Gaussian 09 GINC-KIMIK2105 CBGUSER 000156358 EM64L-G09RevD.01 31-Aug-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 196.11859999999996 0 1 AuxInfo=1/0/N:14,13,12,11,10,7,8,6,15,9,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25O1OO1NNC3CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4;s5s6;s1s4s5;s7;s6;s8;s11;s12s13;s2s3s10;s7;s7;s10;s10;s5;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16317.inp" -scrdir="/scratch/" chk=000156358.chk nprocshared=8 mem=21GB #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 000156358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 9 15 25 15 6 7 9 8 9 20 8 11 10 16 17 12 15 18 19 13 21 14 22 14 23 24 1.2231 1.3591 0.981 1.223 1.4035 1.4402 1.4237 1.395 1.424 1.0126 1.3937 1.3792 1.5231 1.0958 1.0971 1.3773 1.5133 1.096 1.0963 1.3989 1.0834 1.3974 1.0834 1.4109 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 9 4 4 8 4 4 4 10 10 16 5 5 6 1 1 4 7 7 7 15 15 18 6 6 13 8 8 14 11 11 14 12 12 13 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 7 9 9 9 20 20 8 11 11 10 16 17 16 17 17 6 12 12 4 5 5 15 18 19 18 19 19 13 21 21 14 22 22 14 23 23 13 24 24 3 10 10 111.8607 125.5455 108.9047 125.5498 108.8489 124.8898 126.2613 107.8859 130.5899 121.5242 112.0765 109.7042 107.7891 111.3659 108.9791 106.7143 108.6252 128.9496 122.4252 127.8281 126.4366 105.7354 112.969 109.881 109.6457 107.9116 108.0453 108.2585 117.1057 122.3775 120.5166 116.8363 122.06 121.1038 121.1051 119.5828 119.3121 121.0035 119.6532 119.3433 123.045 111.3589 125.5952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 7 7 9 9 6 6 6 9 9 9 6 6 7 7 9 9 20 20 8 8 20 20 4 4 11 11 4 4 8 8 4 4 4 16 16 16 17 17 17 5 5 6 6 7 7 18 18 19 19 6 6 21 21 8 8 22 22 11 11 23 23 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 3 10 8 11 8 11 10 16 17 10 16 17 1 5 1 5 6 12 6 12 1 4 1 4 5 12 5 12 13 21 13 21 15 18 19 15 18 19 15 18 19 14 22 14 22 2 3 2 3 2 3 14 23 14 23 13 24 13 24 12 24 12 24 -0.1313 -179.7931 179.9886 -0.0173 -0.0092 179.9849 -90.002 34.2512 150.0834 89.9954 -145.7514 -29.9192 -179.9729 0.0035 0.0294 -179.9943 -0.0093 -179.9837 179.9869 0.0124 179.9803 0.0035 -0.0158 -179.9926 0.0114 179.9878 -179.9834 -0.007 -179.9975 0.1813 -0.004 -179.8252 -179.1822 60.2558 -58.6155 57.4949 -63.0671 178.0616 -59.9647 179.4733 60.602 179.9888 -0.028 0.0176 -179.9993 177.4614 -2.19 -60.8599 119.4886 55.9863 -123.6651 0.0037 -179.9557 179.8284 -0.131 -0.0176 179.9795 179.9991 -0.0038 0.0074 -179.9897 179.9669 -0.0302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5551 LenP2D= 19054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.35D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00211 0.01086 0.01286 0.01434 0.01580 0.01954 0.01998 0.02009 0.02049 0.02062 0.02125 0.02220 0.02241 0.02258 0.02276 0.03708 0.03893 0.04404 0.04626 0.05319 0.05420 0.09300 0.09526 0.12636 0.13103 0.14160 0.15999 0.16004 0.16018 0.16056 0.16093 0.21892 0.22036 0.22079 0.22661 0.23436 0.24431 0.24607 0.24782 0.25028 0.25655 0.27822 0.30173 0.30706 0.34008 0.34073 0.34157 0.34215 0.35149 0.35177 0.35590 0.35798 0.36372 0.39105 0.39827 0.41580 0.42952 0.43309 0.45126 0.45521 0.47228 0.47372 0.48352 0.48708 0.51087 0.52189 0.87880 0.94067 RFO step: Lambda=-3.08382987D-08. 1 2 0.00056447 0.00000026 0.00000025 0.00000015 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 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 D61 D62 D63 2.38024 2.64572 1.88250 2.36487 2.66297 2.76413 2.68526 2.65901 2.67222 1.92205 2.70331 2.65667 2.92249 2.08527 2.08484 2.65370 2.86285 2.09351 2.08575 2.67943 2.06869 2.68026 2.06883 2.67800 2.06930 2.06921 1.90875 2.21957 1.92795 2.13512 1.94133 2.21797 2.12388 1.87018 2.29820 2.11476 1.94985 1.91480 1.87535 1.92699 1.91486 1.87998 1.85792 2.30812 2.11714 2.21795 2.23791 1.82732 1.94809 1.92966 1.93632 1.88146 1.90713 1.85818 2.05143 2.12311 2.10864 2.05124 2.12159 2.11035 2.11622 2.08100 2.08596 2.11557 2.08131 2.08630 2.13253 1.94034 2.21022 -0.00493 3.12284 3.11745 -0.03372 0.01086 -3.14031 -1.47367 0.66924 2.70840 1.62912 -2.51116 -0.47200 3.12967 -0.01141 0.02108 -3.12000 -0.00141 3.14093 3.13956 -0.00129 -3.13330 0.00778 0.00888 -3.13323 -0.00569 3.13526 -3.13893 0.00203 -3.13243 0.00369 -0.00152 3.13460 2.99672 0.90251 -1.15497 0.86078 -1.23343 2.99227 -1.20862 2.98036 0.92288 3.13998 0.00010 -0.00078 -3.14067 2.89899 -0.25718 -1.26186 1.86516 0.75079 -2.40539 -0.00012 3.14082 -3.13629 0.00465 -0.00087 -3.14142 3.13903 -0.00152 0.00134 -3.14129 -3.13959 0.00095 -0.00002 0.00008 0.00000 -0.00009 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 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 -0.00002 0.00001 -0.00002 -0.00005 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00004 -0.00007 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00011 -0.00001 0.00002 0.00013 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00006 -0.00014 0.00011 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00010 0.00012 0.00012 0.00017 -0.00007 -0.00001 -0.00057 -0.00049 -0.00052 -0.00037 -0.00028 -0.00031 -0.00005 0.00009 -0.00023 -0.00008 0.00005 0.00001 0.00006 0.00002 0.00006 -0.00009 0.00005 -0.00010 0.00001 0.00005 -0.00004 0.00000 -0.00004 -0.00004 0.00002 0.00002 0.00075 0.00056 0.00063 0.00074 0.00055 0.00063 0.00070 0.00051 0.00058 0.00002 0.00004 -0.00002 -0.00001 0.00148 0.00149 0.00164 0.00165 0.00166 0.00167 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00016 0.00002 -0.00005 0.00001 0.00008 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00008 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00005 0.00001 0.00001 0.00000 0.00001 0.00006 0.00006 0.00000 -0.00006 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00012 -0.00007 -0.00014 0.00001 0.00008 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00006 -0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00005 0.00003 0.00002 0.00000 0.00005 0.00013 0.00019 -0.00014 -0.00008 0.00003 0.00003 0.00001 0.00033 0.00033 0.00032 0.00009 0.00016 -0.00017 -0.00010 0.00004 0.00003 0.00004 0.00003 -0.00005 -0.00012 -0.00004 -0.00012 0.00006 0.00007 0.00001 0.00002 -0.00011 -0.00008 -0.00004 -0.00001 0.00000 -0.00004 0.00009 0.00005 0.00001 0.00014 0.00003 -0.00002 0.00012 0.00003 -0.00001 0.00002 -0.00002 -0.00059 -0.00055 -0.00061 -0.00056 -0.00055 -0.00051 0.00003 0.00005 0.00000 0.00002 -0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00017 0.00000 -0.00010 0.00001 0.00008 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00004 0.00005 -0.00003 0.00002 -0.00005 -0.00008 -0.00002 0.00001 0.00003 0.00001 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00011 -0.00001 -0.00009 -0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00000 -0.00010 -0.00005 0.00003 0.00014 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00013 -0.00001 -0.00028 0.00012 0.00006 -0.00002 0.00004 0.00001 -0.00004 0.00003 0.00006 -0.00009 -0.00004 0.00000 0.00004 -0.00002 -0.00004 0.00005 -0.00003 0.00001 0.00002 0.00011 0.00016 0.00025 0.00036 -0.00021 -0.00009 -0.00054 -0.00047 -0.00050 -0.00003 0.00004 0.00001 0.00003 0.00026 -0.00040 -0.00018 0.00009 0.00004 0.00009 0.00004 0.00002 -0.00021 0.00001 -0.00021 0.00007 0.00012 -0.00003 0.00002 -0.00015 -0.00012 -0.00002 0.00000 0.00075 0.00052 0.00073 0.00079 0.00055 0.00076 0.00073 0.00049 0.00070 0.00005 0.00003 0.00000 -0.00002 0.00088 0.00094 0.00103 0.00109 0.00111 0.00117 0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 2.38022 2.64590 1.88249 2.36477 2.66298 2.76421 2.68525 2.65903 2.67225 1.92204 2.70329 2.65663 2.92254 2.08523 2.08486 2.65366 2.86277 2.09349 2.08576 2.67946 2.06870 2.68031 2.06884 2.67800 2.06929 2.06920 1.90879 2.21968 1.92794 2.13503 1.94131 2.21802 2.12385 1.87020 2.29819 2.11476 1.94975 1.91475 1.87538 1.92713 1.91487 1.87996 1.85793 2.30812 2.11714 2.21796 2.23789 1.82733 1.94822 1.92965 1.93604 1.88158 1.90719 1.85816 2.05147 2.12311 2.10859 2.05126 2.12165 2.11027 2.11618 2.08100 2.08600 2.11556 2.08127 2.08636 2.13250 1.94035 2.21024 -0.00483 3.12300 3.11770 -0.03335 0.01065 -3.14041 -1.47421 0.66877 2.70789 1.62908 -2.51112 -0.47200 3.12970 -0.01116 0.02067 -3.12018 -0.00132 3.14096 3.13965 -0.00125 -3.13328 0.00757 0.00889 -3.13344 -0.00562 3.13538 -3.13895 0.00204 -3.13257 0.00357 -0.00154 3.13460 2.99747 0.90303 -1.15425 0.86157 -1.23287 2.99303 -1.20789 2.98086 0.92358 3.14004 0.00013 -0.00078 -3.14069 2.89987 -0.25624 -1.26082 1.86625 0.75189 -2.40422 -0.00011 3.14085 -3.13630 0.00466 -0.00087 -3.14144 3.13904 -0.00153 0.00135 -3.14127 -3.13961 0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000013 0.003666 0.000564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.308705e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 9 15 25 15 6 7 9 8 9 20 8 11 10 16 17 12 15 18 19 13 21 14 22 14 23 24 1.2596 1.4001 0.9962 1.2514 1.4092 1.4627 1.421 1.4071 1.4141 1.0171 1.4305 1.4058 1.5465 1.1035 1.1032 1.4043 1.515 1.1078 1.1037 1.4179 1.0947 1.4183 1.0948 1.4171 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 15 6 6 7 8 8 9 4 4 8 4 4 4 10 10 16 5 5 6 1 1 4 7 7 7 15 15 18 6 6 13 8 8 14 11 11 14 12 12 13 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 7 9 9 9 20 20 8 11 11 10 16 17 16 17 17 6 12 12 4 5 5 15 18 19 18 19 19 13 21 21 14 22 22 14 23 23 13 24 24 3 10 10 109.3631 127.172 110.4635 122.3335 111.23 127.0805 121.6895 107.1536 131.6772 121.1671 111.7181 109.71 107.4498 110.4084 109.7136 107.7151 106.4511 132.2454 121.3035 127.0794 128.223 104.6976 111.6174 110.5613 110.9432 107.7997 109.2705 106.4658 117.5382 121.645 120.8161 117.5272 121.5584 120.9143 121.2505 119.2328 119.5168 121.2135 119.25 119.5364 122.1848 111.1735 126.6363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 25 25 7 7 9 9 6 6 6 9 9 9 6 6 7 7 9 9 20 20 8 8 20 20 4 4 11 11 4 4 8 8 4 4 4 16 16 16 17 17 17 5 5 6 6 7 7 18 18 19 19 6 6 21 21 8 8 22 22 11 11 23 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 15 15 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 3 10 8 11 8 11 10 16 17 10 16 17 1 5 1 5 6 12 6 12 1 4 1 4 5 12 5 12 13 21 13 21 15 18 19 15 18 19 15 18 19 14 22 14 22 2 3 2 3 2 3 14 23 14 23 13 24 13 24 12 24 12 -0.2826 178.9253 178.6167 -1.9318 0.6219 -179.9266 -84.435 38.3446 155.1796 93.3415 -143.8789 -27.0439 179.3166 -0.654 1.2076 -178.763 -0.0805 179.9618 179.8836 -0.0741 -179.5246 0.4455 0.509 -179.5208 -0.3261 179.6373 -179.8472 0.1161 -179.4748 0.2117 -0.0873 179.5991 171.6994 51.7103 -66.1751 49.3188 -70.6703 171.4444 -69.2486 170.7623 52.877 179.9078 0.0055 -0.0447 -179.947 166.0999 -14.7355 -72.299 106.8656 43.017 -137.8184 -0.0069 179.9557 -179.6961 0.2666 -0.0497 -179.99 179.8533 -0.087 0.0771 -179.9828 -179.8855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:14,13,12,11,10,7,8,6,15,9,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25O1OO1NNC3CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4;s5s6;s1s4s5;s7;s6;s8;s11;s12s13;s2s3s10;s7;s7;s10;s10;s5;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.698151 0.000000 5.294762 2.270605 0.000000 2.378785 4.830853 4.277346 0.000000 2.364876 6.762273 6.472367 2.270267 0.000000 3.488662 5.657464 5.215253 1.403481 2.264958 0.000000 3.018172 3.726795 2.849251 1.440246 3.670372 2.528695 0.000000 3.474901 6.760900 6.453058 2.261310 1.394961 1.393669 3.655589 0.000000 1.223107 5.640109 5.231740 1.423654 1.423991 2.300277 2.546637 2.292854 0.000000 3.691376 2.373851 2.437300 2.458299 4.463355 3.361175 1.523139 4.448167 3.376642 0.000000 4.811314 5.829918 5.366594 2.528051 3.576780 1.379249 3.140631 2.419656 3.655376 3.793334 0.000000 4.783456 7.873549 7.636751 3.579234 2.501656 2.428494 4.909538 1.377265 3.640476 5.633512 2.853339 0.000000 5.826482 7.078872 6.731531 3.731597 4.121624 2.370148 4.521050 2.745939 4.612137 5.116153 1.398930 2.444227 0.000000 5.815469 7.997573 7.740388 4.135600 3.709514 2.756293 5.242611 2.363736 4.606739 5.895438 2.446787 1.397395 1.410854 0.000000 4.840104 1.359057 1.223045 3.806615 5.907640 4.717935 2.531586 5.894846 4.723068 1.513288 4.940038 7.066195 6.278717 7.214438 0.000000 3.962515 4.058459 2.785708 2.083136 4.300099 2.704581 1.095841 3.998312 3.367154 2.176468 2.873260 5.099011 4.248315 5.179391 2.787351 0.000000 2.716338 4.007600 2.813037 2.059921 3.983750 3.343359 1.097052 4.274572 2.666789 2.147172 4.104905 5.596461 5.458535 6.079022 2.770151 1.759515 0.000000 4.342061 2.627688 3.108513 2.723676 4.588989 3.175564 2.157909 4.294507 3.781182 1.096005 3.316697 5.301549 4.520989 5.375987 2.124018 2.533453 3.057995 0.000000 3.234687 2.593272 3.130992 2.707718 4.296433 3.743277 2.155163 4.560666 3.170582 1.096333 4.438788 5.792065 5.687307 6.260589 2.125991 3.076088 2.479223 1.776541 0.000000 2.754440 7.602384 7.380628 3.253484 1.012573 3.237385 4.617672 2.141756 2.181451 5.360490 4.495866 2.850118 4.865076 4.206562 6.799520 5.284577 4.823005 5.506605 5.066744 0.000000 5.255199 5.262156 4.684010 2.876520 4.426597 2.162502 2.964403 3.412954 4.212208 3.482820 1.083392 3.936688 2.161005 3.428782 4.364581 2.415968 3.963752 2.967910 4.334318 5.397162 0.000000 5.198785 8.767887 8.589434 4.416304 2.834153 3.416860 5.810668 2.157443 4.178978 6.525003 3.936705 1.083367 3.430597 2.165761 7.992140 6.082224 6.408153 6.233593 6.561615 2.790568 5.020054 0.000000 6.847145 7.504320 7.158466 4.657057 5.207845 3.361129 5.252139 3.832889 5.644415 5.750918 2.154184 3.419787 1.087145 2.161988 6.761153 4.818460 6.223115 5.056950 6.424659 5.947105 2.485797 4.318158 0.000000 6.830407 8.978840 8.767047 5.221422 4.632064 3.843119 6.320207 3.355988 5.636406 6.937574 3.422205 2.153474 2.162240 1.087042 8.238163 6.214366 7.161405 6.357796 7.300302 4.988248 4.314436 2.494923 2.475779 0.000000 6.501378 0.981027 2.394018 5.681188 7.674341 6.525607 4.472489 7.673128 6.506511 3.249537 6.630281 8.789813 7.885742 8.868709 1.949959 4.681494 4.638163 3.533788 3.507133 8.520128 5.971550 9.703258 8.246425 9.843917 0.000000 1.0700350 0.3463442 0.2809500 -10.04719 -10.03115 -9.95145 -9.95016 -9.94950 -9.92425 -9.91292 -9.91208 -9.90709 -9.90672 -1.04605 -0.99119 -0.95995 -0.92476 -0.85653 -0.78703 -0.74017 -0.69358 -0.68039 -0.65514 -0.58972 -0.57352 -0.56268 -0.54185 -0.50728 -0.48047 -0.47564 -0.45009 -0.43463 -0.42997 -0.41901 -0.41617 -0.41004 -0.40305 -0.38542 -0.37033 -0.36173 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22.79452 31.49019 31.54155 41.44435 41.51898 41.54969 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82044 -18.77365 -18.74053 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2.470722 3.706850 3.816678 0.000000 4.896624 7.956745 7.587219 3.621939 2.570754 2.471015 4.988708 1.404280 3.709011 5.674772 2.887732 0.000000 5.928068 7.154873 6.541078 3.784893 4.180966 2.414549 4.625991 2.801945 4.681169 5.152967 1.417896 2.470461 0.000000 5.931651 8.076831 7.607230 4.186739 3.784432 2.803276 5.338192 2.413442 4.682396 5.933707 2.470531 1.418330 1.417136 0.000000 4.904310 1.400057 1.251435 3.823423 5.909332 4.675275 2.532408 5.902464 4.764635 1.514956 4.868945 7.063136 6.217459 7.176795 0.000000 3.916884 4.074540 2.633700 2.108532 4.307001 2.779672 1.103475 4.090665 3.356952 2.190786 3.008155 5.217750 4.404043 5.321565 2.711364 0.000000 2.597100 4.034461 3.049905 2.079548 3.937305 3.392608 1.103250 4.319677 2.611306 2.181728 4.213131 5.671555 5.580560 6.182402 2.856602 1.782047 0.000000 4.312231 2.746990 3.081829 2.703802 4.509733 3.118803 2.196011 4.251092 3.737754 1.107838 3.292098 5.259854 4.503503 5.342215 2.132720 2.611428 3.099503 0.000000 3.315048 2.547292 3.246598 2.817677 4.375259 3.829065 2.197770 4.674571 3.270939 1.103730 4.528591 5.915565 5.790922 6.375290 2.148720 3.106456 2.489938 1.771633 0.000000 2.730537 7.602977 7.422594 3.216879 1.017104 3.263446 4.572702 2.177196 2.131949 5.331833 4.558717 2.973207 4.967657 4.338248 6.787405 5.272818 4.726107 5.415374 5.111515 0.000000 5.320211 5.319494 4.427609 2.919696 4.460166 2.188530 3.059799 3.471249 4.260111 3.508211 1.094704 3.982405 2.190689 3.463348 4.267693 2.559303 4.087165 2.979131 4.411519 5.451101 0.000000 5.331280 8.864239 8.580169 4.470069 2.925268 3.470717 5.896071 2.186268 4.261924 6.579665 3.982498 1.094779 3.464108 2.192186 8.013763 6.205027 6.483757 6.199920 6.700735 2.950878 5.077156 0.000000 6.950512 7.579781 6.913190 4.715706 5.274214 3.409274 5.365358 3.896847 5.717725 5.789099 2.173936 3.454879 1.095026 2.176335 6.681301 4.985351 6.359999 5.055507 6.521789 6.059982 2.513513 4.359288 0.000000 6.955724 9.065553 8.623337 5.280109 4.717185 3.898133 6.425467 3.408121 5.719338 6.982653 3.454876 2.174472 2.176507 1.094976 8.201900 6.369700 7.274576 6.332466 7.419716 5.138457 4.358144 2.515860 2.496430 0.000000 6.549240 0.996175 2.399893 5.727866 7.705640 6.536652 4.485336 7.727685 6.559940 3.274293 6.626957 8.841928 7.893958 8.895433 1.969101 4.643082 4.678007 3.624707 3.495772 8.531619 5.948344 9.776886 8.239085 9.873973 0.000000 1.0145011 0.3468783 0.2776622 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= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5542 LenP2D= 19006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.60D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -721.033318204125 -720.868386619570 0.164931584555 -721.264015915340 -0.395629295770 -721.305147791051 -0.041131875711 -721.375069135614 -0.069921344563 -721.382400054508 -0.007330918894 -721.383126965435 -0.000726910927 -721.383212846717 -0.000085881282 -721.383229291300 -0.000016444583 -721.383258549768 -0.000029258468 -721.383258516076 0.000000033692 -721.383258793562 -0.000000277486 -721.383258851170 -0.000000057608 -721.383258871032 -0.000000019862 -721.383258872252 -0.000000001220 -721.383258872327 -0.000000000075 -721.383258872303 0.000000000024 -721.383258872 17 7.189041471592e+02 -3.584279694944e+03 1.194620095638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 2818572288 MDV= 2712824229 LenX= 2712824229 LenY= 2712794888 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.69199436e-01 9.39125854e-01 6.34434566e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.032275319 -0.039596701 -0.001973506 -0.003623820 0.002358430 0.029166636 -0.016723246 0.004345511 -0.042108543 0.018904733 -0.004120461 0.004187644 -0.012538428 0.011816326 -0.004518236 -0.021264122 -0.003323572 -0.003448300 -0.008636725 -0.008496264 -0.009313436 0.012961379 -0.021213085 0.005765380 0.023658040 0.020924131 0.002651417 -0.004035071 0.003379298 0.004095885 -0.003776052 0.013914243 -0.002454829 0.013417459 0.003363537 0.002774286 0.009665999 0.007705887 0.001038624 0.004967179 0.013025838 -0.000653543 0.028045882 -0.008917440 0.012547525 0.000334926 0.003932959 -0.002989091 -0.002483474 -0.003316753 -0.003169226 0.002138628 0.003123565 0.006908817 0.000736615 -0.002647170 0.005554769 -0.003638187 -0.006422070 -0.000066897 -0.006191473 0.003835483 -0.002134422 0.005846665 -0.004547988 0.001973030 0.000663171 0.005292149 -0.000593361 0.004767252 0.002642539 0.000779299 -0.010922010 0.002941607 -0.004019920 0.042108543 0.012101778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -721.394164334535 -721.394271270803 -0.000106936268 -721.394271478415 -0.000000207612 -721.394271192646 0.000000285768 -721.394282461852 -0.000011269206 -721.394282532252 -0.000000070400 -721.394282639647 -0.000000107395 -721.394282737150 -0.000000097503 -721.394282757859 -0.000000020709 -721.394282758879 -0.000000001020 -721.394282758893 -0.000000000013 -721.394282758924 -0.000000000031 -721.394282759 12 7.180662978567e+02 -3.563473296145e+03 1.184734386184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 2818572288 MDV= 2712824229 LenX= 2712824229 LenY= 2712794888 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821078 -18.779176 -18.741795 -14.057155 -14.053000 -10.051246 -10.032389 -9.962085 -9.959140 -9.954197 -9.931505 -9.921421 -9.920669 -9.913985 -9.913687 -1.027964 -0.980380 -0.948057 -0.914206 -0.853492 -0.780201 -0.736582 -0.689750 -0.681250 -0.650609 -0.584090 -0.570638 -0.565152 -0.537407 -0.502661 -0.483669 -0.470970 -0.447732 -0.432047 -0.423311 -0.417246 -0.416624 -0.407103 -0.398845 -0.381657 -0.368761 -0.361126 -0.344551 -0.339444 -0.336760 -0.327488 -0.321623 -0.289345 -0.287240 -0.271458 -0.245647 -0.227994 -0.218250 -0.189933 -0.063021 -0.049634 -0.030313 0.005867 0.031418 0.049785 0.074176 0.083452 0.092639 0.102263 0.116762 0.117308 0.122363 0.125991 0.128852 0.150122 0.157917 0.162387 0.169132 0.176868 0.191699 0.192670 0.209802 0.226492 0.236790 0.242199 0.257295 0.262279 0.268022 0.272172 0.281809 0.298890 0.304330 0.314760 0.326407 0.337453 0.345636 0.355905 0.358197 0.363603 0.372402 0.378118 0.381856 0.393169 0.401164 0.403707 0.413412 0.415924 0.423465 0.458264 0.470953 0.475737 0.493842 0.505183 0.518032 0.528343 0.563058 0.573062 0.580561 0.599231 0.606019 0.613853 0.641417 0.648087 0.655592 0.679471 0.697919 0.710767 0.750334 0.777068 0.782267 0.805711 0.818699 0.838471 0.849069 0.870459 0.891384 0.897245 0.918054 0.925467 0.934358 0.956058 0.992071 1.003001 1.020863 1.061766 1.084297 1.098802 1.115852 1.155126 1.184302 1.195607 1.218539 1.274546 1.361456 1.447606 1.463093 1.514473 1.554850 1.666450 1.667870 22.268709 22.364866 22.420619 22.516509 22.547915 22.572753 22.627633 22.639901 22.663097 22.761778 31.478459 31.533746 41.439671 41.512529 41.547804 29.116100 29.117232 29.117874 22.044573 22.044325 15.958147 15.958225 15.954395 15.953850 15.958266 15.955347 15.955509 15.955321 15.956515 15.956655 2.511450 2.116615 2.853940 2.331970 1.992941 1.582228 1.553405 1.658318 1.781583 1.646849 1.615122 1.693638 1.824945 1.587840 1.259314 1.548612 1.492024 1.255935 1.742389 1.648966 1.469278 1.747162 1.267185 1.551150 1.582846 1.413766 2.325518 2.204437 1.390808 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13251 0.85920 0.97334 0.84882 1.18567 1.09931 1.09787 0.36275 0.28654 0.40462 1.13238 0.85936 0.95601 0.88825 1.03445 1.24112 1.16653 0.24716 0.48515 0.39835 1.13255 0.85915 0.97798 0.85540 1.25669 1.03519 1.08103 0.42089 0.36290 0.25536 1.15913 0.83106 0.81651 0.73041 0.97871 0.96441 1.15869 0.10067 0.07562 0.41441 1.15910 0.83115 0.82038 0.74541 0.98079 0.98695 1.16463 0.16691 0.13671 0.45611 1.17430 0.81403 0.76161 0.32492 0.83491 0.92750 0.84539 -0.08763 -0.07037 0.18735 1.17427 0.81429 0.73176 0.65806 0.76924 0.97882 0.90352 0.06496 0.19929 0.10697 1.17430 0.81404 0.76067 0.31743 0.94928 0.80884 0.84550 -0.06136 -0.04759 0.18743 1.17443 0.81434 0.78431 0.14138 0.84194 0.85946 0.80728 0.15051 0.12236 0.17303 1.17422 0.81419 0.72899 0.63494 0.85660 0.93239 0.90711 0.09242 0.21496 0.12727 1.17432 0.81414 0.74728 0.52263 0.92883 0.89827 0.80597 0.13978 0.06046 0.25409 1.17433 0.81417 0.74665 0.52515 0.90635 0.91845 0.80584 0.11321 0.08076 0.24960 1.17440 0.81418 0.75291 0.52921 0.89170 0.93472 0.77916 -0.02179 0.13844 0.23410 1.17440 0.81420 0.75368 0.52336 0.92424 0.90054 0.78058 0.11155 -0.00117 0.23556 1.17471 0.81399 0.81224 0.23588 0.86915 0.73492 0.80971 0.11598 0.17642 0.06054 0.51017 0.23829 0.50771 0.22306 0.50446 0.22838 0.50454 0.20970 0.48683 0.18271 0.51380 0.24420 0.51360 0.25096 0.51526 0.25811 0.51527 0.25708 0.47217 0.14771 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C H H H H H H H H H H -0.250652 -0.408766 -0.237136 -0.229631 -0.448132 0.288001 -0.401174 0.251458 0.130959 -0.483099 -0.345781 -0.334521 -0.227038 -0.216959 0.196468 0.251542 0.269230 0.267160 0.285758 0.330460 0.242007 0.235437 0.226633 0.227650 0.380124 0.00000 7.56391960e-01 8.75036869e-01 6.10868829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9226 2.2241 1.5527 3.3247 -71.3684 -90.8155 -92.8361 -7.6027 -2.5847 -0.3498 13.6383 -5.8089 -7.8294 -7.6027 -2.5847 -0.3498 -18.1997 37.6415 -4.7715 29.8163 -4.5619 43.1637 7.3642 -12.1405 5.7075 -16.0331 -2785.4184 -1215.4641 -267.0528 -113.5840 -106.9404 -45.8014 -16.2782 10.4901 6.7018 -667.6762 -716.8411 -241.5296 52.1788 -4.0948 3.6197 0 -721.3942828 5.85E-9 2.601E-5 10.1397111,-4.3187435,-5.8209676,-5.6524519,-1.9216851,-0.2600778 C01 [X(C10H10N2O3)] 0.756392 0.8750369 0.6108688 @ 0.000014680 0.000018939 0.000005834 -0.000049727 0.000004728 0.000058276 0.000021624 -0.000025317 0.000087319 0.000009858 0.000017665 0.000040535 0.000018352 -0.000011057 0.000008473 0.000026602 0.000004553 -0.000008443 -0.000012091 -0.000001158 -0.000017632 0.000006409 0.000027401 -0.000009277 -0.000030356 -0.000025680 -0.000040497 -0.000052250 0.000023122 0.000011263 -0.000010249 -0.000032693 0.000006439 -0.000030155 -0.000037847 -0.000004370 0.000009266 0.000020608 0.000000475 0.000010056 0.000026271 -0.000003328 0.000042759 0.000013312 -0.000126987 0.000005227 -0.000009619 0.000002660 -0.000004428 -0.000005665 -0.000006323 0.000007237 -0.000004275 -0.000001680 0.000017359 -0.000009883 -0.000007621 -0.000002963 0.000000602 -0.000003000 -0.000002463 0.000006577 -0.000000427 0.000007855 0.000008155 -0.000003944 -0.000004411 -0.000000127 0.000001611 0.000001140 -0.000003720 -0.000000051 0.000000671 -0.000004893 0.000010695 196.11859999999996 AuxInfo=1/0/N:14,13,12,11,10,7,8,6,15,9,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25O1OO1NNC3CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4;s5s6;s1s4s5;s7;s6;s8;s11;s12s13;s2s3s10;s7;s7;s10;s10;s5;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000156358 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:14,13,12,11,10,7,8,6,15,9,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25O1OO1NNC3CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4;s5s6;s1s4s5;s7;s6;s8;s11;s12s13;s2s3s10;s7;s7;s10;s10;s5;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8104.inp" -scrdir="/scratch/" chk=000156358-Freq.chk nprocshared=8 mem=21GB #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 000156358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000132 0.000034 0.006470 0.002047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.758682e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 939.2783413076 170 400 170 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:14,13,12,11,10,7,8,6,15,9,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25O1OO1NNC3CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4;s5s6;s1s4s5;s7;s6;s8;s11;s12s13;s2s3s10;s7;s7;s10;s10;s5;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.714085 0.000000 5.481756 2.322229 0.000000 2.400818 4.892863 4.307566 0.000000 2.406280 6.791137 6.511927 2.244644 0.000000 3.542790 5.704097 5.127501 1.409184 2.272970 0.000000 2.971811 3.758431 2.881005 1.462714 3.652790 2.572191 0.000000 3.549772 6.835810 6.443903 2.285020 1.407086 1.430530 3.712523 0.000000 1.259568 5.682543 5.342241 1.420978 1.414079 2.324889 2.526272 2.328202 0.000000 3.704050 2.405711 2.474640 2.491063 4.457058 3.368034 1.546517 4.482227 3.393945 0.000000 4.888744 5.890090 5.180159 2.568424 3.612611 1.405849 3.230046 2.470723 3.706850 3.816678 0.000000 4.896624 7.956745 7.587219 3.621939 2.570754 2.471015 4.988708 1.404280 3.709011 5.674773 2.887733 0.000000 5.928068 7.154873 6.541078 3.784893 4.180965 2.414548 4.625991 2.801945 4.681168 5.152968 1.417896 2.470461 0.000000 5.931650 8.076830 7.607229 4.186739 3.784432 2.803275 5.338192 2.413442 4.682395 5.933707 2.470531 1.418330 1.417135 0.000000 4.904310 1.400056 1.251436 3.823423 5.909332 4.675275 2.532408 5.902465 4.764635 1.514956 4.868945 7.063137 6.217459 7.176795 0.000000 3.916883 4.074540 2.633700 2.108532 4.307001 2.779673 1.103475 4.090665 3.356952 2.190787 3.008155 5.217751 4.404044 5.321566 2.711364 0.000000 2.597100 4.034461 3.049906 2.079548 3.937305 3.392609 1.103250 4.319677 2.611305 2.181728 4.213131 5.671556 5.580560 6.182401 2.856602 1.782047 0.000000 4.312230 2.746989 3.081829 2.703802 4.509734 3.118803 2.196011 4.251093 3.737754 1.107838 3.292098 5.259855 4.503504 5.342215 2.132720 2.611428 3.099504 0.000000 3.315048 2.547291 3.246598 2.817677 4.375259 3.829065 2.197770 4.674571 3.270939 1.103729 4.528590 5.915565 5.790922 6.375289 2.148719 3.106456 2.489938 1.771633 0.000000 2.730537 7.602977 7.422594 3.216879 1.017104 3.263446 4.572702 2.177195 2.131949 5.331833 4.558718 2.973207 4.967657 4.338248 6.787405 5.272818 4.726107 5.415374 5.111515 0.000000 5.320210 5.319494 4.427609 2.919696 4.460166 2.188530 3.059798 3.471249 4.260111 3.508211 1.094704 3.982405 2.190689 3.463348 4.267692 2.559303 4.087164 2.979131 4.411518 5.451101 0.000000 5.331280 8.864239 8.580170 4.470069 2.925268 3.470717 5.896072 2.186268 4.261924 6.579666 3.982498 1.094779 3.464108 2.192186 8.013764 6.205028 6.483757 6.199921 6.700735 2.950878 5.077156 0.000000 6.950511 7.579781 6.913190 4.715705 5.274214 3.409274 5.365358 3.896847 5.717725 5.789099 2.173935 3.454880 1.095027 2.176335 6.681301 4.985351 6.359998 5.055507 6.521788 6.059982 2.513513 4.359289 0.000000 6.955723 9.065553 8.623336 5.280109 4.717185 3.898132 6.425466 3.408121 5.719338 6.982653 3.454876 2.174472 2.176506 1.094976 8.201899 6.369700 7.274576 6.332467 7.419716 5.138456 4.358144 2.515860 2.496430 0.000000 6.549240 0.996175 2.399893 5.727866 7.705639 6.536653 4.485336 7.727685 6.559940 3.274293 6.626956 8.841928 7.893957 8.895433 1.969101 4.643081 4.678007 3.624707 3.495772 8.531619 5.948343 9.776887 8.239084 9.873973 0.000000 C10H10N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:14,13,12,11,10,7,8,6,15,9,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25O1OO1NNC3CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4;s5s6;s1s4s5;s7;s6;s8;s11;s12s13;s2s3s10;s7;s7;s10;s10;s5;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0145013 0.3468783 0.2776622 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= 6105 NPrTT= 31720 LenC2= 5542 LenP2D= 19006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.60D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -721.051601432454 -720.814133352843 0.237468079611 -721.267461893608 -0.453328540765 -721.303547332612 -0.036085439004 -721.381413265806 -0.077865933194 -721.392681827606 -0.011268561800 -721.394083334648 -0.001401507042 -721.394241769586 -0.000158434938 -721.394269736940 -0.000027967354 -721.394271542882 -0.000001805943 -721.394279151716 -0.000007608834 -721.394279169707 -0.000000017991 -721.394279313672 -0.000000143965 -721.394279382747 -0.000000069075 -721.394279395862 -0.000000013115 -721.394279396494 -0.000000000632 -721.394279396507 -0.000000000013 -721.394279396544 -0.000000000037 -721.394279397 18 7.180663094734e+02 -3.563473358104e+03 1.184734427927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248360. IVT= 107960 IEndB= 107960 NGot= 2818572288 MDV= 2712823949 LenX= 2712823949 LenY= 2712794608 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147919. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 3.21D+02 1.08D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 7.95D+01 3.29D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 5.29D-01 8.71D-02. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 2.55D-04 1.32D-03. 59 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 5.61D-08 1.78D-05. 10 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 6.53D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 1.09D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.019 16.999 145.044 -11.605 5.262 76.563 280.118 47.206 311.061 -34.347 19.213 143.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT830S 2017-08-31T13:28:12.000+02:00 -18.82108 -18.77918 -18.74179 -14.05716 -14.05300 -10.05125 -10.03239 -9.96208 -9.95914 -9.95420 -9.93150 -9.92142 -9.92067 -9.91399 -9.91369 -1.02796 -0.98038 -0.94806 -0.91421 -0.85349 -0.78020 -0.73658 -0.68975 -0.68125 -0.65061 -0.58409 -0.57064 -0.56515 -0.53741 -0.50266 -0.48367 -0.47097 -0.44773 -0.43205 -0.42331 -0.41725 -0.41662 -0.40710 -0.39884 -0.38166 -0.36876 -0.36113 -0.34455 -0.33944 -0.33676 -0.32749 -0.32162 -0.28934 -0.28724 -0.27146 -0.24565 -0.22799 -0.21825 -0.18993 -0.06302 -0.04963 -0.03031 0.00587 0.03142 0.04979 0.07418 0.08345 0.09264 0.10226 0.11676 0.11731 0.12236 0.12599 0.12885 0.15012 0.15792 0.16239 0.16913 0.17687 0.19170 0.19267 0.20981 0.22649 0.23679 0.24220 0.25730 0.26227 0.26802 0.27216 0.28180 0.29890 0.30435 0.31476 0.32641 0.33745 0.34564 0.35591 0.35820 0.36360 0.37240 0.37812 0.38185 0.39316 0.40117 0.40370 0.41341 0.41592 0.42347 0.45827 0.47095 0.47574 0.49385 0.50518 0.51804 0.52835 0.56306 0.57306 0.58056 0.59923 0.60603 0.61385 0.64142 0.64809 0.65559 0.67948 0.69792 0.71077 0.75033 0.77707 0.78226 0.80570 0.81870 0.83848 0.84907 0.87046 0.89138 0.89724 0.91805 0.92547 0.93436 0.95606 0.99207 1.00300 1.02086 1.06178 1.08430 1.09881 1.11585 1.15513 1.18430 1.19562 1.21855 1.27455 1.36146 1.44761 1.46310 1.51447 1.55485 1.66645 1.66787 22.26871 22.36487 22.42062 22.51651 22.54792 22.57275 22.62763 22.63990 22.66310 22.76178 31.47846 31.53375 41.43967 41.51253 41.54781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C H H H H H H H H H H -0.250666 -0.408763 -0.237133 -0.229650 -0.448157 0.288022 -0.401222 0.251503 0.130990 -0.483073 -0.345783 -0.334530 -0.227046 -0.216974 0.196457 0.251555 0.269235 0.267154 0.285757 0.330460 0.242003 0.235439 0.226635 0.227657 0.380127 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N C C C C C C C C C C -0.250666 -0.028636 -0.237133 -0.229650 -0.117697 0.288022 0.119569 0.251503 0.130990 0.069839 -0.103780 -0.099092 -0.000411 0.010683 0.196457 0.00000 -7.26775707e-01 -8.88097420e-01 6.27675334e-01 1.63018799e+02 1.69987469e+01 1.45043709e+02 -1.16052561e+01 5.26174542e+00 7.65627471e+01 -6.2025 -0.0002 0.0005 0.0009 0.9754 6.8285 23.2601 26.0002 54.7677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0814 25.9297 54.7571 74.2323 130.7692 165.2192 193.2764 243.6624 288.0069 320.0442 358.6107 427.9122 447.8402 493.0230 511.4737 546.6452 553.9824 574.1507 590.1347 607.2749 646.7085 676.9457 705.2176 742.3163 743.0915 745.8466 784.4943 844.4817 865.8729 885.4394 916.1398 918.4150 965.7432 1014.8982 1026.7104 1063.4715 1084.5894 1101.9034 1147.3273 1161.3926 1171.8994 1223.0556 1243.6912 1247.8223 1286.1955 1320.5966 1336.6214 1348.0398 1362.9948 1390.4447 1427.8304 1443.2629 1464.5455 1470.9289 1493.2344 1615.0513 1634.3623 1661.6817 1682.9941 3002.6112 3030.8326 3068.9949 3098.1818 3135.9504 3145.8128 3157.4509 3172.2719 3510.2791 3623.4845 9.8506 6.4302 4.8479 2.3317 7.5568 6.1708 5.8765 2.6661 5.5688 5.9411 6.3287 3.2951 3.8929 7.8660 1.9819 4.3604 1.1339 3.7509 4.5820 5.3354 1.3655 6.4631 7.5522 3.8654 2.8205 1.4888 1.7469 1.4078 4.6709 4.0032 1.4875 2.8885 1.2985 2.1145 3.6305 2.4789 2.5280 1.8832 3.5849 1.9234 1.0990 1.4445 1.5302 1.4822 1.5583 1.8132 1.9843 1.5975 4.6912 1.6075 2.9314 1.0929 1.1433 2.6823 4.5771 7.0335 7.8180 8.2789 8.9983 1.0644 1.0603 1.0968 1.1043 1.0852 1.0899 1.0954 1.1004 1.0639 1.0809 0.0031 0.0025 0.0086 0.0076 0.0761 0.0992 0.1293 0.0933 0.2722 0.3585 0.4795 0.3555 0.4600 1.1265 0.3055 0.7677 0.2050 0.7285 0.9402 1.1593 0.3365 1.7450 2.2129 1.2549 0.9176 0.4880 0.6334 0.5915 2.0633 1.8491 0.7356 1.4355 0.7135 1.2832 2.2548 1.6518 1.7521 1.3472 2.7804 1.5285 0.8893 1.2731 1.3945 1.3597 1.5189 1.8631 2.0887 1.7104 5.1348 1.8311 3.5211 1.3413 1.4449 3.4194 6.0131 10.8091 12.3039 13.4685 15.0167 5.6537 5.7385 6.0863 6.2453 6.2881 6.3547 6.4343 6.5245 7.7242 8.3614 1.3732 0.4421 0.5215 0.4272 0.9137 2.3897 0.0202 0.9002 4.5352 4.0480 2.8144 16.0660 15.4494 3.4853 37.7038 57.9065 122.3053 1.3367 0.5555 3.6752 121.4198 14.5561 2.0297 4.7928 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