Gaussian 09 GINC-KIMIK2031 CBGUSER 000253222 EM64L-G09RevD.01 15-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 168.11179999999996 0 1 AuxInfo=1/0/N:13,9,10,12,8,6,11,7,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,11.2,13.1/rA:25O1NNN2N2C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;;s1s4s8;s5s10;s10;s2;s8;s9;s9;s9;s10;s10;s3;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1955.inp" -scrdir="/scratch/" chk=000253222.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 000253222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 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 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 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 (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 2 2 3 3 3 4 4 5 6 6 8 8 9 9 9 10 10 10 10 12 13 13 13 11 6 7 14 5 7 21 7 11 12 8 9 11 15 16 17 18 12 13 19 20 22 23 24 25 1.2084 1.4149 1.4208 1.0213 1.383 1.4325 1.0382 1.3171 1.4435 1.3015 1.3566 1.4901 1.4731 1.0878 1.101 1.103 1.1012 1.5063 1.5253 1.112 1.1123 1.0987 1.0976 1.0965 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 6 7 5 5 7 7 3 2 2 8 2 2 3 6 6 11 6 6 6 16 16 17 12 12 12 13 13 19 1 1 4 5 5 10 10 10 10 23 23 24 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 14 14 7 21 21 11 12 8 9 9 3 4 4 11 15 15 16 17 18 17 18 18 13 19 20 19 20 20 4 8 8 10 22 22 23 24 25 24 25 25 117.8695 121.4382 120.6802 115.7531 120.4536 113.6614 120.7869 119.1261 119.6995 115.3973 124.903 117.9744 123.9018 117.9516 122.5173 122.1909 115.2916 112.2138 111.535 112.1597 106.4299 107.7322 106.4087 111.0201 111.1784 108.5666 109.9984 110.4291 105.5004 119.445 125.365 115.1868 117.8547 126.7729 115.3724 111.5743 112.1411 110.9705 107.4574 107.2064 107.2374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 14 6 6 14 14 7 21 5 5 21 21 11 11 7 7 3 3 2 2 9 9 2 2 2 8 8 8 6 6 15 15 13 13 19 19 20 20 12 12 12 19 19 19 20 20 20 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 6 7 7 7 7 5 5 7 7 7 7 7 7 11 11 12 12 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 9 8 9 3 4 3 4 12 12 2 4 2 4 2 3 1 8 10 22 11 15 11 15 16 17 18 16 17 18 1 4 1 4 5 22 5 22 5 22 23 24 25 23 24 25 23 24 25 -0.4706 179.6882 -179.2118 0.947 174.0626 -1.0612 -7.1862 177.6899 165.8434 22.6622 32.2801 -152.3009 177.9455 -6.6355 2.3425 -172.7824 178.6045 -2.0016 176.4331 -3.5394 0.6509 -179.5341 -179.524 0.291 -60.6407 -179.9547 60.7951 119.5275 0.2134 -119.0367 179.8845 0.5317 0.0577 -179.2951 -133.4026 46.573 -10.5969 169.3787 105.0279 -74.9965 59.1178 -61.4907 178.604 -64.3667 175.0247 55.1194 179.5907 58.9821 -60.9232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4711 LenP2D= 15853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.27D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00421 0.00896 0.00929 0.01229 0.01315 0.01375 0.01554 0.01576 0.01758 0.01821 0.01968 0.02213 0.02696 0.04149 0.04972 0.05398 0.05555 0.05622 0.05809 0.07255 0.07383 0.09335 0.12815 0.14669 0.15959 0.15981 0.16000 0.16000 0.16005 0.16010 0.16031 0.16088 0.16315 0.21928 0.22035 0.22397 0.23298 0.23597 0.24304 0.24961 0.25017 0.26002 0.28613 0.29975 0.31983 0.32326 0.32492 0.33352 0.33504 0.33564 0.33591 0.33821 0.33966 0.34009 0.34082 0.35020 0.35746 0.37427 0.40745 0.41288 0.41718 0.42972 0.44146 0.49485 0.52121 0.63599 0.68597 0.89762 RFO step: Lambda=-3.48698381D-07. 1 2 3 0.00192372 0.00000294 0.00000000 0.00000173 0.00000084 0.00000084 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 D49 2.39219 2.65108 2.62436 1.93800 2.61641 2.64002 1.94325 2.49563 2.71269 2.47744 2.60170 2.84972 2.80191 2.06423 2.09146 2.07990 2.09159 2.84851 2.93137 2.08725 2.09670 2.09478 2.08669 2.08964 2.08734 2.08162 2.15596 2.04561 2.08418 2.17007 2.02894 2.07073 2.07874 2.06106 2.02959 2.19254 2.01531 2.19451 2.07337 2.12919 2.10442 2.04957 1.94223 1.92484 1.94284 1.88621 1.87962 1.88596 1.95694 1.90043 1.90414 1.93003 1.89973 1.87041 2.11260 2.14131 2.02927 2.11018 2.12692 2.04603 1.93675 1.94187 1.92864 1.88465 1.88891 1.88101 -0.00156 3.13956 3.14067 -0.00139 -3.14036 0.00176 0.00063 -3.14044 3.13546 -0.00461 -0.00348 3.13762 3.13671 -0.00537 -0.00024 -3.14129 3.14007 -0.00127 3.13522 0.00573 0.00005 -3.14136 -3.14103 0.00075 -1.04399 -3.13710 1.05287 2.09710 0.00398 -2.08923 -3.13996 0.00138 0.00145 -3.14040 -2.14907 0.98097 -0.00762 3.12242 2.02836 -1.12479 1.08310 -1.01577 -3.10464 -1.04151 -3.14038 1.05394 -3.09178 1.09253 -0.99634 0.00022 -0.00003 0.00007 0.00005 0.00003 0.00005 -0.00003 0.00020 -0.00008 0.00003 0.00003 0.00002 -0.00012 -0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00005 0.00000 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 0.00008 -0.00006 -0.00003 -0.00006 0.00009 -0.00004 -0.00007 0.00002 0.00003 -0.00004 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 0.00007 -0.00005 0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00004 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00005 -0.00002 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00005 -0.00005 0.00003 0.00016 -0.00002 -0.00004 -0.00005 0.00002 0.00006 0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00005 0.00003 -0.00008 -0.00001 -0.00006 0.00008 -0.00008 0.00018 -0.00004 0.00006 -0.00001 0.00001 0.00005 -0.00006 -0.00004 -0.00006 0.00010 -0.00009 -0.00004 -0.00005 0.00008 0.00003 0.00008 0.00002 -0.00004 -0.00005 0.00003 -0.00001 0.00005 -0.00003 -0.00003 0.00006 0.00010 -0.00014 0.00005 0.00002 -0.00008 -0.00003 0.00003 0.00003 0.00003 -0.00003 0.00009 0.00022 0.00033 0.00071 -0.00023 0.00049 -0.00045 0.00018 0.00159 0.00021 0.00108 -0.00109 -0.00022 0.00035 -0.00062 -0.00017 -0.00022 -0.00006 -0.00018 0.00013 0.00021 0.00000 0.00009 -0.00008 -0.00009 -0.00014 0.00005 0.00003 -0.00002 -0.00006 -0.00001 -0.00014 -0.00009 -0.00083 -0.00071 -0.00081 -0.00069 -0.00080 -0.00068 -0.00022 -0.00023 -0.00019 -0.00020 -0.00021 -0.00017 -0.00028 -0.00028 -0.00025 0.00022 -0.00005 0.00010 0.00009 -0.00011 0.00008 -0.00005 0.00032 -0.00016 -0.00001 0.00005 0.00009 -0.00026 -0.00007 -0.00003 -0.00006 -0.00008 -0.00013 0.00031 -0.00003 -0.00005 -0.00002 -0.00011 -0.00007 -0.00006 -0.00003 0.00039 -0.00036 -0.00015 -0.00023 0.00038 -0.00008 -0.00047 0.00003 0.00008 -0.00011 0.00002 -0.00007 0.00005 -0.00001 -0.00009 0.00010 0.00004 -0.00010 -0.00006 0.00005 -0.00004 0.00013 -0.00011 0.00011 0.00015 -0.00021 -0.00017 0.00025 -0.00007 -0.00009 0.00016 -0.00021 -0.00003 0.00023 -0.00007 0.00000 -0.00014 0.00007 0.00008 0.00008 0.00031 0.00030 0.00068 0.00067 0.00059 -0.00029 0.00024 -0.00063 -0.00053 -0.00031 0.00037 0.00118 0.00016 0.00097 0.00006 -0.00084 0.00030 0.00011 -0.00033 0.00075 -0.00014 -0.00022 -0.00013 -0.00020 0.00023 0.00022 0.00017 0.00022 0.00020 0.00016 -0.00025 -0.00007 -0.00018 0.00000 0.00392 0.00290 0.00367 0.00264 0.00411 0.00308 -0.00038 -0.00041 -0.00043 -0.00030 -0.00034 -0.00035 -0.00038 -0.00042 -0.00043 0.00029 -0.00009 0.00005 0.00012 0.00005 0.00006 -0.00009 0.00027 -0.00014 0.00006 0.00011 0.00010 -0.00027 -0.00006 -0.00002 -0.00007 -0.00007 -0.00015 0.00028 -0.00002 -0.00006 0.00001 -0.00009 -0.00006 -0.00005 0.00002 0.00041 -0.00043 -0.00016 -0.00030 0.00046 -0.00016 -0.00029 -0.00001 0.00013 -0.00012 0.00003 -0.00002 -0.00001 -0.00005 -0.00015 0.00020 -0.00005 -0.00014 -0.00011 0.00013 -0.00001 0.00021 -0.00009 0.00007 0.00010 -0.00018 -0.00018 0.00030 -0.00010 -0.00012 0.00022 -0.00012 -0.00017 0.00028 -0.00005 -0.00007 -0.00018 0.00010 0.00011 0.00011 0.00029 0.00039 0.00090 0.00099 0.00130 -0.00051 0.00073 -0.00108 -0.00035 0.00129 0.00059 0.00227 -0.00093 0.00075 0.00041 -0.00146 0.00013 -0.00011 -0.00038 0.00056 -0.00002 -0.00001 -0.00013 -0.00012 0.00016 0.00012 0.00003 0.00026 0.00023 0.00014 -0.00031 -0.00008 -0.00032 -0.00009 0.00309 0.00219 0.00286 0.00195 0.00331 0.00241 -0.00060 -0.00064 -0.00062 -0.00051 -0.00055 -0.00052 -0.00066 -0.00070 -0.00067 2.39248 2.65099 2.62441 1.93811 2.61646 2.64008 1.94317 2.49589 2.71254 2.47750 2.60181 2.84982 2.80164 2.06417 2.09144 2.07983 2.09152 2.84836 2.93165 2.08722 2.09663 2.09479 2.08660 2.08958 2.08729 2.08164 2.15637 2.04518 2.08401 2.16977 2.02940 2.07056 2.07844 2.06105 2.02972 2.19242 2.01534 2.19448 2.07336 2.12914 2.10427 2.04977 1.94219 1.92469 1.94273 1.88633 1.87960 1.88617 1.95686 1.90051 1.90424 1.92985 1.89955 1.87071 2.11250 2.14119 2.02949 2.11006 2.12674 2.04631 1.93670 1.94180 1.92846 1.88475 1.88902 1.88112 -0.00128 3.13995 3.14157 -0.00039 -3.13906 0.00124 0.00136 -3.14152 3.13511 -0.00332 -0.00289 3.13989 3.13578 -0.00462 0.00017 3.14044 3.14019 -0.00138 3.13484 0.00629 0.00003 -3.14136 -3.14116 0.00063 -1.04383 -3.13698 1.05290 2.09737 0.00422 -2.08909 -3.14027 0.00130 0.00113 -3.14049 -2.14598 0.98315 -0.00476 3.12437 2.03168 -1.12238 1.08250 -1.01641 -3.10526 -1.04201 -3.14092 1.05342 -3.09244 1.09184 -0.99701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000041 0.008279 0.001925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.079752e-07 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 2 2 3 3 3 4 4 5 6 6 8 8 9 9 9 10 10 10 10 12 13 13 13 11 6 7 14 5 7 21 7 11 12 8 9 11 15 16 17 18 12 13 19 20 22 23 24 25 1.2659 1.4029 1.3888 1.0255 1.3845 1.397 1.0283 1.3206 1.4355 1.311 1.3768 1.508 1.4827 1.0923 1.1068 1.1006 1.1068 1.5074 1.5512 1.1045 1.1095 1.1085 1.1042 1.1058 1.1046 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 5 5 7 7 3 2 2 8 2 2 3 6 6 11 6 6 6 16 16 17 12 12 12 13 13 19 1 1 4 5 5 10 10 10 10 23 23 24 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 14 14 7 21 21 11 12 8 9 9 3 4 4 11 15 15 16 17 18 17 18 18 13 19 20 19 20 20 4 8 8 10 22 22 23 24 25 24 25 25 119.268 123.5274 117.2046 119.4145 124.336 116.2495 118.6439 119.1029 118.0899 116.2867 125.6234 115.4688 125.736 118.7952 121.9935 120.5745 117.432 111.2818 110.2852 111.3168 108.0717 107.6941 108.0577 112.1247 108.8869 109.0994 110.5825 108.8465 107.1666 121.0433 122.6881 116.2686 120.9045 121.8634 117.2287 110.9674 111.2611 110.5028 107.9824 108.2268 107.7738 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 14 14 6 6 14 14 7 21 5 5 21 21 11 11 7 7 3 3 2 2 9 9 2 2 2 8 8 8 6 6 15 15 13 13 19 19 20 20 12 12 12 19 19 19 20 20 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 6 7 7 7 7 5 5 7 7 7 7 7 7 11 11 12 12 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 9 8 9 3 4 3 4 12 12 2 4 2 4 2 3 1 8 10 22 11 15 11 15 16 17 18 16 17 18 1 4 1 4 5 22 5 22 5 22 23 24 25 23 24 25 23 24 -0.0896 179.8837 179.9471 -0.0795 -179.9296 0.1008 0.036 -179.9337 179.6486 -0.2641 -0.1994 179.7725 179.7202 -0.3079 -0.014 180.0172 179.9127 -0.0727 179.635 0.3281 0.0026 -179.9865 -179.968 0.0429 -59.8159 -179.7428 60.3251 120.1551 0.2282 -119.7038 -179.9063 0.0788 0.0831 -179.9318 -123.1327 56.2053 -0.4364 178.9016 116.2166 -64.4454 62.0569 -58.1995 -177.8829 -59.674 -179.9304 60.3862 -177.1461 62.5975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.11179999999996 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-0.69643 0.01016 -0.47384 -0.10607 0.33117 -0.03767 0.09933 0.55391 0.02267 0.00370 -0.04035 0.38158 0.39503 0.12591 0.45077 0.23323 -0.39892 0.07333 -0.03175 -0.25876 -0.00360 -0.47209 -0.12566 0.19122 -0.28001 -0.82044 0.12434 -0.42092 0.31815 0.19439 0.44158 0.07998 -0.05853 -0.12771 0.06996 0.19231 -0.35547 -0.15169 -0.76664 -0.89568 -0.43319 -0.11974 0.19049 -0.16729 0.30294 -0.49244 -0.11448 -0.02835 -0.58759 2.06975 0.27922 -0.00200 -1.12509 -0.93510 -0.09526 0.23734 0.16054 -0.24893 -0.02137 -0.11586 0.02844 0.00108 -0.01503 0.02185 -0.10472 0.00290 -0.07963 -0.00559 0.11520 0.00588 -0.02625 0.01891 0.01535 -0.01009 -0.00070 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13243 0.85924 0.97348 0.82665 1.25750 1.04602 1.10946 0.36096 0.33029 0.29187 1.15912 0.83120 0.82439 0.74267 0.98159 1.10699 1.03326 0.12938 0.37646 0.24273 1.15927 0.83100 0.83697 0.76633 0.93134 1.18418 0.94929 0.13007 0.42464 0.14642 1.15971 0.83037 0.88241 0.72294 0.96481 0.94626 1.03467 0.00145 0.27295 0.23800 1.15987 0.83021 0.90197 0.73209 0.98663 0.90081 0.99903 0.03711 0.28668 0.17046 1.17445 0.81408 0.77173 0.25754 0.81105 0.83078 0.90880 -0.13787 0.11789 -0.00606 1.17444 0.81441 0.78467 0.19539 0.85761 0.82010 0.84452 -0.02343 0.18698 0.18923 1.17429 0.81411 0.74815 0.53342 0.94491 0.83815 0.87300 0.23856 0.19767 0.09117 1.17415 0.81432 0.72324 0.72269 0.93988 0.92002 0.89499 0.25485 0.19470 0.16509 1.17426 0.81428 0.72845 0.61487 0.88771 0.91121 0.87962 0.08965 0.17027 0.12719 1.17447 0.81408 0.79299 0.25850 0.85432 0.80186 0.86917 0.11459 0.16649 0.14568 1.17440 0.81429 0.77154 0.45817 0.86969 0.78530 0.92981 0.03980 0.22202 0.17386 1.17422 0.81440 0.72682 0.67201 0.88412 0.91030 0.92651 0.14888 0.19819 0.22692 0.48367 0.17662 0.51144 0.23543 0.50752 0.24899 0.50707 0.23666 0.50766 0.24885 0.50808 0.26652 0.50831 0.27579 0.48348 0.20338 0.51401 0.26178 0.51252 0.25993 0.51432 0.27042 0.51355 0.25579 4.9802 3.2056 5.8091 8.2960 -70.9184 -78.6136 -89.1184 -11.2755 -19.3278 -2.8392 8.6317 0.9365 -9.5683 -11.2755 -19.3278 -2.8392 66.8213 -45.4727 140.1574 6.5361 8.0279 81.7550 55.0585 4.1966 43.3311 18.9008 -3721.2725 -338.0453 -1014.2096 -162.4175 -503.9697 -65.6615 -157.5748 -491.9294 -208.7748 -727.2068 -901.3398 -228.4081 -86.4206 -143.6150 -85.8479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11179999999996 AuxInfo=1/0/N:13,9,10,12,8,6,11,7,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,11.2,13.1/rA:25O1NNN2N2C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;;s1s4s8;s5s10;s10;s2;s8;s9;s9;s9;s10;s10;s3;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.088846 0.000000 4.691632 2.355621 0.000000 2.353147 2.411435 2.339477 0.000000 5.910303 2.674642 1.384542 3.598156 0.000000 3.656806 1.402894 3.651471 2.849982 4.076455 0.000000 3.526965 1.388752 1.397040 1.320628 2.401791 2.408681 0.000000 2.414178 2.383790 4.125185 2.478518 4.910213 1.376762 2.730107 0.000000 4.978856 2.473057 4.824473 4.352518 4.897277 1.508006 3.759317 2.566731 0.000000 8.359545 4.923650 3.724970 6.031593 2.453741 6.270984 4.855193 7.270383 6.747759 0.000000 1.265891 2.822967 3.655430 1.435492 4.772715 2.501399 2.371120 1.482709 3.925880 7.225594 0.000000 7.014135 3.985557 2.324088 4.663213 1.311005 5.387017 3.593880 6.197018 6.157743 1.507368 5.944867 0.000000 9.303851 6.017685 4.703911 6.985499 3.569620 7.350565 5.879195 8.316850 7.820535 1.551215 8.212239 2.537658 0.000000 5.109998 1.025543 2.483028 3.293589 2.226524 2.146898 2.069443 3.336865 2.683630 4.165702 3.844603 3.474120 5.289254 0.000000 2.671332 3.386385 5.217352 3.458905 5.978170 2.149099 3.821754 1.092343 2.825183 8.306155 2.209966 7.272895 9.351170 4.270495 0.000000 5.637535 2.783384 5.002995 4.831332 4.891937 2.170374 4.098610 3.290643 1.106753 6.532036 4.554456 6.083211 7.727075 2.738911 3.592282 0.000000 5.024129 3.398451 5.743646 4.907980 5.940962 2.153216 4.557789 2.692893 1.100636 7.845672 4.171234 7.218896 8.908463 3.751285 2.499046 1.786630 0.000000 5.635162 2.787540 5.009110 4.833546 4.897915 2.170866 4.102868 3.288702 1.106824 6.538015 4.553689 6.092115 7.450999 2.744833 3.588087 1.787341 1.786529 0.000000 8.326882 4.560859 3.922253 6.080243 2.539516 5.808945 4.806497 6.944590 6.064076 1.104523 7.124492 2.137757 2.197935 3.662150 7.922851 5.783446 7.163044 5.782029 0.000000 8.937041 5.584008 4.325601 6.615372 3.142816 6.918641 5.479675 7.901729 7.382940 1.109524 7.826582 2.144222 2.179281 4.841271 8.934786 7.034875 8.473525 7.276558 1.781692 0.000000 4.763960 3.276135 1.028326 2.499053 2.140220 4.467895 2.068803 4.706523 5.744483 4.123169 3.930270 2.619035 4.951032 3.505443 5.778801 5.957904 6.605706 5.965140 4.551523 4.631717 0.000000 7.143612 4.673370 2.583569 4.815730 2.117043 6.064258 3.976199 6.692804 6.998183 2.242767 6.201584 1.108511 2.866097 4.341025 7.784590 6.982131 8.022791 6.991682 3.122550 2.613851 2.421307 0.000000 9.012585 5.779545 4.628748 6.768338 3.583583 7.049894 5.686654 7.998766 7.502239 2.202606 7.930079 2.825627 1.104231 5.088219 9.003630 7.545192 8.561024 7.021380 2.550746 3.104906 4.925983 3.216720 0.000000 9.534090 6.587981 4.934654 7.209044 4.003979 7.960882 6.227675 8.807922 8.583822 2.207500 8.524687 2.800923 1.105791 5.971119 9.871962 8.526584 9.663380 8.280434 3.120941 2.550968 4.952759 2.682621 1.787746 0.000000 10.290419 6.820285 5.696249 7.978865 4.473162 8.111528 6.820463 9.163831 8.425640 2.196959 9.163905 3.490954 1.104575 6.002136 10.172509 8.247735 9.516089 7.998810 2.548420 2.503261 6.002369 3.879728 1.789528 1.785655 0.000000 1.6102274 0.3401502 0.2869741 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= 149 149 149 150 150 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 5253 NPrTT= 26874 LenC2= 4724 LenP2D= 15901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.29D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -605.134806229244 -604.257855950884 0.876950278359 -605.031865428734 -0.774009477850 -605.416193595294 -0.384328166560 -605.429900106164 -0.013706510871 -605.464758482951 -0.034858376786 -605.468029332625 -0.003270849675 -605.468349168424 -0.000319835799 -605.468482069437 -0.000132901013 -605.468503045131 -0.000020975694 -605.468506834750 -0.000003789619 -605.468505846840 0.000000987910 -605.468505403267 0.000000443573 -605.468506059198 -0.000000655932 -605.468506057813 0.000000001385 -605.468506089838 -0.000000032025 -605.468506091928 -0.000000002090 -605.468506092030 -0.000000000102 -605.468506092047 -0.000000000017 -605.468506092065 -0.000000000018 -605.468506092 20 6.029674720686e+02 -2.899934032339e+03 9.472794747255e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95936403e+00 1.26118090e+00 2.28548164e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.049150565 -0.034810224 -0.055008051 0.001347068 -0.011254320 -0.017145323 -0.024121788 -0.013180480 0.003469538 0.009574534 0.003117898 0.001291724 -0.000531997 0.010891863 -0.000664747 0.018687977 0.004800149 0.008331305 0.000673643 0.009726511 0.000733981 -0.010173896 -0.007906087 -0.013177129 -0.009617421 0.005665433 0.009114116 -0.003646203 -0.006716821 0.007788933 0.049016581 0.029536056 0.048344216 0.004409523 0.002361215 0.018054438 0.008210435 0.004419774 0.001575292 0.003696935 -0.001669278 -0.000946292 -0.003240569 0.002173757 0.003702499 0.003097832 -0.001734834 0.002635469 0.000771299 -0.001498537 -0.002417090 0.002990054 0.003100710 -0.000345364 -0.001203282 -0.002163115 -0.006371833 0.002605232 0.001186057 -0.000326991 -0.004638104 0.004234366 0.001171502 -0.002767516 -0.001164481 -0.007964864 -0.002141150 0.004128613 -0.001802774 0.003247169 -0.003350254 -0.004369440 0.002904210 0.000106028 0.004326884 0.055008051 0.014457545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -605.483091277073 -605.483128245224 -0.000036968151 -605.483128046436 0.000000198788 -605.483131233070 -0.000003186635 -605.483130803017 0.000000430053 -605.483131429832 -0.000000626815 -605.483131416760 0.000000013073 -605.483131447941 -0.000000031181 -605.483131448219 -0.000000000278 -605.483131448280 -0.000000000061 -605.483131448284 -0.000000000005 -605.483131448 11 6.026886003679e+02 -2.899019667842e+03 9.469213516813e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.708475 -14.075552 -14.067089 -14.060252 -13.985322 -10.025776 -9.980327 -9.975934 -9.960472 -9.924854 -9.920299 -9.906791 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0.899723 0.916992 0.947941 0.971791 0.988010 1.017065 1.042423 1.044126 1.051239 1.070031 1.083787 1.087147 1.110110 1.141982 1.159594 1.243051 1.273922 1.296330 1.319273 1.404796 1.410372 1.454833 1.727443 22.343580 22.412621 22.424114 22.503156 22.564601 22.605285 22.623611 22.693498 31.404226 31.466414 31.484244 31.541781 41.593118 29.117502 22.044936 22.047368 22.044044 22.045273 15.957490 15.958002 15.957441 15.955901 15.957854 15.955661 15.957951 15.953843 1.955213 2.136728 2.383275 2.051121 1.981488 1.640736 1.541867 1.543878 1.656234 1.599202 1.708150 1.640621 1.498937 1.328907 1.752814 1.500957 1.171436 1.070720 1.147898 1.087843 1.367274 1.453889 1.181889 1.259420 1.366825 1.189969 1.695560 1.754972 1.540195 1.416077 1.825059 1.959035 1.685290 1.917251 2.380302 1.797786 1.790887 2.050029 1.426780 1.423759 1.884352 1.220034 2.048204 1.075470 1.157557 1.454276 1.482016 1.670682 0.956076 1.160316 1.203576 0.972773 1.339757 1.308384 1.448422 1.892847 1.542445 1.271842 1.291234 1.706225 1.671350 1.607038 1.296683 1.585340 1.479606 1.722793 1.477694 1.454842 1.463304 1.214417 1.465380 2.169305 1.594002 1.450818 1.449923 2.224379 2.043469 2.820268 2.476610 2.605006 1.479657 1.572168 2.762409 2.421908 2.946831 2.201163 2.443884 3.192150 3.273631 2.036234 2.378220 2.185457 2.183856 2.171895 2.118330 2.396302 2.647736 2.377764 2.428808 2.649720 2.620898 2.616868 2.869988 2.963146 2.924970 2.960299 2.908992 2.709169 2.727583 2.985135 2.624382 2.530781 2.546871 2.628541 2.576408 2.764315 2.686724 2.591782 2.791504 2.712466 2.650292 2.814957 2.715460 3.426242 3.848957 3.964293 3.892770 5.196068 57.404432 57.407387 57.407934 57.401633 57.401048 57.389367 57.376636 57.391655 80.091693 80.071266 80.052511 80.071143 105.843539 6.026886003679D+02 PT1168.600S 2018-02-15T08:10:22.000+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 24 25 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 -0.187901 -0.427778 -0.359512 -0.053569 -0.004870 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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 -18.70847 -14.07555 -14.06709 -14.06025 -13.98532 -10.02578 -9.98033 -9.97593 -9.96047 -9.92485 -9.92030 -9.90679 -9.90412 -0.97572 -0.92550 -0.90436 -0.83286 -0.79221 -0.73351 -0.71185 -0.66165 -0.62027 -0.60157 -0.57241 -0.54684 -0.52624 -0.49890 -0.48281 -0.46850 -0.43058 -0.41799 -0.40022 -0.39673 -0.39220 -0.37263 -0.37026 -0.36829 -0.34778 -0.33517 -0.32416 -0.32323 -0.31610 -0.27896 -0.26606 -0.22091 -0.21016 -0.19846 -0.17591 -0.07392 -0.05193 -0.02257 0.04735 0.05490 0.07446 0.08395 0.08467 0.08876 0.09917 0.11352 0.12653 0.13876 0.14145 0.14908 0.15191 0.15763 0.16062 0.16413 0.17384 0.18268 0.18874 0.21619 0.23138 0.23443 0.24500 0.25060 0.25268 0.25790 0.26234 0.27793 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13253 0.85917 0.97549 0.85613 1.21716 1.05045 1.10201 0.36774 0.37446 0.30555 1.15908 0.83120 0.82596 0.72739 1.00009 1.12145 1.02127 0.14247 0.38409 0.21357 1.15913 0.83114 0.82711 0.73343 0.95396 1.16444 0.98819 0.14640 0.39744 0.18117 1.15970 0.83038 0.88114 0.72700 0.95482 0.95693 1.03445 -0.00695 0.30870 0.19704 1.15985 0.83027 0.89817 0.73107 0.99043 0.92823 0.96837 0.01390 0.28919 0.19087 1.17446 0.81410 0.77021 0.27418 0.81197 0.80734 0.92088 -0.11508 0.13766 -0.03285 1.17436 0.81443 0.78473 0.14651 0.86227 0.82365 0.86939 -0.01925 0.18409 0.18734 1.17433 0.81413 0.74878 0.54653 0.93806 0.82436 0.87265 0.22907 0.22295 0.06758 1.17417 0.81433 0.72313 0.72527 0.94100 0.91684 0.88370 0.25069 0.19347 0.16133 1.17427 0.81428 0.72823 0.62535 0.89044 0.90288 0.88120 0.10360 0.15029 0.13239 1.17454 0.81413 0.79043 0.28937 0.84333 0.77838 0.86812 0.10811 0.18836 0.13759 1.17442 0.81430 0.77121 0.46039 0.86519 0.80362 0.90560 0.03307 0.21770 0.17082 1.17426 0.81442 0.72644 0.68195 0.88348 0.89754 0.91875 0.16478 0.19024 0.21286 0.47774 0.17309 0.50941 0.24032 0.50559 0.25487 0.50791 0.23765 0.50555 0.25477 0.51068 0.26403 0.50866 0.27561 0.48320 0.19503 0.51254 0.27088 0.50989 0.26201 0.51029 0.27557 0.51029 0.26211 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N N C C C C C C C C H H H H H H H H H H H H -0.240698 -0.426574 -0.382412 -0.043213 -0.000350 0.437142 0.172487 -0.438448 -0.783950 -0.402925 0.007641 -0.216307 -0.664717 0.349170 0.250276 0.239540 0.254448 0.239680 0.225282 0.215731 0.321772 0.216583 0.228107 0.214140 0.227596 0.00000 2.46250318e+00 9.20499326e-01 2.66125386e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2591 2.3397 6.7642 9.5081 -73.1059 -77.2346 -93.8232 -9.4328 -21.8561 -1.4595 8.2820 4.1533 -12.4353 -9.4328 -21.8561 -1.4595 89.7337 -49.4196 164.5112 5.9426 3.6316 97.4076 70.6697 -0.2450 37.9270 15.8677 -3648.2185 -321.9980 -1187.6770 -126.1339 -573.1280 -32.8658 -139.0434 -598.0240 -189.8156 -686.0168 -955.1332 -225.6840 -64.9499 -147.4875 -65.2027 0 -605.4831314 7.685E-9 8.6E-5 6.1574997,3.0878657,-9.2453654,-7.0130206,-16.2494413,-1.0850995 C01 [X(C8H12N4O1)] 2.4625032 0.9204993 2.6612539 @ -0.000123671 -0.000076687 -0.000162609 -0.000177751 0.000056978 0.000084041 -0.000021210 -0.000094450 -0.000118581 -0.000200951 -0.000114920 -0.000185739 -0.000016290 0.000032753 0.000087525 0.000070811 -0.000048850 -0.000016266 0.000153400 0.000205182 0.000094314 -0.000047255 -0.000067112 -0.000136523 -0.000043604 0.000056243 0.000037217 -0.000125169 -0.000053236 0.000009639 0.000195426 0.000134318 0.000326355 0.000093474 -0.000055502 -0.000026110 0.000077547 0.000075818 -0.000046538 0.000082447 -0.000031129 0.000000778 0.000030931 0.000002800 0.000015833 0.000002376 0.000012048 -0.000009811 0.000018105 -0.000017549 -0.000011771 -0.000000189 -0.000034989 -0.000006931 0.000015240 0.000012399 0.000004771 0.000019980 0.000012244 -0.000015476 0.000059144 0.000015355 0.000048588 -0.000020609 0.000012820 0.000000617 0.000008727 -0.000034479 0.000014103 -0.000020681 0.000007380 0.000025007 -0.000030228 -0.000007433 -0.000012435 168.11179999999996 AuxInfo=1/0/N:13,9,10,12,8,6,11,7,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,11.2,13.1/rA:25O1NNN2N2C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;;s1s4s8;s5s10;s10;s2;s8;s9;s9;s9;s10;s10;s3;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000253222 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.11179999999996 0 1 AuxInfo=1/0/N:13,9,10,12,8,6,11,7,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,11.2,13.1/rA:25O1NNN2N2C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;;s1s4s8;s5s10;s10;s2;s8;s9;s9;s9;s10;s10;s3;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2560.inp" -scrdir="/scratch/" chk=000253222-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 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 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 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 (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| 0.000329 0.000089 0.067488 0.019356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.585163e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 743.9265844792 154 360 154 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11179999999996 AuxInfo=1/0/N:13,9,10,12,8,6,11,7,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,11.2,13.1/rA:25O1NNN2N2C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;;s1s4s8;s5s10;s10;s2;s8;s9;s9;s9;s10;s10;s3;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.088846 0.000000 4.691632 2.355622 0.000000 2.353147 2.411435 2.339477 0.000000 5.910303 2.674642 1.384542 3.598156 0.000000 3.656806 1.402894 3.651472 2.849981 4.076455 0.000000 3.526965 1.388752 1.397040 1.320628 2.401791 2.408681 0.000000 2.414178 2.383790 4.125185 2.478518 4.910212 1.376762 2.730106 0.000000 4.978856 2.473058 4.824474 4.352518 4.897278 1.508007 3.759317 2.566730 0.000000 8.359545 4.923650 3.724970 6.031593 2.453742 6.270984 4.855193 7.270383 6.747759 0.000000 1.265891 2.822967 3.655430 1.435492 4.772714 2.501399 2.371119 1.482709 3.925880 7.225593 0.000000 7.014134 3.985556 2.324087 4.663212 1.311004 5.387016 3.593880 6.197017 6.157743 1.507369 5.944866 0.000000 9.303851 6.017684 4.703911 6.985499 3.569620 7.350565 5.879195 8.316849 7.820535 1.551215 8.212239 2.537658 0.000000 5.109999 1.025544 2.483029 3.293590 2.226525 2.146899 2.069444 3.336865 2.683630 4.165702 3.844604 3.474119 5.289254 0.000000 2.671332 3.386386 5.217352 3.458905 5.978170 2.149099 3.821754 1.092343 2.825183 8.306155 2.209966 7.272894 9.351170 4.270495 0.000000 5.637535 2.783384 5.002995 4.831332 4.891936 2.170374 4.098610 3.290643 1.106753 6.532036 4.554456 6.083210 7.727074 2.738911 3.592282 0.000000 5.024129 3.398451 5.743646 4.907980 5.940962 2.153216 4.557789 2.692892 1.100635 7.845672 4.171234 7.218895 8.908462 3.751285 2.499046 1.786630 0.000000 5.635162 2.787540 5.009111 4.833546 4.897915 2.170866 4.102868 3.288701 1.106825 6.538015 4.553689 6.092115 7.450999 2.744833 3.588087 1.787342 1.786529 0.000000 8.326882 4.560859 3.922252 6.080243 2.539516 5.808944 4.806497 6.944590 6.064077 1.104523 7.124492 2.137757 2.197934 3.662149 7.922851 5.783446 7.163043 5.782029 0.000000 8.937041 5.584008 4.325601 6.615373 3.142817 6.918641 5.479675 7.901728 7.382940 1.109524 7.826582 2.144223 2.179281 4.841271 8.934786 7.034875 8.473525 7.276558 1.781692 0.000000 4.763959 3.276135 1.028325 2.499053 2.140220 4.467895 2.068803 4.706523 5.744483 4.123169 3.930269 2.619035 4.951032 3.505444 5.778801 5.957904 6.605705 5.965140 4.551523 4.631717 0.000000 7.143612 4.673370 2.583569 4.815730 2.117043 6.064258 3.976200 6.692804 6.998183 2.242767 6.201584 1.108511 2.866096 4.341025 7.784590 6.982131 8.022790 6.991682 3.122549 2.613851 2.421308 0.000000 9.012585 5.779545 4.628748 6.768338 3.583583 7.049894 5.686654 7.998765 7.502240 2.202606 7.930079 2.825627 1.104231 5.088219 9.003630 7.545191 8.561023 7.021379 2.550745 3.104907 4.925984 3.216720 0.000000 9.534089 6.587981 4.934653 7.209044 4.003979 7.960881 6.227675 8.807922 8.583822 2.207500 8.524686 2.800923 1.105791 5.971118 9.871962 8.526584 9.663380 8.280434 3.120941 2.550969 4.952759 2.682621 1.787746 0.000000 10.290419 6.820285 5.696249 7.978865 4.473162 8.111529 6.820464 9.163831 8.425641 2.196959 9.163905 3.490956 1.104576 6.002136 10.172509 8.247735 9.516089 7.998811 2.548420 2.503261 6.002370 3.879728 1.789529 1.785656 0.000000 C8H12N4O 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 0 168.11179999999996 AuxInfo=1/0/N:13,9,10,12,8,6,11,7,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,11.2,13.1/rA:25O1NNN2N2C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;;s1s4s8;s5s10;s10;s2;s8;s9;s9;s9;s10;s10;s3;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6102271 0.3401502 0.2869742 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= 5253 NPrTT= 26874 LenC2= 4724 LenP2D= 15901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.29D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -605.151290731249 -604.231986513402 0.919304217846 -605.056384991891 -0.824398478488 -605.412568583684 -0.356183591794 -605.432867519879 -0.020298936194 -605.478469997300 -0.045602477421 -605.482488826986 -0.004018829686 -605.482961685787 -0.000472858801 -605.483062117446 -0.000100431660 -605.483076178886 -0.000014061440 -605.483121296596 -0.000045117710 -605.483119805164 0.000001491431 -605.483121675277 -0.000001870113 -605.483121673356 0.000000001921 -605.483121716073 -0.000000042717 -605.483121720191 -0.000000004118 -605.483121720533 -0.000000000342 -605.483121720558 -0.000000000025 -605.483121720556 0.000000000002 -605.483121721 19 6.026886492455e+02 -2.899019785010e+03 9.469214295645e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097427. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 5.21D+02 1.52D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 1.72D+02 2.53D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 8.32D-01 1.02D-01. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 3.94D-04 1.92D-03. 48 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 4.24D-08 1.70D-05. 9 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 2.63D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 6.27D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 359 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.894 -12.167 122.774 6.172 -1.114 65.289 396.509 -68.565 237.948 21.138 -5.624 99.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT869.800S 2018-02-15T08:14:08.000+01:00 -18.70848 -14.07555 -14.06708 -14.06024 -13.98532 -10.02577 -9.98033 -9.97594 -9.96047 -9.92486 -9.92030 -9.90679 -9.90412 -0.97571 -0.92550 -0.90436 -0.83286 -0.79221 -0.73351 -0.71185 -0.66165 -0.62026 -0.60156 -0.57241 -0.54684 -0.52624 -0.49890 -0.48281 -0.46850 -0.43057 -0.41799 -0.40022 -0.39673 -0.39220 -0.37263 -0.37026 -0.36828 -0.34778 -0.33517 -0.32416 -0.32323 -0.31610 -0.27896 -0.26605 -0.22091 -0.21017 -0.19846 -0.17591 -0.07392 -0.05193 -0.02257 0.04736 0.05491 0.07447 0.08395 0.08466 0.08877 0.09917 0.11352 0.12653 0.13876 0.14146 0.14909 0.15192 0.15758 0.16062 0.16414 0.17385 0.18268 0.18875 0.21620 0.23133 0.23446 0.24500 0.25060 0.25270 0.25790 0.26235 0.27792 0.28337 0.29463 0.30701 0.31579 0.32347 0.33542 0.34123 0.35094 0.35937 0.39002 0.39252 0.39672 0.40796 0.42176 0.42431 0.43430 0.43976 0.46446 0.48231 0.49009 0.50519 0.55450 0.56957 0.58077 0.60888 0.62203 0.63017 0.65551 0.67476 0.67580 0.71675 0.74399 0.78374 0.79792 0.80192 0.81610 0.84159 0.85147 0.87800 0.89971 0.91699 0.94795 0.97176 0.98800 1.01705 1.04241 1.04412 1.05123 1.07003 1.08375 1.08714 1.11011 1.14200 1.15956 1.24301 1.27393 1.29633 1.31927 1.40481 1.41036 1.45481 1.72745 22.34358 22.41263 22.42412 22.50316 22.56460 22.60529 22.62361 22.69350 31.40423 31.46642 31.48425 31.54178 41.59311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N N C C C C C C C C H H H H H H H H H H H H -0.240692 -0.426695 -0.382477 -0.043214 -0.000394 0.437137 0.172629 -0.438474 -0.783923 -0.402890 0.007684 -0.216271 -0.664677 0.349167 0.250268 0.239540 0.254460 0.239691 0.225276 0.215728 0.321771 0.216542 0.228097 0.214138 0.227581 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N N C C C C C C C C -0.240692 -0.077529 -0.060707 -0.043214 -0.000394 0.437137 0.172629 -0.188206 -0.050232 0.038113 0.007684 0.000270 0.005139 0.00000 -3.08656560e+00 2.10358089e+00 -2.02407989e-01 2.14894319e+02 -1.21666411e+01 1.22773670e+02 6.17155517e+00 -1.11368293e+00 6.52885970e+01 -0.0008 0.0002 0.0004 1.9820 2.3217 8.4536 43.4241 56.6054 86.6692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.4041 56.5112 86.6678 115.3990 124.0319 151.9302 189.1380 199.1412 221.2821 253.0489 283.8068 295.6183 342.7948 438.8455 471.2638 496.2393 550.7869 551.8514 585.7890 596.0506 668.1680 701.1615 728.9615 741.8908 782.9182 866.5227 873.0961 898.4285 915.0916 952.0289 1007.9340 1021.6846 1047.3687 1052.9057 1067.4195 1101.5986 1148.5022 1161.9336 1216.7757 1248.2902 1275.7301 1301.0595 1328.2686 1381.0828 1390.7144 1406.0306 1449.9214 1457.4067 1460.7853 1466.7379 1477.3992 1482.6679 1484.8782 1560.4410 1617.4682 1627.2245 1656.0679 2974.8777 2979.0019 2984.1798 2992.1375 3054.6761 3056.2171 3084.0684 3091.8451 3115.8160 3187.6113 3449.9108 3489.9618 3.3963 3.9205 2.7344 1.9030 1.8994 2.6908 3.3032 1.4107 5.8918 2.1864 3.4402 3.9307 3.8921 3.3678 4.8145 5.6234 3.9455 7.2600 4.2348 1.1809 3.4841 4.8728 1.4500 3.2989 1.2478 1.4534 5.5745 1.4995 1.6231 2.4275 3.9366 2.3554 2.3315 1.5272 1.7329 3.5653 2.8051 2.4443 1.7550 1.2039 1.5117 1.3618 1.4529 2.5274 1.2050 1.3638 2.3256 1.3685 1.2761 1.0437 1.0575 1.3369 1.2965 5.6920 7.5057 5.4847 6.9195 1.0652 1.0391 1.0381 1.0841 1.0979 1.0963 1.0992 1.1013 1.0969 1.0934 1.0768 1.0777 0.0038 0.0074 0.0121 0.0149 0.0172 0.0366 0.0696 0.0330 0.1700 0.0825 0.1633 0.2024 0.2695 0.3821 0.6300 0.8159 0.7052 1.3027 0.8562 0.2472 0.9165 1.4115 0.4540 1.0698 0.4507 0.6430 2.5037 0.7131 0.8008 1.2963 2.3563 1.4486 1.5069 0.9975 1.1633 2.5491 2.1800 1.9443 1.5309 1.1053 1.4496 1.3582 1.5103 2.8403 1.3732 1.5886 2.8806 1.7126 1.6043 1.3229 1.3599 1.7315 1.6842 8.1660 11.5695 8.5565 11.1811 5.5544 5.4330 5.4466 5.7185 6.0360 6.0330 6.1596 6.2027 6.2744 6.5457 7.5507 7.7335 0.1735 2.1532 3.0197 1.7644 1.2605 0.7503 0.3004 5.8974 0.4258 13.0737 5.9023 7.1981 17.4134 5.6287 3.7508 0.8429 0.5417 0.2149 0.5109 119.0820 0.0092 5.0201 84.8326 0.6711 6.9165 33.4972 43.1633 24.7788 18.3671 7.7328 6.7725 15.6148 27.3250 9.9111 13.0541 170.4477 22.1225 17.7814 26.7748 13.9980 31.1900 17.3843 12.6557 9.1548 6.1978 36.1040 106.2005 111.9515 21.9919 17.3689 22.1583 48.0681 67.0895 912.6544 29.4536 203.7050 379.1539 30.1093 21.5819 37.1281 35.0154 16.3036 3.6131 51.8847 41.1873 11.3949 3.8211 13.4328 101.9373 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 0.00 0.03 0.12 -0.03 -0.02 -0.07 0.00 -0.04 -0.15 0.00 -0.01 -0.04 0.00 -0.04 -0.12 -0.04 0.00 0.02 -0.01 -0.02 -0.09 -0.04 0.02 0.08 -0.07 0.00 0.04 0.00 -0.03 -0.01 -0.01 0.01 0.05 -0.01 -0.04 -0.08 0.20 0.14 0.21 -0.04 -0.04 -0.10 -0.05 0.03 0.15 -0.02 0.00 0.02 -0.08 0.02 0.11 -0.13 -0.02 0.01 0.03 -0.03 -0.20 -0.18 -0.14 0.10 0.01 -0.04 -0.14 -0.01 -0.04 -0.07 0.38 0.26 0.11 0.18 0.14 0.43 0.19 0.14 0.28 -0.06 -0.06 0.19 0.04 0.05 -0.09 0.00 0.08 -0.16 -0.03 0.02 -0.03 -0.01 0.09 -0.05 0.06 0.01 -0.04 0.00 0.05 -0.09 0.03 -0.03 0.04 0.12 0.00 -0.07 -0.05 0.02 0.14 -0.03 -0.02 0.07 -0.01 0.06 -0.02 -0.05 -0.25 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