Gaussian 09 GINC-KIMIK2079 CBGUSER 000270950 EM64L-G09RevD.01 9-Mar-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 176.13049999999993 0 1 AuxInfo=1/0/N:7,14,5,12,13,10,11,4,8,6,9,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s5;;s1s2s3;s6;s6;s8s10;s8s11;s8;s4;s4;s5;s5;s2;s7;s7;s7;s3;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4704.inp" -scrdir="/scratch/" chk=000270950.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270950 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 13 14 14 14 9 4 9 19 6 9 23 5 15 16 7 17 18 10 11 20 21 22 12 13 14 12 24 13 25 26 27 28 29 30 1.2189 1.4873 1.4211 1.0174 1.4338 1.4203 1.0205 1.5375 1.1176 1.1126 1.525 1.1066 1.1098 1.4095 1.4062 1.0974 1.0959 1.0967 1.4024 1.4053 1.4943 1.3952 1.0866 1.3927 1.096 1.0889 1.0898 1.0972 1.0995 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 9 6 6 9 2 2 2 5 5 15 4 4 4 7 7 17 3 3 10 5 5 5 20 20 21 12 12 13 1 1 2 6 6 12 6 6 13 8 8 10 8 8 11 8 8 8 28 28 29 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 19 19 9 23 23 5 15 16 15 16 16 7 17 18 17 18 18 10 11 11 20 21 22 21 22 22 13 14 14 2 3 3 12 24 24 13 25 25 10 26 26 11 27 27 28 29 30 29 30 30 117.2826 114.3685 119.2723 124.6516 115.3464 119.0115 112.5354 108.8414 107.137 110.1476 111.0056 106.9668 110.8887 110.5981 109.578 109.8978 109.7777 105.9819 117.1085 122.736 120.1393 111.5943 111.9704 111.0599 107.5165 107.0878 107.3629 119.1278 120.8968 119.9752 122.2803 123.9525 113.7144 119.5929 120.9314 119.4756 119.4686 120.4145 120.1161 120.7095 120.0069 119.2835 120.9612 119.78 119.2588 112.7679 111.1583 111.2526 107.0478 107.0494 107.275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 9 9 9 19 19 19 4 4 19 19 9 9 23 23 6 6 23 23 2 2 2 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 11 11 3 3 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 6 6 24 24 6 6 25 25 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 4 4 4 4 4 4 9 9 9 9 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 5 15 16 5 15 16 1 3 1 3 10 11 10 11 1 2 1 2 7 17 18 7 17 18 7 17 18 20 21 22 20 21 22 20 21 22 12 24 12 24 13 25 13 25 10 26 10 26 11 27 11 27 28 29 30 28 29 30 8 26 8 26 8 27 8 27 -88.7674 33.6184 148.9518 58.1185 -179.4957 -64.1623 -14.065 168.4823 -159.2809 23.2664 -172.4201 9.0426 -3.9668 177.496 -3.5778 173.8259 -171.6399 5.7638 -176.9294 -54.7483 61.7297 61.4243 -176.3946 -59.9166 -56.8597 65.3214 -178.2006 -60.0362 60.5431 -179.4457 177.3754 -62.0454 57.9659 61.1872 -178.2336 -58.2224 -178.2882 1.6526 0.289 -179.7701 178.2809 -2.0453 -0.2135 179.4603 -0.0272 179.8901 -179.9088 0.0085 0.1042 -179.8376 179.9869 0.0452 -1.2112 119.0118 -121.5035 178.9082 -60.8688 58.6159 -0.1679 179.9142 179.8904 -0.0275 0.0162 179.9583 -179.6585 0.2835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 5946 LenP2D= 19637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.18D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00270 0.00421 0.00442 0.00602 0.00841 0.00891 0.01304 0.01434 0.01540 0.01760 0.01966 0.02051 0.02057 0.02080 0.02095 0.02111 0.02121 0.03627 0.04015 0.04848 0.05306 0.05352 0.05528 0.05559 0.07173 0.07213 0.08175 0.09582 0.12085 0.12945 0.15754 0.15915 0.15990 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16024 0.16041 0.16437 0.21852 0.22015 0.22132 0.22430 0.22940 0.23311 0.24017 0.24996 0.25439 0.26365 0.28740 0.30004 0.31947 0.32368 0.32604 0.32966 0.33163 0.33583 0.33749 0.33820 0.33983 0.34030 0.34094 0.34465 0.34636 0.34879 0.35043 0.35295 0.35806 0.41041 0.41626 0.42220 0.43430 0.44266 0.44481 0.44845 0.45507 0.45718 0.49172 0.52807 0.80015 RFO step: Lambda=-1.36820516D-08. 1 2 3 0.00134723 0.00000126 0.00000000 0.00000063 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.39754 2.77960 2.64236 1.92941 2.68918 2.65860 1.93160 2.92390 2.08598 2.09408 2.91738 2.09610 2.09053 2.68394 2.68582 2.08967 2.09149 2.08763 2.67793 2.68180 2.87134 2.66479 2.07614 2.66343 2.06236 2.07251 2.07398 2.08616 2.09136 2.09100 2.11225 2.05883 2.10292 2.23370 2.00254 2.04680 1.98156 1.85949 1.90385 1.91245 1.91951 1.88378 1.94983 1.91351 1.89364 1.91558 1.92271 1.86659 2.04989 2.15631 2.07698 1.93679 1.94249 1.94035 1.88076 1.88046 1.88030 2.04902 2.12019 2.11397 2.13600 2.16968 1.97747 2.10418 2.09241 2.08659 2.08433 2.07994 2.11892 2.11625 2.08690 2.08004 2.13561 2.07932 2.06825 1.94537 1.94462 1.94526 1.87840 1.87907 1.86738 -1.72895 0.37770 2.40700 1.26801 -2.90852 -0.87922 -0.04019 3.11019 -3.03351 0.11686 3.13818 -0.00097 -0.02226 3.12179 0.03537 -3.11521 -3.08697 0.04564 -3.13470 -1.00721 1.02558 1.07195 -3.08375 -1.05097 -0.99610 1.13139 -3.11901 -1.04785 1.04653 -3.14044 3.10903 -1.07977 1.01644 1.05819 -3.13061 -1.03440 -3.13910 0.00165 0.00016 3.14091 3.13776 -0.00623 -0.00135 3.13785 -0.00039 3.14138 -3.13948 0.00230 -0.00084 -3.14063 3.13825 -0.00153 -0.02388 2.07477 -2.12384 3.12031 -1.06422 1.02036 0.00073 -3.14105 -3.14003 0.00138 0.00172 3.14152 -3.13742 0.00238 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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-0.00011 -0.00009 -0.00012 -0.00016 -0.00013 0.00038 0.00047 0.00013 0.00022 -0.00034 -0.00071 -0.00007 -0.00044 -0.00005 -0.00009 0.00001 -0.00003 0.00011 0.00007 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00006 0.00005 0.00006 -0.00008 -0.00004 -0.00017 -0.00013 -0.00006 -0.00001 0.00033 0.00037 -0.00002 -0.00007 -0.00006 0.00001 -0.00003 0.00007 0.00002 0.00002 0.00000 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00004 0.00002 -0.00001 -0.00004 0.00005 0.00002 -0.00007 0.00006 -0.00002 0.00000 0.00001 0.00002 -0.00008 0.00004 0.00003 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00052 -0.00058 -0.00058 0.00013 0.00008 0.00008 0.00024 0.00015 -0.00043 -0.00053 0.00027 0.00031 0.00028 0.00032 0.00011 0.00021 0.00010 0.00020 -0.00001 -0.00002 -0.00009 0.00008 0.00007 0.00000 0.00008 0.00007 0.00000 0.00007 0.00007 0.00006 0.00014 0.00014 0.00013 0.00016 0.00015 0.00015 0.00006 0.00005 0.00002 0.00000 -0.00003 -0.00005 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00005 -0.00003 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00006 0.00010 0.00000 -0.00007 0.00005 0.00002 -0.00005 0.00005 -0.00004 0.00002 0.00000 -0.00008 0.00002 -0.00001 0.00008 0.00001 -0.00002 -0.00003 -0.00002 0.00005 -0.00005 0.00000 0.00007 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00004 -0.00006 0.00001 0.00005 -0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00006 0.00002 0.00002 -0.00004 -0.00004 -0.00002 -0.00085 -0.00092 -0.00092 -0.00023 -0.00030 -0.00030 0.00043 0.00025 -0.00019 -0.00038 0.00232 0.00262 0.00144 0.00174 -0.00025 -0.00006 0.00065 0.00084 -0.00012 -0.00006 -0.00008 -0.00005 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00009 0.00005 0.00007 0.00007 0.00002 0.00004 0.00004 0.00000 0.00002 0.00045 0.00052 0.00016 0.00023 -0.00037 -0.00076 -0.00006 -0.00045 -0.00002 -0.00011 0.00002 -0.00007 0.00013 0.00006 0.00008 0.00002 0.00003 0.00002 0.00002 0.00007 0.00007 0.00006 -0.00012 -0.00003 -0.00019 -0.00010 -0.00009 -0.00003 0.00032 0.00038 2.39755 2.77963 2.64231 1.92938 2.68927 2.65860 1.93160 2.92390 2.08597 2.09411 2.91741 2.09607 2.09053 2.68392 2.68580 2.08966 2.09147 2.08762 2.67790 2.68180 2.87133 2.66482 2.07612 2.66342 2.06236 2.07250 2.07396 2.08615 2.09135 2.09100 2.11228 2.05877 2.10302 2.23371 2.00247 2.04685 1.98158 1.85944 1.90390 1.91241 1.91953 1.88378 1.94975 1.91353 1.89363 1.91565 1.92272 1.86657 2.04986 2.15630 2.07703 1.93674 1.94249 1.94042 1.88075 1.88047 1.88028 2.04906 2.12019 2.11393 2.13594 2.16970 1.97751 2.10415 2.09245 2.08659 2.08432 2.07989 2.11897 2.11624 2.08688 2.08006 2.13558 2.07931 2.06829 1.94543 1.94464 1.94529 1.87836 1.87903 1.86736 -1.72980 0.37678 2.40608 1.26779 -2.90882 -0.87952 -0.03976 3.11043 -3.03371 0.11648 3.14050 0.00166 -0.02082 3.12353 0.03512 -3.11527 -3.08632 0.04648 -3.13482 -1.00727 1.02549 1.07190 -3.08374 -1.05097 -0.99613 1.13142 -3.11900 -1.04776 1.04658 -3.14037 3.10910 -1.07974 1.01649 1.05823 -3.13062 -1.03439 -3.13866 0.00217 0.00031 3.14114 3.13740 -0.00699 -0.00140 3.13740 -0.00042 3.14127 -3.13946 0.00223 -0.00072 -3.14056 3.13834 -0.00151 -0.02386 2.07479 -2.12381 3.12038 -1.06415 1.02043 0.00061 -3.14108 -3.14022 0.00128 0.00164 3.14149 -3.13710 0.00276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.005066 0.001347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.252613e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 13 14 14 14 9 4 9 19 6 9 23 5 15 16 7 17 18 10 11 20 21 22 12 13 14 12 24 13 25 26 27 28 29 30 1.2687 1.4709 1.3983 1.021 1.4231 1.4069 1.0222 1.5473 1.1039 1.1081 1.5438 1.1092 1.1063 1.4203 1.4213 1.1058 1.1068 1.1047 1.4171 1.4191 1.5194 1.4101 1.0986 1.4094 1.0914 1.0967 1.0975 1.1039 1.1067 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 9 6 6 9 2 2 2 5 5 15 4 4 4 7 7 17 3 3 10 5 5 5 20 20 21 12 12 13 1 1 2 6 6 12 6 6 13 8 8 10 8 8 11 8 8 8 28 28 29 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 19 19 9 23 23 5 15 16 15 16 16 7 17 18 17 18 18 10 11 11 20 21 22 21 22 22 13 14 14 2 3 3 12 24 24 13 25 25 10 26 26 11 27 27 28 29 30 29 30 30 121.0228 117.9621 120.4882 127.9818 114.737 117.2729 113.5351 106.5408 109.0827 109.5755 109.98 107.9328 111.7168 109.6361 108.4978 109.7544 110.1631 106.948 117.45 123.5476 119.0023 110.9696 111.2963 111.1739 107.7593 107.7425 107.7333 117.4003 121.4779 121.1216 122.3838 124.3137 113.3005 120.5608 119.8864 119.5528 119.4231 119.1715 121.4052 121.2521 119.5704 119.1775 122.3613 119.1364 118.5022 111.4616 111.4184 111.4554 107.6245 107.663 106.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 9 9 9 19 19 19 4 4 19 19 9 9 23 23 6 6 23 23 2 2 2 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 11 11 3 3 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 6 6 24 24 6 6 25 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 4 4 4 4 4 4 9 9 9 9 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 5 15 16 5 15 16 1 3 1 3 10 11 10 11 1 2 1 2 7 17 18 7 17 18 7 17 18 20 21 22 20 21 22 20 21 22 12 24 12 24 13 25 13 25 10 26 10 26 11 27 11 27 28 29 30 28 29 30 8 26 8 26 8 27 8 -99.0616 21.6406 137.9112 72.6517 -166.6462 -50.3756 -2.3028 178.2005 -173.8075 6.6958 179.8043 -0.0554 -1.2752 178.8651 2.0265 -178.4881 -176.8704 2.615 -179.6051 -57.7089 58.7611 61.4179 -176.6859 -60.2159 -57.0721 64.824 -178.7059 -60.0375 59.9619 -179.9341 178.1345 -61.8661 58.2379 60.6298 -179.3708 -59.2668 -179.8573 0.0946 0.009 179.9609 179.7805 -0.3568 -0.0771 179.7856 -0.0226 179.9878 -179.8787 0.1316 -0.0482 -179.9446 179.8085 -0.0879 -1.3684 118.8756 -121.6868 178.7808 -60.9752 58.4624 0.0417 -179.9687 -179.9104 0.0793 0.0987 179.9958 -179.7608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:7,14,5,12,13,10,11,4,8,6,9,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s5;;s1s2s3;s6;s6;s8s10;s8s11;s8;s4;s4;s5;s5;s2;s7;s7;s7;s3;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314127 0.000000 2.331651 2.379098 0.000000 2.783870 1.487344 3.735970 0.000000 3.536888 2.515731 4.435676 1.537489 0.000000 2.921909 3.743611 1.433767 5.000173 5.649283 0.000000 4.642963 3.854232 5.885145 2.522163 1.524954 7.056420 0.000000 5.213955 6.521799 4.239778 7.687159 8.259827 2.807516 9.598185 0.000000 1.218875 1.421067 1.420290 2.483807 3.313081 2.527569 4.656303 5.214051 0.000000 4.310646 4.781720 2.425750 6.159740 6.792047 1.409532 8.256176 2.431376 3.763084 0.000000 2.801421 4.410837 2.492705 5.398488 5.991965 1.406185 7.255679 2.434819 3.007495 2.440193 0.000000 5.270457 6.082442 3.710637 7.404057 8.006349 2.423985 9.439539 1.402359 4.944462 1.395202 2.804591 0.000000 4.134797 5.794152 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4.189895 6.115243 2.788575 2.182120 7.168711 1.097426 9.579618 4.777008 8.459712 7.173431 9.566576 8.457084 10.934343 2.598373 3.113505 3.092010 2.532757 4.730370 0.000000 5.303116 4.167058 6.404605 2.797602 2.185659 7.668030 1.095943 10.308409 5.194423 8.816662 7.978098 10.061426 9.338399 11.741535 3.173055 2.583394 2.543175 3.095803 4.392266 1.769018 0.000000 5.385965 4.678989 6.542714 3.484015 2.174919 7.668261 1.096728 10.133616 5.402932 8.837418 7.843202 9.990273 9.127236 11.505280 3.792405 3.782395 2.504127 2.505502 4.884922 1.764785 1.766716 0.000000 3.216126 2.522432 1.020546 3.996158 4.695932 2.085662 6.181908 4.739894 2.112979 2.535924 3.369289 3.927579 4.502901 6.210296 4.472513 4.546179 4.616717 4.591402 2.321701 6.556198 6.578952 6.831505 0.000000 4.845470 4.800903 2.644080 6.258835 6.892472 2.177614 8.394174 3.410443 4.057830 1.086601 3.430070 2.149238 3.885612 4.668271 6.605360 6.836593 6.788733 6.610646 4.610771 8.718787 8.860118 8.973450 2.309975 0.000000 2.084891 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10.142812 4.806105 11.393873 2.151222 7.057062 4.441715 4.151968 3.242657 2.836027 1.099486 9.207407 10.297524 10.514823 9.500738 8.776655 11.241930 12.114731 11.961099 6.752394 5.330872 4.909564 3.488809 2.781116 1.766346 0.000000 6.899534 8.436646 6.214840 9.490169 9.890319 4.807371 11.155767 2.152242 7.080532 4.453998 4.143138 3.257786 2.822408 1.099287 9.300970 10.407532 10.188875 9.119154 8.733277 11.068669 11.970328 11.576099 6.760946 5.348586 4.897596 3.512889 2.755661 1.766204 1.770632 0.000000 2.4290446 0.2356845 0.2228818 -9.92796 -9.89705 -9.89686 -9.89522 -9.89316 -9.88830 -9.88363 -9.88221 -9.87923 -0.97962 -0.85954 -0.83162 -0.76950 -0.70949 -0.69002 -0.67155 -0.62975 -0.60198 -0.56230 -0.54466 -0.53225 -0.51896 -0.50089 -0.47481 -0.42183 -0.41207 -0.40732 -0.40147 -0.39315 -0.37541 -0.37208 -0.36883 -0.36379 -0.35433 -0.33386 -0.32977 -0.32655 -0.31854 -0.30674 -0.30562 -0.29206 -0.28802 -0.25679 -0.22018 -0.21939 -0.20772 -0.17681 -0.02800 -0.02124 0.02254 0.04023 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2.192607 6.578496 6.591076 6.938138 0.000000 4.912831 4.728231 2.641992 6.192900 6.946447 2.186150 8.453857 3.452227 4.046854 1.098648 3.446634 2.173432 3.900924 4.734838 6.526404 6.706109 6.854581 6.723073 4.441555 8.763309 8.861827 9.087264 2.288799 0.000000 2.195001 4.168587 2.749554 4.992769 5.738624 2.173287 6.877041 3.468849 2.778344 3.434795 1.091352 3.917844 2.186457 4.745444 4.571172 5.868592 6.330378 5.177459 4.830736 6.639037 7.571092 7.556573 3.750398 4.345514 0.000000 6.427372 6.908831 4.597289 8.320533 9.053029 3.444924 10.533739 2.178283 5.927460 2.167775 3.923164 1.096724 3.423521 2.772905 8.455218 8.936408 9.078110 8.650778 6.797966 10.706770 11.053233 11.137718 4.611271 2.486701 5.014458 0.000000 4.696873 6.545141 4.660515 7.479606 8.171757 3.431439 9.326412 2.176045 5.150787 3.899775 2.160393 3.421035 1.097504 2.760132 7.066845 8.336192 8.696518 7.520476 7.063547 9.062307 10.059158 9.938361 5.485438 4.998401 2.502058 4.336092 0.000000 7.552651 8.618966 6.288656 9.912790 10.622751 4.904567 12.019173 2.180563 7.419206 4.077343 4.658013 2.669611 3.476517 1.103947 9.831067 10.635991 10.815844 10.069321 8.717036 12.019711 12.650926 12.603707 6.592740 4.755257 5.624622 2.418660 3.830214 0.000000 7.081012 8.517177 6.300379 9.676630 10.496265 4.897143 11.776090 2.182117 7.207632 4.505115 4.230127 3.289252 2.895324 1.106698 9.402239 10.404408 10.864132 9.942376 8.802476 11.618487 12.414399 12.429425 6.817019 5.403207 4.994472 3.531623 2.838910 1.784182 0.000000 7.078175 8.508448 6.302750 9.656237 10.232412 4.899644 11.538057 2.182438 7.203168 4.518138 4.220838 3.305513 2.879397 1.106511 9.450537 10.503097 10.543355 9.540618 8.773816 11.432830 12.283207 12.054207 6.829863 5.421259 4.980695 3.557316 2.808492 1.784469 1.779022 0.000000 2.5662297 0.2248998 0.2132933 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= 166 166 166 166 166 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 5911 LenP2D= 19427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.62D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 165 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.354112256151 -612.313813638773 0.040298617378 -612.592744788662 -0.278931149889 -612.575969033787 0.016775754875 -612.670538966975 -0.094569933188 -612.709581556689 -0.039042589714 -612.710176329500 -0.000594772811 -612.710284999160 -0.000108669661 -612.710292318282 -0.000007319122 -612.710374309902 -0.000081991619 -612.710374146091 0.000000163811 -612.710374616733 -0.000000470643 -612.710374678070 -0.000000061337 -612.710374700600 -0.000000022530 -612.710374701770 -0.000000001171 -612.710374701813 -0.000000000042 -612.710374701810 0.000000000003 -612.710374702 17 6.100419725816e+02 -3.099835455482e+03 1.040581665857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.72210757e-01 1.23135586e+00 -5.26023336e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001059821 -0.063322806 0.013870512 0.002816677 -0.015491467 -0.001576617 -0.001071892 -0.008102160 0.004905271 0.003775669 0.004622492 0.008716224 0.004268461 -0.002140846 -0.002582709 -0.018019168 0.011449785 -0.002258702 -0.004914670 -0.003877721 -0.003481537 0.007329696 -0.002174321 -0.000607979 -0.002807315 0.070220717 -0.011888098 -0.002710673 0.000339629 0.000177639 -0.010279521 -0.013952152 0.002539097 0.002854014 0.003754280 -0.000525964 0.002561043 0.000101647 0.000035086 0.010801329 -0.003431558 -0.000587111 0.001915084 0.008271312 -0.005514825 -0.000187820 -0.002405075 -0.002915179 -0.000388277 0.002746095 0.000548740 0.000172105 0.000904309 0.002503201 0.002239593 0.006169914 -0.000979122 0.001431178 -0.004321946 0.003205388 -0.003936056 0.004524376 0.003535664 -0.002623199 -0.001337839 -0.004914233 -0.002040758 0.000455449 -0.000049760 -0.003131629 0.006905141 -0.000788899 0.002183677 0.004611001 -0.000942919 0.004213560 0.002638090 -0.000736825 0.001368650 -0.004378605 0.000433041 0.001896596 0.004222649 -0.000813682 0.002067177 -0.002976635 0.003516224 0.001276292 -0.004023754 -0.002821928 0.070220717 0.011208361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.719259068068 -612.719265618894 -0.000006550826 -612.719265571213 0.000000047680 -612.719265640053 -0.000000068840 -612.719265647015 -0.000000006962 -612.719265647494 -0.000000000479 -612.719265647495 -0.000000000001 -612.719265647502 -0.000000000007 -612.719265648 8 6.095818619717e+02 -3.080266830809e+03 1.031052020348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.725039 -14.035582 -14.022368 -10.025636 -9.946925 -9.929139 -9.903334 -9.901697 -9.898295 -9.895246 -9.893322 -9.888562 -9.885644 -9.885371 -0.955225 -0.861419 -0.835861 -0.764519 -0.708241 -0.687280 -0.667317 -0.633669 -0.603790 -0.564039 -0.547005 -0.533675 -0.521501 -0.501830 -0.477118 -0.426814 -0.410144 -0.408411 -0.399631 -0.392436 -0.375200 -0.367129 -0.366022 -0.361830 -0.351047 -0.334012 -0.331488 -0.327605 -0.315111 -0.307628 -0.302739 -0.290739 -0.288528 -0.255838 -0.217783 -0.212287 -0.206912 -0.178253 -0.030814 -0.026148 0.022262 0.029064 0.078617 0.088322 0.096812 0.106143 0.109832 0.114201 0.121054 0.128353 0.140295 0.152308 0.157952 0.162493 0.165375 0.167649 0.177097 0.181502 0.188127 0.189824 0.197304 0.208464 0.214277 0.223170 0.228238 0.252715 0.254043 0.257206 0.265011 0.274256 0.275640 0.285674 0.296198 0.298406 0.313520 0.323734 0.327958 0.332377 0.342377 0.348958 0.354334 0.360703 0.362364 0.371417 0.389242 0.396019 0.404821 0.408737 0.413696 0.423324 0.426117 0.430251 0.443932 0.449869 0.477371 0.492007 0.505970 0.512319 0.523813 0.548928 0.567888 0.618632 0.631865 0.641243 0.643312 0.665036 0.668159 0.696855 0.746629 0.748096 0.790206 0.809767 0.827371 0.853809 0.866504 0.897127 0.901229 0.928489 0.941088 0.947739 0.972822 0.987739 1.008834 1.035703 1.037473 1.048871 1.054225 1.071109 1.075827 1.099300 1.108552 1.122325 1.130919 1.136448 1.197432 1.218941 1.252020 1.292999 1.330301 1.373106 1.440784 1.452296 1.509095 1.717023 22.303726 22.400692 22.506132 22.554027 22.585004 22.602893 22.621179 22.651679 22.664781 22.714864 22.791300 31.475679 31.519754 41.561148 29.117772 22.045104 22.046297 15.960255 15.957325 15.959125 15.956589 15.954824 15.955336 15.958602 15.954879 15.954346 15.957858 15.956256 2.325306 2.195110 1.939361 1.534402 1.449877 1.560076 1.595967 1.512943 1.582600 1.547917 1.521490 1.359127 1.515488 1.511473 1.295651 1.343225 1.039252 1.345984 1.329629 1.221552 1.334845 1.122694 1.196223 1.072482 1.902458 1.368166 1.208634 1.278309 1.234541 1.507930 1.190315 1.295484 1.139443 1.466865 1.177967 2.037257 2.261689 1.534633 1.411668 1.642541 2.115141 1.320605 1.312414 1.168843 1.196299 1.164869 1.690794 1.133749 1.189363 1.442470 1.048893 1.375703 1.232229 1.388598 1.282535 1.238980 1.051721 1.306093 0.899466 1.272295 1.359297 1.262285 1.460488 1.400505 1.429255 1.636213 1.433484 1.380491 1.325793 1.230377 1.157862 1.530167 1.338348 1.389265 1.390337 1.482110 1.538378 1.754945 1.400441 1.422061 1.907256 2.104319 1.450768 1.708545 2.289398 2.028166 2.019081 1.643325 2.078698 2.029916 2.208525 1.826590 1.966166 2.467082 2.102069 1.867553 1.596575 2.832238 2.591574 2.186517 2.140525 2.190022 2.771649 2.648857 2.917869 2.211046 1.934002 2.274812 2.494065 2.330278 2.677459 2.973159 2.662762 2.656757 3.019806 2.812740 2.955357 2.905171 2.895585 3.006479 3.016228 2.924360 2.918367 2.579413 2.733182 2.928826 2.699947 2.528445 2.646030 2.640201 2.715362 2.626390 2.720621 2.683580 2.681400 2.609562 2.724281 2.604774 3.097929 2.940411 3.281852 3.475467 3.452306 4.994559 57.409614 57.395285 57.413060 57.412310 57.407925 57.396931 57.400225 57.374587 57.383479 57.396867 57.382251 80.072066 80.073336 105.846292 6.095818619717D+02 PT1605.900S Fri Mar 9 10:15:22 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.258399 -0.403340 -0.507993 -0.358899 -0.347803 0.472146 -0.688679 0.479099 0.273979 -0.456874 -0.331618 -0.426673 -0.377000 -0.824732 0.248172 0.211352 0.183339 0.229100 0.268736 0.221919 0.210090 0.222606 0.287259 0.221125 0.305890 0.233595 0.233640 0.221781 0.229667 0.228516 0.00000 -9.92914 -9.90333 -9.90170 -9.89830 -9.89525 -9.89332 -9.88856 -9.88564 -9.88537 -0.95523 -0.86142 -0.83586 -0.76452 -0.70824 -0.68728 -0.66732 -0.63367 -0.60379 -0.56404 -0.54700 -0.53368 -0.52150 -0.50183 -0.47712 -0.42681 -0.41014 -0.40841 -0.39963 -0.39244 -0.37520 -0.36713 -0.36602 -0.36183 -0.35105 -0.33401 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135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13250 0.85923 0.96989 0.85741 1.29805 1.01353 1.07748 0.45001 0.23209 0.40746 1.15912 0.83124 0.81771 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2.9935 12.3422 6.3338 -3.1066 -0.5970 -1.9092 -2.3860 -5.3035 -5908.9866 -469.4506 -209.6278 -19.7959 -41.9881 -10.1483 1.9512 -8.5612 15.5510 -1072.3110 -1093.7634 -127.4856 -2.0697 -8.5016 3.0564 0 -612.7192656 3.371E-9 1.026E-5 6.6491039,1.3589213,-8.0080252,-5.2844596,0.2956264,-0.4040935 C01 [X(C11H16N2O1)] -0.4474968 1.5007582 -0.3853133 @ -0.000007176 0.000019772 -0.000007472 0.000023700 -0.000011961 -0.000017899 -0.000022086 0.000012658 -0.000022083 -0.000000973 0.000001897 0.000003221 -0.000004203 0.000007492 -0.000003538 0.000034070 -0.000012915 0.000014124 -0.000001436 -0.000000207 -0.000002157 -0.000003132 0.000013608 -0.000001802 -0.000011469 -0.000017841 0.000031124 -0.000018910 0.000012141 0.000013403 -0.000001717 -0.000001669 -0.000026671 0.000012831 -0.000005832 0.000001412 -0.000000368 -0.000009474 -0.000001207 -0.000010864 0.000003240 -0.000002833 -0.000000619 -0.000005374 -0.000007191 -0.000006811 -0.000005652 0.000009563 0.000005898 -0.000000948 0.000006356 0.000001478 0.000007534 -0.000004300 -0.000008810 -0.000010283 0.000013764 0.000000424 0.000001120 -0.000007741 0.000000488 -0.000004611 -0.000002888 -0.000002172 0.000003854 0.000000429 0.000007585 -0.000001582 0.000008582 0.000002703 -0.000002921 0.000016125 -0.000000044 0.000002618 0.000003058 -0.000000823 -0.000000603 0.000009040 0.000001933 0.000003461 -0.000012272 0.000004021 -0.000002275 0.000001776 0.000002975 -0.000001815 -0.000006695 0.000003509 0.000006568 -0.000005227 176.13049999999993 AuxInfo=1/0/N:7,14,5,12,13,10,11,4,8,6,9,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s5;;s1s2s3;s6;s6;s8s10;s8s11;s8;s4;s4;s5;s5;s2;s7;s7;s7;s3;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000270950 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:7,14,5,12,13,10,11,4,8,6,9,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s5;;s1s2s3;s6;s6;s8s10;s8s11;s8;s4;s4;s5;s5;s2;s7;s7;s7;s3;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9578.inp" -scrdir="/scratch/" chk=000270950-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 000270950 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000071 0.000026 0.038790 0.009931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.034399e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.9137101364 172 400 172 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:7,14,5,12,13,10,11,4,8,6,9,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s5;;s1s2s3;s6;s6;s8s10;s8s11;s8;s4;s4;s5;s5;s2;s7;s7;s7;s3;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337759 0.000000 2.366716 2.343227 0.000000 2.842541 1.470902 3.724762 0.000000 3.693775 2.524902 4.586428 1.547261 0.000000 2.998993 3.718692 1.423053 5.020478 5.826968 0.000000 4.776297 3.881420 6.021483 2.558337 1.543813 7.233588 0.000000 5.374923 6.568822 4.288946 7.803214 8.537756 2.867513 9.897353 0.000000 1.268722 1.398275 1.406869 2.497742 3.446186 2.543330 4.774443 5.307169 0.000000 4.398284 4.745102 2.430156 6.152959 6.925310 1.420280 8.396084 2.463770 3.778632 0.000000 2.917998 4.447513 2.506101 5.511392 6.277444 1.421275 7.547446 2.478242 3.075225 2.448396 0.000000 5.393101 6.075387 3.733407 7.441239 8.189775 2.458123 9.637773 1.417101 4.991858 1.410146 2.826516 0.000000 4.276837 5.841650 3.773082 6.919885 7.649882 2.444312 8.911046 1.419145 4.480141 2.802318 1.409428 2.423461 0.000000 6.785577 8.083209 5.808319 9.296674 10.007986 4.386926 11.346633 1.519447 6.804770 3.861711 3.868009 2.562339 2.559629 0.000000 2.387004 2.075223 3.923186 1.103852 2.181053 5.043696 2.811283 7.671863 2.545084 6.312412 5.263001 7.498935 6.643216 9.119707 0.000000 3.748295 2.111231 4.396093 1.108138 2.189453 5.744275 2.784509 8.561578 3.304107 6.781872 6.336498 8.110586 7.740737 10.064288 1.788777 0.000000 4.400904 2.773364 4.766969 2.185824 1.109209 6.064661 2.184321 8.813967 3.869473 6.994230 6.716051 8.307225 8.071420 10.296623 3.096122 2.556192 0.000000 3.333281 2.762233 4.370557 2.168857 1.106259 5.444519 2.187360 7.993446 3.270269 6.583233 5.748330 7.755184 7.061623 9.416660 2.498508 3.090959 1.780321 0.000000 3.245694 1.021001 2.510011 2.148101 2.941865 3.927756 4.339534 6.782911 2.108619 4.692496 4.911625 6.086438 6.248947 8.299940 2.985827 2.459748 2.792771 3.289424 0.000000 4.577417 4.196752 6.206384 2.821409 2.197285 7.313383 1.105807 9.860679 4.856859 8.577906 7.431984 9.748553 8.762952 11.269259 2.623493 3.138228 3.109245 2.545436 4.854482 0.000000 5.401430 4.198198 6.488246 2.826205 2.202140 7.783706 1.106768 10.535701 5.274967 8.894945 8.201865 10.191543 9.594351 12.013646 3.189021 2.597223 2.554117 3.114280 4.527041 1.787275 0.000000 5.560001 4.712300 6.742599 3.523634 2.199050 7.914614 1.104725 10.514428 5.562237 9.041603 8.214949 10.259781 9.542117 11.939529 3.820940 3.804586 2.527992 2.539278 5.083337 1.785435 1.786105 0.000000 3.245818 2.457733 1.022159 3.928425 4.757546 2.070565 6.237785 4.774530 2.083747 2.527508 3.378391 3.934917 4.514831 6.268483 4.364235 4.428655 4.715663 4.692468 2.192608 6.578496 6.591076 6.938139 0.000000 4.912831 4.728232 2.641993 6.192900 6.946448 2.186150 8.453858 3.452227 4.046855 1.098648 3.446634 2.173431 3.900924 4.734837 6.526404 6.706109 6.854581 6.723074 4.441555 8.763310 8.861827 9.087265 2.288799 0.000000 2.195002 4.168588 2.749554 4.992769 5.738625 2.173288 6.877041 3.468849 2.778345 3.434796 1.091353 3.917844 2.186457 4.745443 4.571172 5.868593 6.330378 5.177460 4.830737 6.639037 7.571092 7.556574 3.750398 4.345515 0.000000 6.427373 6.908832 4.597290 8.320533 9.053030 3.444925 10.533740 2.178284 5.927461 2.167776 3.923164 1.096724 3.423521 2.772904 8.455218 8.936408 9.078110 8.650779 6.797967 10.706770 11.053233 11.137719 4.611271 2.486701 5.014459 0.000000 4.696873 6.545141 4.660515 7.479605 8.171757 3.431439 9.326412 2.176045 5.150786 3.899775 2.160392 3.421035 1.097504 2.760132 7.066844 8.336191 8.696517 7.520476 7.063547 9.062307 10.059158 9.938361 5.485437 4.998400 2.502057 4.336092 0.000000 7.552651 8.618966 6.288656 9.912790 10.622751 4.904567 12.019173 2.180563 7.419206 4.077343 4.658012 2.669611 3.476516 1.103947 9.831067 10.635990 10.815843 10.069321 8.717035 12.019710 12.650925 12.603707 6.592739 4.755256 5.624622 2.418659 3.830214 0.000000 7.081013 8.517178 6.300380 9.676631 10.496266 4.897144 11.776091 2.182118 7.207632 4.505116 4.230127 3.289253 2.895325 1.106699 9.402239 10.404408 10.864132 9.942377 8.802477 11.618488 12.414399 12.429426 6.817019 5.403207 4.994473 3.531624 2.838911 1.784183 0.000000 7.078176 8.508449 6.302751 9.656237 10.232412 4.899645 11.538057 2.182438 7.203168 4.518138 4.220838 3.305513 2.879397 1.106511 9.450537 10.503097 10.543355 9.540619 8.773816 11.432830 12.283207 12.054208 6.829863 5.421259 4.980695 3.557316 2.808493 1.784469 1.779022 0.000000 C11H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:7,14,5,12,13,10,11,4,8,6,9,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s5;;s1s2s3;s6;s6;s8s10;s8s11;s8;s4;s4;s5;s5;s2;s7;s7;s7;s3;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5662300 0.2248998 0.2132933 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= 6786 NPrTT= 34272 LenC2= 5911 LenP2D= 19427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.62D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.368733022773 -612.263506065139 0.105226957635 -612.586555764626 -0.323049699487 -612.607324607250 -0.020768842624 -612.695773916852 -0.088449309602 -612.717875776863 -0.022101860010 -612.719074128796 -0.001198351933 -612.719196532710 -0.000122403914 -612.719202613478 -0.000006080768 -612.719285235626 -0.000082622148 -612.719284773387 0.000000462240 -612.719285549593 -0.000000776206 -612.719285574659 -0.000000025066 -612.719285603669 -0.000000029010 -612.719285604919 -0.000000001250 -612.719285604949 -0.000000000030 -612.719285604977 -0.000000000028 -612.719285605 17 6.095817290911e+02 -3.080266642416e+03 1.031051917583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282526. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 3.59D+02 1.14D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 9.22D+01 2.29D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 3.46D-01 7.10D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.05D-04 1.12D-03. 49 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 1.58D-08 1.22D-05. 4 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.83D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 5.80D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 415 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.640 6.465 130.821 -7.955 4.145 78.441 330.901 13.824 276.336 -20.062 14.737 120.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1194.100S Fri Mar 9 10:21:24 2018 -18.72505 -14.03558 -14.02236 -10.02563 -9.94693 -9.92914 -9.90334 -9.90170 -9.89830 -9.89525 -9.89333 -9.88857 -9.88565 -9.88537 -0.95523 -0.86142 -0.83586 -0.76452 -0.70824 -0.68728 -0.66732 -0.63367 -0.60379 -0.56404 -0.54701 -0.53368 -0.52150 -0.50183 -0.47712 -0.42681 -0.41015 -0.40841 -0.39963 -0.39244 -0.37520 -0.36713 -0.36602 -0.36183 -0.35105 -0.33401 -0.33149 -0.32761 -0.31511 -0.30763 -0.30274 -0.29074 -0.28853 -0.25584 -0.21778 -0.21229 -0.20692 -0.17825 -0.03082 -0.02615 0.02226 0.02906 0.07861 0.08832 0.09680 0.10614 0.10983 0.11420 0.12105 0.12835 0.14029 0.15231 0.15795 0.16249 0.16538 0.16765 0.17709 0.18150 0.18813 0.18982 0.19731 0.20846 0.21427 0.22318 0.22824 0.25269 0.25404 0.25721 0.26502 0.27425 0.27564 0.28565 0.29616 0.29839 0.31347 0.32374 0.32794 0.33239 0.34238 0.34896 0.35433 0.36070 0.36237 0.37141 0.38922 0.39601 0.40480 0.40874 0.41370 0.42329 0.42611 0.43022 0.44392 0.44986 0.47737 0.49200 0.50596 0.51231 0.52381 0.54893 0.56787 0.61862 0.63186 0.64124 0.64331 0.66505 0.66823 0.69686 0.74662 0.74810 0.79021 0.80977 0.82737 0.85381 0.86650 0.89713 0.90123 0.92848 0.94108 0.94773 0.97282 0.98773 1.00884 1.03570 1.03749 1.04887 1.05422 1.07111 1.07583 1.09930 1.10854 1.12233 1.13091 1.13645 1.19742 1.21895 1.25201 1.29299 1.33031 1.37311 1.44078 1.45230 1.50909 1.71702 22.30372 22.40069 22.50613 22.55403 22.58500 22.60289 22.62118 22.65167 22.66478 22.71486 22.79129 31.47568 31.51976 41.56114 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.297602 -0.421292 -0.492144 -0.337549 -0.338997 0.476036 -0.678775 0.452360 0.282262 -0.449188 -0.344816 -0.405806 -0.353646 -0.811756 0.251432 0.206328 0.182124 0.227737 0.277814 0.219664 0.204918 0.220865 0.283197 0.210007 0.305681 0.227071 0.226255 0.219992 0.229313 0.228518 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 -0.297602 -0.143478 -0.208947 0.120210 0.070863 0.476036 -0.033329 0.452360 0.282262 -0.239182 -0.039135 -0.178735 -0.127391 -0.133934 0.00000 4.60029360e-01 1.52281570e+00 2.65630172e-01 2.23640359e+02 6.46526161e+00 1.30821268e+02 -7.95483273e+00 4.14516518e+00 7.84414333e+01 -0.0009 -0.0008 -0.0004 3.2436 8.9221 13.0658 23.5547 34.6347 41.4437 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0987 34.3143 41.3814 53.8348 72.8939 81.8299 129.3998 155.8089 224.7337 247.3112 258.6609 278.2959 317.8841 330.5246 370.5060 379.5168 409.0654 456.5916 514.4082 564.0393 578.5322 632.8119 696.0118 701.8609 715.5862 753.5101 764.8054 815.3895 838.8249 854.2331 869.6868 890.3628 936.1874 961.9587 987.5494 989.1161 1009.0897 1046.3999 1047.0075 1110.2096 1112.2107 1128.3467 1145.9492 1192.3382 1210.7243 1223.7696 1249.1400 1270.3367 1301.5813 1307.4847 1312.0172 1362.0673 1369.7626 1390.3815 1397.9665 1411.5683 1451.4830 1470.6279 1470.9287 1472.7709 1478.2124 1485.7981 1489.0453 1506.5590 1516.4259 1594.8316 1630.3290 1644.3523 2972.4874 2976.0151 2977.9434 2987.7237 3036.6795 3049.4760 3069.3438 3078.7082 3079.0952 3082.1138 3099.4845 3120.8959 3134.7425 3192.0738 3524.0682 3547.6444 2.8966 2.5294 1.2808 4.0443 1.9507 4.5427 3.7323 3.2283 1.1153 3.9561 2.5442 2.4748 2.5129 3.8611 2.3854 2.6607 2.9492 4.6780 2.3548 4.3563 1.2467 6.5807 2.6751 10.4871 3.0110 1.3282 4.1370 1.4809 5.2032 1.2968 1.4623 1.7368 1.3499 3.4141 1.3181 1.4381 2.9030 3.2015 1.5300 3.5334 2.2948 1.3155 1.6846 1.1071 1.9241 2.4818 1.3249 2.3656 1.1525 1.2831 1.4264 2.4678 1.7851 1.2098 1.2336 3.8635 1.1152 1.1567 1.0745 1.0706 1.0828 1.1095 1.3729 2.0366 2.9855 5.3764 5.8850 4.4742 1.0371 1.0482 1.0500 1.0666 1.0957 1.0977 1.0985 1.0986 1.0999 1.1009 1.0881 1.0908 1.0955 1.0941 1.0761 1.0770 0.0008 0.0018 0.0013 0.0069 0.0061 0.0179 0.0368 0.0462 0.0332 0.1426 0.1003 0.1129 0.1496 0.2485 0.1929 0.2258 0.2908 0.5746 0.3671 0.8166 0.2459 1.5527 0.7635 3.0437 0.9084 0.4443 1.4257 0.5801 2.1570 0.5575 0.6517 0.8112 0.6971 1.8614 0.7574 0.8290 1.7416 2.0654 0.9882 2.5660 1.6725 0.9868 1.3034 0.9274 1.6618 2.1898 1.2181 2.2492 1.1503 1.2923 1.4467 2.6974 1.9734 1.3780 1.4204 4.5356 1.3843 1.4739 1.3697 1.3681 1.3941 1.4431 1.7935 2.7236 4.0450 8.0570 9.2160 7.1278 5.3989 5.4698 5.4864 5.6096 5.9528 6.0143 6.0973 6.1352 6.1440 6.1618 6.1586 6.2594 6.3424 6.5685 7.8738 7.9860 0.2087 2.5440 0.0324 7.6783 1.6145 2.3421 3.7765 2.2059 0.1961 0.4742 2.5407 1.3588 11.7663 14.4776 8.2230 13.3251 0.0191 10.6134 69.5577 0.2472 132.7455 1.9222 3.3860 13.3482 0.6295 7.7686 1.5869 59.3117 0.8456 24.1728 5.9574 12.1992 3.3711 0.9655 4.3950 1.5476 2.1383 0.4511 11.1307 7.0804 8.3744 16.6686 1.5811 0.4604 292.9070 9.5346 92.6736 18.0971 11.2154 16.1463 53.9998 91.2088 44.6816 8.1101 2.3116 15.4478 22.2891 22.9275 16.0488 2.2839 68.1919 41.9082 148.1684 269.5035 493.2126 49.1191 27.5660 139.9679 54.6028 42.1992 20.2877 71.6474 8.8998 24.2282 21.0643 21.2141 42.7303 51.9054 24.8360 24.4792 21.4788 5.9247 5.5038 17.8975 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 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