Gaussian 09 GINC-KIMIK2065 CBGUSER 000254125 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:15,12,13,8,9,10,14,11,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:23ON2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;s1;s4;s2s5;s6;s6;s5;s3s7;s8;s9;s3s10;s12s13;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1087.inp" -scrdir="/scratch/" chk=000254125.chk nprocshared=4 mem=3GB #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 000254125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 15 4 5 4 7 11 14 6 7 10 8 9 11 12 16 13 17 14 18 19 15 20 15 21 22 23 1.4498 1.3841 1.3207 1.4141 1.3532 1.3692 1.4554 1.4344 1.3897 1.4064 1.4065 1.4059 1.3954 1.0921 1.3965 1.0932 1.4031 1.0852 1.0962 1.3998 1.0896 1.3988 1.0898 1.098 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 1 1 2 1 1 7 4 4 8 2 2 5 6 6 12 6 6 13 5 5 14 3 3 7 8 8 15 9 9 15 3 3 10 12 12 13 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 7 14 2 6 6 7 10 10 8 9 9 5 11 11 12 16 16 13 17 17 14 18 18 7 19 19 15 20 20 15 21 21 10 22 22 13 23 23 104.0287 106.2653 120.0678 113.1162 114.7462 132.1376 108.3917 129.411 122.1973 120.4599 119.3118 120.2283 108.1981 133.4068 118.3951 119.6657 119.7803 120.5541 119.5763 119.895 120.5286 114.7487 122.6065 122.6447 119.9877 117.9823 122.03 120.1443 119.8634 119.9923 120.202 119.7594 120.0386 124.6033 114.8763 120.5203 120.1834 119.8886 119.928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 7 7 4 4 14 14 11 11 1 1 2 2 1 1 10 10 1 1 7 7 4 4 9 9 4 4 8 8 2 2 5 5 6 6 16 16 6 6 17 17 5 5 18 18 8 8 20 20 9 9 21 21 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 4 4 5 5 4 4 7 7 11 11 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 6 7 10 1 6 5 11 7 19 10 22 8 9 8 9 2 11 2 11 14 18 14 18 12 16 12 16 13 17 13 17 3 19 3 19 15 20 15 20 15 21 15 21 3 22 3 22 13 23 13 23 12 23 12 23 -0.0036 -179.9987 0.001 179.9831 0.0046 179.9986 -0.0038 -179.9907 0.0019 -179.9871 -0.0122 -179.981 -0.0078 179.9961 179.9983 0.0021 0.0016 179.9909 -179.982 0.0072 -179.9956 0.0064 -0.0157 179.9863 -179.9903 0.0066 0.0059 -179.9973 179.9904 -0.006 -0.0058 179.9978 179.9863 -0.0252 0.0003 179.9889 -0.002 179.9972 -179.9988 0.0004 0.0019 -179.9972 179.9982 -0.0009 0.0186 179.9858 -179.9835 -0.0163 -0.002 -179.9984 179.9989 0.0024 0.002 179.9985 -179.9989 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 138 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5131 LenP2D= 17735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.63D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01356 0.01643 0.01664 0.01795 0.01811 0.01936 0.02018 0.02032 0.02063 0.02065 0.02078 0.02081 0.02098 0.02104 0.02111 0.02120 0.02121 0.02125 0.02146 0.02176 0.13449 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16109 0.18994 0.22005 0.22027 0.22798 0.23329 0.23566 0.24804 0.25021 0.25201 0.29416 0.33810 0.33926 0.34127 0.34450 0.34718 0.34818 0.34840 0.34877 0.35415 0.37269 0.39432 0.41185 0.41692 0.41948 0.42320 0.44751 0.44930 0.45403 0.45859 0.45934 0.47772 0.49653 0.51853 0.53117 0.57568 RFO step: Lambda=-2.22705714D-06. 1 2 0.00037551 0.00000028 0.00000015 0.00000010 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 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 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 2.75318 2.65259 2.50964 2.67685 2.57803 2.59691 2.75406 2.69255 2.64315 2.68651 2.68879 2.66842 2.66337 2.06776 2.66054 2.06856 2.68022 2.06423 2.06740 2.67422 2.06975 2.67660 2.06960 2.06952 2.07026 1.80705 1.84297 2.07459 1.98014 2.04292 2.26013 1.88558 2.26361 2.13400 2.11458 2.07613 2.09248 1.90904 2.30512 2.06902 2.09095 2.08590 2.10634 2.09215 2.07408 2.11696 1.99911 2.15600 2.12808 2.10762 2.04899 2.12658 2.09930 2.08974 2.09415 2.09831 2.08990 2.09497 2.18204 2.01182 2.08933 2.09318 2.09467 2.09533 0.00016 -3.14153 -0.00012 3.14153 -0.00013 3.14158 0.00005 -3.14155 0.00001 3.14156 0.00003 3.14154 0.00005 -3.14154 3.14152 -0.00007 0.00004 -3.14154 3.14159 0.00000 3.14156 -0.00003 0.00003 -3.14156 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00001 -3.14159 3.14158 0.00004 -0.00003 -3.14157 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00005 -3.14156 3.14154 0.00003 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00085 0.00009 0.00011 -0.00004 -0.00009 -0.00018 0.00028 0.00013 -0.00015 0.00005 0.00002 0.00003 0.00013 -0.00006 0.00007 -0.00001 0.00002 -0.00007 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 0.00004 -0.00002 0.00003 -0.00025 0.00016 0.00034 -0.00023 -0.00011 -0.00013 0.00003 0.00010 0.00000 0.00003 -0.00003 0.00001 0.00010 -0.00011 0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00003 -0.00004 0.00004 -0.00001 -0.00005 0.00001 0.00004 -0.00004 0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00005 -0.00006 0.00011 0.00003 0.00001 -0.00004 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00031 0.00014 -0.00002 0.00009 0.00006 -0.00018 -0.00014 -0.00005 -0.00007 0.00001 -0.00004 -0.00006 0.00004 -0.00010 0.00000 0.00003 -0.00001 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00021 -0.00015 -0.00013 0.00020 0.00009 -0.00029 0.00006 -0.00007 0.00001 -0.00005 0.00000 0.00004 0.00010 -0.00020 0.00010 -0.00002 -0.00003 0.00004 -0.00004 -0.00010 0.00014 -0.00007 0.00016 -0.00009 -0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00011 0.00006 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00244 0.00061 0.00030 0.00012 -0.00006 -0.00036 0.00077 0.00017 -0.00035 0.00008 0.00007 0.00002 0.00025 -0.00018 0.00006 -0.00005 0.00005 -0.00023 -0.00003 -0.00010 -0.00015 -0.00005 -0.00008 0.00012 -0.00008 0.00016 -0.00094 0.00049 0.00106 -0.00055 -0.00052 -0.00061 0.00008 0.00053 0.00001 0.00015 -0.00016 0.00033 0.00010 -0.00043 0.00017 0.00005 -0.00022 0.00002 0.00005 -0.00007 -0.00019 0.00040 -0.00021 -0.00016 -0.00004 0.00019 -0.00018 0.00016 0.00002 0.00004 0.00022 -0.00026 -0.00024 -0.00034 0.00058 0.00010 0.00013 -0.00023 -0.00036 -0.00013 0.00025 0.00015 0.00030 0.00004 -0.00013 -0.00012 -0.00002 0.00006 -0.00004 0.00009 -0.00012 -0.00014 0.00015 0.00013 -0.00009 -0.00010 0.00000 -0.00001 0.00006 0.00005 -0.00005 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00005 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00008 -0.00006 0.00009 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00251 0.00092 0.00044 0.00010 0.00003 -0.00030 0.00058 0.00003 -0.00041 0.00001 0.00008 -0.00002 0.00018 -0.00014 -0.00004 -0.00005 0.00007 -0.00024 -0.00003 -0.00015 -0.00014 -0.00005 -0.00008 0.00012 -0.00009 -0.00005 -0.00109 0.00036 0.00126 -0.00046 -0.00080 -0.00055 0.00001 0.00054 -0.00004 0.00015 -0.00012 0.00043 -0.00010 -0.00033 0.00015 0.00003 -0.00018 -0.00002 -0.00006 0.00008 -0.00026 0.00056 -0.00030 -0.00018 -0.00005 0.00023 -0.00018 0.00014 0.00003 0.00006 0.00020 -0.00026 -0.00013 -0.00028 0.00041 0.00010 0.00012 -0.00023 -0.00036 -0.00013 0.00025 0.00015 0.00031 0.00004 -0.00013 -0.00012 -0.00002 0.00006 -0.00005 0.00009 -0.00012 -0.00014 0.00015 0.00014 -0.00009 -0.00010 0.00000 -0.00001 0.00006 0.00005 -0.00005 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00008 -0.00006 0.00009 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.75067 2.65350 2.51007 2.67694 2.57806 2.59661 2.75465 2.69258 2.64274 2.68651 2.68887 2.66840 2.66355 2.06761 2.66050 2.06851 2.68029 2.06399 2.06737 2.67406 2.06961 2.67654 2.06952 2.06963 2.07017 1.80699 1.84188 2.07495 1.98141 2.04245 2.25932 1.88503 2.26362 2.13454 2.11454 2.07628 2.09236 1.90947 2.30503 2.06869 2.09110 2.08593 2.10616 2.09213 2.07402 2.11703 1.99885 2.15656 2.12778 2.10744 2.04894 2.12681 2.09912 2.08988 2.09418 2.09836 2.09011 2.09471 2.18191 2.01154 2.08974 2.09329 2.09480 2.09510 -0.00020 3.14152 0.00014 -3.14150 0.00017 -3.14157 -0.00007 3.14152 -0.00001 -3.14157 -0.00002 -3.14155 -0.00008 3.14150 -3.14152 0.00007 -0.00005 3.14155 3.14158 -0.00001 -3.14156 0.00002 -0.00002 3.14156 3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00001 -0.00001 3.14159 -3.14157 -0.00001 0.00002 3.14158 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00003 3.14157 -3.14155 -0.00002 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000845 0.000104 0.001448 0.000375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.001908e-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 1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 15 4 5 4 7 11 14 6 7 10 8 9 11 12 16 13 17 14 18 19 15 20 15 21 22 23 1.4569 1.4037 1.328 1.4165 1.3642 1.3742 1.4574 1.4248 1.3987 1.4216 1.4228 1.4121 1.4094 1.0942 1.4079 1.0946 1.4183 1.0923 1.094 1.4151 1.0953 1.4164 1.0952 1.0951 1.0955 -DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-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 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 4 4 11 1 1 2 1 1 7 4 4 8 2 2 5 6 6 12 6 6 13 5 5 14 3 3 7 8 8 15 9 9 15 3 3 10 12 12 13 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 7 14 2 6 6 7 10 10 8 9 9 5 11 11 12 16 16 13 17 17 14 18 18 7 19 19 15 20 20 15 21 21 10 22 22 13 23 23 103.5361 105.5943 118.8654 113.4539 117.0504 129.4957 108.0356 129.6953 122.269 121.1563 118.9533 119.8904 109.3801 132.0738 118.5461 119.8025 119.5133 120.6842 119.8713 118.8359 121.2928 114.5404 123.5296 121.93 120.7576 117.3982 121.8441 120.2811 119.7332 119.9858 120.2242 119.7426 120.0332 125.0215 115.2687 119.7098 119.9306 120.0159 120.0535 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 5 5 4 4 7 7 4 4 14 14 11 11 1 1 2 2 1 1 10 10 1 1 7 7 4 4 9 9 4 4 8 8 2 2 5 5 6 6 16 16 6 6 17 17 5 5 18 18 8 8 20 20 9 9 21 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 4 4 5 5 4 4 7 7 11 11 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 6 7 10 1 6 5 11 7 19 10 22 8 9 8 9 2 11 2 11 14 18 14 18 12 16 12 16 13 17 13 17 3 19 3 19 15 20 15 20 15 21 15 21 3 22 3 22 13 23 13 23 12 23 12 0.0092 180.0034 -0.0066 -180.0033 -0.0077 -180.001 0.0031 180.0025 0.0007 -180.0021 0.0016 -180.0029 0.0027 180.0029 -180.0042 -0.004 0.0025 180.0031 179.9996 0.0001 -180.0018 -0.0015 0.0018 180.0022 179.9998 -0.0002 -0.0004 -180.0004 -179.9998 0.0001 0.0004 180.0003 -180.0008 0.0021 -0.0015 180.0014 0.0001 180.0001 180.0001 0.0001 -0.0001 -180.0002 179.9999 -0.0001 -0.0028 180.0019 -180.0031 0.0016 0.0001 -180.0 180.0001 0.0 -0.0001 180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:15,12,13,8,9,10,14,11,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:23ON2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;s1;s4;s2s5;s6;s6;s5;s3s7;s8;s9;s3s10;s12s13;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312926 0.000000 4.130150 3.763485 0.000000 1.449828 1.320672 4.520626 0.000000 1.384105 2.307402 2.765796 2.233973 0.000000 2.446760 2.537985 5.975998 1.455372 3.582425 0.000000 2.286062 1.414088 2.389420 2.188599 1.434406 3.631893 0.000000 2.777166 3.759274 6.798379 2.484170 4.137990 1.406354 4.604297 0.000000 3.746273 3.040057 6.775977 2.469940 4.703529 1.406501 4.388279 2.438801 0.000000 2.507874 3.632264 2.454718 3.606247 1.389712 4.894149 2.472477 5.253827 6.074223 0.000000 3.599024 2.590031 1.353217 3.578130 2.439649 5.003107 1.405851 6.010062 5.629223 2.844094 0.000000 4.172286 4.951527 8.172115 3.757916 5.532024 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13241 0.85920 0.95797 0.90228 1.01951 1.16454 1.23349 0.19833 0.33635 0.45787 1.15977 0.83025 0.88656 0.77150 0.91742 1.12191 0.88146 -0.06579 0.25005 0.28574 1.15975 0.83037 0.89092 0.72741 1.13243 0.96805 0.82567 0.21860 -0.04242 0.29170 1.17455 0.81372 0.79271 0.37378 0.93218 0.74726 0.81774 -0.09708 0.17743 0.20821 1.17437 0.81393 0.77744 0.26598 0.79961 0.94171 0.82702 -0.10029 -0.00062 0.19925 1.17428 0.81386 0.75470 0.45068 0.88711 0.94612 0.80772 -0.09020 -0.29024 0.22079 1.17433 0.81394 0.76398 0.38823 0.89144 0.88975 0.83014 -0.09077 0.07190 0.23777 1.17435 0.81399 0.75348 0.54973 0.94120 0.93686 0.74795 0.05428 0.14786 0.22654 1.17436 0.81398 0.75453 0.55653 0.93314 0.94516 0.74396 0.06621 0.16766 0.21829 1.17431 0.81409 0.74964 0.54102 0.90539 0.95733 0.78900 -0.04577 0.17444 0.23962 1.17438 0.81408 0.76282 0.54070 0.87583 0.96424 0.75717 0.14910 0.16594 0.20548 1.17438 0.81411 0.75478 0.52111 0.92625 0.94315 0.75464 -0.00665 0.10951 0.23919 1.17438 0.81411 0.75522 0.51809 0.93025 0.93949 0.75382 0.01991 0.08109 0.23966 1.17442 0.81419 0.76870 0.48693 0.95466 0.87088 0.75813 0.16881 0.10027 0.22489 1.17441 0.81412 0.75899 0.51630 0.94968 0.92038 0.74287 0.15316 -0.03156 0.23421 0.51380 0.21752 0.51237 0.21619 0.51234 0.22919 0.51274 0.22099 0.51794 0.24522 0.51772 0.24409 0.51390 0.23685 0.51783 0.24383 3.2234 2.1257 0.0004 3.8611 -81.9991 -78.4077 -89.9899 -7.2573 -0.0016 0.0004 1.4664 5.0579 -6.5243 -7.2573 -0.0016 0.0004 125.5268 5.2887 0.0337 0.6265 34.4697 0.0217 -8.0454 -1.3994 0.0122 -0.0069 -4430.0418 -604.5953 -95.3382 -184.8539 -0.1569 5.2990 0.0092 -0.1110 0.0068 -738.4591 -835.0862 -139.9907 0.0063 -0.0337 5.9295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:15,12,13,8,9,10,14,11,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:23ON2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;s1;s4;s2s5;s6;s6;s5;s3s7;s8;s9;s3s10;s12s13;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329483 0.000000 4.174508 3.781855 0.000000 1.456919 1.328042 4.550271 0.000000 1.403689 2.318663 2.791753 2.247283 0.000000 2.485525 2.519856 6.006134 1.457388 3.617134 0.000000 2.288876 1.416526 2.413589 2.186702 1.424838 3.625249 0.000000 2.856626 3.775006 6.892359 2.507770 4.227526 1.421638 4.642418 0.000000 3.788624 2.998940 6.765377 2.481160 4.724707 1.422846 4.358845 2.462034 0.000000 2.536663 3.650107 2.477337 3.629423 1.398693 4.946816 2.472755 5.372977 6.110569 0.000000 3.612960 2.584789 1.364235 3.579576 2.438646 4.993339 1.412067 6.053026 5.579942 2.846956 0.000000 4.266009 4.964641 8.269138 3.791293 5.633358 2.449310 5.969649 1.409394 2.831208 6.778194 7.370209 0.000000 4.935422 4.405254 8.162941 3.773185 6.012932 2.449915 5.751884 2.832540 1.407896 7.373123 6.987534 2.451318 0.000000 3.733280 4.148779 1.374228 4.534168 2.369770 5.956861 2.749807 6.585462 6.955017 1.418309 2.357911 7.994050 8.298739 0.000000 5.130549 5.221861 8.832306 4.286764 6.396428 2.829559 6.438284 2.449571 2.448670 7.663677 7.776652 1.415134 1.416395 8.758477 0.000000 2.478327 4.058085 6.652611 2.730666 3.875118 2.179673 4.613694 1.094209 3.450398 4.818147 6.007287 2.181202 3.926704 6.138253 3.445066 0.000000 4.121144 2.666373 6.405057 2.675077 4.769980 2.173726 4.082555 3.445870 1.094634 6.165500 5.121867 3.925648 2.186633 6.806909 3.448986 4.342717 0.000000 2.903562 4.517447 3.459346 4.232792 2.199415 5.388293 3.479608 5.539554 6.673209 1.092343 3.938594 6.903566 7.837722 2.200816 7.941266 4.797731 6.877402 0.000000 4.484449 2.941016 2.105145 4.153882 3.447673 5.459729 2.195667 6.661115 5.789404 3.940428 1.094021 7.899277 7.181730 3.337083 8.128580 6.762184 5.141365 5.031586 0.000000 4.899740 5.917671 9.025515 4.676240 6.300983 3.441519 6.811461 2.171909 3.926470 7.321687 8.222926 1.095265 3.443908 8.616959 2.179791 2.511004 5.020908 7.294264 8.825910 0.000000 5.910414 5.071154 8.852031 4.649931 6.895055 3.442086 6.470200 3.927722 2.170598 8.278872 7.606823 3.443953 1.095184 9.113412 2.181369 5.021887 2.519837 8.811007 7.661114 4.349146 0.000000 4.679341 5.243900 2.091093 5.589573 3.377250 6.991925 3.843578 7.532987 8.030534 2.179572 3.320555 8.941397 9.361502 1.095141 9.770039 6.997184 7.901047 2.538905 4.191599 9.501230 10.193605 0.000000 6.198438 6.298265 9.927067 5.382281 7.482554 3.925092 7.530786 3.440888 3.440229 8.734697 8.862224 2.180337 2.181876 9.847422 1.095533 4.349906 4.355956 8.974185 9.187898 2.510561 2.513188 10.852708 0.000000 2.3028549 0.3012383 0.2663914 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5124 LenP2D= 17663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.15D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -645.774327055165 -645.783517926865 -0.009190871700 -645.891182793826 -0.107664866961 -645.909453472557 -0.018270678731 -645.942910990749 -0.033457518193 -645.945591740512 -0.002680749763 -645.946030423753 -0.000438683241 -645.946045847830 -0.000015424077 -645.946051609316 -0.000005761486 -645.946114172304 -0.000062562988 -645.946114219581 -0.000000047276 -645.946114306776 -0.000000087195 -645.946114358567 -0.000000051791 -645.946114360905 -0.000000002337 -645.946114361171 -0.000000000266 -645.946114361186 -0.000000000015 -645.946114361207 -0.000000000021 -645.946114361 17 6.432643595684e+02 -3.224881377019e+03 1.074943098928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26816457e+00 8.36295388e-01 1.41389939e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.004347718 0.005687590 -0.000005136 0.000913504 -0.009760530 -0.000013141 -0.011146693 -0.001377366 -0.000017620 0.001232166 0.005741827 0.000014490 -0.005372476 -0.010948802 0.000017507 -0.013016786 -0.005498774 -0.000002576 0.007860058 0.010305893 0.000008945 -0.004499051 0.010653498 -0.000005322 -0.001494430 -0.011105923 -0.000004774 0.004061198 0.006594225 -0.000022407 0.003776672 -0.005750563 -0.000019812 0.003350831 0.009123832 0.000000853 0.003124774 -0.010245309 0.000002587 -0.011031633 -0.002796182 0.000051022 0.012364290 0.001944761 0.000004014 -0.000703758 0.000500255 -0.000000788 -0.001839560 -0.000118631 -0.000000470 -0.001053324 0.005135848 -0.000003160 -0.000248142 0.001362098 0.000011874 0.001556192 0.003399845 0.000000705 0.002009713 -0.002972910 0.000001288 0.002004568 -0.000143893 -0.000015670 0.003804169 0.000269212 -0.000002411 0.013016786 0.005058188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -645.948738553330 -645.948763625813 -0.000025072484 -645.948758126664 0.000005499149 -645.948766318470 -0.000008191806 -645.948766483999 -0.000000165530 -645.948766493203 -0.000000009203 -645.948766496306 -0.000000003104 -645.948766496617 -0.000000000311 -645.948766496646 -0.000000000029 -645.948766496646 0.000000000000 -645.948766497 10 6.428737178912e+02 -3.213079476405e+03 1.069295783344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.849936 -14.025896 -14.008935 -10.015056 -9.991208 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0.555662 0.575963 0.597883 0.600029 0.617120 0.621139 0.634282 0.639166 0.644908 0.652413 0.669115 0.686115 0.703192 0.756032 0.757447 0.826782 0.850458 0.874763 0.895665 0.904653 0.914484 0.939760 0.947218 0.967820 0.983512 0.995230 1.033424 1.047145 1.110284 1.116658 1.142361 1.171174 1.193787 1.236434 1.255844 1.295509 1.346353 1.461851 1.467397 1.481072 1.749789 22.261814 22.375655 22.472207 22.506767 22.537438 22.551031 22.582578 22.626975 22.663630 22.669636 22.689959 22.757846 31.500542 31.535227 41.505084 29.115521 22.045797 22.046983 15.953990 15.953397 15.952046 15.954719 15.956324 15.953550 15.954290 15.954449 15.956066 15.954306 15.955762 15.955740 2.369817 2.022533 2.027913 1.519977 1.803270 1.673052 1.653941 1.721418 1.730601 1.697846 1.642504 1.552806 1.631286 1.356680 1.697165 1.391350 1.463971 1.346050 1.410586 1.423587 1.480712 1.400454 1.202624 1.721734 1.075218 1.288019 1.774195 1.507871 1.437348 1.516203 1.287971 2.000972 1.485942 1.171500 1.368444 1.918358 1.629290 1.783464 1.408166 1.611318 1.841255 2.342279 1.997900 1.985438 1.317350 1.818448 1.446732 1.282547 1.356833 1.352859 1.480575 1.632869 1.346860 1.465096 1.605916 1.542701 1.024175 1.204082 1.556957 1.092057 1.264666 1.721400 1.168324 1.277885 1.159175 2.319064 1.321554 1.318142 1.598504 1.351827 1.310754 1.923782 1.342966 2.265582 1.798961 1.837064 1.645102 1.433500 2.021265 1.531527 1.989631 2.386686 1.488489 2.138837 2.416190 2.169895 1.458004 2.070171 2.149924 2.488541 1.517714 1.477073 2.733831 2.383665 2.224621 2.436462 2.534607 2.616047 2.447463 2.667955 2.109179 2.746686 1.999293 1.952262 2.282233 2.401804 2.093992 2.383629 2.663213 2.378887 2.667957 2.530362 2.786372 2.749025 2.714516 2.731936 2.837304 2.839220 2.804134 2.895341 2.742869 3.083987 2.883132 2.746136 2.764442 2.623701 2.763028 2.930404 3.058792 2.736377 2.711591 2.835739 3.766297 3.069192 3.816831 5.445685 57.408822 57.409822 57.409611 57.404857 57.405020 57.403130 57.400462 57.396449 57.396780 57.393767 57.388028 57.380840 80.069762 80.067248 105.842019 6.428737178912D+02 PT528.300S 2018-02-14T15:22:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C C C H H H H H H H H -0.261957 -0.038872 -0.002480 0.059503 0.301610 0.325185 0.029296 -0.346248 -0.373820 -0.299055 -0.409748 -0.230457 -0.226019 -0.321867 -0.232551 0.268681 0.271432 0.258466 0.266266 0.236844 0.238194 0.249257 0.238339 0.00000 -9.95928 -9.95082 -9.94999 -9.94465 -9.93723 -9.92680 -9.92645 -9.92502 -9.92438 -9.92379 -1.04568 -0.88103 -0.86667 -0.80049 -0.75194 -0.71906 -0.69474 -0.69208 -0.61746 -0.59319 -0.57381 -0.55976 -0.54138 -0.49671 -0.48212 -0.46713 -0.44267 -0.43617 -0.42418 -0.42048 -0.41136 -0.39816 -0.39120 -0.37392 -0.36077 -0.34184 -0.33754 -0.32837 -0.31726 -0.31426 -0.27200 -0.25561 -0.25062 -0.24467 -0.22164 -0.21134 -0.10317 -0.06236 -0.05445 -0.04675 -0.00088 0.04691 0.07933 0.08298 0.09251 0.09628 0.11614 0.12039 0.12721 0.13032 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.84994 -14.02590 -14.00894 -10.01506 -9.99121 -9.95928 -9.95082 -9.94999 -9.94465 -9.93723 -9.92680 -9.92645 -9.92502 -9.92438 -9.92379 -1.04568 -0.88103 -0.86667 -0.80049 -0.75194 -0.71906 -0.69474 -0.69208 -0.61746 -0.59319 -0.57381 -0.55976 -0.54138 -0.49671 -0.48212 -0.46713 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13244 0.85918 0.95961 0.90787 1.00747 1.15954 1.23563 0.20246 0.34046 0.46006 1.15981 0.83021 0.88885 0.78118 0.91695 1.11193 0.88113 -0.04529 0.24435 0.28827 1.15980 0.83032 0.89374 0.74147 1.11540 0.97126 0.82313 0.20563 -0.02314 0.29209 1.17457 0.81373 0.79188 0.37860 0.92769 0.74851 0.81391 -0.10291 0.16709 0.20984 1.17439 0.81392 0.77703 0.27763 0.79672 0.93386 0.82734 -0.10819 0.00043 0.20069 1.17431 0.81388 0.75306 0.47111 0.88258 0.93875 0.80341 -0.09117 -0.28329 0.22355 1.17432 0.81394 0.76378 0.38743 0.88835 0.89525 0.82864 -0.08831 0.05845 0.23704 1.17438 0.81401 0.75343 0.56067 0.93231 0.93253 0.74449 0.05653 0.14761 0.23104 1.17439 0.81400 0.75496 0.56582 0.92866 0.93855 0.73952 0.06102 0.16481 0.22114 1.17433 0.81411 0.74893 0.55449 0.89674 0.95306 0.78588 -0.04136 0.17027 0.24284 1.17439 0.81408 0.76338 0.54421 0.86993 0.96488 0.75368 0.14480 0.17225 0.20881 1.17441 0.81413 0.75481 0.53079 0.91911 0.93636 0.75124 0.00108 0.10078 0.24283 1.17441 0.81413 0.75495 0.53002 0.92257 0.93378 0.75027 0.01576 0.08418 0.24331 1.17444 0.81419 0.76943 0.49115 0.95214 0.86732 0.75514 0.16997 0.09666 0.22856 1.17444 0.81414 0.75882 0.52977 0.94411 0.91146 0.73820 0.14918 -0.02844 0.23830 0.51288 0.22371 0.51125 0.21641 0.50901 0.23578 0.51343 0.21939 0.51524 0.25158 0.51507 0.24992 0.51493 0.23549 0.51510 0.24966 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 O N N C C C C C C C C C C C C H H H H H H H H -0.264718 -0.057382 -0.009702 0.077101 0.306175 0.313792 0.041113 -0.347004 -0.362873 -0.299295 -0.410419 -0.225554 -0.223406 -0.319005 -0.229985 0.263420 0.272343 0.255213 0.267184 0.233180 0.235005 0.249581 0.235235 0.00000 1.24471957e+00 8.26384056e-01 7.54558172e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1638 2.1005 0.0002 3.7975 -81.1718 -78.4935 -90.3727 -7.7210 0.0004 -0.0006 2.1742 4.8525 -7.0267 -7.7210 0.0004 -0.0006 124.4770 2.1323 0.0281 1.8408 37.4983 0.0134 -8.4343 -2.1354 0.0089 0.0013 -4461.5486 -606.6524 -96.2028 -204.4467 -0.0706 1.8013 -0.0014 -0.0840 0.0014 -754.2478 -851.5497 -141.2945 -0.0111 -0.0210 5.3866 0 -645.9487665 6.857E-9 2.213E-4 1.6164677,3.6077042,-5.2241719,-5.7403679,0.0002614,-0.0004546 C01 [X(C12H8N2O1)] 1.2447196 0.8263841 0.0000755 @ 0.000708045 -0.000668447 0.000014251 0.000104955 -0.000294634 0.000011201 0.000189313 0.000195073 0.000001191 -0.001039647 0.000830543 -0.000017451 -0.000391966 0.000204870 -0.000007843 0.000220899 0.000022278 -0.000000434 0.000232120 -0.000114494 -0.000002069 -0.000143584 0.000021371 0.000000580 -0.000079982 0.000015023 0.000000609 0.000215522 0.000001944 0.000001103 -0.000151593 -0.000000852 0.000004558 0.000163313 0.000104337 -0.000000115 0.000069034 -0.000053066 -0.000000025 -0.000038149 -0.000086076 -0.000006966 -0.000015398 0.000017567 -0.000000095 0.000054837 -0.000039293 0.000000156 0.000031288 -0.000004006 0.000000080 -0.000021839 -0.000068145 0.000000790 -0.000016294 0.000006220 -0.000001900 -0.000014574 -0.000046686 -0.000000058 0.000013846 0.000038212 -0.000000111 -0.000068844 -0.000054453 0.000002453 -0.000021301 -0.000027286 0.000000092 188.1411999999999 AuxInfo=1/0/N:15,12,13,8,9,10,14,11,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:23ON2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;s1;s4;s2s5;s6;s6;s5;s3s7;s8;s9;s3s10;s12s13;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000254125 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H8N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:15,12,13,8,9,10,14,11,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:23ON2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;s1;s4;s2s5;s6;s6;s5;s3s7;s8;s9;s3s10;s12s13;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1464.inp" -scrdir="/scratch/" chk=000254125-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001039 0.000221 0.003341 0.000876 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.959613e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 854.9612167331 166 392 166 51 51 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 23 23 23 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 0 188.1411999999999 AuxInfo=1/0/N:15,12,13,8,9,10,14,11,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:23ON2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;s1;s4;s2s5;s6;s6;s5;s3s7;s8;s9;s3s10;s12s13;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329483 0.000000 4.174509 3.781855 0.000000 1.456920 1.328041 4.550270 0.000000 1.403688 2.318663 2.791753 2.247282 0.000000 2.485525 2.519856 6.006134 1.457389 3.617133 0.000000 2.288877 1.416526 2.413589 2.186702 1.424837 3.625248 0.000000 2.856625 3.775006 6.892359 2.507771 4.227525 1.421638 4.642418 0.000000 3.788623 2.998940 6.765377 2.481160 4.724707 1.422846 4.358845 2.462034 0.000000 2.536664 3.650107 2.477337 3.629423 1.398694 4.946816 2.472755 5.372977 6.110569 0.000000 3.612960 2.584789 1.364236 3.579575 2.438645 4.993338 1.412067 6.053025 5.579942 2.846957 0.000000 4.266009 4.964642 8.269138 3.791293 5.633358 2.449311 5.969650 1.409395 2.831207 6.778195 7.370209 0.000000 4.935423 4.405254 8.162940 3.773185 6.012932 2.449915 5.751884 2.832540 1.407896 7.373124 6.987534 2.451318 0.000000 3.733281 4.148778 1.374227 4.534168 2.369770 5.956860 2.749807 6.585462 6.955017 1.418310 2.357911 7.994050 8.298739 0.000000 5.130550 5.221861 8.832306 4.286764 6.396428 2.829560 6.438284 2.449572 2.448670 7.663677 7.776652 1.415134 1.416395 8.758477 0.000000 2.478327 4.058085 6.652611 2.730666 3.875118 2.179673 4.613694 1.094209 3.450397 4.818147 6.007287 2.181203 3.926704 6.138253 3.445066 0.000000 4.121144 2.666374 6.405058 2.675077 4.769981 2.173726 4.082556 3.445871 1.094635 6.165501 5.121867 3.925648 2.186632 6.806909 3.448986 4.342717 0.000000 2.903562 4.517447 3.459345 4.232792 2.199416 5.388292 3.479608 5.539554 6.673209 1.092343 3.938594 6.903567 7.837723 2.200816 7.941267 4.797731 6.877403 0.000000 4.484449 2.941016 2.105145 4.153881 3.447673 5.459729 2.195667 6.661115 5.789405 3.940428 1.094020 7.899278 7.181730 3.337082 8.128581 6.762184 5.141366 5.031586 0.000000 4.899740 5.917671 9.025515 4.676241 6.300983 3.441519 6.811461 2.171909 3.926469 7.321687 8.222926 1.095265 3.443907 8.616960 2.179791 2.511004 5.020908 7.294265 8.825910 0.000000 5.910414 5.071154 8.852030 4.649931 6.895054 3.442086 6.470200 3.927722 2.170598 8.278873 7.606822 3.443953 1.095184 9.113411 2.181369 5.021887 2.519836 8.811007 7.661114 4.349146 0.000000 4.679340 5.243899 2.091092 5.589573 3.377249 6.991924 3.843577 7.532986 8.030533 2.179572 3.320555 8.941397 9.361502 1.095140 9.770038 6.997183 7.901047 2.538904 4.191598 9.501230 10.193604 0.000000 6.198438 6.298266 9.927067 5.382281 7.482553 3.925093 7.530786 3.440888 3.440229 8.734698 8.862224 2.180337 2.181877 9.847423 1.095533 4.349906 4.355956 8.974185 9.187898 2.510561 2.513189 10.852708 0.000000 C12H8N2O 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 0 188.1411999999999 AuxInfo=1/0/N:15,12,13,8,9,10,14,11,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:23ON2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;s1;s4;s2s5;s6;s6;s5;s3s7;s8;s9;s3s10;s12s13;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.3028550 0.3012383 0.2663914 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= 5671 NPrTT= 29742 LenC2= 5124 LenP2D= 17663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.15D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -645.786827733209 -645.791166714728 -0.004338981519 -645.894762218223 -0.103595503495 -645.912974319811 -0.018212101589 -645.945569074543 -0.032594754731 -645.948307148890 -0.002738074347 -645.948746631074 -0.000439482184 -645.948763041532 -0.000016410458 -645.948768970589 -0.000005929057 -645.948766385630 0.000002584959 -645.948766462360 -0.000000076730 -645.948766534048 -0.000000071688 -645.948766615354 -0.000000081307 -645.948766617511 -0.000000002157 -645.948766617684 -0.000000000172 -645.948766617709 -0.000000000025 -645.948766617707 0.000000000001 -645.948766618 17 6.428737230986e+02 -3.213079510547e+03 1.069295804097e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406259. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.15D-15 1.39D-09 XBig12= 7.79D+02 2.37D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.15D-15 1.39D-09 XBig12= 1.40D+02 2.19D+00. 69 vectors produced by pass 2 Test12= 8.15D-15 1.39D-09 XBig12= 1.49D+00 1.54D-01. 69 vectors produced by pass 3 Test12= 8.15D-15 1.39D-09 XBig12= 2.04D-03 7.31D-03. 61 vectors produced by pass 4 Test12= 8.15D-15 1.39D-09 XBig12= 5.29D-07 8.57D-05. 15 vectors produced by pass 5 Test12= 8.15D-15 1.39D-09 XBig12= 3.20D-11 9.53D-07. 2 vectors produced by pass 6 Test12= 8.15D-15 1.39D-09 XBig12= 3.49D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 354 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.471 0.661 140.635 0.007 0.000 55.282 514.016 22.420 329.897 0.015 0.002 82.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT915.800S 2018-02-14T15:26:36.000+01:00 -18.84994 -14.02590 -14.00894 -10.01506 -9.99121 -9.95928 -9.95082 -9.94999 -9.94465 -9.93723 -9.92680 -9.92645 -9.92502 -9.92438 -9.92379 -1.04568 -0.88103 -0.86667 -0.80049 -0.75194 -0.71906 -0.69474 -0.69208 -0.61746 -0.59319 -0.57381 -0.55976 -0.54138 -0.49672 -0.48212 -0.46713 -0.44267 -0.43617 -0.42418 -0.42048 -0.41136 -0.39816 -0.39120 -0.37392 -0.36077 -0.34184 -0.33754 -0.32837 -0.31726 -0.31426 -0.27200 -0.25561 -0.25062 -0.24467 -0.22164 -0.21134 -0.10317 -0.06236 -0.05445 -0.04675 -0.00088 0.04691 0.07933 0.08298 0.09251 0.09628 0.11614 0.12039 0.12721 0.13032 0.13986 0.14653 0.14915 0.16258 0.17645 0.19770 0.20001 0.21252 0.22523 0.23603 0.23932 0.24852 0.25928 0.26165 0.26856 0.28569 0.29020 0.29818 0.31140 0.31367 0.31955 0.33384 0.33417 0.34019 0.34792 0.35167 0.36447 0.37047 0.37307 0.37477 0.37502 0.38962 0.39835 0.39844 0.39985 0.41402 0.42601 0.43223 0.44195 0.45902 0.46815 0.49118 0.49795 0.51843 0.53853 0.55566 0.57596 0.59788 0.60003 0.61712 0.62114 0.63428 0.63917 0.64491 0.65241 0.66911 0.68611 0.70319 0.75603 0.75745 0.82678 0.85046 0.87476 0.89567 0.90465 0.91448 0.93976 0.94722 0.96782 0.98351 0.99523 1.03342 1.04714 1.11028 1.11666 1.14236 1.17117 1.19379 1.23643 1.25584 1.29551 1.34635 1.46185 1.46740 1.48107 1.74979 22.26181 22.37566 22.47221 22.50677 22.53744 22.55103 22.58258 22.62697 22.66363 22.66964 22.68996 22.75785 31.50054 31.53523 41.50508 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 O N N C C C C C C C C C C C C H H H H H H H H -0.264719 -0.057383 -0.009702 0.077102 0.306168 0.313807 0.041123 -0.347012 -0.362875 -0.299297 -0.410417 -0.225554 -0.223409 -0.319008 -0.229987 0.263418 0.272342 0.255215 0.267184 0.233180 0.235005 0.249582 0.235236 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 N N C C C C C C C C C C C C -0.264719 -0.057383 -0.009702 0.077102 0.306168 0.313807 0.041123 -0.083594 -0.090532 -0.044082 -0.143234 0.007626 0.011596 -0.069427 0.005249 0.00000 1.24013988e+00 8.33237416e-01 7.51901530e-05 2.73471441e+02 6.61121112e-01 1.40634985e+02 7.30583560e-03 1.47672028e-04 5.52823804e+01 -6.0512 -4.0537 0.0002 0.0004 0.0007 6.0175 53.5598 63.0815 100.5169 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 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 53.5481 63.0759 100.5149 177.9659 246.8502 281.5777 311.5950 317.1622 401.2130 409.8495 489.4655 520.8770 558.3311 602.3883 610.6517 619.5732 683.5167 684.6065 697.5176 766.9517 784.0600 789.9122 823.6306 831.9477 860.1203 863.2952 914.9831 946.2716 947.1770 962.2261 988.6322 991.7746 1003.1742 1007.1098 1028.0690 1085.2587 1148.3108 1175.8336 1178.4058 1187.2080 1197.1386 1262.9017 1297.6620 1319.4090 1324.2501 1386.4978 1414.2163 1425.0770 1440.1268 1464.8915 1531.1749 1577.0976 1591.8419 1602.7170 1620.8883 3132.9503 3144.1475 3146.4744 3156.9032 3158.2267 3167.0725 3175.2658 3184.6565 4.1622 6.6044 5.2344 5.3230 6.8099 6.9639 5.3235 5.3823 2.8306 2.9703 3.7506 8.0809 9.0392 4.9463 6.8897 7.4171 5.9920 6.7701 1.7849 4.6153 1.9039 7.2703 1.3499 9.9361 1.2473 8.4733 1.4327 1.4170 1.4335 8.7084 6.2606 1.3840 2.1015 1.3315 2.0770 1.5959 3.8233 1.0712 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