Gaussian 09 GINC-KIMIK2021 CBGUSER 000233401 EM64L-G09RevD.01 19-Dec-2017 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 176.13049999999993 0 1 AuxInfo=1/0/N:10,14,12,13,8,9,7,6,5,4,11,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:24O1NN2C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s2;s4s6;s5;s5;s6;s1s2s3;s8;s9;s12s13;s7;s2;s8;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32345.inp" -scrdir="/scratch/" chk=000233401.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 000233401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 4 5 5 6 6 7 8 8 9 9 10 10 10 12 12 13 13 14 11 6 11 16 4 11 5 7 8 9 7 10 15 12 17 13 18 19 20 21 14 22 14 23 24 1.2071 1.3871 1.4769 1.023 1.3347 1.3988 1.4843 1.4345 1.4049 1.4043 1.3795 1.4902 1.0848 1.3962 1.0895 1.3978 1.0932 1.1018 1.1018 1.1019 1.3997 1.0887 1.3978 1.0892 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 4 3 3 5 4 4 8 2 2 7 4 4 6 5 5 12 5 5 13 6 6 6 19 19 20 1 1 2 8 8 14 9 9 14 12 12 13 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 16 16 11 5 7 7 8 9 9 7 10 10 6 15 15 12 17 17 13 18 18 19 20 21 20 21 21 2 3 3 14 22 22 14 23 23 13 24 24 121.7513 120.7406 117.5075 121.2746 117.3065 122.4119 120.2801 120.1122 119.9844 119.9008 118.8285 117.7219 123.4496 119.4026 119.5796 121.0092 119.8783 120.202 119.9151 119.8741 119.7778 120.3445 112.0526 112.053 112.1302 107.3203 106.4306 106.4758 115.8058 127.8692 116.325 120.1526 119.895 119.952 120.1417 119.7565 120.1004 120.0453 119.9386 120.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 11 11 16 16 6 6 16 16 11 11 4 4 3 3 7 7 3 3 5 5 4 4 9 9 4 4 8 8 2 2 10 10 2 2 2 7 7 7 5 5 17 17 5 5 18 18 8 8 22 22 9 9 23 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 6 6 6 6 11 11 11 11 4 4 11 11 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 10 7 10 1 3 1 3 5 7 1 2 8 9 8 9 6 15 6 15 12 17 12 17 13 18 13 18 4 15 4 15 19 20 21 19 20 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 0.5353 -179.3803 -179.7493 0.335 179.3196 -0.7222 -0.4045 179.5536 -179.9331 0.5087 -179.8595 0.1882 141.3273 -38.0813 -39.1046 141.4868 -0.7101 178.2363 179.7445 -1.3092 179.857 -0.9244 -0.7339 178.4847 -179.5825 1.1051 1.0076 -178.3047 0.1639 -178.767 -179.9256 1.1435 60.1926 -60.5161 179.809 -119.7188 119.5725 -0.1024 0.0114 179.816 -179.2095 0.5952 -0.5597 179.8712 178.7487 -0.8204 0.4388 -179.8618 -179.3657 0.3337 -0.1634 -179.8626 179.4042 -0.2949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5039 LenP2D= 17369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.55D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00892 0.01069 0.01339 0.01580 0.01779 0.01833 0.01991 0.02022 0.02061 0.02077 0.02102 0.02109 0.02117 0.02120 0.02127 0.02141 0.03038 0.05814 0.07308 0.07341 0.13203 0.15318 0.15996 0.16000 0.16002 0.16003 0.16008 0.16018 0.16049 0.16085 0.21782 0.22007 0.22282 0.23469 0.23724 0.24322 0.24856 0.25124 0.26098 0.29539 0.32578 0.33477 0.33488 0.33569 0.33760 0.34441 0.34898 0.34924 0.34988 0.35151 0.35555 0.36565 0.40242 0.41769 0.41963 0.43835 0.44057 0.45454 0.45672 0.45973 0.46441 0.48277 0.50344 0.57051 0.87184 RFO step: Lambda=-1.52939106D-08. 1 2 0.00102756 0.00000045 0.00000044 0.00000036 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.38181 2.60804 2.73456 1.93656 2.55384 2.64206 2.82270 2.73195 2.68730 2.68864 2.62625 2.85102 2.05873 2.66652 2.06881 2.66113 2.06748 2.09037 2.09042 2.08002 2.67217 2.07031 2.67560 2.07014 2.07073 2.16953 2.10932 2.00432 2.11042 2.03059 2.13589 2.11671 2.13694 2.07476 2.07148 2.05599 2.05217 2.17502 2.07178 2.13139 2.08001 2.10494 2.10928 2.06896 2.10589 2.05246 2.12483 1.93911 1.93951 1.93086 1.87842 1.88696 1.88688 2.07005 2.19040 2.02274 2.09803 2.09018 2.09498 2.09837 2.09045 2.09437 2.08766 2.09649 2.09904 -0.00375 3.13734 -3.14153 -0.00045 -3.13657 0.00565 0.00142 -3.13954 3.14130 -0.00112 3.13925 -0.00302 -3.11228 0.02785 0.03014 -3.11292 0.00316 -3.13466 -3.13931 0.00606 3.14098 0.00288 0.00085 -3.13725 3.14153 -0.00108 -0.00147 3.13910 -0.00069 3.13724 3.14145 -0.00380 1.04549 -1.04551 3.14150 -2.09665 2.09554 -0.00064 0.00036 -3.14054 3.13854 -0.00235 0.00087 -3.14116 -3.13966 0.00149 -0.00097 3.14137 3.13992 -0.00092 0.00036 3.14121 -3.14079 0.00006 0.00002 0.00003 -0.00004 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00006 -0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00004 -0.00002 -0.00002 -0.00005 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00005 0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00006 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00012 0.00011 0.00004 0.00003 -0.00022 -0.00016 -0.00015 -0.00009 0.00001 0.00008 0.00012 0.00006 -0.00031 -0.00035 -0.00037 -0.00041 -0.00012 -0.00021 -0.00005 -0.00014 -0.00002 -0.00007 0.00002 -0.00002 -0.00001 0.00004 -0.00005 0.00000 0.00002 0.00011 0.00004 0.00012 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 0.00004 0.00004 0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 -0.00005 0.00003 0.00005 -0.00010 0.00000 0.00003 0.00005 -0.00001 0.00002 0.00002 0.00002 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00006 0.00001 -0.00001 -0.00008 0.00009 0.00005 -0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00005 0.00001 -0.00007 0.00001 0.00004 -0.00006 0.00002 -0.00003 0.00000 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00004 0.00005 -0.00009 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00008 -0.00017 -0.00021 -0.00012 -0.00017 0.00003 -0.00016 0.00022 0.00027 0.00165 0.00158 0.00184 0.00177 -0.00004 0.00025 -0.00024 0.00005 -0.00001 0.00019 0.00006 0.00027 -0.00002 -0.00008 -0.00009 -0.00015 0.00010 -0.00018 0.00016 -0.00012 0.00011 0.00009 0.00011 0.00004 0.00003 0.00005 0.00002 0.00007 -0.00018 -0.00013 0.00005 0.00005 0.00011 0.00012 -0.00007 -0.00004 -0.00012 -0.00010 0.00004 0.00001 0.00003 0.00000 0.00006 0.00007 -0.00016 -0.00001 0.00007 0.00007 -0.00004 0.00001 0.00001 0.00001 -0.00006 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00007 0.00002 0.00005 -0.00003 0.00003 -0.00010 0.00007 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00009 -0.00004 -0.00005 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00004 0.00003 0.00002 -0.00002 -0.00003 -0.00005 0.00002 -0.00013 0.00010 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00015 0.00007 0.00003 -0.00005 -0.00039 -0.00038 -0.00027 -0.00026 0.00004 -0.00008 0.00034 0.00033 0.00135 0.00123 0.00147 0.00135 -0.00016 0.00004 -0.00029 -0.00009 -0.00004 0.00013 0.00008 0.00024 -0.00003 -0.00005 -0.00014 -0.00016 0.00012 -0.00008 0.00020 0.00000 0.00013 0.00011 0.00013 0.00005 0.00003 0.00005 0.00003 0.00008 -0.00013 -0.00008 0.00009 0.00011 0.00011 0.00012 -0.00008 -0.00003 -0.00013 -0.00007 0.00002 -0.00003 0.00001 -0.00005 2.38187 2.60811 2.73440 1.93655 2.55391 2.64213 2.82266 2.73196 2.68731 2.68865 2.62619 2.85096 2.05873 2.66649 2.06880 2.66112 2.06747 2.09037 2.09042 2.08002 2.67217 2.07031 2.67558 2.07014 2.07073 2.16946 2.10934 2.00438 2.11039 2.03062 2.13579 2.11678 2.13694 2.07479 2.07145 2.05600 2.05215 2.17503 2.07187 2.13135 2.07996 2.10495 2.10928 2.06894 2.10590 2.05245 2.12483 1.93915 1.93954 1.93088 1.87840 1.88693 1.88683 2.07007 2.19027 2.02284 2.09804 2.09020 2.09495 2.09837 2.09044 2.09437 2.08765 2.09648 2.09906 -0.00360 3.13741 -3.14151 -0.00050 -3.13696 0.00528 0.00115 -3.13980 3.14134 -0.00120 3.13960 -0.00269 -3.11094 0.02908 0.03160 -3.11157 0.00300 -3.13461 -3.13960 0.00598 3.14095 0.00300 0.00093 -3.13701 3.14151 -0.00113 -0.00161 3.13895 -0.00057 3.13716 -3.14153 -0.00380 1.04562 -1.04540 -3.14155 -2.09660 2.09556 -0.00058 0.00039 -3.14046 3.13842 -0.00244 0.00096 -3.14106 -3.13955 0.00162 -0.00106 3.14134 3.13979 -0.00100 0.00038 3.14117 -3.14078 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.004379 0.001028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.258554e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 12 12 13 13 14 11 6 11 16 4 11 5 7 8 9 7 10 15 12 17 13 18 19 20 21 14 22 14 23 24 1.2604 1.3801 1.4471 1.0248 1.3514 1.3981 1.4937 1.4457 1.4221 1.4228 1.3898 1.5087 1.0894 1.4111 1.0948 1.4082 1.0941 1.1062 1.1062 1.1007 1.4141 1.0956 1.4159 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 4 3 3 5 4 4 8 2 2 7 4 4 6 5 5 12 5 5 13 6 6 6 19 19 20 1 1 2 8 8 14 9 9 14 12 12 13 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 16 16 11 5 7 7 8 9 9 7 10 10 6 15 15 12 17 17 13 18 18 19 20 21 20 21 21 2 3 3 14 22 22 14 23 23 13 24 24 124.305 120.8553 114.8394 120.918 116.3441 122.3776 121.2783 122.4378 118.8749 118.6873 117.7998 117.5809 124.6193 118.7044 122.1196 119.1757 120.6041 120.8529 118.5427 120.6586 117.5974 121.744 111.1027 111.1256 110.6301 107.6254 108.1149 108.1102 118.6049 125.5007 115.8944 120.2084 119.7583 120.0333 120.2276 119.774 119.9984 119.614 120.1198 120.2662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 11 11 16 16 6 6 16 16 11 11 4 4 3 3 7 7 3 3 5 5 4 4 9 9 4 4 8 8 2 2 10 10 2 2 2 7 7 7 5 5 17 17 5 5 18 18 8 8 22 22 9 9 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 6 6 6 6 11 11 11 11 4 4 11 11 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 10 7 10 1 3 1 3 5 7 1 2 8 9 8 9 6 15 6 15 12 17 12 17 13 18 13 18 4 15 4 15 19 20 21 19 20 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 -0.2147 179.7561 -179.9967 -0.0259 -179.7125 0.3239 0.0813 -179.8823 179.9834 -0.0644 179.866 -0.1732 -178.3206 1.5955 1.7266 -178.3573 0.181 -179.6025 -179.8691 0.3474 179.9651 0.1648 0.0488 -179.7514 179.9967 -0.0619 -0.0841 179.8574 -0.0395 179.7505 -180.008 -0.218 59.9022 -59.9032 -180.0051 -120.1293 120.0654 -0.0366 0.0205 -179.9397 179.8253 -0.1349 0.0499 -179.9755 -179.889 0.0856 -0.0556 179.9871 179.9044 -0.0529 0.0206 179.9778 -179.9539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 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-10.4279 -6.5030 -2782.0743 -954.8291 -177.7132 112.8420 21.8005 69.9890 -31.6171 3.7937 -6.1820 -724.5598 -590.7025 -179.0422 -49.2157 21.6381 -7.9786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:10,14,12,13,8,9,7,6,5,4,11,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:24O1NN2C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s2;s4s6;s5;s5;s6;s1s2s3;s8;s9;s12s13;s7;s2;s8;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330031 0.000000 2.364315 2.411603 0.000000 3.571249 2.728174 1.351436 0.000000 4.782801 4.221511 2.418497 1.493706 0.000000 3.612018 1.380116 2.837926 2.439543 3.817385 0.000000 4.101097 2.371750 2.451294 1.445686 2.561932 1.389753 0.000000 6.080535 5.144209 3.737747 2.555800 1.422057 4.395623 3.007500 0.000000 4.959204 5.045587 2.780900 2.511559 1.422767 4.950813 3.840460 2.447234 0.000000 4.796300 2.471633 4.343783 3.866376 5.127814 1.508693 2.567087 5.436111 6.362333 0.000000 1.260400 1.447068 1.398117 2.392230 3.729472 2.499975 2.844045 4.942080 4.174996 3.845832 0.000000 7.242453 6.511215 4.878572 3.844424 2.460991 5.805876 4.418292 1.411060 2.823600 6.827812 6.178582 0.000000 6.328452 6.431145 4.188885 3.813027 2.459805 6.234248 5.020120 2.823704 1.408212 7.583353 5.581883 2.446002 0.000000 7.353745 7.065966 5.064375 4.339736 2.846510 6.599605 5.258988 2.449186 2.448526 7.789777 6.451211 1.414054 1.415866 0.000000 5.190421 3.360719 3.437300 2.225236 2.822734 2.143465 1.089435 2.714493 4.231898 2.793096 3.933412 4.068991 5.203222 5.143837 0.000000 2.487269 1.024786 3.313149 3.751102 5.243632 2.098962 3.312169 6.159079 6.023587 2.644106 2.095252 7.532254 7.419393 8.086261 4.222626 0.000000 6.355969 5.025079 4.132005 2.803115 2.194894 4.030925 2.686332 1.094769 3.449235 4.819876 5.135493 2.160058 3.918223 3.430463 2.028796 5.992956 0.000000 4.225206 4.781079 2.373646 2.672421 2.159501 4.989849 4.114459 3.426252 1.094063 6.477382 3.666570 3.917285 2.191165 3.451149 4.738569 5.680547 4.340116 0.000000 4.982331 2.788756 4.830193 4.492077 5.785423 2.168296 3.290757 6.135576 6.973364 1.106175 4.175767 7.520151 8.215414 8.459855 3.560403 2.706977 5.533218 7.026486 0.000000 4.979100 2.789128 4.829419 4.492269 5.786323 2.168602 3.290690 6.147472 6.965087 1.106200 4.173988 7.530252 8.208595 8.461093 3.558176 2.707567 5.556652 7.011518 1.785588 0.000000 5.713122 3.392129 4.887557 4.124195 5.157859 2.158210 2.688454 5.170201 6.504094 1.100698 4.653142 6.498421 7.600183 7.603970 2.460146 3.711031 4.377966 6.796140 1.786701 1.786668 0.000000 8.217922 7.295996 5.857744 4.727006 3.450637 6.445130 5.063885 2.173924 3.919160 7.297627 7.106003 1.095563 3.440376 2.179576 4.505720 8.302320 2.477954 5.012790 7.992218 8.008528 6.815798 0.000000 6.745461 7.169609 4.817284 4.682317 3.449585 7.121728 5.978939 3.919174 2.171457 8.521876 6.167199 3.439768 1.095473 2.180758 6.245114 8.120679 5.013687 2.527898 9.128981 9.117406 8.606785 4.347475 0.000000 8.391296 8.161366 6.131222 5.435478 3.942295 7.683075 6.332040 3.441917 3.441827 8.844970 7.523800 2.180688 2.183890 1.095785 6.155748 9.181228 4.331224 4.361673 9.515828 9.517140 8.611121 2.512262 2.515873 0.000000 1.4201638 0.4061625 0.3164919 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5025 LenP2D= 17305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.09D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -608.827650740166 -608.706791148938 0.120859591229 -609.006542886893 -0.299751737955 -609.027635352999 -0.021092466106 -609.101026817631 -0.073391464632 -609.109250507294 -0.008223689664 -609.110032420529 -0.000781913235 -609.110156683801 -0.000124263272 -609.110176486485 -0.000019802684 -609.110249804358 -0.000073317874 -609.110248900864 0.000000903494 -609.110250198144 -0.000001297280 -609.110250190380 0.000000007764 -609.110250213245 -0.000000022865 -609.110250216367 -0.000000003121 -609.110250216440 -0.000000000073 -609.110250216448 -0.000000000009 -609.110250216451 -0.000000000003 -609.110250216 18 6.066612878566e+02 -3.019469873870e+03 1.003225751104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.98823145e-02 -2.51462810e+00 -5.00663325e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.032294339 0.068710904 0.012579246 0.023137851 -0.010621350 -0.001774630 -0.002363779 0.014222106 0.001020173 -0.001554274 -0.002672746 -0.000819848 -0.012479353 0.000117744 0.000306336 -0.010487199 0.005821690 0.001706902 0.008986001 -0.002327002 0.002102769 -0.002582499 -0.007005410 -0.000025450 -0.002895744 0.010156633 -0.003235763 -0.005618441 -0.012690843 -0.002882989 0.017137904 -0.062495004 -0.012426105 0.005225317 -0.007987026 0.004494000 0.002514930 0.008769407 -0.004364019 0.011491403 -0.001671763 0.000456838 -0.000361063 -0.004667864 -0.001524415 -0.000375650 0.003019551 0.000498935 -0.002309762 -0.002958558 0.002060460 -0.002256895 -0.000377871 0.000457379 -0.002389359 0.002204455 -0.002051352 -0.002245842 0.001380402 0.002864583 0.002583792 0.001713525 0.000325557 0.002394670 -0.003452788 0.002217891 0.002253121 0.003012002 -0.001957410 0.004489210 -0.000200194 -0.000029088 0.068710904 0.013136569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.119791308599 -609.119823079479 -0.000031770880 -609.119822979586 0.000000099892 -609.119823179407 -0.000000199821 -609.119823247441 -0.000000068034 -609.119823249963 -0.000000002521 -609.119823250069 -0.000000000106 -609.119823250107 -0.000000000038 -609.119823250092 0.000000000015 -609.119823250 9 6.061501082029e+02 -3.007648338745e+03 9.976102114718e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 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 -18.728959 -14.062346 -13.996223 -10.021359 -9.993187 -9.973138 -9.932301 -9.925608 -9.922587 -9.919064 -9.916942 -9.915792 -9.911978 -9.906753 -0.961263 -0.892417 -0.844396 -0.783422 -0.742008 -0.700921 -0.683309 -0.673156 -0.613581 -0.586846 -0.551026 -0.542002 -0.510159 -0.487953 -0.475881 -0.429945 -0.427264 -0.410530 -0.404255 -0.395868 -0.389023 -0.385202 -0.378692 -0.368389 -0.347089 -0.345306 -0.315413 -0.306173 -0.304539 -0.302062 -0.234652 -0.227287 -0.216222 -0.208085 -0.207823 -0.103065 -0.053350 -0.038600 -0.016520 0.041313 0.058926 0.070030 0.082275 0.101315 0.115413 0.117946 0.121687 0.126451 0.137157 0.145355 0.150816 0.166119 0.175499 0.186377 0.199134 0.204631 0.215333 0.219823 0.236973 0.243072 0.249696 0.250556 0.265707 0.272902 0.278861 0.288059 0.300057 0.308752 0.313201 0.328850 0.330272 0.339746 0.343935 0.359673 0.361215 0.363770 0.381226 0.382579 0.391371 0.391476 0.403784 0.407656 0.427005 0.444383 0.447289 0.472047 0.476848 0.485607 0.496152 0.523074 0.531082 0.541843 0.554916 0.577977 0.596494 0.606043 0.621150 0.650627 0.658769 0.680936 0.691900 0.712400 0.740266 0.772395 0.785518 0.805124 0.840463 0.853477 0.888368 0.913985 0.915757 0.937213 0.955957 0.974609 0.994929 1.005999 1.030256 1.032163 1.050899 1.068355 1.093471 1.141903 1.184944 1.214353 1.228171 1.254374 1.320301 1.356718 1.405212 1.461929 1.501241 1.664570 22.276467 22.422434 22.435978 22.511953 22.551533 22.590053 22.606513 22.676440 22.700186 22.719405 22.774602 31.446276 31.547843 41.551925 29.117631 22.043894 22.044662 15.958279 15.956585 15.955228 15.955375 15.953797 15.952782 15.954483 15.955953 15.955648 15.955571 15.954116 2.251633 2.211847 1.967255 1.531226 1.724090 1.620768 1.588274 1.560422 1.674365 1.706837 1.493121 1.583055 1.484931 1.510324 1.084829 1.454380 1.033447 1.273409 1.431823 1.446303 1.169361 1.268886 1.203351 1.484996 2.261193 1.054373 1.485972 1.377080 1.307912 1.443536 1.147002 1.267290 2.085982 1.891641 2.280138 1.648374 1.513386 1.511994 1.863825 1.224474 2.000741 1.079133 1.254007 1.261244 1.884163 1.654706 1.336081 1.128567 1.172401 0.961894 1.483769 1.406830 1.529766 2.052614 1.063842 1.129543 1.674066 1.353961 1.450241 1.364037 1.264585 1.518493 1.435948 1.278530 1.655122 1.868669 1.814973 1.345096 1.311972 1.336306 1.539099 1.899829 2.069394 1.415892 1.663445 2.165587 1.859922 1.424134 2.078377 1.531507 1.925935 2.255926 2.433860 1.595254 2.549366 1.515745 2.179240 2.894868 1.521961 2.310056 2.691835 2.686058 2.019125 2.764330 2.327460 2.507463 2.697255 2.376156 2.011287 2.187842 2.590619 2.721858 2.486370 2.219333 2.610969 2.826615 2.625787 3.008088 2.768081 2.750958 2.793389 2.832796 2.879480 2.951361 2.754543 2.723088 2.915633 2.531999 2.891505 2.837171 2.807787 2.573802 2.779782 2.829309 2.551830 2.744118 2.779694 3.579720 2.986678 3.960994 2.914057 5.124153 57.410383 57.396753 57.407679 57.413678 57.406030 57.394257 57.396591 57.397226 57.400314 57.388849 57.379620 80.075082 80.070413 105.846171 6.061501082029D+02 PT1664.800S 2017-12-19T17:35:57.000+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 O N N C C C C C C C C C C C H H H H H H H H H H -0.185392 -0.439444 -0.034669 0.065605 0.367256 0.419762 -0.447796 -0.395744 -0.377703 -0.803924 -0.031636 -0.239373 -0.227090 -0.232871 0.258591 0.327915 0.246692 0.271859 0.250377 0.250003 0.254765 0.232525 0.235377 0.234913 0.00000 -9.97314 -9.93230 -9.92561 -9.92259 -9.91906 -9.91694 -9.91579 -9.91198 -9.90675 -0.96126 -0.89242 -0.84440 -0.78342 -0.74201 -0.70092 -0.68331 -0.67316 -0.61358 -0.58685 -0.55103 -0.54200 -0.51016 -0.48795 -0.47588 -0.42995 -0.42726 -0.41053 -0.40425 -0.39587 -0.38902 -0.38520 -0.37869 -0.36839 -0.34709 -0.34531 -0.31541 -0.30617 -0.30454 -0.30206 -0.23465 -0.22729 -0.21622 -0.20808 -0.20782 -0.10306 -0.05335 -0.03860 -0.01652 0.04131 0.05893 0.07003 0.08228 0.10132 0.11541 0.11795 0.12169 0.12645 0.13716 0.14535 0.15082 0.16612 0.17550 0.18638 0.19913 0.20463 0.21533 0.21982 0.23697 0.24307 0.24970 0.25056 0.26571 0.27290 0.27886 0.28806 0.30006 0.30875 0.31320 0.32885 0.33027 0.33975 0.34393 0.35967 0.36121 0.36377 0.38123 0.38258 0.39137 0.39148 0.40378 0.40766 0.42700 0.44438 0.44729 0.47205 0.47685 0.48561 0.49615 0.52307 0.53108 0.54184 0.55492 0.57798 0.59649 0.60604 0.62115 0.65063 0.65877 0.68094 0.69190 0.71240 0.74027 0.77239 0.78552 0.80512 0.84046 0.85348 0.88837 0.91398 0.91576 0.93721 0.95596 0.97461 0.99493 1.00600 1.03026 1.03216 1.05090 1.06836 1.09347 1.14190 1.18494 1.21435 1.22817 1.25437 1.32030 1.35672 1.40521 1.46193 1.50124 1.66457 22.27647 22.42243 22.43598 22.51195 22.55153 22.59005 22.60651 22.67644 22.70019 22.71940 22.77460 31.44628 31.54784 41.55193 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 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 -18.72896 -14.06235 -13.99622 -10.02136 -9.99319 -9.97314 -9.93230 -9.92561 -9.92259 -9.91906 -9.91694 -9.91579 -9.91198 -9.90675 -0.96126 -0.89242 -0.84440 -0.78342 -0.74201 -0.70092 -0.68331 -0.67316 -0.61358 -0.58685 -0.55103 -0.54200 -0.51016 -0.48795 -0.47588 -0.42995 -0.42726 -0.41053 -0.40425 -0.39587 -0.38902 -0.38520 -0.37869 -0.36839 -0.34709 -0.34531 -0.31541 -0.30617 -0.30454 -0.30206 -0.23465 -0.22729 -0.21622 -0.20808 -0.20782 -0.10306 -0.05335 -0.03860 -0.01652 0.04131 0.05893 0.07003 0.08228 0.10132 0.11541 0.11795 0.12169 0.12645 0.13716 0.14535 0.15082 0.16612 0.17550 0.18638 0.19913 0.20463 0.21533 0.21982 0.23697 0.24307 0.24970 0.25056 0.26571 0.27290 0.27886 0.28806 0.30006 0.30875 0.31320 0.32885 0.33027 0.33975 0.34393 0.35967 0.36121 0.36377 0.38123 0.38258 0.39137 0.39148 0.40378 0.40766 0.42700 0.44438 0.44729 0.47205 0.47685 0.48561 0.49615 0.52307 0.53108 0.54184 0.55492 0.57798 0.59649 0.60604 0.62115 0.65063 0.65877 0.68094 0.69190 0.71240 0.74027 0.77239 0.78552 0.80512 0.84046 0.85348 0.88837 0.91398 0.91576 0.93721 0.95596 0.97461 0.99493 1.00600 1.03026 1.03216 1.05090 1.06836 1.09347 1.14190 1.18494 1.21435 1.22817 1.25437 1.32030 1.35672 1.40521 1.46193 1.50124 1.66457 22.27647 22.42243 22.43598 22.51195 22.55153 22.59005 22.60651 22.67644 22.70019 22.71940 22.77460 31.44628 31.54784 41.55193 0.58056 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08720 -0.07964 0.01221 -0.00986 -0.02984 -0.00505 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13252 0.85919 0.97559 0.84713 1.23933 1.09723 1.04118 0.37496 0.28238 0.38389 1.15921 0.83104 0.83460 0.74256 0.99692 0.98630 1.12338 0.22610 0.06755 0.44561 1.15971 0.83030 0.88197 0.75807 0.97814 1.08145 0.87882 0.04097 0.15963 0.29524 1.17448 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0.25607 0.51541 0.25214 0.51551 0.25270 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 O N N C C C C C C C C C C C H H H H H H H H H H -0.233409 -0.413266 -0.064297 0.100741 0.325727 0.394102 -0.403010 -0.352227 -0.348436 -0.784060 -0.030047 -0.250426 -0.230013 -0.228817 0.228195 0.333880 0.212570 0.300332 0.249400 0.249468 0.251413 0.227945 0.232444 0.231792 0.00000 -4.72898616e-02 -2.65866835e+00 2.49910298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1202 -6.7577 0.6352 6.7885 -62.1035 -84.3530 -85.6033 17.2596 -0.8130 1.3784 15.2497 -6.9997 -8.2500 17.2596 -0.8130 1.3784 -4.2013 -33.6146 21.2565 36.2519 -43.2819 10.5323 -11.2153 6.2810 13.7935 -7.0965 -2822.3805 -1025.0693 -110.7435 114.9832 -43.5356 71.7998 45.8232 -50.9267 38.3399 -736.8834 -611.5047 -196.9706 22.3480 -31.1831 -11.5249 0 -609.1198233 7.066E-9 1.816E-5 11.337801,-5.204108,-6.133693,12.8320707,-0.6044415,1.0247849 C01 [X(C11H10N2O1)] -0.0472899 -2.6586684 0.2499103 @ 0.000001076 0.000019927 -0.000009005 -0.000015043 0.000067016 0.000000202 0.000007007 0.000027672 0.000005779 0.000044532 -0.000026920 -0.000000113 -0.000016673 0.000004813 0.000006398 0.000036678 -0.000052756 -0.000001452 -0.000043845 0.000016010 -0.000001978 0.000007432 -0.000000009 0.000000864 0.000010256 0.000002802 0.000001112 0.000014991 0.000032373 -0.000007130 -0.000039938 -0.000069286 0.000000194 -0.000005829 -0.000001588 0.000001366 0.000001327 -0.000004789 0.000002638 -0.000000910 0.000004656 0.000004141 -0.000002130 0.000001962 -0.000006722 0.000002884 -0.000006725 0.000000147 0.000004872 0.000001980 -0.000000708 0.000001236 -0.000003109 0.000001444 -0.000001330 -0.000005012 -0.000003780 -0.000002821 -0.000005834 -0.000002600 -0.000003227 -0.000003837 -0.000001502 0.000001607 0.000002528 0.000000940 -0.000001102 -0.000000584 0.000005643 -0.000001050 -0.000001289 0.000004120 176.13049999999993 AuxInfo=1/0/N:10,14,12,13,8,9,7,6,5,4,11,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:24O1NN2C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s2;s4s6;s5;s5;s6;s1s2s3;s8;s9;s12s13;s7;s2;s8;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000233401 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:10,14,12,13,8,9,7,6,5,4,11,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:24O1NN2C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s2;s4s6;s5;s5;s6;s1s2s3;s8;s9;s12s13;s7;s2;s8;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-590.inp" -scrdir="/scratch/" chk=000233401-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 000233401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000082 0.000030 0.067507 0.020953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.352794e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.7682018143 160 376 160 49 49 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 24 24 24 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 0 176.13049999999993 AuxInfo=1/0/N:10,14,12,13,8,9,7,6,5,4,11,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:24O1NN2C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s2;s4s6;s5;s5;s6;s1s2s3;s8;s9;s12s13;s7;s2;s8;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330030 0.000000 2.364315 2.411603 0.000000 3.571248 2.728174 1.351435 0.000000 4.782801 4.221511 2.418498 1.493707 0.000000 3.612018 1.380116 2.837926 2.439542 3.817385 0.000000 4.101096 2.371750 2.451294 1.445686 2.561933 1.389752 0.000000 6.080534 5.144209 3.737747 2.555799 1.422057 4.395622 3.007500 0.000000 4.959204 5.045587 2.780900 2.511560 1.422766 4.950813 3.840460 2.447234 0.000000 4.796300 2.471633 4.343783 3.866375 5.127814 1.508693 2.567087 5.436110 6.362332 0.000000 1.260399 1.447068 1.398117 2.392229 3.729473 2.499975 2.844045 4.942080 4.174997 3.845832 0.000000 7.242453 6.511215 4.878572 3.844425 2.460991 5.805875 4.418292 1.411060 2.823601 6.827811 6.178582 0.000000 6.328452 6.431145 4.188885 3.813027 2.459804 6.234247 5.020121 2.823704 1.408212 7.583353 5.581883 2.446003 0.000000 7.353745 7.065967 5.064375 4.339737 2.846510 6.599605 5.258989 2.449186 2.448527 7.789777 6.451211 1.414055 1.415866 0.000000 5.190421 3.360719 3.437300 2.225236 2.822734 2.143465 1.089435 2.714493 4.231898 2.793096 3.933412 4.068990 5.203222 5.143838 0.000000 2.487269 1.024786 3.313149 3.751102 5.243632 2.098962 3.312169 6.159078 6.023587 2.644106 2.095252 7.532254 7.419393 8.086261 4.222626 0.000000 6.355969 5.025080 4.132006 2.803115 2.194895 4.030924 2.686333 1.094770 3.449235 4.819875 5.135494 2.160057 3.918223 3.430464 2.028796 5.992957 0.000000 4.225206 4.781079 2.373646 2.672421 2.159501 4.989848 4.114459 3.426252 1.094064 6.477382 3.666570 3.917286 2.191166 3.451150 4.738569 5.680546 4.340117 0.000000 4.982331 2.788756 4.830193 4.492076 5.785423 2.168296 3.290756 6.135576 6.973364 1.106175 4.175767 7.520151 8.215414 8.459855 3.560402 2.706977 5.533218 7.026486 0.000000 4.979100 2.789128 4.829419 4.492269 5.786323 2.168602 3.290690 6.147471 6.965087 1.106200 4.173988 7.530251 8.208595 8.461093 3.558176 2.707567 5.556651 7.011518 1.785587 0.000000 5.713123 3.392130 4.887557 4.124195 5.157859 2.158211 2.688454 5.170201 6.504095 1.100698 4.653143 6.498421 7.600183 7.603971 2.460146 3.711032 4.377967 6.796141 1.786701 1.786667 0.000000 8.217922 7.295996 5.857744 4.727007 3.450638 6.445131 5.063886 2.173925 3.919160 7.297627 7.106004 1.095563 3.440376 2.179577 4.505720 8.302321 2.477954 5.012791 7.992219 8.008528 6.815799 0.000000 6.745461 7.169609 4.817284 4.682317 3.449585 7.121727 5.978940 3.919174 2.171457 8.521875 6.167199 3.439769 1.095473 2.180758 6.245114 8.120679 5.013687 2.527898 9.128981 9.117405 8.606785 4.347476 0.000000 8.391296 8.161366 6.131223 5.435478 3.942295 7.683075 6.332040 3.441918 3.441827 8.844970 7.523800 2.180689 2.183890 1.095785 6.155748 9.181227 4.331225 4.361674 9.515828 9.517140 8.611122 2.512263 2.515873 0.000000 C11H10N2O 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 0 176.13049999999993 AuxInfo=1/0/N:10,14,12,13,8,9,7,6,5,4,11,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:24O1NN2C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s2;s4s6;s5;s5;s6;s1s2s3;s8;s9;s12s13;s7;s2;s8;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4201638 0.4061625 0.3164919 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= 5460 NPrTT= 28290 LenC2= 5025 LenP2D= 17305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.09D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -608.839977273896 -608.255911199211 0.584066074685 -608.788447928954 -0.532536729743 -609.006389168160 -0.217941239206 -609.075523181703 -0.069134013543 -609.114759793251 -0.039236611548 -609.119059778248 -0.004299984997 -609.119695475012 -0.000635696764 -609.119811744858 -0.000116269846 -609.119827156104 -0.000015411246 -609.119812657381 0.000014498723 -609.119812119254 0.000000538127 -609.119813073989 -0.000000954734 -609.119813095000 -0.000000021012 -609.119813134171 -0.000000039170 -609.119813136873 -0.000000002702 -609.119813137175 -0.000000000302 -609.119813137212 -0.000000000036 -609.119813137205 0.000000000007 -609.119813137 19 6.061501395887e+02 -3.007648459368e+03 9.976103048274e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047429. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.25D-15 1.33D-09 XBig12= 5.62D+02 1.75D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.25D-15 1.33D-09 XBig12= 1.38D+02 1.85D+00. 72 vectors produced by pass 2 Test12= 7.25D-15 1.33D-09 XBig12= 6.16D-01 1.09D-01. 72 vectors produced by pass 3 Test12= 7.25D-15 1.33D-09 XBig12= 3.09D-04 1.88D-03. 54 vectors produced by pass 4 Test12= 7.25D-15 1.33D-09 XBig12= 4.95D-08 2.63D-05. 12 vectors produced by pass 5 Test12= 7.25D-15 1.33D-09 XBig12= 5.30D-12 3.41D-07. 2 vectors produced by pass 6 Test12= 7.25D-15 1.33D-09 XBig12= 9.82D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.079 -4.273 150.845 0.084 0.408 57.823 411.361 -32.502 347.051 0.382 1.095 87.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT987.600S 2017-12-19T17:40:12.000+01:00 -18.72896 -14.06235 -13.99622 -10.02136 -9.99319 -9.97313 -9.93230 -9.92560 -9.92258 -9.91906 -9.91694 -9.91579 -9.91198 -9.90675 -0.96126 -0.89242 -0.84440 -0.78342 -0.74201 -0.70092 -0.68331 -0.67316 -0.61358 -0.58685 -0.55102 -0.54200 -0.51016 -0.48795 -0.47588 -0.42994 -0.42726 -0.41053 -0.40425 -0.39587 -0.38902 -0.38520 -0.37869 -0.36839 -0.34709 -0.34531 -0.31541 -0.30617 -0.30454 -0.30206 -0.23465 -0.22728 -0.21622 -0.20808 -0.20782 -0.10306 -0.05335 -0.03860 -0.01652 0.04132 0.05893 0.07003 0.08228 0.10132 0.11542 0.11794 0.12169 0.12645 0.13716 0.14536 0.15082 0.16612 0.17550 0.18638 0.19915 0.20464 0.21534 0.21982 0.23699 0.24308 0.24972 0.25057 0.26572 0.27290 0.27887 0.28807 0.30006 0.30876 0.31321 0.32886 0.33029 0.33975 0.34393 0.35967 0.36122 0.36377 0.38121 0.38258 0.39135 0.39148 0.40376 0.40766 0.42700 0.44441 0.44729 0.47205 0.47685 0.48561 0.49614 0.52307 0.53107 0.54184 0.55490 0.57797 0.59648 0.60604 0.62114 0.65061 0.65877 0.68095 0.69189 0.71240 0.74025 0.77240 0.78552 0.80511 0.84045 0.85347 0.88837 0.91398 0.91575 0.93721 0.95596 0.97462 0.99493 1.00601 1.03025 1.03216 1.05089 1.06837 1.09347 1.14190 1.18497 1.21438 1.22817 1.25437 1.32031 1.35672 1.40522 1.46194 1.50123 1.66457 22.27647 22.42243 22.43598 22.51196 22.55153 22.59005 22.60651 22.67644 22.70019 22.71941 22.77460 31.44628 31.54784 41.55192 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 O N N C C C C C C C C C C C H H H H H H H H H H -0.233412 -0.413343 -0.064328 0.100750 0.325813 0.394116 -0.402970 -0.352287 -0.348418 -0.784025 -0.030009 -0.250413 -0.230027 -0.228836 0.228146 0.333887 0.212577 0.300326 0.249403 0.249462 0.251408 0.227940 0.232440 0.231801 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 N N C C C C C C C C C C C -0.233412 -0.079456 -0.064328 0.100750 0.325813 0.394116 -0.174824 -0.139710 -0.048092 -0.033752 -0.030009 -0.022474 0.002413 0.002964 0.00000 -1.16833489e-01 -2.66818692e+00 2.08327363e-02 2.23079101e+02 -4.27273985e+00 1.50844736e+02 8.42351981e-02 4.08303504e-01 5.78234728e+01 -7.5588 -0.0006 -0.0005 0.0001 3.3385 5.4959 14.8642 73.6706 95.3884 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 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 14.5861 73.6632 95.3868 125.4501 135.2187 195.9023 227.3792 265.9087 328.4279 361.3149 399.3476 454.9516 502.2727 545.9472 571.1193 586.8144 615.7572 652.4469 661.5077 692.5113 723.4075 771.8841 784.4789 824.9594 855.7902 858.5041 885.9362 941.5330 977.7040 989.0809 990.3454 1017.9918 1023.1079 1026.9502 1051.5861 1055.8776 1083.7456 1145.8910 1172.6966 1189.1202 1205.9831 1286.5796 1316.1747 1376.7677 1389.8215 1401.4408 1405.4324 1438.3327 1465.8191 1466.9923 1487.9079 1512.7783 1586.3088 1608.8561 1618.3983 1644.2598 2985.7267 3064.0018 3115.2913 3127.3939 3138.2571 3150.8728 3162.3006 3172.1941 3202.2022 3510.3884 3.8354 2.0121 1.5115 5.5062 4.7152 3.3621 5.7652 4.1255 4.5725 6.0277 2.7806 3.5646 6.2028 5.2778 3.7922 7.0214 6.4414 6.8671 2.6454 1.5792 1.6817 3.0392 1.4697 2.1084 1.2590 6.4340 5.8199 1.4471 2.7989 1.3718 5.7281 1.3471 2.6398 2.0380 1.5536 2.6849 1.6987 3.9769 1.0641 1.2960 1.4549 2.2079 1.3651 2.7446 7.0609 2.5263 1.2516 2.3407 1.0429 1.2133 2.5293 4.7075 6.1188 6.0114 5.5132 6.8392 1.0387 1.0979 1.0976 1.0849 1.0884 1.0932 1.0966 1.0992 1.0923 1.0778 0.0005 0.0064 0.0081 0.0511 0.0508 0.0760 0.1756 0.1719 0.2906 0.4636 0.2613 0.4347 0.9220 0.9268 0.7288 1.4245 1.4390 1.7223 0.6820 0.4462 0.5185 1.0669 0.5329 0.8454 0.5432 2.7939 2.6913 0.7558 1.5763 0.7907 3.3101 0.8225 1.6280 1.2663 1.0122 1.7636 1.1755 3.0767 0.8622 1.0797 1.2467 2.1533 1.3933 3.0652 8.0358 2.9234 1.4566 2.8531 1.3203 1.5384 3.2991 6.3474 9.0718 9.1677 8.5079 10.8943 5.4556 6.0726 6.2764 6.2517 6.3156 6.3944 6.4608 6.5167 6.5990 7.8255 2.0750 2.6759 0.1071 1.1824 4.5304 0.1162 0.5034 0.4485 0.4541 3.3649 0.0046 1.0600 0.4916 2.4143 5.7564 0.1014 0.0571 7.5583 20.1731 42.5687 22.3551 88.7465 63.3760 6.2253 0.0869 4.2811 15.5301 3.3374 0.8729 0.4900 1.5735 1.1522 0.6150 11.0117 13.2683 13.1473 29.4993 10.1416 2.4238 13.2590 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