Gaussian 09 GINC-KIMIK2026 CBGUSER 000230005 EM64L-G09RevD.01 4-Jan-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 184.11119999999994 0 1 AuxInfo=1/0/N:8,9,14,11,7,12,13,10,6,5,4,3,2,1/E:(1,2)/CRV:3.2,4.3,6.3,7.3,8.3,9.1,13.1,14.1/rA:26O1O1NNNN1CCCC3C3C3C3C2HHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s1s3s4;s4;s11;s2s5s12;s6s12;s7;s8;s8;s8;s9;s9;s9;s3;s4;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16784.inp" -scrdir="/scratch/" chk=000230005.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 11 11 12 12 10 13 7 10 22 10 11 23 13 25 26 14 8 9 15 16 17 18 19 20 21 12 24 13 14 1.2157 1.2236 1.5012 1.3864 1.014 1.4544 1.3893 1.022 1.3907 1.0036 1.0094 1.1588 1.5293 1.5293 1.1274 1.0977 1.0955 1.098 1.098 1.0977 1.0955 1.3705 1.1165 1.4896 1.415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 10 11 13 13 25 3 3 3 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 1 1 3 4 4 12 11 11 13 2 2 5 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 22 22 11 23 23 25 26 26 8 9 15 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 4 4 12 24 24 13 14 14 5 12 12 120.1231 117.101 122.7758 120.1088 120.5758 119.3154 124.2011 119.0829 116.716 108.8399 108.8414 107.7477 111.9583 109.676 109.6761 110.715 112.8105 111.5995 107.0012 106.974 107.4427 111.6 110.7153 112.8102 106.9733 107.4439 107.0002 125.3507 120.0525 114.5968 123.1665 116.5311 120.3024 116.9407 122.9904 120.0688 119.7156 122.3139 117.9705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 6 6 14 14 12 12 3 3 -1 -2 179.3578 estimate D2E/DX2|estimate D2E/DX2 179.9995 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 10 10 10 22 22 22 7 7 22 22 11 11 23 23 10 10 23 23 25 25 26 26 3 3 3 9 9 9 15 15 15 3 3 3 8 8 8 15 15 15 4 4 24 24 11 11 14 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 8 9 15 8 9 15 1 4 1 4 1 3 1 3 12 24 12 24 2 12 2 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 13 14 13 14 2 5 2 5 -118.8779 118.8527 -0.0131 61.1324 -61.137 179.9972 0.012 -179.99 -179.9988 -0.0009 0.0064 -179.9916 -179.9986 0.0033 -179.9993 0.0002 0.0057 -179.9948 179.997 -0.0039 0.0036 -179.9972 177.3678 -62.7532 58.3283 -62.2684 57.6107 178.6922 59.7182 179.5973 -59.3213 -58.3148 -177.3538 62.7684 -178.6778 62.2832 -57.5946 59.3357 -59.7033 -179.5811 179.999 -0.0035 -0.0004 179.9971 0.018 -179.9811 -179.9795 0.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5140 LenP2D= 17077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.60D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00375 0.00378 0.00903 0.00972 0.00984 0.01363 0.01397 0.01444 0.01685 0.01814 0.01814 0.01833 0.01871 0.01892 0.02165 0.02478 0.03905 0.04750 0.05509 0.05510 0.05630 0.05641 0.05996 0.07003 0.14785 0.15805 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16070 0.16160 0.16970 0.17977 0.21198 0.21900 0.22003 0.23733 0.24951 0.25000 0.25072 0.25932 0.26939 0.29487 0.29559 0.31253 0.31447 0.32422 0.33625 0.33903 0.33932 0.33938 0.34104 0.34171 0.34215 0.36331 0.43301 0.43993 0.45088 0.46046 0.46256 0.47236 0.47316 0.48011 0.51228 0.82070 0.94744 1.15869 RFO step: Lambda=-1.78163013D-06. 1 2 3 0.00205301 0.00000243 0.00000000 0.00000144 0.00000012 0.00000012 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 A40 A41 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 2.38153 2.39676 2.80330 2.60878 1.93294 2.71920 2.59525 1.93850 2.61458 1.92676 1.92516 2.27230 2.91929 2.91943 2.08715 2.08736 2.09248 2.08551 2.08556 2.08740 2.09247 2.61587 2.07135 2.84578 2.69763 2.13082 2.04761 2.10475 2.12450 2.09041 2.06827 2.13785 2.05831 2.08702 1.92682 1.92660 1.83189 1.95819 1.90809 1.90787 1.92246 1.94137 1.93542 1.87859 1.89043 1.89385 1.93534 1.92235 1.94161 1.89013 1.89393 1.87875 2.18892 2.11895 1.97532 2.17542 2.02692 2.08085 2.05699 2.10707 2.11912 2.13940 2.12670 2.01708 3.13754 3.14119 -2.05957 2.04853 -0.00533 1.08463 -1.09046 3.13886 0.00223 -3.13876 3.14114 0.00015 0.00119 -3.14098 -3.13955 0.00146 -3.14042 0.00090 0.00033 -3.14153 3.14101 -0.00072 -0.00023 3.14122 3.09321 -1.10851 1.00078 -1.03307 1.04839 -3.12550 1.08646 -3.11526 -1.00597 -0.99889 -3.09084 1.11060 3.12726 1.03532 -1.04643 1.00759 -1.08435 3.11709 -3.14144 0.00032 0.00042 -3.14100 -0.00046 3.14127 3.14097 -0.00049 0.00025 0.00001 -0.00008 0.00020 -0.00007 -0.00023 0.00016 0.00000 0.00008 -0.00002 -0.00002 -0.00094 0.00008 0.00009 -0.00020 0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00005 0.00014 -0.00012 -0.00012 0.00003 0.00001 -0.00008 0.00007 0.00006 0.00005 -0.00011 0.00002 0.00006 -0.00008 0.00001 0.00005 -0.00005 -0.00003 0.00002 0.00000 0.00005 -0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00011 0.00002 0.00009 -0.00007 0.00005 0.00002 0.00009 -0.00011 0.00002 -0.00020 0.00008 0.00012 0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00008 0.00003 0.00002 -0.00002 -0.00006 0.00007 0.00001 0.00002 -0.00004 -0.00009 -0.00018 0.00000 0.00000 0.00012 -0.00005 -0.00007 -0.00005 -0.00005 -0.00005 -0.00007 -0.00002 0.00008 -0.00023 -0.00004 -0.00009 0.00002 0.00007 -0.00003 0.00006 -0.00003 0.00008 0.00002 -0.00010 -0.00012 -0.00010 0.00028 -0.00008 0.00003 0.00002 0.00001 0.00010 0.00003 -0.00002 -0.00005 -0.00007 0.00003 0.00000 0.00010 -0.00005 -0.00007 -0.00002 0.00000 0.00005 -0.00004 -0.00013 0.00009 0.00004 -0.00004 0.00007 -0.00003 0.00005 -0.00003 -0.00002 0.00037 -0.00003 -0.00022 0.00004 -0.00009 -0.00024 0.00002 -0.00011 -0.00006 -0.00003 -0.00004 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00024 0.00028 0.00029 -0.00004 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00030 -0.00026 -0.00030 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00033 0.00004 -0.00030 0.00041 -0.00015 -0.00070 0.00034 0.00000 0.00013 -0.00006 -0.00004 -0.00075 0.00031 0.00034 -0.00066 0.00003 -0.00013 0.00005 0.00004 0.00004 -0.00016 0.00029 -0.00039 -0.00040 0.00006 0.00010 -0.00049 0.00040 0.00034 0.00035 -0.00069 0.00007 0.00042 -0.00049 0.00031 0.00053 -0.00083 0.00011 0.00000 -0.00019 0.00035 -0.00014 0.00009 0.00006 -0.00014 -0.00022 0.00003 0.00034 -0.00015 -0.00013 -0.00023 0.00014 -0.00049 0.00004 0.00045 -0.00036 0.00031 0.00005 0.00039 -0.00051 0.00012 -0.00084 0.00027 0.00057 0.00010 0.00274 -0.00216 -0.00288 -0.00246 -0.00211 -0.00284 -0.00242 0.00047 -0.00117 0.00042 -0.00121 -0.00094 0.00062 -0.00124 0.00033 -0.00028 -0.00041 0.00001 -0.00012 -0.00034 0.00016 -0.00022 0.00028 -0.00015 0.00005 -0.00026 0.00084 0.00104 0.00073 0.00067 0.00088 0.00056 -0.00019 -0.00027 -0.00056 -0.00106 -0.00114 -0.00143 -0.00100 -0.00108 -0.00137 -0.00024 -0.00016 -0.00011 -0.00003 0.00026 -0.00023 0.00018 -0.00031 0.00029 -0.00004 -0.00027 0.00043 -0.00017 -0.00076 0.00040 0.00002 0.00015 -0.00010 -0.00013 -0.00093 0.00031 0.00033 -0.00054 -0.00002 -0.00020 0.00000 -0.00001 0.00000 -0.00023 0.00028 -0.00032 -0.00063 0.00002 0.00000 -0.00047 0.00046 0.00031 0.00041 -0.00072 0.00015 0.00043 -0.00058 0.00019 0.00043 -0.00055 0.00003 0.00003 -0.00017 0.00035 -0.00004 0.00011 0.00003 -0.00019 -0.00029 0.00006 0.00034 -0.00005 -0.00018 -0.00030 0.00012 -0.00049 0.00009 0.00040 -0.00048 0.00040 0.00009 0.00035 -0.00044 0.00009 -0.00079 0.00024 0.00055 0.00047 0.00271 -0.00237 -0.00285 -0.00255 -0.00235 -0.00282 -0.00253 0.00041 -0.00119 0.00038 -0.00122 -0.00091 0.00062 -0.00123 0.00030 -0.00032 -0.00044 0.00000 -0.00012 -0.00034 0.00015 -0.00021 0.00028 0.00009 0.00034 0.00003 0.00080 0.00105 0.00074 0.00063 0.00088 0.00057 -0.00050 -0.00053 -0.00086 -0.00107 -0.00110 -0.00144 -0.00101 -0.00105 -0.00138 -0.00023 -0.00016 -0.00011 -0.00004 0.00024 -0.00024 0.00017 -0.00031 2.38182 2.39672 2.80303 2.60921 1.93277 2.71844 2.59566 1.93852 2.61473 1.92666 1.92502 2.27137 2.91960 2.91976 2.08662 2.08734 2.09228 2.08551 2.08555 2.08739 2.09224 2.61614 2.07104 2.84515 2.69765 2.13082 2.04715 2.10522 2.12481 2.09082 2.06755 2.13800 2.05874 2.08644 1.92701 1.92702 1.83134 1.95822 1.90812 1.90770 1.92281 1.94133 1.93553 1.87862 1.89023 1.89356 1.93540 1.92269 1.94156 1.88995 1.89363 1.87886 2.18843 2.11904 1.97572 2.17493 2.02732 2.08093 2.05734 2.10663 2.11922 2.13861 2.12694 2.01763 3.13801 3.14390 -2.06194 2.04568 -0.00788 1.08228 -1.09328 3.13634 0.00264 -3.13995 3.14152 -0.00107 0.00028 -3.14036 -3.14078 0.00176 -3.14075 0.00047 0.00032 3.14154 3.14068 -0.00056 -0.00044 3.14150 3.09330 -1.10818 1.00080 -1.03227 1.04944 -3.12477 1.08709 -3.11438 -1.00540 -0.99939 -3.09137 1.10974 3.12619 1.03421 -1.04787 1.00658 -1.08540 3.11571 3.14151 0.00016 0.00031 -3.14105 -0.00021 3.14103 3.14114 -0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000945 0.000110 0.006635 0.002053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.508449e-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 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 11 11 12 12 10 13 7 10 22 10 11 23 13 25 26 14 8 9 15 16 17 18 19 20 21 12 24 13 14 1.2603 1.2683 1.4834 1.3805 1.0229 1.4389 1.3733 1.0258 1.3836 1.0196 1.0188 1.2025 1.5448 1.5449 1.1045 1.1046 1.1073 1.1036 1.1036 1.1046 1.1073 1.3843 1.0961 1.5059 1.4275 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 7 7 10 10 10 11 13 13 25 3 3 3 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 1 1 3 4 4 12 11 11 13 2 2 5 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 22 22 11 23 23 25 26 26 8 9 15 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 4 4 12 24 24 13 14 14 5 12 12 122.0868 117.3195 120.5935 121.7252 119.7717 118.5031 122.4899 117.9324 119.5777 110.3988 110.3859 104.9596 112.1963 109.3257 109.3127 110.1486 111.2324 110.8913 107.6353 108.3136 108.5094 110.8869 110.1426 111.2459 108.2966 108.5141 107.6444 125.4158 121.4069 113.1773 124.6422 116.1341 119.2236 117.8569 120.7262 121.4169 122.5788 121.8509 115.5704 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 A40 6 14 12 3 -1 179.7678 -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 10 10 10 22 22 22 7 7 22 22 11 11 23 23 10 10 23 23 25 25 26 26 3 3 3 9 9 9 15 15 15 3 3 3 8 8 8 15 15 15 4 4 24 24 11 11 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 8 9 15 8 9 15 1 4 1 4 1 3 1 3 12 24 12 24 2 12 2 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 13 14 13 14 2 5 2 -118.0044 117.372 -0.3054 62.1446 -62.4789 179.8437 0.1278 -179.8375 179.974 0.0086 0.0682 -179.9649 -179.8831 0.0838 -179.933 0.0518 0.0188 180.0037 179.9669 -0.041 -0.0134 179.9786 177.2277 -63.5131 57.3402 -59.1907 60.0685 -179.0782 62.2498 -178.491 -57.6377 -57.2324 -177.0919 63.6329 179.1788 59.3193 -59.9559 57.7309 -62.1286 178.5962 180.0088 0.0182 0.0243 -179.9662 -0.0262 179.9817 179.9643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.11119999999994 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6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13243 0.85927 0.97137 0.83184 1.29426 1.05575 1.06945 0.43566 0.21600 0.36720 1.13242 0.85928 0.96902 0.83689 1.30700 1.05823 1.05052 0.45729 0.21522 0.36117 1.15915 0.83120 0.82065 0.71678 0.94889 0.98717 1.17615 0.13535 0.16806 0.46978 1.15915 0.83115 0.82599 0.73017 0.96189 1.00331 1.14923 0.14781 0.19065 0.44767 1.15910 0.83130 0.82546 0.72502 0.96543 1.01557 1.17203 0.20183 0.23487 0.51867 1.16032 0.82969 0.94217 0.74445 0.80747 1.06453 0.87858 0.19865 0.15948 0.22122 1.17440 0.81419 0.73481 0.54823 0.74975 0.92814 0.89377 0.00859 0.15889 0.02874 1.17423 0.81432 0.72758 0.67648 0.91883 0.92554 0.87943 0.20826 0.21147 0.14452 1.17423 0.81432 0.72760 0.67644 0.91718 0.90478 0.90183 0.20514 0.18005 0.17903 1.17444 0.81439 0.79338 0.10748 0.85118 0.86450 0.79913 0.07893 0.06364 0.14050 1.17448 0.81405 0.76801 0.53346 0.86571 0.95109 0.73530 -0.02486 0.14130 0.16695 1.17413 0.81411 0.74059 0.38993 0.92095 0.85866 0.91007 -0.09295 -0.07752 0.22919 1.17449 0.81402 0.79387 0.20020 0.87607 0.87014 0.76445 0.10062 0.08527 0.15109 1.17453 0.81355 0.78126 0.31901 0.80420 0.95183 0.82183 0.28163 0.15404 0.20378 0.50085 0.24351 0.51178 0.26311 0.51396 0.28252 0.51170 0.24632 0.51170 0.24632 0.51178 0.26312 0.51396 0.28253 0.49833 0.21046 0.49207 0.17629 0.48614 0.19169 0.49833 0.16586 0.49265 0.17184 3.8145 -3.1502 -1.0644 5.0604 -57.8306 -98.9563 -85.4376 -4.3768 -1.7868 -4.7432 22.9109 -18.2148 -4.6961 -4.3768 -1.7868 -4.7432 -69.4134 21.1294 4.9602 36.5751 -8.2265 -1.9438 -0.0060 6.1176 1.6739 13.2598 -4041.7447 -820.9560 -297.1378 49.9306 34.8742 -60.5418 -110.5599 42.3092 -75.0903 -1084.6863 -942.7543 -177.2222 -51.2215 -8.7760 -1.1237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.11119999999994 AuxInfo=1/0/N:8,9,14,11,7,12,13,10,6,5,4,3,2,1/E:(1,2)/CRV:3.2,4.3,6.3,7.3,8.3,9.1,13.1,14.1/rA:26O1O1NNNN1CCCC3C3C3C3C2HHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s1s3s4;s4;s11;s2s5s12;s6s12;s7;s8;s8;s8;s9;s9;s9;s3;s4;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.883769 0.000000 2.347438 6.369178 0.000000 2.355585 4.197138 2.353721 0.000000 6.407525 2.326515 7.238473 4.884761 0.000000 6.006442 4.860200 5.548885 3.683207 3.617346 0.000000 2.907934 7.539137 1.483444 3.759517 8.618481 7.026634 0.000000 3.984751 8.468609 2.486889 4.662141 9.453802 7.655725 1.544824 0.000000 3.977877 8.460533 2.486754 4.657007 9.446024 7.650082 1.544895 2.564449 0.000000 1.260252 5.056848 1.380506 1.438940 6.147949 5.086746 2.506414 3.556155 3.551368 0.000000 2.819362 2.825835 3.640622 1.373350 3.697612 3.541395 4.949909 5.872233 5.865673 2.456615 0.000000 4.203465 2.427392 4.794921 2.442044 2.445542 2.629968 6.190574 7.042947 7.035954 3.753799 1.384256 0.000000 5.071131 1.268311 6.107196 3.779790 1.383575 3.650476 7.424180 8.306588 8.298855 4.923584 2.476300 1.505920 0.000000 5.095429 3.713782 5.053042 2.895943 2.847365 1.202452 6.529717 7.267236 7.260819 4.334739 2.444026 1.427522 2.558663 0.000000 2.384150 7.248225 2.065514 3.925308 8.599232 7.466855 1.104474 2.176154 2.176049 2.503990 4.905256 6.243123 7.319913 6.811618 0.000000 4.678181 9.351988 3.442970 5.663300 10.460212 8.747403 2.186810 1.104583 2.810111 4.452595 6.833569 8.054154 9.273667 8.337718 2.530410 0.000000 4.723771 8.923340 2.790036 4.909145 9.658544 7.471536 2.202624 1.107292 2.834827 4.039200 6.208904 7.249775 8.610236 7.256233 3.105571 1.785299 0.000000 3.825005 8.068497 2.734622 4.519803 9.092947 7.499474 2.195524 1.103602 3.524042 3.493057 5.607297 6.757023 7.946751 7.051302 2.511328 1.790005 1.794412 0.000000 3.812711 8.053421 2.733552 4.509758 9.078142 7.488168 2.195550 3.524027 1.103629 3.484107 5.594718 6.743552 7.932086 7.038711 2.511727 3.818250 3.849130 4.367743 0.000000 4.671132 9.343536 3.442800 5.658580 10.452412 8.742434 2.186810 2.811062 1.104603 4.448093 6.827158 8.047385 9.265855 8.331817 2.529400 2.604564 3.179793 3.818477 1.789851 0.000000 4.718783 8.916975 2.791023 4.905634 9.652396 7.467279 2.202854 2.834164 1.107288 4.036091 6.204047 7.244420 8.604179 7.251312 3.105633 3.177019 2.654868 3.849133 1.794482 1.785415 0.000000 3.250090 6.699716 1.022870 2.506757 7.244074 5.065468 2.153989 2.810619 2.812839 2.095089 3.879754 4.820207 6.247125 4.781109 2.985381 3.832669 2.699158 3.122370 3.124499 3.834745 2.702840 0.000000 3.263656 4.807512 2.520249 1.025810 5.037598 3.048922 4.003679 4.767633 4.763470 2.142129 2.069528 2.660365 4.145552 2.564839 4.422383 5.827771 4.778624 4.702317 4.693818 5.824236 4.775936 2.238361 0.000000 2.456764 2.468662 3.978141 2.100876 4.018267 4.581294 5.078421 6.055212 6.048232 2.623807 1.096111 2.144569 2.649706 3.432877 4.791057 6.916104 6.567739 5.739146 5.726036 6.908919 6.562517 4.456526 3.009555 0.000000 6.810918 3.248706 7.320991 5.002107 1.019598 2.941570 8.759006 9.539943 9.532720 6.368733 4.002863 2.628915 2.114088 2.475305 8.866325 10.585899 9.627807 9.216082 9.202159 10.578816 9.622166 7.182986 4.944626 4.553230 0.000000 7.120460 2.549307 8.135062 5.787432 1.018750 4.595684 9.478795 10.329999 10.321805 6.983948 4.529453 3.377092 2.067039 3.865761 9.386437 11.313820 10.584218 9.936177 9.920719 11.305455 10.577666 8.196906 6.012234 4.674896 1.761493 0.000000 1.5055758 0.2531349 0.2276411 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5139 LenP2D= 17049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.69D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -680.291101534911 -679.638843472990 0.652258061922 -680.240556355462 -0.601712882472 -680.511745782533 -0.271189427071 -680.581741124417 -0.069995341884 -680.657021581864 -0.075280457447 -680.662530854507 -0.005509272643 -680.663833845800 -0.001302991293 -680.664155731652 -0.000321885852 -680.664190012158 -0.000034280506 -680.664197213535 -0.000007201377 -680.664198912599 -0.000001699064 -680.664267842740 -0.000068930141 -680.664267952776 -0.000000110035 -680.664267933715 0.000000019061 -680.664267982001 -0.000000048286 -680.664267987511 -0.000000005510 -680.664267987592 -0.000000000081 -680.664267987623 -0.000000000031 -680.664267987624 -0.000000000001 -680.664267988 20 6.779811463263e+02 -3.245050369056e+03 1.058518831142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50074709e+00 -1.23939503e+00 -4.18766031e-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 26 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004257913 0.060927870 0.019429722 0.011822223 0.062900422 0.019897843 0.001389073 0.017057396 0.005425492 0.001083930 0.010021027 0.003186585 0.006298862 -0.004264300 -0.001471714 -0.012187509 -0.087789113 -0.027864318 -0.009348652 0.001315168 0.000583992 0.003850315 0.007116875 -0.005758159 0.004000909 0.002451641 0.008671919 -0.007786640 -0.058929187 -0.018737325 0.021136051 0.001881756 0.000260267 -0.010994896 0.000644378 0.000379968 -0.021917074 -0.041598888 -0.012941746 0.014762177 0.077198088 0.024448412 -0.003420234 -0.014727813 -0.004648807 0.004891414 0.001763117 0.001508763 -0.000118766 -0.007935606 -0.000168341 -0.003388897 0.002539523 -0.001691893 -0.003307260 0.001040726 0.002957626 0.004833697 0.002377624 -0.000325452 -0.000203552 -0.006559041 -0.004486688 -0.002025308 -0.006039547 -0.001910723 -0.000666479 -0.002149059 -0.000665036 -0.000964399 -0.013105819 -0.004169094 0.001328629 -0.014813287 -0.004739232 -0.003325527 0.008676047 0.002827941 0.087789113 0.020467356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -680.677798583972 -680.677853806601 -0.000055222630 -680.677840919114 0.000012887488 -680.677857646099 -0.000016726985 -680.677858099608 -0.000000453510 -680.677858247411 -0.000000147802 -680.677858258748 -0.000000011338 -680.677858261407 -0.000000002659 -680.677858261708 -0.000000000301 -680.677858261731 -0.000000000023 -680.677858261736 -0.000000000005 -680.677858262 11 6.774200803857e+02 -3.234334035626e+03 1.053437933621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 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 -18.756209 -18.736285 -14.076477 -14.051607 -14.029032 -14.027317 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0.603262 0.649429 0.650474 0.665762 0.723493 0.751296 0.776400 0.786336 0.786706 0.795447 0.809711 0.824873 0.836818 0.843655 0.873553 0.901731 0.932999 0.947269 0.973009 1.001483 1.023333 1.036584 1.057602 1.063875 1.066987 1.072643 1.080939 1.100325 1.102603 1.129479 1.205732 1.208800 1.281932 1.311899 1.358574 1.411740 1.478159 1.650834 1.686638 22.292459 22.378278 22.495504 22.525371 22.603166 22.612580 22.620975 22.685870 31.430824 31.454789 31.473107 31.479047 41.522707 41.554804 29.117712 29.117758 22.044610 22.045747 22.048203 22.045841 15.959677 15.958378 15.955435 15.947864 15.960575 15.954200 15.956650 15.956915 2.330373 2.469312 2.213077 1.974268 2.192716 2.162374 1.679867 1.588620 1.354689 1.715653 1.566299 1.695874 1.413534 1.667880 1.547111 1.490582 1.324632 1.632067 1.266611 1.320723 1.264143 1.155632 1.281993 2.275171 1.011638 2.360575 1.313412 1.425538 1.248421 1.509685 1.170907 1.955888 1.601295 2.385151 2.008253 1.934745 1.767199 2.364570 1.754499 1.889548 2.071793 2.335300 1.302460 1.335817 1.272162 1.487072 1.984013 2.105900 1.036378 1.211735 1.506657 1.024863 1.700981 1.742275 1.462675 1.019805 1.495640 0.996537 1.204904 1.625234 1.770198 1.292955 2.072592 1.274804 1.614762 1.265767 1.509929 1.349975 1.432730 1.537466 1.779680 1.396729 1.034908 1.272815 1.506079 1.506028 2.225548 1.881316 2.228587 2.379912 2.007209 1.863489 2.459295 2.299894 2.855927 2.086499 2.065570 1.730046 3.131398 2.169765 1.985170 2.899023 2.085670 1.989414 2.398021 2.328897 2.126520 2.054120 1.945517 2.104545 2.283119 2.580290 2.481607 2.656537 2.714329 2.639709 2.892418 2.925800 2.850376 3.075952 3.735373 2.963892 2.797336 3.164847 3.161171 2.857265 2.730512 2.799539 2.932387 2.933316 2.547690 3.024484 2.700434 2.758244 2.546917 2.698213 2.748849 2.531912 3.104521 3.018526 3.420697 3.917217 3.472528 3.714508 5.098675 5.113566 57.410394 57.397265 57.414204 57.394999 57.397401 57.408938 57.374607 57.394696 80.072661 80.074175 80.074030 80.058821 105.846939 105.844988 6.774200803857D+02 PT850.200S Thu Jan 4 22:34:20 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N C C C C C C C C H H H H H H H H H H H H -0.233222 -0.247030 -0.413184 -0.447015 -0.649292 -0.006552 -0.039514 -0.680669 -0.680594 0.312433 -0.125487 0.132844 0.169773 -0.305639 0.255639 0.225111 0.203515 0.241975 0.241976 0.225107 0.203502 0.291210 0.331641 0.322165 0.335807 0.335501 0.00000 -14.02732 -10.05573 -10.01803 -9.98380 -9.96386 -9.96137 -9.95207 -9.90531 -9.90524 -0.98945 -0.95070 -0.89865 -0.87135 -0.85031 -0.83294 -0.75090 -0.72210 -0.63874 -0.63562 -0.58909 -0.56740 -0.56303 -0.54055 -0.52016 -0.50004 -0.44744 -0.42806 -0.42657 -0.41439 -0.40765 -0.39215 -0.37678 -0.37345 -0.36025 -0.35374 -0.35183 -0.33612 -0.32659 -0.31919 -0.31811 -0.31625 -0.30914 -0.24210 -0.23986 -0.23424 -0.21901 -0.21287 -0.09412 -0.03923 -0.02474 -0.01103 0.01333 0.04756 0.06435 0.08246 0.08827 0.08987 0.09615 0.10257 0.10584 0.12952 0.13260 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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 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 -18.75621 -18.73629 -14.07648 -14.05161 -14.02903 -14.02732 -10.05573 -10.01803 -9.98380 -9.96386 -9.96137 -9.95207 -9.90531 -9.90524 -0.98945 -0.95070 -0.89865 -0.87135 -0.85031 -0.83294 -0.75090 -0.72210 -0.63874 -0.63562 -0.58909 -0.56740 -0.56303 -0.54055 -0.52016 -0.50004 -0.44744 -0.42806 -0.42657 -0.41439 -0.40765 -0.39215 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1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13252 0.85919 0.97470 0.85332 1.29241 1.02297 1.06678 0.44789 0.23228 0.38055 1.13252 0.85920 0.97326 0.85720 1.30042 1.02676 1.04983 0.46680 0.23224 0.37504 1.15914 0.83119 0.82181 0.71194 0.95821 0.98576 1.17087 0.12917 0.17231 0.46464 1.15913 0.83115 0.82773 0.71671 0.97098 1.00708 1.14759 0.13304 0.19088 0.43937 1.15912 0.83130 0.82503 0.73240 0.96890 1.00882 1.16517 0.20180 0.23543 0.50923 1.16043 0.82964 0.94964 0.77057 0.79278 1.03788 0.87414 0.21412 0.16793 0.23792 1.17438 0.81419 0.73510 0.54252 0.74835 0.94139 0.89008 0.00482 0.16141 0.03402 1.17426 0.81434 0.72652 0.68589 0.91407 0.91996 0.87264 0.20572 0.20683 0.14481 1.17426 0.81434 0.72655 0.68570 0.91259 0.89827 0.89571 0.20322 0.17821 0.17578 1.17447 0.81442 0.79327 0.11326 0.84362 0.85827 0.79404 0.09616 0.05439 0.14641 1.17445 0.81406 0.77038 0.51099 0.86658 0.96143 0.73533 -0.02790 0.15279 0.16654 1.17418 0.81414 0.73983 0.41204 0.91383 0.84791 0.90471 -0.08325 -0.09832 0.23179 1.17455 0.81406 0.79218 0.22134 0.86945 0.85701 0.75420 0.11225 0.07054 0.15747 1.17460 0.81362 0.78343 0.36805 0.78604 0.93870 0.80689 0.28999 0.13775 0.21117 0.51028 0.23136 0.50893 0.26801 0.50950 0.29225 0.50941 0.25214 0.50941 0.25215 0.50894 0.26807 0.50950 0.29225 0.49597 0.21393 0.49051 0.17459 0.49546 0.17557 0.48879 0.16638 0.48744 0.17331 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N C C C C C C C C H H H H H H H H H H H H -0.262606 -0.273260 -0.405036 -0.423667 -0.637197 -0.035067 -0.046245 -0.665025 -0.664638 0.311683 -0.124630 0.143144 0.176944 -0.310237 0.258359 0.223054 0.198250 0.238449 0.238443 0.222991 0.198249 0.290098 0.334898 0.328969 0.344830 0.339247 0.00000 1.39961322e+00 -1.39623172e+00 -4.70975071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5575 -3.5489 -1.1971 5.1656 -57.5177 -100.9279 -86.0532 -3.4718 -1.5238 -5.2477 23.9819 -19.4283 -4.5536 -3.4718 -1.5238 -5.2477 -73.8418 15.2732 3.8880 34.8559 -16.5170 -4.4967 -0.2686 4.7881 0.4157 12.9291 -4004.4011 -861.7076 -304.9858 83.5375 45.3565 -47.6899 -117.9995 45.9601 -80.4868 -1097.3225 -946.5648 -184.9541 -55.0244 -5.8097 1.9894 0 -680.6778583 9.05E-9 1.905E-4 17.82997,-14.4444672,-3.3855028,-2.5811956,-1.1328876,-3.9015669 C01 [X(C8H12N4O2)] 1.3996132 -1.3962317 -0.4709751 @ 0.000063646 0.000240894 0.000060531 -0.000114539 0.000014915 0.000003473 0.000136777 0.000002563 -0.000036841 0.000418709 0.000067435 0.000007940 -0.000056942 0.000121673 0.000038159 0.000085397 0.000889869 0.000303068 -0.000145654 0.000039484 0.000014376 0.000071552 -0.000028239 -0.000000557 0.000094647 -0.000022757 -0.000003858 -0.000435591 -0.000310504 -0.000027555 0.000013000 0.000206442 0.000058673 -0.000253209 0.000099013 0.000047751 0.000324000 -0.000201507 -0.000047543 -0.000043622 -0.000911944 -0.000339417 -0.000044693 -0.000196267 -0.000054088 0.000012564 0.000013995 -0.000032794 -0.000021509 0.000045942 0.000004940 0.000006249 0.000007697 -0.000028446 0.000006508 -0.000014382 0.000020935 0.000016279 -0.000005501 0.000032482 -0.000030920 0.000045349 0.000021093 0.000086539 0.000056452 0.000008345 -0.000083025 0.000004987 -0.000003189 -0.000023119 -0.000120175 -0.000031991 -0.000053107 0.000024769 0.000005694 -0.000029939 -0.000070205 -0.000021177 184.11119999999994 AuxInfo=1/0/N:8,9,14,11,7,12,13,10,6,5,4,3,2,1/E:(1,2)/CRV:3.2,4.3,6.3,7.3,8.3,9.1,13.1,14.1/rA:26O1O1NNNN1CCCC3C3C3C3C2HHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s1s3s4;s4;s11;s2s5s12;s6s12;s7;s8;s8;s8;s9;s9;s9;s3;s4;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000230005 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.11119999999994 0 1 AuxInfo=1/0/N:8,9,14,11,7,12,13,10,6,5,4,3,2,1/E:(1,2)/CRV:3.2,4.3,6.3,7.3,8.3,9.1,13.1,14.1/rA:26O1O1NNNN1CCCC3C3C3C3C2HHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s1s3s4;s4;s11;s2s5s12;s6s12;s7;s8;s8;s8;s9;s9;s9;s3;s4;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15824.inp" -scrdir="/scratch/" chk=000230005-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 000230005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000929 0.000194 0.020811 0.007918 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.417781e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 822.7981586411 164 384 164 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.11119999999994 AuxInfo=1/0/N:8,9,14,11,7,12,13,10,6,5,4,3,2,1/E:(1,2)/CRV:3.2,4.3,6.3,7.3,8.3,9.1,13.1,14.1/rA:26O1O1NNNN1CCCC3C3C3C3C2HHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s1s3s4;s4;s11;s2s5s12;s6s12;s7;s8;s8;s8;s9;s9;s9;s3;s4;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.883769 0.000000 2.347438 6.369178 0.000000 2.355585 4.197139 2.353721 0.000000 6.407525 2.326515 7.238473 4.884761 0.000000 6.006442 4.860200 5.548885 3.683207 3.617346 0.000000 2.907934 7.539137 1.483444 3.759517 8.618481 7.026634 0.000000 3.984751 8.468609 2.486889 4.662141 9.453802 7.655724 1.544824 0.000000 3.977876 8.460533 2.486754 4.657007 9.446024 7.650082 1.544895 2.564449 0.000000 1.260251 5.056848 1.380506 1.438940 6.147950 5.086747 2.506414 3.556154 3.551368 0.000000 2.819362 2.825836 3.640622 1.373350 3.697612 3.541394 4.949909 5.872233 5.865673 2.456615 0.000000 4.203465 2.427392 4.794921 2.442044 2.445542 2.629969 6.190574 7.042947 7.035954 3.753799 1.384256 0.000000 5.071131 1.268311 6.107196 3.779791 1.383575 3.650477 7.424181 8.306588 8.298855 4.923585 2.476300 1.505920 0.000000 5.095429 3.713782 5.053042 2.895943 2.847365 1.202452 6.529717 7.267236 7.260819 4.334739 2.444025 1.427522 2.558664 0.000000 2.384150 7.248225 2.065514 3.925308 8.599233 7.466856 1.104475 2.176155 2.176049 2.503990 4.905256 6.243123 7.319914 6.811618 0.000000 4.678182 9.351989 3.442970 5.663300 10.460213 8.747403 2.186810 1.104584 2.810111 4.452595 6.833570 8.054155 9.273667 8.337718 2.530411 0.000000 4.723771 8.923340 2.790035 4.909144 9.658543 7.471536 2.202624 1.107292 2.834827 4.039200 6.208904 7.249775 8.610236 7.256232 3.105571 1.785299 0.000000 3.825005 8.068497 2.734621 4.519803 9.092947 7.499474 2.195523 1.103602 3.524043 3.493057 5.607297 6.757023 7.946751 7.051302 2.511329 1.790005 1.794412 0.000000 3.812711 8.053421 2.733552 4.509758 9.078142 7.488168 2.195550 3.524027 1.103628 3.484107 5.594718 6.743552 7.932087 7.038711 2.511726 3.818250 3.849130 4.367743 0.000000 4.671131 9.343536 3.442800 5.658580 10.452412 8.742434 2.186810 2.811062 1.104603 4.448092 6.827158 8.047384 9.265854 8.331817 2.529400 2.604564 3.179793 3.818476 1.789850 0.000000 4.718782 8.916975 2.791023 4.905633 9.652396 7.467278 2.202854 2.834164 1.107288 4.036091 6.204047 7.244419 8.604179 7.251312 3.105633 3.177019 2.654868 3.849133 1.794481 1.785414 0.000000 3.250090 6.699716 1.022870 2.506757 7.244075 5.065468 2.153989 2.810618 2.812839 2.095090 3.879754 4.820207 6.247126 4.781110 2.985382 3.832669 2.699157 3.122370 3.124499 3.834745 2.702840 0.000000 3.263656 4.807512 2.520249 1.025810 5.037599 3.048922 4.003679 4.767633 4.763470 2.142129 2.069529 2.660365 4.145552 2.564839 4.422383 5.827771 4.778623 4.702317 4.693818 5.824235 4.775935 2.238361 0.000000 2.456763 2.468662 3.978141 2.100877 4.018268 4.581294 5.078421 6.055212 6.048231 2.623807 1.096112 2.144569 2.649707 3.432877 4.791057 6.916104 6.567739 5.739146 5.726035 6.908918 6.562516 4.456526 3.009555 0.000000 6.810918 3.248706 7.320992 5.002107 1.019598 2.941571 8.759006 9.539942 9.532720 6.368733 4.002862 2.628916 2.114088 2.475305 8.866325 10.585899 9.627807 9.216082 9.202159 10.578816 9.622166 7.182986 4.944626 4.553230 0.000000 7.120460 2.549307 8.135062 5.787432 1.018750 4.595684 9.478795 10.329999 10.321805 6.983948 4.529453 3.377092 2.067038 3.865760 9.386437 11.313820 10.584218 9.936177 9.920718 11.305454 10.577666 8.196906 6.012235 4.674896 1.761493 0.000000 C8H12N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.11119999999994 AuxInfo=1/0/N:8,9,14,11,7,12,13,10,6,5,4,3,2,1/E:(1,2)/CRV:3.2,4.3,6.3,7.3,8.3,9.1,13.1,14.1/rA:26O1O1NNNN1CCCC3C3C3C3C2HHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s1s3s4;s4;s11;s2s5s12;s6s12;s7;s8;s8;s8;s9;s9;s9;s3;s4;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5055758 0.2531349 0.2276411 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= 5886 NPrTT= 30220 LenC2= 5139 LenP2D= 17049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.69D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -680.305651498077 -679.527780503734 0.777870994343 -680.199922153724 -0.672141649990 -680.502943372212 -0.303021218488 -680.579226587662 -0.076283215450 -680.665746674032 -0.086520086370 -680.674203061599 -0.008456387567 -680.677102824279 -0.002899762680 -680.677669275674 -0.000566451395 -680.677738532877 -0.000069257204 -680.677746633591 -0.000008100713 -680.677748710014 -0.000002076423 -680.677865964367 -0.000117254353 -680.677866069883 -0.000000105516 -680.677866045666 0.000000024217 -680.677866127141 -0.000000081475 -680.677866136520 -0.000000009379 -680.677866136766 -0.000000000247 -680.677866136892 -0.000000000125 -680.677866136904 -0.000000000012 -680.677866136895 0.000000000008 -680.677866137 21 6.774200401069e+02 -3.234333873135e+03 1.053437808250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790979. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 3.90D+02 1.52D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 1.90D+02 2.87D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 9.40D-01 1.21D-01. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 5.84D-04 2.92D-03. 53 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 7.60D-08 4.89D-05. 10 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 6.62D-12 3.51D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 1.09D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 377 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.871 7.395 132.553 0.041 0.009 69.954 306.624 33.240 317.296 0.126 0.034 98.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT895.500S Thu Jan 4 22:38:07 2018 -18.75622 -18.73628 -14.07648 -14.05162 -14.02903 -14.02731 -10.05574 -10.01803 -9.98380 -9.96386 -9.96138 -9.95207 -9.90531 -9.90525 -0.98946 -0.95069 -0.89866 -0.87136 -0.85031 -0.83294 -0.75090 -0.72211 -0.63874 -0.63562 -0.58909 -0.56740 -0.56304 -0.54055 -0.52016 -0.50004 -0.44744 -0.42806 -0.42658 -0.41439 -0.40765 -0.39215 -0.37677 -0.37346 -0.36025 -0.35373 -0.35183 -0.33612 -0.32659 -0.31919 -0.31811 -0.31626 -0.30914 -0.24211 -0.23986 -0.23424 -0.21901 -0.21287 -0.09412 -0.03923 -0.02474 -0.01104 0.01333 0.04756 0.06434 0.08246 0.08826 0.08987 0.09614 0.10256 0.10584 0.12951 0.13259 0.14282 0.14856 0.16132 0.16478 0.17177 0.17351 0.19201 0.19779 0.19782 0.22508 0.23144 0.23862 0.24890 0.26295 0.26361 0.26908 0.27509 0.30527 0.31180 0.31522 0.32013 0.32224 0.33025 0.33183 0.34436 0.36192 0.37717 0.38038 0.38367 0.40142 0.40931 0.41873 0.44099 0.44582 0.46155 0.48825 0.49930 0.50077 0.50754 0.52572 0.54401 0.55047 0.57774 0.60165 0.60325 0.64940 0.65045 0.66575 0.72348 0.75129 0.77640 0.78632 0.78670 0.79544 0.80971 0.82488 0.83682 0.84365 0.87357 0.90173 0.93300 0.94727 0.97301 1.00149 1.02333 1.03657 1.05759 1.06388 1.06701 1.07264 1.08093 1.10033 1.10260 1.12948 1.20573 1.20879 1.28189 1.31191 1.35857 1.41172 1.47813 1.65082 1.68663 22.29246 22.37827 22.49550 22.52537 22.60317 22.61258 22.62097 22.68587 31.43082 31.45478 31.47310 31.47905 41.52270 41.55481 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N C C C C C C C C H H H H H H H H H H H H -0.262519 -0.273265 -0.404987 -0.423570 -0.637189 -0.035058 -0.046233 -0.665026 -0.664740 0.311458 -0.124861 0.143313 0.176912 -0.310306 0.258388 0.223054 0.198252 0.238462 0.238458 0.223008 0.198279 0.290120 0.334894 0.329078 0.344833 0.339245 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 O O N N N N C C C C C C C C -0.262519 -0.273265 -0.114866 -0.088676 0.046889 -0.035058 0.212154 -0.005258 -0.004995 0.311458 0.204217 0.143313 0.176912 -0.310306 0.00000 -1.42873741e+00 1.44518590e+00 -1.20583043e-03 2.01870750e+02 7.39535742e+00 1.32552587e+02 4.12417272e-02 8.51401108e-03 6.99541168e+01 -2.8682 0.0006 0.0006 0.0006 0.5094 8.5364 21.3530 44.3285 52.7662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7150 44.2502 52.6846 57.7425 73.1964 123.3317 128.1645 157.6815 213.1136 224.3398 237.7548 246.8639 272.1540 317.7521 350.2927 390.5036 419.5847 439.9494 483.0404 498.1047 521.7849 526.5002 548.9742 605.8882 608.4077 685.5174 687.4428 708.9235 739.5238 813.4951 845.9204 922.3614 930.7735 940.6174 991.9761 1007.3901 1055.0342 1108.3010 1140.8533 1143.9725 1173.6060 1205.8756 1264.5326 1319.3241 1327.5133 1338.0370 1354.2825 1380.1053 1396.8024 1447.6870 1463.2657 1467.3406 1472.5859 1484.0685 1498.0780 1578.8892 1618.3657 1652.0657 1682.3468 2128.7903 2977.7936 2980.4595 3042.2102 3070.7696 3083.4088 3093.5879 3097.8681 3158.2109 3486.5977 3517.9950 3527.1459 3673.3721 3.0144 4.9984 5.0825 6.2963 5.1822 7.9331 6.2907 4.7930 1.0274 4.7205 3.5477 1.3493 3.4224 2.3607 2.9520 1.9718 4.7674 2.6827 5.6883 1.8771 1.2934 4.9968 1.5720 1.7620 4.4307 6.2084 2.1166 4.5863 4.8786 4.5287 2.5048 1.2461 2.7178 1.3686 3.4526 1.2981 1.8609 3.5826 1.9834 2.3451 2.0337 2.2748 1.6841 3.2191 1.3784 1.3274 3.3374 1.2130 1.2209 1.8889 1.0483 1.0476 1.1996 1.0530 1.4950 2.5121 2.0679 5.1091 5.1565 12.5908 1.0367 1.0377 1.0860 1.0986 1.0967 1.1006 1.1003 1.0924 1.0771 1.0453 1.0772 1.1043 0.0004 0.0058 0.0083 0.0124 0.0164 0.0711 0.0609 0.0702 0.0275 0.1400 0.1182 0.0484 0.1494 0.1404 0.2134 0.1772 0.4945 0.3059 0.7820 0.2744 0.2075 0.8161 0.2791 0.3811 0.9663 1.7190 0.5893 1.3580 1.5720 1.7658 1.0560 0.6246 1.3873 0.7134 2.0017 0.7762 1.2204 2.5928 1.5209 1.8082 1.6503 1.9489 1.5866 3.3013 1.4312 1.4002 3.6064 1.3613 1.4035 2.3324 1.3225 1.3289 1.5327 1.3665 1.9769 3.6897 3.1910 8.2159 8.5988 33.6179 5.4162 5.4312 5.9220 6.1037 6.1432 6.2059 6.2212 6.4198 7.7149 7.6223 7.8958 8.7796 0.5403 4.7063 2.4618 1.3817 12.9204 8.0314 12.6827 0.7298 0.0001 0.4319 4.4839 4.0911 24.5828 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