16109 1.26954 0.22731 0.40138 0.52608 1.13253 0.85918 0.97514 0.85365 1.26408 1.07152 1.03914 0.42838 0.25572 0.39001 1.15915 0.83105 0.81919 0.73295 0.96976 0.96450 1.15336 0.12916 0.08353 0.41869 1.17434 0.81390 0.76205 0.32392 0.85838 0.91201 0.81884 -0.04241 -0.05886 0.20432 1.17432 0.81392 0.75415 0.41314 0.92524 0.89640 0.80310 -0.13900 -0.17624 0.22522 1.17436 0.81408 0.76284 0.30611 0.89177 0.85013 0.84201 -0.14853 -0.14870 0.22113 1.17428 0.81404 0.74029 0.58994 0.90119 0.93222 0.80638 0.09142 0.19685 0.25700 1.17432 0.81414 0.74664 0.52271 0.90283 0.93567 0.79580 0.03319 0.16651 0.26137 1.17421 0.81437 0.73211 0.72446 0.96420 0.77335 0.96414 0.21207 0.09210 0.21098 1.17438 0.81406 0.75058 0.56050 0.91113 0.94034 0.76067 0.06683 0.18894 0.24603 1.17440 0.81393 0.75789 0.55901 0.91970 0.96437 0.72204 0.01551 0.10384 0.22715 1.17442 0.81415 0.75503 0.53824 0.93042 0.91074 0.75593 0.09986 -0.00538 0.25062 1.17440 0.81417 0.75291 0.52651 0.92969 0.90898 0.76907 0.10277 0.01282 0.25590 1.17433 0.81408 0.75005 0.54661 0.88307 0.94841 0.79662 0.03752 0.12009 0.24934 1.17465 0.81394 0.80419 0.24322 0.89467 0.81082 0.73317 0.12917 0.06656 0.18107 0.51271 0.22813 0.51558 0.25540 0.50970 0.24100 0.50967 0.24094 0.51207 0.24909 0.51529 0.24191 0.51065 0.21905 0.51565 0.25961 0.51569 0.25863 0.51096 0.23399 0.47487 0.14965 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.434195 -0.269353 -0.261348 0.233518 0.309748 0.434805 -0.503615 -0.353197 -0.661984 -0.413470 -0.257850 -0.224029 -0.247233 -0.320094 0.148533 0.259159 0.229013 0.249304 0.249381 0.238835 0.242799 0.270305 0.224743 0.225685 0.255054 0.375484 0.00000 -9.07919660e-01 3.43674661e-01 2.54552478e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3077 0.8735 0.0006 2.4675 -86.1074 -77.7610 -92.5664 -7.1075 -0.0043 0.0081 -0.6291 7.7173 -7.0881 -7.1075 -0.0043 0.0081 -5.8812 6.8346 -0.8400 -33.9241 -40.5606 -0.2458 13.3830 2.6003 -0.2151 -0.0079 -4121.8703 -797.7421 -104.4547 -226.3169 0.3035 39.6497 0.0177 0.6006 -0.0589 -1012.2948 -894.5164 -172.7335 0.0065 0.0554 8.7266 0 -668.2244311 9.449E-9 1.138E-4 -0.4677465,5.7375968,-5.2698503,-5.2842843,-0.0031961,0.0060469 C01 [X(C12H11N1O2)] -0.9079197 0.3436747 0.0002546 @ -0.000041602 0.000548747 0.000003560 0.000099647 -0.000142420 0.000004674 -0.000186624 -0.000068687 0.000016491 0.000241469 0.000277955 -0.000011019 0.000162834 -0.000256109 0.000001124 -0.000120218 0.000082847 -0.000016776 -0.000094790 -0.000078693 0.000007378 -0.000260040 -0.000016074 -0.000003153 -0.000026214 0.000009354 0.000004421 -0.000093394 0.000044570 0.000001058 0.000051027 -0.000052117 -0.000001432 0.000127700 0.000062360 0.000000312 0.000022059 -0.000074660 -0.000000625 -0.000007995 0.000037016 0.000004135 -0.000082383 -0.000440885 -0.000012541 -0.000018858 0.000047689 0.000000467 0.000048460 -0.000043092 0.000002104 0.000018955 0.000015835 0.000017449 0.000019103 0.000012003 -0.000017313 0.000001200 0.000018303 -0.000001992 0.000018519 0.000026916 -0.000000237 -0.000083923 0.000025790 0.000000213 0.000023418 0.000005786 0.000000952 0.000041349 -0.000003824 0.000000081 0.000003333 0.000077470 0.000000708 0.000136967 -0.000116079 -0.000000039 190.13389999999993 AuxInfo=1/0/N:9,13,12,10,8,11,14,7,5,6,4,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:26OO1NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s5;s6;s8;s10s12;s11;s1s2s14;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000282377 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:9,13,12,10,8,11,14,7,5,6,4,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:26OO1NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s5;s6;s8;s10s12;s11;s1s2s14;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14690.inp" -scrdir="/scratch/" chk=000282377-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 000282377 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000546 0.000114 0.013011 0.002610 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.196576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.3800650065 172 404 172 53 53 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 26 26 26 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 0 190.13389999999993 AuxInfo=1/0/N:9,13,12,10,8,11,14,7,5,6,4,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:26OO1NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s5;s6;s8;s10s12;s11;s1s2s14;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332061 0.000000 6.137987 5.222456 0.000000 7.174295 6.520031 1.397820 0.000000 6.806201 6.639838 2.299532 1.447064 0.000000 4.884779 4.371224 1.421219 2.292272 2.299698 0.000000 5.392314 5.418531 2.296663 2.315898 1.432281 1.411612 0.000000 8.566638 7.776526 2.554117 1.415301 2.500017 3.682879 3.666382 0.000000 6.565457 5.139469 1.466074 2.550333 3.724682 2.565047 3.713814 3.176620 0.000000 7.973658 8.004353 3.638128 2.477984 1.424099 3.708548 2.625318 2.888629 4.989158 0.000000 3.656413 2.928903 2.496215 3.661339 3.719182 1.443168 2.591630 4.997233 3.018224 5.104340 0.000000 9.481462 8.934434 3.766703 2.414657 2.828029 4.652251 4.230801 1.407754 4.566921 2.466462 6.060174 0.000000 9.224589 9.036303 4.188255 2.811340 2.435518 4.665894 3.832287 2.476496 5.311956 1.404077 6.107400 1.430310 0.000000 2.372988 2.448834 3.788381 4.803044 4.529699 2.512142 3.168810 6.193651 4.390173 5.793766 1.374434 7.130344 6.964973 0.000000 1.411587 1.260770 4.950005 6.107114 5.966105 3.832855 4.629040 7.457513 5.225263 7.254172 2.461364 8.485102 8.400239 1.467226 0.000000 5.004842 5.499838 3.346568 3.373701 2.258592 2.226711 1.088918 4.676224 4.716592 3.069035 2.985026 5.072960 4.427501 3.075420 4.516146 0.000000 9.045884 7.989018 2.907972 2.202660 3.502544 4.243551 4.517169 1.095041 2.996321 3.983500 5.398468 2.175843 3.466596 6.693375 7.838147 5.575134 0.000000 6.345249 4.773232 2.131589 3.272029 4.326984 2.907567 4.143410 3.927143 1.104771 5.617929 3.029732 5.289599 6.000398 4.323983 4.985021 5.063298 3.718924 0.000000 6.355908 4.784889 2.131974 3.268354 4.325402 2.912269 4.145615 3.920043 1.104832 5.614801 3.038921 5.282382 5.994892 4.333592 4.996039 5.066573 3.710158 1.797198 0.000000 7.663279 6.211549 2.102295 2.648072 4.038074 3.442863 4.380011 2.738477 1.100138 5.106451 4.089159 4.135130 5.130835 5.463591 6.325369 5.444558 2.216995 1.784747 1.785027 0.000000 8.019539 8.359642 4.491554 3.476659 2.192031 4.269367 2.966772 3.984058 5.907782 1.095439 5.557231 3.462618 2.178098 6.014852 7.478846 3.015957 5.078888 6.487333 6.485205 6.124378 0.000000 3.981121 2.553712 2.708992 4.063216 4.457798 2.187244 3.528385 5.252436 2.646672 5.878854 1.099206 6.467236 6.731887 2.100542 2.601590 4.051456 5.435546 2.471260 2.482416 3.743015 6.451975 0.000000 10.545531 9.909351 4.695956 3.411733 3.923515 5.689240 5.324932 2.165863 5.296395 3.447992 7.072966 1.095704 2.185302 8.185362 9.516372 6.165096 2.495334 6.006819 5.998395 4.679996 4.354118 7.403924 0.000000 10.140632 10.069956 5.282951 3.906365 3.433302 5.709115 4.769501 3.454949 6.395721 2.169775 7.144044 2.183616 1.095387 7.933451 9.384633 5.225550 4.351999 7.077921 7.072060 6.165389 2.511332 7.805426 2.497111 0.000000 2.495670 3.371435 4.237223 4.998732 4.403145 2.830082 2.971269 6.414004 5.106798 5.498973 2.171968 7.169026 6.785197 1.093540 2.193343 2.509776 7.062672 5.131248 5.139650 6.127225 5.525428 3.102626 8.255374 7.668691 0.000000 0.994973 2.385884 6.902079 8.013132 7.731153 5.722317 6.331495 9.385440 7.177312 8.930923 4.406271 10.357772 10.159551 3.228247 1.966358 5.987908 9.798408 6.884102 6.895195 8.276489 9.003792 4.536789 11.408586 11.093714 3.478473 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:9,13,12,10,8,11,14,7,5,6,4,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:26OO1NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s5;s6;s8;s10s12;s11;s1s2s14;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7197685 0.2592953 0.2256502 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= 6328 NPrTT= 32733 LenC2= 5662 LenP2D= 19188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.68D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.950886750522 -668.036853833137 -0.085967082614 -668.103175241615 -0.066321408478 -667.609877230654 0.493298010960 -668.182607694541 -0.572730463886 -668.218391014189 -0.035783319648 -668.224123301967 -0.005732287779 -668.224436417246 -0.000313115278 -668.224472932749 -0.000036515504 -668.224478396053 -0.000005463304 -668.224431333842 0.000047062212 -668.224431182758 0.000000151084 -668.224431509806 -0.000000327048 -668.224431545230 -0.000000035424 -668.224431571620 -0.000000026390 -668.224431572359 -0.000000000740 -668.224431572376 -0.000000000017 -668.224431572387 -0.000000000011 -668.224431572 18 6.649677883238e+02 -3.318161811961e+03 1.104589527059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281460. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 1.57D+03 2.86D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 2.41D+02 3.78D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 1.61D+00 1.70D-01. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 1.15D-03 4.32D-03. 59 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 1.75D-07 3.82D-05. 11 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 8.99D-12 4.91D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 2.61D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 384 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.221 -4.771 144.822 0.005 0.020 60.917 715.583 -25.531 323.053 0.014 0.039 91.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1173.700S 2018-04-24T23:03:24.000+02:00 -18.80082 -18.75357 -14.06143 -10.02781 -9.95465 -9.95116 -9.95025 -9.93563 -9.91970 -9.91648 -9.91590 -9.91272 -9.91131 -9.90852 -9.90678 -1.00236 -0.92191 -0.91737 -0.77831 -0.75283 -0.72909 -0.68862 -0.66941 -0.63909 -0.61464 -0.56367 -0.54308 -0.52888 -0.49558 -0.48020 -0.46944 -0.43664 -0.42954 -0.41764 -0.41271 -0.40359 -0.39478 -0.38571 -0.38409 -0.37530 -0.36211 -0.35775 -0.34854 -0.32758 -0.32129 -0.31070 -0.30698 -0.27280 -0.26267 -0.25242 -0.22638 -0.20403 -0.18849 -0.10679 -0.03911 -0.01891 0.00542 0.04786 0.06024 0.06418 0.07963 0.09226 0.09917 0.10659 0.10794 0.11495 0.12789 0.12849 0.15305 0.15656 0.15852 0.17177 0.17741 0.18698 0.20685 0.20721 0.22412 0.23046 0.23387 0.24052 0.25736 0.26358 0.26711 0.27796 0.29132 0.29947 0.30139 0.30789 0.32106 0.33715 0.34432 0.34849 0.35727 0.35746 0.36838 0.36998 0.38055 0.38061 0.38803 0.40023 0.40369 0.40819 0.42079 0.42868 0.44456 0.44521 0.45481 0.46623 0.48156 0.48723 0.49728 0.52304 0.53352 0.55249 0.58560 0.59890 0.60811 0.62955 0.63398 0.65333 0.65511 0.66136 0.69097 0.70908 0.72790 0.75198 0.76348 0.78043 0.80259 0.82061 0.86412 0.88638 0.91491 0.92253 0.93693 0.95901 0.96255 0.97849 1.01222 1.01719 1.04831 1.05060 1.07348 1.08303 1.11726 1.13412 1.16655 1.21795 1.22982 1.27777 1.30338 1.33822 1.39191 1.45152 1.52636 1.57023 1.72136 22.25848 22.42140 22.46090 22.51521 22.55247 22.57127 22.61132 22.64421 22.67334 22.71437 22.74687 22.78072 31.53176 41.46276 41.54545 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.434194 -0.269353 -0.261370 0.233560 0.309701 0.434885 -0.503623 -0.353202 -0.661984 -0.413483 -0.257884 -0.224030 -0.247228 -0.320092 0.148531 0.259159 0.229014 0.249306 0.249383 0.238838 0.242797 0.270309 0.224741 0.225682 0.255053 0.375482 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.058711 -0.269353 -0.261370 0.233560 0.309701 0.434885 -0.244465 -0.124188 0.075543 -0.170685 0.012425 0.000711 -0.021546 -0.065039 0.148531 0.00000 9.13985703e-01 3.27191950e-01 -5.28528382e-05 3.30220576e+02 -4.77096729e+00 1.44821928e+02 4.71279231e-03 2.00478636e-02 6.09174434e+01 -5.7536 -2.6822 -0.0005 0.0004 0.0005 6.2872 40.9251 49.0380 61.9541 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 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 40.7320 49.0251 61.9506 71.5221 129.0828 151.9403 201.3114 212.9006 259.6179 267.7851 286.0530 348.8644 444.3304 445.6450 504.9199 549.2121 565.9749 568.0604 575.9001 600.0992 631.1209 677.3758 700.1356 741.1036 742.6525 755.2959 815.0882 855.8375 858.9410 874.8785 897.7299 937.7581 941.3827 975.8071 998.5059 1011.3010 1048.8684 1095.0628 1115.1056 1131.2206 1144.4462 1169.5278 1178.3119 1221.7032 1241.3992 1293.0349 1319.9749 1336.5099 1356.1204 1388.6074 1413.6157 1439.2418 1470.4064 1476.0492 1476.7154 1495.4391 1532.5948 1576.4823 1619.6787 1623.3862 1645.4212 2989.9666 3069.3196 3109.8819 3121.2847 3128.5177 3137.4278 3150.4958 3166.3373 3169.4257 3217.4371 3527.2741 2.0648 2.9294 2.1520 5.8302 3.0807 3.9205 7.7670 3.1560 4.8604 3.8514 3.6665 3.4452 4.6013 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