Gaussian 09 GINC-KIMIK2033 CBGUSER 000234632 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.11449999999996 0 1 AuxInfo=1/0/N:9,14,11,13,10,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,14.1/rA:22O1NN2N2N2NNC3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s4;s2;s3s8;s2s3;s5s6s10;s1s7s9;s4s5;s9;s9;s11;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22658.inp" -scrdir="/scratch/" chk=000234632.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 000234632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 11 14 13 8 9 11 10 11 8 14 12 14 12 19 20 13 21 22 10 13 15 16 12 17 18 1.217 1.3972 1.462 1.4358 1.4042 1.3367 1.3757 1.3611 1.3824 1.3694 1.3671 1.0084 1.0092 1.3836 1.0142 1.01 1.4391 1.5414 1.1192 1.1181 1.4292 1.0826 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 8 12 12 12 19 13 13 21 2 2 4 2 2 2 13 13 15 3 3 8 2 2 3 5 5 6 1 1 7 4 4 5 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 11 11 11 14 14 19 20 20 21 22 22 4 10 10 13 15 16 15 16 16 8 12 12 3 17 17 6 10 10 7 9 9 5 18 18 126.2655 106.4758 127.2555 105.9494 113.3122 118.8618 120.8448 120.3482 118.8025 122.6194 119.5518 116.4054 129.9255 105.477 124.5962 111.3349 110.0636 110.1232 110.4214 108.1689 106.6003 110.2153 132.9288 116.8559 111.8706 121.5723 126.557 118.6086 118.8005 122.5909 122.1468 121.815 115.9538 127.564 116.7911 115.6448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 8 8 8 11 11 11 8 8 9 9 11 11 10 10 14 14 8 8 14 14 12 12 19 19 20 20 21 21 22 22 2 2 4 4 2 2 15 15 16 16 3 3 8 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 11 11 8 8 14 14 12 12 14 14 12 12 12 12 13 13 13 13 10 10 10 10 13 13 13 13 13 13 12 12 12 12 4 10 4 10 13 15 16 13 15 16 3 17 3 17 8 12 2 17 2 10 5 18 6 10 4 18 5 10 5 10 1 9 1 9 3 12 3 12 1 7 1 7 1 7 5 6 5 6 0.8452 -179.562 -178.5392 1.0535 -81.747 41.0352 158.277 97.5114 -139.7064 -22.4646 -1.0815 178.8108 179.542 -0.5657 0.0938 -179.9849 0.6012 -179.2845 -179.3319 1.1448 -0.5359 179.6034 -179.7548 0.2674 -0.1491 179.713 0.2968 -179.7262 179.5093 -0.5138 172.9409 -10.3435 7.0529 -176.2316 -0.7458 179.3187 178.8748 -1.0606 -107.3187 75.9539 130.1048 -46.6226 13.8068 -162.9205 -179.6333 0.3899 0.284 -179.6929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4693 LenP2D= 16403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.86D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00972 0.01339 0.01588 0.01679 0.01795 0.01877 0.01897 0.01906 0.01953 0.02102 0.02126 0.02127 0.02147 0.03202 0.04799 0.05505 0.05704 0.06572 0.10270 0.13821 0.14880 0.15966 0.15995 0.16012 0.16047 0.16442 0.22085 0.23340 0.23689 0.24496 0.24947 0.24976 0.25045 0.25140 0.27190 0.28742 0.31694 0.31896 0.33232 0.33644 0.35255 0.35723 0.37843 0.40148 0.41560 0.44345 0.44602 0.46116 0.46204 0.46580 0.46642 0.48096 0.49372 0.51152 0.51568 0.52513 0.54162 0.60291 0.87932 RFO step: Lambda=-3.85283712D-06. 1 2 3 0.00143369 0.00000253 0.00000000 0.00001562 0.00001548 0.00001548 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.39239 2.64111 2.78619 2.65942 2.65872 2.54272 2.58620 2.58743 2.60368 2.57794 2.58121 1.92401 1.92405 2.59692 1.96143 1.92822 2.68386 2.93527 2.08977 2.07909 2.69526 2.05632 2.06688 2.21122 1.85125 2.21884 1.81333 1.95349 2.07074 2.07830 2.09331 2.11157 2.11310 2.05961 2.10827 2.23895 1.84207 2.20202 2.00407 1.89234 1.89405 1.90689 1.86413 1.90022 1.93881 2.31164 2.03274 1.97929 2.12290 2.18098 2.07325 2.07469 2.13525 2.17737 2.10583 1.99928 2.23240 2.02822 2.02254 0.08219 -3.07686 -3.12160 0.00253 -1.23614 0.90164 2.96307 1.98044 -2.16497 -0.10354 0.00139 3.13786 3.08043 -0.06628 0.00627 -3.13764 -0.00467 -3.14094 -3.13670 0.02573 -0.01151 3.13861 -3.12724 0.01326 -0.00728 3.12580 0.00148 -3.13897 3.13779 -0.00267 3.10982 -0.07216 0.03893 3.14014 -0.00557 3.13793 3.11904 -0.02064 -2.12212 1.05805 2.03115 -1.07187 -0.02156 -3.12458 -3.13992 0.00054 -0.00075 3.13971 0.00055 -0.00007 0.00003 0.00012 0.00004 -0.00007 0.00035 0.00009 0.00021 0.00023 0.00003 0.00002 -0.00005 -0.00018 0.00031 0.00009 -0.00010 0.00033 0.00002 0.00002 0.00010 -0.00001 0.00003 0.00002 -0.00005 0.00004 0.00006 0.00013 0.00002 -0.00002 -0.00004 0.00006 -0.00019 0.00014 0.00004 -0.00006 0.00011 -0.00005 -0.00014 0.00020 -0.00008 -0.00017 0.00020 -0.00001 -0.00007 0.00005 0.00003 -0.00004 -0.00017 0.00021 0.00003 0.00004 -0.00007 -0.00019 0.00024 -0.00005 -0.00016 0.00014 0.00002 0.00002 0.00009 0.00011 0.00019 0.00013 -0.00003 0.00003 0.00002 -0.00015 -0.00009 -0.00030 -0.00003 -0.00021 0.00007 -0.00014 -0.00011 0.00027 -0.00001 0.00005 -0.00004 0.00005 -0.00004 0.00000 0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00009 -0.00003 0.00002 -0.00003 -0.00006 0.00004 0.00001 0.00001 -0.00003 -0.00002 -0.00006 -0.00003 -0.00007 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00021 -0.00006 0.00004 -0.00004 0.00006 0.00009 0.00009 0.00005 0.00001 0.00008 0.00009 0.00031 -0.00026 0.00016 -0.00024 0.00018 -0.00019 -0.00018 0.00000 0.00007 -0.00003 -0.00084 0.00023 0.00070 0.00039 0.00005 -0.00004 -0.00003 0.00005 -0.00002 -0.00048 0.00036 -0.00024 -0.00005 0.00003 0.00005 -0.00118 -0.00043 0.00029 0.00036 0.00081 0.00019 -0.00024 0.00027 -0.00003 -0.00045 -0.00001 0.00045 0.00000 0.00008 -0.00008 0.00011 0.00092 -0.00105 -0.00010 0.00021 -0.00011 -0.00146 0.00039 0.00204 0.00388 -0.00280 -0.00342 -0.00327 -0.00704 -0.00765 -0.00751 -0.00512 -0.00085 -0.00157 0.00270 -0.00131 -0.00146 0.00395 -0.00049 0.00166 -0.00055 0.00062 -0.00030 0.00008 -0.00005 -0.00035 0.00057 0.00007 0.00021 -0.00009 0.00005 -0.00252 -0.00204 0.00086 0.00134 -0.00169 -0.00157 0.00011 0.00023 0.00557 0.00510 0.00664 0.00617 0.00575 0.00529 0.00026 0.00013 0.00010 -0.00003 0.00063 -0.00039 0.00021 0.00057 -0.00010 -0.00022 0.00047 0.00001 0.00034 0.00048 0.00003 0.00002 -0.00012 -0.00041 0.00081 0.00013 0.00003 0.00109 0.00016 0.00020 0.00014 -0.00010 0.00006 0.00139 -0.00060 -0.00081 -0.00027 0.00047 0.00011 -0.00008 -0.00024 0.00032 -0.00032 0.00032 0.00002 -0.00018 0.00042 -0.00027 0.00087 0.00149 -0.00096 -0.00203 0.00080 -0.00023 0.00000 -0.00009 0.00008 0.00046 -0.00135 0.00089 0.00019 0.00005 -0.00023 -0.00089 0.00007 0.00082 -0.00045 0.00043 0.00002 0.00137 -0.00015 0.00104 -0.00047 0.00379 0.00288 0.00289 0.00415 0.00324 0.00326 -0.00098 0.00042 -0.00120 0.00019 -0.00225 -0.00143 0.00197 0.00053 -0.00161 0.00019 0.00042 -0.00051 0.00002 0.00040 -0.00073 0.00020 0.00000 -0.00040 0.00017 -0.00022 -0.00040 -0.00068 -0.00082 -0.00110 0.00171 0.00104 0.00024 -0.00043 -0.00616 -0.00587 -0.00716 -0.00687 -0.00626 -0.00597 -0.00074 -0.00034 0.00011 0.00051 0.00060 -0.00041 -0.00001 0.00050 -0.00006 -0.00026 0.00053 0.00009 0.00043 0.00053 0.00004 0.00010 -0.00003 -0.00011 0.00055 0.00028 -0.00020 0.00126 -0.00003 0.00001 0.00014 -0.00002 0.00002 0.00060 -0.00035 -0.00007 0.00013 0.00053 0.00007 -0.00010 -0.00019 0.00030 -0.00075 0.00073 -0.00017 -0.00022 0.00045 -0.00022 -0.00030 0.00107 -0.00068 -0.00165 0.00160 -0.00004 -0.00023 0.00018 0.00006 0.00001 -0.00135 0.00135 0.00018 0.00012 -0.00031 -0.00077 0.00100 -0.00022 -0.00055 0.00064 -0.00008 -0.00013 0.00018 0.00308 0.00340 0.00099 -0.00055 -0.00038 -0.00288 -0.00442 -0.00425 -0.00610 -0.00042 -0.00283 0.00285 -0.00355 -0.00289 0.00592 0.00001 0.00004 -0.00035 0.00103 -0.00081 0.00011 0.00035 -0.00108 0.00076 0.00007 -0.00019 0.00009 -0.00017 -0.00293 -0.00272 0.00004 0.00025 0.00002 -0.00052 0.00033 -0.00021 -0.00061 -0.00077 -0.00053 -0.00069 -0.00050 -0.00066 -0.00047 -0.00021 0.00022 0.00048 2.39299 2.64070 2.78618 2.65992 2.65866 2.54246 2.58673 2.58752 2.60410 2.57847 2.58125 1.92411 1.92401 2.59682 1.96198 1.92850 2.68366 2.93653 2.08975 2.07910 2.69540 2.05630 2.06690 2.21182 1.85091 2.21878 1.81346 1.95402 2.07081 2.07820 2.09311 2.11186 2.11235 2.06034 2.10810 2.23873 1.84252 2.20180 2.00377 1.89340 1.89337 1.90524 1.86573 1.90018 1.93858 2.31181 2.03279 1.97929 2.12156 2.18234 2.07344 2.07481 2.13494 2.17660 2.10683 1.99905 2.23185 2.02887 2.02245 0.08206 -3.07668 -3.11851 0.00593 -1.23515 0.90109 2.96269 1.97755 -2.16939 -0.10779 -0.00470 3.13745 3.07760 -0.06344 0.00272 -3.14054 0.00124 -3.14093 -3.13666 0.02539 -0.01048 3.13781 -3.12713 0.01361 -0.00836 3.12656 0.00155 -3.13916 3.13788 -0.00284 3.10689 -0.07488 0.03897 3.14039 -0.00555 3.13741 3.11937 -0.02086 -2.12272 1.05728 2.03062 -1.07256 -0.02206 -3.12524 -3.14039 0.00033 -0.00053 3.14019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000552 0.000127 0.005810 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.658872e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 11 14 13 8 9 11 10 11 8 14 12 14 12 19 20 13 21 22 10 13 15 16 12 17 18 1.266 1.3976 1.4744 1.4073 1.4069 1.3455 1.3686 1.3692 1.3778 1.3642 1.3659 1.0181 1.0182 1.3742 1.0379 1.0204 1.4202 1.5533 1.1059 1.1002 1.4263 1.0882 1.0937 -DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 9 10 8 12 12 12 19 13 13 21 2 2 4 2 2 2 13 13 15 3 3 8 2 2 3 5 5 6 1 1 7 4 4 5 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 11 11 11 14 14 19 20 20 21 22 22 4 10 10 13 15 16 15 16 16 8 12 12 3 17 17 6 10 10 7 9 9 5 18 18 126.6936 106.0689 127.1303 103.8963 111.9267 118.6448 119.0779 119.9376 120.9838 121.072 118.0069 120.795 128.2823 105.5431 126.1665 114.8246 108.423 108.5208 109.2565 106.8067 108.8745 111.0856 132.447 116.4673 113.4049 121.6334 124.961 118.7887 118.8708 122.3405 124.7539 120.6554 114.5501 127.907 116.2085 115.8828 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 9 9 11 11 8 8 8 11 11 11 8 8 9 9 11 11 10 10 14 14 8 8 14 14 12 12 19 19 20 20 21 21 22 22 2 2 4 4 2 2 15 15 16 16 3 3 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 11 11 8 8 14 14 12 12 14 14 12 12 12 12 13 13 13 13 10 10 10 10 13 13 13 13 13 13 12 12 12 4 10 4 10 13 15 16 13 15 16 3 17 3 17 8 12 2 17 2 10 5 18 6 10 4 18 5 10 5 10 1 9 1 9 3 12 3 12 1 7 1 7 1 7 5 6 5 4.7093 -176.2912 -178.8543 0.1452 -70.8258 51.6601 169.7712 113.4706 -124.0435 -5.9324 0.0799 179.7864 176.4959 -3.7977 0.3593 -179.7736 -0.2676 -179.9627 -179.7196 1.4744 -0.6595 179.8294 -179.1776 0.7596 -0.4173 179.0952 0.0851 -179.8499 179.782 -0.1529 178.1793 -4.1346 2.2306 179.9166 -0.3194 179.7902 178.7078 -1.1826 -121.5884 60.6216 116.3763 -61.4137 -1.2353 -179.0253 -179.9042 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0.78158 0.47600 0.82815 0.96007 0.76264 0.20588 0.14578 0.20988 0.50058 0.23904 0.50137 0.25448 0.51166 0.21094 0.51079 0.24813 0.49094 0.17429 0.49129 0.16459 0.48466 0.15747 0.49431 0.17461 1.9162 -0.4735 0.4710 2.0292 -83.1906 -80.6027 -77.9367 10.6882 -6.7968 4.3226 -2.6139 -0.0261 2.6400 10.6882 -6.7968 4.3226 183.3505 -24.8665 -21.9476 2.4645 -20.6803 -22.6173 4.7942 -4.6022 -6.5532 -22.3122 -2659.7582 -809.9261 -238.7893 345.8252 -7.0642 66.4618 -12.0985 109.1713 -24.8369 -593.1032 -415.5365 -185.7733 18.5226 39.8169 37.5607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.11449999999996 AuxInfo=1/0/N:9,14,11,13,10,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,14.1/rA:22O1NN2N2N2NNC3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s4;s2;s3s8;s2s3;s5s6s10;s1s7s9;s4s5;s9;s9;s11;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.527521 0.000000 5.509767 2.301167 0.000000 4.751070 2.489233 3.649500 0.000000 6.931453 4.101671 3.779814 2.455786 0.000000 7.893140 4.689592 3.108682 4.233844 2.361510 0.000000 2.339827 3.039326 5.057232 2.890935 5.149287 6.635075 0.000000 4.465110 1.397617 2.331153 1.368557 2.725277 3.696824 3.209164 0.000000 2.453711 1.474389 3.717949 3.129722 5.245856 6.124685 2.464745 2.567052 0.000000 5.547006 2.243700 1.406934 2.486780 2.414594 2.446291 4.500171 1.420237 3.683705 0.000000 4.363125 1.407304 1.345548 3.582053 4.516527 4.355077 4.299748 2.241132 2.580559 2.167781 0.000000 6.732412 3.576107 2.592749 2.868800 1.377806 1.365920 5.341526 2.420109 4.942531 1.426272 3.579612 0.000000 1.265997 2.551369 4.697593 3.502350 5.749294 6.865559 1.374232 3.313134 1.553279 4.515532 3.655522 5.638293 0.000000 6.044231 3.625302 4.105890 1.369208 1.364185 3.600865 4.063165 2.268731 4.468102 2.720963 4.445101 2.358265 4.816435 0.000000 3.139699 2.104116 4.289072 3.058619 5.284535 6.405805 2.756548 2.822804 1.105861 4.048643 3.290069 5.166990 2.183713 4.376375 0.000000 2.517255 2.101146 3.985620 4.173393 6.143145 6.733268 3.357021 3.422795 1.100206 4.305598 2.676862 5.665677 2.147412 5.479777 1.794592 0.000000 4.357589 2.184250 2.161616 4.577802 5.600321 5.269477 4.842791 3.277685 2.879628 3.227799 1.088159 4.616406 3.932270 5.514845 3.671497 2.536750 0.000000 6.582080 4.551388 5.198719 2.096132 2.088049 4.448130 4.403160 3.263666 5.190458 3.814349 5.485082 3.327235 5.361955 1.093743 4.969407 6.252233 6.539266 0.000000 8.727738 5.589298 4.123418 4.788885 2.544174 1.018142 7.303262 4.482627 6.989834 3.357423 5.351045 2.062549 7.665645 3.901050 7.205092 7.659748 6.282563 4.556699 0.000000 8.023206 4.793837 2.822543 4.845359 3.287336 1.018163 7.037875 4.053689 6.265571 2.656702 4.160433 2.071352 7.088441 4.424505 6.645867 6.724918 4.930768 5.349539 1.772168 0.000000 3.262847 2.824383 4.706551 1.943328 4.242180 5.920661 1.037943 2.576636 2.609695 3.909396 4.153595 4.585327 2.106700 3.078086 2.677830 3.665797 4.886856 3.388243 6.524501 6.424953 0.000000 2.579099 3.992849 5.900556 3.680536 5.790739 7.336364 1.020369 4.107305 3.405451 5.329531 5.179155 6.072660 2.060722 4.695657 3.714800 4.191570 5.676905 4.887387 7.949924 7.766537 1.789669 0.000000 1.4695875 0.4683437 0.3757311 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4694 LenP2D= 16447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.85D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -674.245393510239 -674.119817975715 0.125575534525 -674.393019607173 -0.273201631458 -674.402731955891 -0.009712348718 -674.448800707105 -0.046068751214 -674.462096323181 -0.013295616076 -674.463376152361 -0.001279829180 -674.463403814804 -0.000027662443 -674.463427053689 -0.000023238885 -674.463502787610 -0.000075733921 -674.463502585389 0.000000202221 -674.463503025384 -0.000000439995 -674.463503077637 -0.000000052252 -674.463503113676 -0.000000036040 -674.463503115102 -0.000000001425 -674.463503115258 -0.000000000156 -674.463503115252 0.000000000006 -674.463503115255 -0.000000000003 -674.463503115 18 6.715979061644e+02 -3.294157883968e+03 1.088030464486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.53875949e-01 -1.86293932e-01 1.85323823e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.047982908 0.047844536 -0.021137543 0.008073449 0.009974414 0.000114353 0.007752872 0.006154753 -0.003685193 -0.013913980 0.006730768 0.003504790 0.000415723 0.001832317 0.000118431 -0.004610533 0.001055979 0.001326029 0.009563051 -0.000253260 0.003605246 0.016142517 -0.001470127 -0.005594922 -0.003602430 -0.001907907 0.014034000 -0.012424796 -0.003666351 0.004704154 -0.002338309 -0.023988715 0.003320681 -0.001996245 -0.004885993 0.000853451 0.030069024 -0.043630135 0.016414031 0.005858261 -0.000281474 -0.002123134 0.003004308 0.004503525 -0.007714320 0.004491114 -0.006387196 -0.008085747 -0.001731014 0.003045348 0.000671394 -0.000779403 0.006817067 -0.000231467 0.004649750 -0.008288383 -0.001181877 -0.002057301 0.008539366 0.000335127 0.009830010 -0.003359917 0.007119467 -0.008413158 0.001621385 -0.006366951 0.047982908 0.012820790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -674.471945361162 -674.472012104698 -0.000066743535 -674.472007227910 0.000004876788 -674.472013234386 -0.000006006477 -674.472013291440 -0.000000057053 -674.472013351661 -0.000000060222 -674.472013354037 -0.000000002376 -674.472013354284 -0.000000000246 -674.472013354313 -0.000000000029 -674.472013354320 -0.000000000008 -674.472013354 10 6.715386450265e+02 -3.298228227325e+03 1.090034815126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 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 -18.738642 -14.086791 -14.038714 -14.023815 -14.018856 -14.015127 -14.011225 -10.011684 -10.010404 -9.991204 -9.984754 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0.821895 0.826654 0.851678 0.881398 0.884193 0.907108 0.937003 0.965800 0.981386 1.019903 1.053480 1.065209 1.098568 1.127838 1.145329 1.164546 1.193957 1.250613 1.298493 1.309376 1.408818 1.441988 1.461129 1.529683 1.654560 22.323414 22.401909 22.440746 22.485070 22.545015 22.574470 22.693130 31.433881 31.438657 31.475330 31.505744 31.530262 31.547725 41.541224 29.117886 22.044909 22.045774 22.046217 22.047243 22.045430 22.046277 15.959071 15.956613 15.952893 15.955451 15.956602 15.956687 15.951187 1.795819 2.485112 1.855327 1.953357 2.032079 2.138948 2.127530 1.847971 1.705189 1.739940 1.710896 1.708556 1.662510 1.428012 1.608128 1.413517 1.503797 1.662714 1.287070 1.668899 1.222122 1.590013 1.440170 1.384570 1.572943 2.030135 1.624540 1.394896 1.970331 1.699203 1.574501 1.913132 1.993060 1.937349 1.689116 2.315634 1.775244 1.886428 2.174321 1.983742 1.441065 1.414497 1.942930 1.791714 1.619080 1.476025 1.520572 1.668466 1.341237 1.569917 1.738123 1.524041 1.532504 1.959104 1.626541 2.289284 1.431057 1.201458 1.484264 1.704738 1.447522 1.515576 1.731194 1.235565 1.468945 1.744270 1.684266 2.297715 2.243721 1.596608 1.743143 2.066618 1.765596 2.083865 1.747607 2.464577 1.894401 2.063749 2.402228 2.418109 2.177919 2.347122 2.576446 2.939337 3.054241 2.146820 2.346001 3.320180 2.881641 2.448455 2.204646 2.266525 2.159605 2.353038 2.101419 2.079942 2.442280 2.406694 2.380003 2.655574 2.698417 2.703329 2.579325 2.541645 2.839587 2.710557 2.743251 2.528925 2.963196 2.868528 2.748552 2.847963 2.696830 2.746729 2.904927 2.722124 2.682875 2.839795 2.767164 2.722195 3.109856 3.412957 3.480068 3.971768 3.854661 4.048662 4.184144 5.112708 57.408434 57.408440 57.400407 57.397763 57.393360 57.395480 57.394722 80.072504 80.072287 80.073042 80.071111 80.070317 80.069195 105.846113 6.715386450265D+02 PT1452.500S 2017-12-18T11:28:19.000+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 O N N N N N N C C C C C C C H H H H H H H H -0.213268 -0.164211 -0.075369 -0.076983 -0.064296 -0.603122 -0.606006 0.163820 -0.491326 -0.083141 -0.204459 0.170477 0.215754 -0.358711 0.260375 0.244149 0.277393 0.241078 0.334774 0.344115 0.357871 0.331083 0.00000 -14.01513 -14.01123 -10.01168 -10.01040 -9.99120 -9.98475 -9.97870 -9.96813 -9.95191 -0.97387 -0.94886 -0.91891 -0.87797 -0.84481 -0.82386 -0.80856 -0.71974 -0.69469 -0.62516 -0.60972 -0.56822 -0.54982 -0.53007 -0.50793 -0.49108 -0.47955 -0.47409 -0.45265 -0.42683 -0.41715 -0.41611 -0.40148 -0.37809 -0.37023 -0.34970 -0.34462 -0.33598 -0.28346 -0.27039 -0.25719 -0.24627 -0.23028 -0.22233 -0.21397 -0.20504 -0.07776 -0.05345 -0.03391 -0.02357 0.05097 0.06817 0.08049 0.08609 0.09312 0.09812 0.10066 0.10703 0.12752 0.13571 0.14450 0.15898 0.16960 0.17964 0.20572 0.21070 0.21629 0.22881 0.24833 0.24968 0.25258 0.26280 0.26859 0.27306 0.28509 0.29902 0.30747 0.31782 0.32424 0.32703 0.34016 0.34925 0.37332 0.37699 0.38235 0.39109 0.39817 0.40389 0.43602 0.44049 0.45677 0.48355 0.48992 0.49209 0.50032 0.50824 0.52729 0.55297 0.57607 0.58005 0.59705 0.61187 0.63091 0.63494 0.65295 0.68428 0.70772 0.71894 0.74538 0.78389 0.78914 0.80617 0.81875 0.82189 0.82665 0.85168 0.88140 0.88419 0.90711 0.93700 0.96580 0.98139 1.01990 1.05348 1.06521 1.09857 1.12784 1.14533 1.16455 1.19396 1.25061 1.29849 1.30938 1.40882 1.44199 1.46113 1.52968 1.65456 22.32341 22.40191 22.44075 22.48507 22.54502 22.57447 22.69313 31.43388 31.43866 31.47533 31.50574 31.53026 31.54772 41.54122 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 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 -18.73864 -14.08679 -14.03871 -14.02382 -14.01886 -14.01513 -14.01123 -10.01168 -10.01040 -9.99120 -9.98475 -9.97870 -9.96813 -9.95191 -0.97387 -0.94886 -0.91891 -0.87797 -0.84481 -0.82386 -0.80856 -0.71974 -0.69469 -0.62516 -0.60972 -0.56822 -0.54982 -0.53007 -0.50793 -0.49108 -0.47955 -0.47409 -0.45265 -0.42683 -0.41715 -0.41611 -0.40148 -0.37809 -0.37023 -0.34970 -0.34462 -0.33598 -0.28346 -0.27039 -0.25719 -0.24627 -0.23028 -0.22233 -0.21397 -0.20504 -0.07776 -0.05345 -0.03391 -0.02357 0.05097 0.06817 0.08049 0.08609 0.09312 0.09812 0.10066 0.10703 0.12752 0.13571 0.14450 0.15898 0.16960 0.17964 0.20572 0.21070 0.21629 0.22881 0.24833 0.24968 0.25258 0.26280 0.26859 0.27306 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0.48930 0.18042 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 O N N N N N N C C C C C C C H H H H H H H H -0.258711 -0.161893 -0.081909 -0.129383 -0.060277 -0.605570 -0.613231 0.204378 -0.467276 -0.082509 -0.216297 0.173875 0.215167 -0.351309 0.264064 0.244925 0.274479 0.247549 0.337202 0.348312 0.388129 0.330284 0.00000 1.25915572e+00 -1.31796421e-01 2.54212439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2005 -0.3350 0.6461 3.2822 -89.0817 -78.9006 -78.5674 8.7172 -6.2755 3.8744 -6.8985 3.2826 3.6159 8.7172 -6.2755 3.8744 231.4247 -21.4388 -18.7277 -2.1640 -17.8066 -20.6931 7.9149 -3.8600 -6.7411 -19.2753 -2868.5759 -802.1746 -219.0663 298.7045 16.8597 36.0698 -31.0712 120.6997 -52.5500 -575.6962 -431.7658 -181.4344 4.6784 45.6750 24.5845 0 -674.4720134 6.91E-9 2.454E-4 -5.1288529,2.4405498,2.6883031,6.480989,-4.6656797,2.880513 C01 [X(C7H8N6O1)] 1.2591557 -0.1317964 0.2542124 @ -0.000480299 0.000161831 -0.000291935 0.000057520 -0.000182674 0.000551886 0.000012254 -0.000099868 0.000557954 0.000015837 -0.000161638 0.000018916 0.000171555 -0.000046297 0.000013401 0.000079101 0.000132354 -0.000026418 -0.000512916 0.000223130 -0.000050968 -0.000060434 0.000605019 -0.000281300 0.000248523 0.000217517 0.000323301 -0.000035386 -0.000068508 -0.000044131 0.000086516 0.000311600 -0.000908199 0.000053458 0.000074037 -0.000037610 0.000475860 -0.000520789 0.000148851 -0.000261907 -0.000322882 -0.000080457 -0.000185771 -0.000108784 -0.000041562 0.000136150 0.000065819 0.000044373 -0.000135887 -0.000105019 0.000069206 0.000067986 -0.000030629 0.000033532 -0.000013754 -0.000048052 0.000001039 -0.000054665 -0.000045236 0.000018271 0.000357463 0.000028920 0.000039330 -0.000021204 -0.000079850 -0.000057476 184.11449999999996 AuxInfo=1/0/N:9,14,11,13,10,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,14.1/rA:22O1NN2N2N2NNC3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s4;s2;s3s8;s2s3;s5s6s10;s1s7s9;s4s5;s9;s9;s11;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000234632 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H8N6O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.11449999999996 0 1 AuxInfo=1/0/N:9,14,11,13,10,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,14.1/rA:22O1NN2N2N2NNC3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s4;s2;s3s8;s2s3;s5s6s10;s1s7s9;s4s5;s9;s9;s11;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23290.inp" -scrdir="/scratch/" chk=000234632-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 000234632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000908 0.000244 0.013016 0.003577 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.630900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.1827081168 156 368 156 50 50 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 22 22 22 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 0 184.11449999999996 AuxInfo=1/0/N:9,14,11,13,10,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,14.1/rA:22O1NN2N2N2NNC3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s4;s2;s3s8;s2s3;s5s6s10;s1s7s9;s4s5;s9;s9;s11;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.527521 0.000000 5.509767 2.301167 0.000000 4.751070 2.489233 3.649500 0.000000 6.931454 4.101672 3.779815 2.455787 0.000000 7.893141 4.689592 3.108682 4.233845 2.361510 0.000000 2.339827 3.039326 5.057232 2.890935 5.149287 6.635075 0.000000 4.465111 1.397617 2.331153 1.368557 2.725278 3.696824 3.209164 0.000000 2.453711 1.474389 3.717949 3.129722 5.245857 6.124686 2.464745 2.567053 0.000000 5.547006 2.243700 1.406934 2.486780 2.414595 2.446291 4.500171 1.420237 3.683705 0.000000 4.363126 1.407304 1.345547 3.582053 4.516527 4.355077 4.299748 2.241131 2.580559 2.167781 0.000000 6.732413 3.576107 2.592750 2.868801 1.377807 1.365920 5.341526 2.420110 4.942532 1.426272 3.579612 0.000000 1.265998 2.551369 4.697592 3.502349 5.749294 6.865559 1.374233 3.313134 1.553278 4.515532 3.655522 5.638293 0.000000 6.044232 3.625303 4.105890 1.369209 1.364186 3.600865 4.063165 2.268732 4.468103 2.720963 4.445101 2.358266 4.816435 0.000000 3.139699 2.104116 4.289072 3.058620 5.284536 6.405806 2.756548 2.822804 1.105862 4.048644 3.290070 5.166991 2.183712 4.376376 0.000000 2.517256 2.101146 3.985620 4.173392 6.143146 6.733268 3.357022 3.422794 1.100205 4.305598 2.676862 5.665677 2.147411 5.479778 1.794591 0.000000 4.357589 2.184249 2.161616 4.577801 5.600321 5.269477 4.842791 3.277685 2.879627 3.227799 1.088160 4.616407 3.932269 5.514845 3.671497 2.536750 0.000000 6.582081 4.551388 5.198719 2.096133 2.088049 4.448130 4.403159 3.263666 5.190458 3.814349 5.485081 3.327236 5.361954 1.093743 4.969407 6.252233 6.539265 0.000000 8.727738 5.589298 4.123419 4.788885 2.544174 1.018142 7.303262 4.482627 6.989835 3.357423 5.351045 2.062549 7.665645 3.901050 7.205093 7.659748 6.282563 4.556699 0.000000 8.023206 4.793837 2.822544 4.845359 3.287335 1.018163 7.037875 4.053689 6.265572 2.656702 4.160433 2.071351 7.088440 4.424505 6.645868 6.724918 4.930769 5.349539 1.772167 0.000000 3.262847 2.824383 4.706551 1.943328 4.242181 5.920662 1.037942 2.576637 2.609695 3.909397 4.153595 4.585328 2.106700 3.078087 2.677831 3.665797 4.886856 3.388243 6.524502 6.424954 0.000000 2.579099 3.992850 5.900556 3.680536 5.790739 7.336365 1.020370 4.107306 3.405451 5.329532 5.179155 6.072661 2.060723 4.695658 3.714800 4.191571 5.676905 4.887387 7.949925 7.766537 1.789669 0.000000 C7H8N6O 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 0 184.11449999999996 AuxInfo=1/0/N:9,14,11,13,10,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,14.1/rA:22O1NN2N2N2NNC3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s4;s2;s3s8;s2s3;s5s6s10;s1s7s9;s4s5;s9;s9;s11;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4695874 0.4683437 0.3757310 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= 5050 NPrTT= 26424 LenC2= 4694 LenP2D= 16447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.85D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -674.257111785713 -673.954659635581 0.302452150132 -674.265263301542 -0.310603665961 -674.443523252858 -0.178259951316 -674.447642476053 -0.004119223195 -674.470685778217 -0.023043302163 -674.471785915378 -0.001100137161 -674.471949460827 -0.000163545450 -674.471964866649 -0.000015405821 -674.471969036141 -0.000004169493 -674.471985435555 -0.000016399414 -674.471984590493 0.000000845063 -674.471985733390 -0.000001142897 -674.471985703332 0.000000030058 -674.471985746459 -0.000000043128 -674.471985748601 -0.000000002141 -674.471985748680 -0.000000000079 -674.471985748685 -0.000000000005 -674.471985748681 0.000000000004 -674.471985749 19 6.715387725381e+02 -3.298228459569e+03 1.090034993165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929937. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.68D-15 1.45D-09 XBig12= 3.93D+02 1.36D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.68D-15 1.45D-09 XBig12= 1.68D+02 1.99D+00. 66 vectors produced by pass 2 Test12= 7.68D-15 1.45D-09 XBig12= 6.52D-01 8.01D-02. 66 vectors produced by pass 3 Test12= 7.68D-15 1.45D-09 XBig12= 5.62D-04 2.51D-03. 58 vectors produced by pass 4 Test12= 7.68D-15 1.45D-09 XBig12= 1.22D-07 3.12D-05. 11 vectors produced by pass 5 Test12= 7.68D-15 1.45D-09 XBig12= 1.22D-11 2.68D-07. 2 vectors produced by pass 6 Test12= 7.68D-15 1.45D-09 XBig12= 1.51D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.498 -8.758 128.040 8.198 3.046 62.018 334.322 -24.705 273.054 28.151 18.174 101.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT930.200S 2017-12-18T11:32:23.000+01:00 -18.73864 -14.08678 -14.03871 -14.02381 -14.01886 -14.01513 -14.01123 -10.01168 -10.01040 -9.99120 -9.98475 -9.97869 -9.96812 -9.95190 -0.97386 -0.94886 -0.91891 -0.87797 -0.84481 -0.82386 -0.80856 -0.71974 -0.69469 -0.62516 -0.60972 -0.56822 -0.54982 -0.53007 -0.50793 -0.49108 -0.47954 -0.47409 -0.45265 -0.42683 -0.41714 -0.41611 -0.40148 -0.37809 -0.37023 -0.34970 -0.34462 -0.33597 -0.28345 -0.27039 -0.25719 -0.24627 -0.23028 -0.22232 -0.21396 -0.20503 -0.07776 -0.05344 -0.03391 -0.02356 0.05097 0.06817 0.08049 0.08611 0.09312 0.09812 0.10067 0.10705 0.12750 0.13572 0.14451 0.15900 0.16963 0.17965 0.20576 0.21071 0.21632 0.22885 0.24835 0.24967 0.25261 0.26283 0.26861 0.27304 0.28510 0.29905 0.30748 0.31784 0.32426 0.32706 0.34022 0.34925 0.37329 0.37701 0.38238 0.39109 0.39819 0.40391 0.43601 0.44050 0.45673 0.48355 0.48991 0.49209 0.50033 0.50825 0.52732 0.55298 0.57607 0.58008 0.59706 0.61185 0.63094 0.63496 0.65291 0.68433 0.70773 0.71895 0.74536 0.78391 0.78918 0.80619 0.81879 0.82191 0.82668 0.85168 0.88139 0.88419 0.90710 0.93701 0.96581 0.98142 1.01993 1.05347 1.06522 1.09858 1.12787 1.14535 1.16459 1.19400 1.25064 1.29853 1.30938 1.40885 1.44201 1.46118 1.52974 1.65456 22.32342 22.40191 22.44075 22.48507 22.54502 22.57448 22.69314 31.43389 31.43866 31.47533 31.50575 31.53026 31.54773 41.54123 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 O N N N N N N C C C C C C C H H H H H H H H -0.258752 -0.161918 -0.081872 -0.129405 -0.060267 -0.605605 -0.613264 0.204319 -0.467207 -0.082542 -0.216287 0.173854 0.215212 -0.351168 0.264044 0.244920 0.274456 0.247537 0.337204 0.348310 0.388143 0.330289 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 N N N N C C C C C C C -0.258752 -0.161918 -0.081872 -0.129405 -0.060267 0.079909 0.105168 0.204319 0.041756 -0.082542 0.058169 0.173854 0.215212 -0.103631 0.00000 -1.23327299e+00 8.68437207e-03 3.82281578e-01 1.66497711e+02 -8.75839999e+00 1.28039916e+02 8.19778314e+00 3.04613512e+00 6.20180258e+01 -9.6632 -6.9210 -4.2668 -0.0001 0.0006 0.0009 48.6552 74.9427 97.1418 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 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