Gaussian 09 GINC-KIMIK2081 CBGUSER 000005453 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 177.12306099999995 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9)/CRV:10.4,11.1/rA:23S1P4NNNCCCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11149.inp" -scrdir="/scratch/" chk=000005453.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 31 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 2 3 4 5 6 7 8 9 10 11 7 12 13 14 15 9 16 17 18 19 11 20 21 22 23 1.9599 1.668 1.668 1.6682 1.4537 1.4538 1.4538 1.4538 1.4535 1.4536 1.5008 1.0812 1.0815 1.084 1.0769 1.5008 1.0809 1.0821 1.0841 1.0781 1.5008 1.081 1.0815 1.0842 1.0767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 2 2 2 3 3 7 7 12 3 3 6 6 14 4 4 9 9 16 4 4 8 8 18 5 5 11 11 20 5 5 10 10 22 2 2 2 2 2 2 3 3 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 3 4 5 4 5 5 6 7 8 9 10 11 12 13 12 13 13 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 114.9443 114.9237 114.9286 103.5073 103.5086 103.4847 116.1368 116.2911 116.1399 116.2973 116.1357 116.2909 118.5757 115.7101 118.2754 117.9697 115.5977 115.01 124.4306 117.3982 117.324 113.3223 119.3347 115.5563 118.7047 117.8401 115.0602 115.1003 122.4117 117.3576 119.4609 113.3247 118.7242 115.7078 118.1738 117.9604 115.5857 115.0146 124.4524 117.3876 117.3048 113.322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 2 2 2 2 2 2 12 12 13 13 16 16 17 17 20 20 21 21 2 2 2 2 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 8 8 8 8 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 7 7 7 7 9 9 9 9 11 11 11 11 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 15 14 15 18 19 18 19 22 23 22 23 -66.1346 4.1124 60.0022 130.2492 167.7213 -122.0316 -173.8543 -103.6032 59.9958 130.2468 -47.7413 22.5097 -66.1558 4.0996 59.9983 130.2537 167.7344 -122.0102 -0.1694 -144.0982 144.6997 -3.4527 -0.3441 -144.176 144.7902 0.1703 0.0284 -144.1069 144.7141 -3.4903 -147.8427 -7.5141 -0.586 139.7427 -146.9772 -3.4364 -0.3268 143.2139 -147.6064 -7.321 -0.5759 139.7095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 4851 NPrTT= 23270 LenC2= 4638 LenP2D= 15335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.39D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.01573 0.02454 0.02458 0.02519 0.02582 0.03247 0.03624 0.03668 0.03680 0.03704 0.03986 0.04159 0.04383 0.04472 0.05260 0.05389 0.05600 0.08496 0.09272 0.10021 0.11527 0.12187 0.12301 0.12381 0.12425 0.12431 0.12540 0.14664 0.15325 0.16028 0.16080 0.16246 0.17417 0.17431 0.18141 0.18228 0.19200 0.27910 0.28209 0.28492 0.30194 0.32236 0.33892 0.34178 0.35497 0.35506 0.35590 0.35632 0.35762 0.35810 0.35854 0.35874 0.35929 0.35998 0.36264 0.36385 0.36466 0.36496 0.37479 0.39406 0.39908 0.41206 RFO step: Lambda=-1.68146453D-06. 1 2 3 0.00246135 0.00000593 0.00000000 0.00000515 0.00000324 0.00000324 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.94447 3.38895 3.35390 3.41800 2.87494 2.87320 2.86935 2.85526 2.87288 2.86927 2.86194 2.07314 2.06661 2.06674 2.07637 2.87406 2.06997 2.06772 2.06683 2.07261 2.86144 2.07407 2.06724 2.06769 2.07674 2.06499 1.99629 2.03264 1.72977 1.74712 1.85127 2.03042 2.04792 2.10002 2.09999 2.06032 2.05824 2.05370 1.98072 2.04466 2.10302 2.02438 1.98425 2.04849 2.09896 2.03623 2.03343 2.04673 1.97968 2.05084 2.09428 2.03295 1.99121 2.07062 2.09963 2.04680 2.01090 2.06005 1.98830 2.03897 2.10578 2.01963 1.98629 2.04192 2.09627 2.04366 2.03232 -0.84593 0.33783 1.32074 2.50451 -3.07295 -1.88919 -2.68419 -1.44278 1.38463 2.62604 -0.41933 0.82208 -0.98659 0.21263 1.26172 2.46095 3.05296 -2.03100 0.01196 -2.43344 2.46869 0.00969 0.04160 -2.40810 2.40488 -0.05397 0.02153 -2.43432 2.44067 -0.01046 -2.62636 0.00220 0.00683 2.63539 -2.63276 -0.03371 0.01589 2.61494 -2.61277 0.02315 0.00295 2.63887 0.00049 -0.00018 -0.00030 -0.00019 -0.00012 0.00000 -0.00010 -0.00013 -0.00018 -0.00006 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00008 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00005 0.00010 -0.00007 -0.00002 0.00008 -0.00003 -0.00002 0.00004 -0.00002 -0.00007 -0.00006 -0.00005 0.00006 -0.00002 0.00006 -0.00006 -0.00003 0.00002 -0.00003 0.00007 -0.00008 0.00004 -0.00003 0.00004 -0.00005 0.00004 0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00005 -0.00005 0.00007 -0.00009 0.00004 -0.00004 -0.00001 0.00004 0.00007 0.00002 0.00005 -0.00005 0.00001 -0.00003 0.00003 -0.00010 -0.00004 0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00006 0.00002 -0.00002 -0.00004 -0.00006 -0.00001 -0.00003 -0.00001 -0.00008 0.00002 0.00007 -0.00005 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00005 -0.00004 0.00000 0.00129 -0.00162 -0.00069 -0.00099 -0.00182 -0.00110 -0.00092 -0.00113 -0.00122 -0.00095 0.00059 -0.00001 -0.00008 -0.00017 0.00007 0.00035 0.00003 -0.00011 -0.00008 -0.00008 0.00040 -0.00006 -0.00006 -0.00014 0.00002 -0.00034 0.00046 -0.00068 0.00037 0.00023 0.00010 0.00277 0.00139 0.00130 0.00184 0.00214 0.00131 0.00001 0.00047 -0.00076 0.00023 0.00019 0.00153 -0.00071 0.00111 -0.00149 0.00006 -0.00034 0.00088 -0.00063 0.00054 -0.00009 0.00051 -0.00013 0.00018 -0.00090 0.00036 -0.00003 0.00039 -0.00071 0.00016 0.00028 0.00115 -0.00051 0.00093 -0.00113 -0.00006 0.00012 0.00250 0.00080 0.00318 0.00105 0.00342 -0.00203 -0.00004 -0.00212 -0.00013 -0.00251 -0.00052 0.00020 0.00214 -0.00050 0.00145 0.00000 0.00195 0.00166 0.00070 -0.00352 -0.00475 0.00270 0.00212 -0.00102 -0.00221 0.00179 0.00082 -0.00274 -0.00351 0.00136 0.00070 0.00070 0.00004 0.00019 -0.00041 -0.00023 -0.00083 0.00102 0.00046 0.00052 -0.00005 0.00097 -0.00021 -0.00087 -0.00026 -0.00007 0.00032 -0.00029 -0.00022 -0.00029 0.00018 -0.00015 0.00004 0.00008 -0.00001 0.00002 0.00039 0.00003 0.00001 -0.00002 0.00005 -0.00017 0.00012 0.00004 -0.00001 0.00008 -0.00024 0.00050 -0.00034 -0.00017 0.00024 0.00002 -0.00057 -0.00004 0.00025 -0.00050 -0.00048 -0.00085 0.00096 0.00001 0.00029 -0.00052 -0.00039 -0.00054 -0.00023 0.00031 -0.00024 0.00038 -0.00003 -0.00029 -0.00020 0.00014 0.00025 -0.00004 -0.00021 0.00049 -0.00011 -0.00006 0.00039 0.00022 -0.00005 -0.00033 -0.00013 -0.00005 -0.00026 0.00020 -0.00059 0.00048 0.00246 0.00211 0.00283 0.00248 0.00286 0.00251 0.00057 0.00079 0.00071 0.00093 0.00051 0.00073 0.00171 0.00117 0.00138 0.00084 0.00127 0.00074 0.00019 -0.00040 0.00012 0.00051 -0.00034 -0.00033 -0.00117 -0.00071 -0.00067 -0.00129 -0.00001 -0.00041 0.00024 0.00128 -0.00120 -0.00015 -0.00034 0.00027 0.00014 0.00074 0.00034 0.00066 -0.00072 -0.00041 0.00226 -0.00183 -0.00156 -0.00125 -0.00188 -0.00077 -0.00120 -0.00136 -0.00151 -0.00077 0.00043 0.00003 0.00000 -0.00018 0.00010 0.00073 0.00005 -0.00010 -0.00010 -0.00003 0.00023 0.00005 -0.00003 -0.00015 0.00010 -0.00058 0.00096 -0.00102 0.00020 0.00047 0.00012 0.00220 0.00134 0.00154 0.00134 0.00166 0.00045 0.00097 0.00048 -0.00047 -0.00029 -0.00020 0.00098 -0.00095 0.00142 -0.00173 0.00044 -0.00037 0.00059 -0.00082 0.00067 0.00016 0.00047 -0.00035 0.00067 -0.00101 0.00030 0.00036 0.00061 -0.00076 -0.00017 0.00015 0.00110 -0.00078 0.00113 -0.00171 0.00042 0.00257 0.00462 0.00362 0.00566 0.00390 0.00594 -0.00146 0.00075 -0.00141 0.00080 -0.00200 0.00021 0.00190 0.00331 0.00087 0.00229 0.00127 0.00269 0.00186 0.00030 -0.00340 -0.00424 0.00236 0.00179 -0.00219 -0.00292 0.00112 -0.00047 -0.00275 -0.00392 0.00160 0.00198 -0.00050 -0.00012 -0.00014 -0.00014 -0.00009 -0.00009 0.00136 0.00111 -0.00021 -0.00046 3.94673 3.38712 3.35234 3.41675 2.87306 2.87242 2.86815 2.85391 2.87137 2.86850 2.86237 2.07317 2.06661 2.06656 2.07647 2.87479 2.07002 2.06763 2.06672 2.07258 2.86167 2.07412 2.06722 2.06755 2.07685 2.06441 1.99725 2.03162 1.72997 1.74758 1.85139 2.03262 2.04926 2.10156 2.10133 2.06198 2.05869 2.05467 1.98119 2.04420 2.10273 2.02418 1.98523 2.04754 2.10039 2.03450 2.03387 2.04636 1.98027 2.05001 2.09495 2.03311 1.99168 2.07028 2.10029 2.04579 2.01120 2.06041 1.98891 2.03821 2.10561 2.01978 1.98738 2.04115 2.09740 2.04194 2.03274 -0.84336 0.34245 1.32436 2.51017 -3.06906 -1.88325 -2.68565 -1.44203 1.38322 2.62684 -0.42133 0.82229 -0.98469 0.21594 1.26260 2.46323 3.05423 -2.02832 0.01382 -2.43314 2.46529 0.00545 0.04395 -2.40631 2.40269 -0.05689 0.02266 -2.43479 2.43793 -0.01438 -2.62476 0.00418 0.00633 2.63527 -2.63290 -0.03385 0.01580 2.61485 -2.61141 0.02425 0.00274 2.63841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000495 0.000077 0.008214 0.002462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.312418e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 2 3 4 5 6 7 8 9 10 11 7 12 13 14 15 9 16 17 18 19 11 20 21 22 23 2.0873 1.7934 1.7748 1.8087 1.5214 1.5204 1.5184 1.5109 1.5203 1.5184 1.5145 1.0971 1.0936 1.0937 1.0988 1.5209 1.0954 1.0942 1.0937 1.0968 1.5142 1.0975 1.0939 1.0942 1.099 -DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 2 2 2 3 3 7 7 12 3 3 6 6 14 4 4 9 9 16 4 4 8 8 18 5 5 11 11 20 5 5 10 10 22 2 2 2 2 2 2 3 3 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 3 4 5 4 5 5 6 7 8 9 10 11 12 13 12 13 13 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 118.3152 114.3788 116.4619 99.1085 100.1024 106.0698 116.3344 117.3371 120.3224 120.3206 118.0478 117.9287 117.6683 113.4867 117.1506 120.4941 115.9886 113.6893 117.3696 120.2616 116.6674 116.5072 117.269 113.4272 117.5042 119.9934 116.4795 114.0878 118.638 120.2997 117.2728 115.2159 118.0321 113.9213 116.8244 120.6525 115.7161 113.8058 116.9936 120.1076 117.093 116.4432 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 2 2 2 2 2 2 12 12 13 13 16 16 17 17 20 20 21 2 2 2 2 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 8 8 8 8 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 7 7 7 7 9 9 9 9 11 11 11 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 15 14 15 18 19 18 19 22 23 22 -48.4682 19.3563 75.6731 143.4976 -176.0673 -108.2428 -153.7926 -82.665 79.3333 150.4608 -24.026 47.1015 -56.5274 12.1829 72.2915 141.0018 174.9218 -116.3679 0.6855 -139.4258 141.4457 0.5552 2.3832 -137.9741 137.7894 -3.0925 1.2338 -139.4764 139.8404 -0.5995 -150.4795 0.1261 0.3911 150.9967 -150.846 -1.9314 0.9106 149.8251 -149.7006 1.3262 0.1691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 177.12306099999995 AuxInfo=1/0/N:6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9)/CRV:10.4,11.1/rA:23S1P4NNNCCCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.959900 0.000000 3.062789 1.667966 0.000000 3.062464 1.667995 2.619919 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0.00130 0.00378 0.00233 0.00672 0.00008 -0.00004 -0.00070 -0.00021 -0.00001 0.00005 -0.00023 0.00304 -0.00058 -0.00058 -0.00014 0.00120 -0.00062 0.00051 0.00110 0.00088 -0.00166 -0.00183 -0.00113 0.00304 -0.00593 -0.01096 0.00095 0.00146 -0.00944 -0.00935 -0.00831 -0.01879 0.00335 0.02746 0.02862 0.01423 0.00638 -0.00537 -0.00301 0.04696 -0.07977 0.01250 0.06174 0.04256 0.04766 -0.05120 0.07383 0.04655 0.02931 0.04080 -0.04761 -0.00305 0.01427 0.04650 0.12600 0.15135 0.00802 0.06950 -0.12611 0.09915 0.19720 0.00688 -0.29114 -0.10761 -0.37697 -0.61216 -0.15543 -0.07972 -0.19377 -0.50297 0.52709 -0.13117 1.19200 -0.34830 -0.72338 0.53904 -0.98781 0.14820 0.07115 0.92877 -0.43540 0.39697 0.84595 -0.35691 -0.54877 0.53392 0.15019 -0.89941 0.12349 -0.23229 -0.26090 0.31304 -0.51866 -0.15599 1.70952 0.78421 -0.01676 0.26870 0.26070 -0.00628 -0.12823 0.28623 0.45176 -0.38128 0.35793 0.46259 -0.36098 0.28685 0.44093 -0.10830 -0.19701 -0.10222 0.18578 0.42930 0.31050 -0.37318 -0.72921 0.75420 0.71864 -0.56654 -1.22539 -0.61279 1.03387 -0.87261 -0.88716 -0.40414 0.61926 -0.26612 1.81567 1.68471 -1.26292 0.41012 0.89738 0.06173 -0.02395 0.13060 0.03737 -0.20711 -0.08444 -0.11573 -0.03906 0.01748 -0.09467 0.07834 -0.06300 -0.01752 -0.05465 0.08597 0.01411 -0.00944 0.03048 0.02076 0.00763 -0.01636 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74106 1.22733 0.97758 1.00957 1.05638 0.93509 1.80413 1.80091 1.79194 0.21070 0.21104 0.21239 0.76242 0.72519 0.61496 0.85875 0.74362 0.50659 0.74220 1.22736 0.95329 1.02678 0.99371 0.46907 1.83207 1.83238 1.83294 0.16538 0.16488 0.16267 0.58496 0.59435 0.63471 0.37098 0.40536 0.44080 1.15954 0.83047 0.84843 0.87794 0.91042 0.96605 1.14486 0.04175 0.19202 0.37209 1.15956 0.83042 0.84853 0.89260 0.98154 0.99996 1.03648 0.20881 0.13283 0.21444 1.15955 0.83045 0.84826 0.86673 1.00673 0.98678 1.02826 0.21179 0.15390 0.26068 1.17422 0.81431 0.75327 0.57573 0.80931 0.88842 0.97942 0.10512 0.08227 0.22826 1.17420 0.81430 0.75125 0.57745 0.80883 0.88269 0.99071 0.10566 0.09387 0.26512 1.17421 0.81427 0.75362 0.57909 0.87876 0.94707 0.85408 0.10427 0.20060 0.10269 1.17421 0.81429 0.75214 0.58682 0.81855 0.96032 0.89968 0.07988 0.22482 0.13012 1.17422 0.81428 0.75296 0.56819 0.94986 0.79066 0.93597 0.19515 0.06901 0.15208 1.17421 0.81427 0.75174 0.57203 0.91374 0.81820 0.94926 0.16144 0.09897 0.19160 0.51500 0.20203 0.52054 0.22667 0.51961 0.23269 0.51048 0.18918 0.51501 0.20701 0.52035 0.23151 0.51921 0.23422 0.51560 0.20640 0.51795 0.21929 0.52034 0.22617 0.51973 0.23134 0.51039 0.19216 0.4271 0.0104 -3.1894 3.2179 -71.2933 -75.3718 -90.2745 0.4301 2.0216 -1.5514 7.6866 3.6081 -11.2946 0.4301 2.0216 -1.5514 4.6305 -30.3935 -72.1485 7.6890 -4.5600 -18.4014 5.6315 -9.2081 -27.2451 -2.6855 -1008.4371 -927.2668 -628.0588 17.6015 34.7066 -5.6395 -45.8670 11.3320 -52.8093 -311.8857 -273.2163 -254.6504 -23.7332 15.1838 8.5694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.12306099999995 AuxInfo=1/0/N:6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9)/CRV:10.4,11.1/rA:23S1P4NNNCCCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.087322 0.000000 3.335281 1.793354 0.000000 3.250405 1.774808 2.715471 0.000000 3.315581 1.808730 2.761443 2.863327 0.000000 3.724670 2.819798 1.521353 3.362384 4.199206 0.000000 3.555205 2.834103 1.520430 4.048121 3.793468 1.514473 0.000000 4.624296 2.859467 3.460705 1.518397 3.135529 4.314541 4.962012 0.000000 4.029501 2.853150 4.100737 1.510941 3.296487 4.871873 5.462726 1.520888 0.000000 3.801887 2.858079 3.395778 4.284466 1.520265 4.799612 3.909826 4.623442 4.790616 0.000000 3.506179 2.854730 4.078285 3.975881 1.518354 5.426166 4.824556 4.319915 4.053664 1.514208 0.000000 3.292858 2.896956 2.251238 3.264070 4.562444 1.097059 2.239090 4.472965 4.727985 5.268949 5.651044 0.000000 4.789471 3.689954 2.199231 3.898894 4.919366 1.093603 2.273875 4.581843 5.378079 5.560948 6.262639 1.857672 0.000000 4.563127 3.712626 2.200912 4.902130 4.316744 2.271377 1.093670 5.606897 6.288507 4.190000 5.348284 3.167922 2.620584 0.000000 2.958211 2.915250 2.248343 4.363876 3.927083 2.234863 1.098768 5.471563 5.694854 3.860807 4.656665 2.508242 3.168169 1.864419 0.000000 4.909361 2.969710 3.438193 2.242647 2.625829 4.577789 4.941181 1.095382 2.247595 4.009406 3.840074 4.944514 4.843785 5.431756 5.492394 0.000000 5.438777 3.709408 3.963747 2.196337 4.151357 4.547234 5.432619 1.094193 2.274681 5.600547 5.399257 4.703058 4.576596 6.023557 6.061581 1.861703 0.000000 4.560771 3.708311 4.911798 2.197291 4.361510 5.442296 6.214391 2.277672 1.093718 5.838080 5.029867 5.128036 5.893546 7.096760 6.415645 3.176024 2.619726 0.000000 3.973988 2.988081 4.481777 2.252629 2.955635 5.453679 5.780360 2.246049 1.096777 4.344166 3.340947 5.350721 6.075540 6.582315 5.887843 2.529539 3.170632 1.849660 0.000000 3.454176 2.954098 3.285762 4.627463 2.254808 4.487087 3.366713 5.240173 5.355972 1.097549 2.235475 4.920472 5.330361 3.635247 3.100763 4.768480 6.174966 6.346611 5.002941 0.000000 4.875678 3.727634 3.948296 4.986676 2.203768 5.399309 4.465865 5.048973 5.433920 1.093937 2.275641 6.019065 6.016738 4.507061 4.578942 4.245590 5.960968 6.516929 4.989510 1.855604 0.000000 4.478872 3.725783 4.943875 4.525736 2.200860 6.346927 5.813905 4.561913 4.273904 2.269856 1.094176 6.595561 7.113833 6.281698 5.720926 3.966052 5.632540 5.224606 3.400018 3.162494 2.620804 0.000000 2.874555 2.930441 4.372453 4.125391 2.242291 5.529079 4.945584 4.773438 4.209871 2.239711 1.098966 5.561237 6.476644 5.605417 4.555997 4.516410 5.851486 5.052230 3.483728 2.510098 3.173947 1.864373 0.000000 0.8843568 0.7995709 0.6535296 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= 146 146 146 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 23270 LenC2= 4594 LenP2D= 14907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.54D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1138.27111368756 -1138.34145280555 -0.070339117998 -1138.48121506162 -0.139762256071 -1138.47916073629 0.002054325336 -1138.48531542105 -0.006154684759 -1138.48687869789 -0.001563276844 -1138.48689736404 -0.000018666152 -1138.48689955521 -0.000002191164 -1138.48702195028 -0.000122395071 -1138.48702214148 -0.000000191205 -1138.48702219734 -0.000000055859 -1138.48702229008 -0.000000092737 -1138.48702229294 -0.000000002862 -1138.48702229311 -0.000000000173 -1138.48702229313 -0.000000000020 -1138.48702229314 -0.000000000009 -1138.48702229 16 1.136249497666e+03 -4.489418640402e+03 1.313243775362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68053211e-01 4.08031763e-03 -1.25481626e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 15 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007599995 0.022734191 0.054166923 -0.003034046 -0.001290819 0.029870705 -0.001976228 0.004950429 -0.036143032 -0.017298072 -0.025382001 0.023196870 0.024795514 -0.003600825 -0.022448236 -0.029187988 -0.015043483 -0.001785985 -0.039383837 0.012385098 -0.011273631 0.007770718 -0.022659457 -0.024567696 0.028048010 -0.027609923 0.005456804 0.006761482 0.024762590 -0.018946741 0.033529076 0.027578577 -0.006843243 -0.000091252 -0.004176854 0.009933436 -0.002171007 -0.007144852 -0.006388032 -0.001229999 0.004201903 -0.007130764 0.010712455 0.005019691 0.012756997 0.001546585 0.006992262 -0.007742042 -0.005616457 -0.007420073 -0.000877988 0.001152582 -0.005107939 0.006520493 0.003185959 0.011396633 -0.004266921 -0.008408860 0.006339561 0.003243861 -0.000335698 0.000771164 -0.009610194 0.007741061 -0.002850782 -0.001674355 -0.008910003 -0.004845091 0.014552768 0.054166923 0.016414308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1138.54127283810 -1138.54131900211 -0.000046164007 -1138.54130535267 0.000013649433 -1138.54132980963 -0.000024456959 -1138.54133050751 -0.000000697877 -1138.54133052572 -0.000000018208 -1138.54133053783 -0.000000012113 -1138.54133053802 -0.000000000192 -1138.54133053811 -0.000000000087 -1138.54133053810 0.000000000007 -1138.54133054 10 1.134549528035e+03 -4.385170383727e+03 1.262450827225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 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 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 -88.040527 -76.463869 -14.026357 -14.025234 -14.022720 -9.946336 -9.943746 -9.942337 -9.940621 -9.940164 -9.938853 -7.641023 -6.436128 -5.666941 -5.654023 -5.653666 -4.652520 -4.652023 -4.651531 -0.905912 -0.884794 -0.883408 -0.710371 -0.613071 -0.601689 -0.594212 -0.569228 -0.565657 -0.563591 -0.506096 -0.473537 -0.471488 -0.442119 -0.439836 -0.426753 -0.374473 -0.348573 -0.345045 -0.344211 -0.336218 -0.334255 -0.318358 -0.310593 -0.298960 -0.293304 -0.235017 -0.225625 -0.213839 -0.194702 -0.192769 -0.041935 -0.008580 0.002472 0.019345 0.042599 0.052165 0.056114 0.073717 0.084115 0.087971 0.097166 0.108025 0.116125 0.120556 0.122522 0.131723 0.172108 0.178965 0.181748 0.203645 0.206875 0.215616 0.218646 0.237365 0.240250 0.258299 0.262720 0.265561 0.273906 0.278440 0.285885 0.295500 0.320095 0.336961 0.340356 0.344381 0.347731 0.354214 0.377077 0.383821 0.400099 0.406855 0.424780 0.440867 0.499492 0.502996 0.525723 0.538302 0.539557 0.586420 0.592891 0.597072 0.615986 0.633662 0.662341 0.693307 0.755370 0.758851 0.816391 0.867637 0.870428 0.892424 0.909115 0.917491 0.933306 0.958297 0.995135 1.017773 1.047528 1.089548 1.100519 1.105841 1.183475 1.195182 1.205684 1.222708 1.246751 1.264461 1.303650 1.329335 1.441790 4.699013 4.740316 4.753602 5.162328 5.176354 5.229809 6.295883 7.321841 22.432442 22.443094 22.453605 22.577646 22.580841 22.586826 31.440942 31.458789 31.510193 166.671703 191.515022 121.096405 106.132440 22.047619 22.047350 22.046940 15.957792 15.957909 15.957273 15.957726 15.957340 15.957433 18.393137 15.605023 17.449393 17.469191 17.469742 14.669818 14.671586 14.672288 1.746671 1.752477 1.759877 1.914924 2.151942 1.797781 1.803760 1.396019 1.414396 1.406996 1.609088 1.170214 1.173609 1.023220 1.215790 1.273921 1.986829 1.069015 1.101009 1.074791 1.472170 1.464997 1.533965 1.616887 1.563694 1.571575 1.707721 1.750899 1.756131 1.729267 1.748724 2.862571 2.093193 2.183085 2.128684 1.468197 1.534135 1.689766 1.520819 1.263887 1.404978 1.389537 1.547188 1.245861 1.353890 1.264530 1.167972 1.442959 1.566743 1.526060 1.188347 1.132451 1.133218 1.020042 1.336746 1.523525 1.638967 1.613618 1.336515 1.333399 1.290957 1.106604 1.413597 1.821007 1.844461 1.997863 2.666867 2.364172 1.800061 2.008230 2.437705 2.235413 1.519624 2.127702 2.142166 2.573862 2.433924 2.315122 2.130275 2.272938 2.197916 2.229382 2.401830 2.285160 2.556759 2.226818 2.870364 2.526440 2.615610 2.493878 2.768679 2.710242 2.534158 2.944376 2.754233 2.666760 2.746946 2.900689 2.911386 2.744186 2.595662 2.580918 2.616504 2.558775 2.613733 2.735363 2.703674 2.850033 2.798783 3.844403 4.074123 4.169898 11.848111 11.512027 11.492355 13.839915 13.843775 13.710672 25.455433 29.539413 57.410311 57.410358 57.409652 57.379249 57.378878 57.378269 80.073653 80.073037 80.075747 431.477192 494.991759 1.134549528035D+03 PT1239.600S 2017-04-14T03:59:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S P N N N C C C C C C H H H H H H H H H H H H -0.189628 0.566117 -0.343564 -0.305170 -0.353140 -0.410327 -0.464075 -0.408659 -0.440842 -0.402384 -0.445451 0.282965 0.252793 0.247700 0.300341 0.277986 0.248142 0.246563 0.277994 0.262757 0.253494 0.248932 0.297456 0.00000 -9.94634 -9.94375 -9.94234 -9.94062 -9.94016 -9.93885 -7.64102 -6.43613 -5.66694 -5.65402 -5.65367 -4.65252 -4.65202 -4.65153 -0.90591 -0.88479 -0.88341 -0.71037 -0.61307 -0.60169 -0.59421 -0.56923 -0.56566 -0.56359 -0.50610 -0.47354 -0.47149 -0.44212 -0.43984 -0.42675 -0.37447 -0.34857 -0.34505 -0.34421 -0.33622 -0.33425 -0.31836 -0.31059 -0.29896 -0.29330 -0.23502 -0.22562 -0.21384 -0.19470 -0.19277 -0.04193 -0.00858 0.00247 0.01934 0.04260 0.05216 0.05611 0.07372 0.08412 0.08797 0.09717 0.10803 0.11613 0.12056 0.12252 0.13172 0.17211 0.17896 0.18175 0.20364 0.20688 0.21562 0.21865 0.23736 0.24025 0.25830 0.26272 0.26556 0.27391 0.27844 0.28588 0.29550 0.32010 0.33696 0.34036 0.34438 0.34773 0.35421 0.37708 0.38382 0.40010 0.40685 0.42478 0.44087 0.49949 0.50300 0.52572 0.53830 0.53956 0.58642 0.59289 0.59707 0.61599 0.63366 0.66234 0.69331 0.75537 0.75885 0.81639 0.86764 0.87043 0.89242 0.90911 0.91749 0.93331 0.95830 0.99514 1.01777 1.04753 1.08955 1.10052 1.10584 1.18347 1.19518 1.20568 1.22271 1.24675 1.26446 1.30365 1.32934 1.44179 4.69901 4.74032 4.75360 5.16233 5.17635 5.22981 6.29588 7.32184 22.43244 22.44309 22.45360 22.57765 22.58084 22.58683 31.44094 31.45879 31.51019 166.67170 191.51502 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 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 -88.04053 -76.46387 -14.02636 -14.02523 -14.02272 -9.94634 -9.94375 -9.94234 -9.94062 -9.94016 -9.93885 -7.64102 -6.43613 -5.66694 -5.65402 -5.65367 -4.65252 -4.65202 -4.65153 -0.90591 -0.88479 -0.88341 -0.71037 -0.61307 -0.60169 -0.59421 -0.56923 -0.56566 -0.56359 -0.50610 -0.47354 -0.47149 -0.44212 -0.43984 -0.42675 -0.37447 -0.34857 -0.34505 -0.34421 -0.33622 -0.33425 -0.31836 -0.31059 -0.29896 -0.29330 -0.23502 -0.22562 -0.21384 -0.19470 -0.19277 -0.04193 -0.00858 0.00247 0.01934 0.04260 0.05216 0.05611 0.07372 0.08412 0.08797 0.09717 0.10803 0.11613 0.12056 0.12252 0.13172 0.17211 0.17896 0.18175 0.20364 0.20688 0.21562 0.21865 0.23736 0.24025 0.25830 0.26272 0.26556 0.27391 0.27844 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74111 1.22726 0.97856 1.00956 1.06793 0.92767 1.80405 1.80175 1.78765 0.21141 0.21156 0.21364 0.75111 0.72512 0.54691 0.92790 0.83829 0.49675 0.74232 1.22719 0.95564 1.02562 1.00626 0.54644 1.82963 1.82908 1.82986 0.16640 0.16619 0.16399 0.54785 0.54622 0.58081 0.39186 0.38267 0.42844 1.15995 0.83019 0.87146 0.92961 0.85294 0.94957 1.06736 0.08931 0.22712 0.39501 1.15988 0.83025 0.86532 0.92213 0.97955 0.94211 0.97175 0.26055 0.21030 0.21566 1.15993 0.83024 0.86622 0.92294 0.93484 0.91806 1.02141 0.23089 0.16358 0.33642 1.17434 0.81432 0.75488 0.59643 0.78398 0.88528 0.95933 0.11457 0.08305 0.20513 1.17433 0.81432 0.75290 0.60369 0.79959 0.86807 0.96447 0.13131 0.08058 0.22736 1.17434 0.81429 0.75572 0.60204 0.83970 0.94053 0.84745 0.11618 0.20003 0.07653 1.17433 0.81434 0.75266 0.60073 0.79645 0.94116 0.89289 0.08590 0.22896 0.11200 1.17434 0.81432 0.75436 0.59422 0.91536 0.76217 0.95089 0.15996 0.07206 0.17361 1.17433 0.81430 0.75315 0.60327 0.88062 0.80224 0.94898 0.12530 0.10849 0.19629 0.50784 0.22475 0.51377 0.23550 0.51388 0.23358 0.50546 0.22642 0.50708 0.21896 0.51373 0.24083 0.51364 0.23428 0.51167 0.24214 0.51033 0.24107 0.51342 0.23603 0.51404 0.23578 0.50397 0.22021 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 S P N N N C C C C C C H H H H H H H H H H H H -0.268214 0.633534 -0.372518 -0.357497 -0.384519 -0.371307 -0.416627 -0.366809 -0.399409 -0.371297 -0.406966 0.267417 0.250730 0.252540 0.268119 0.273958 0.245443 0.252072 0.246191 0.248601 0.250549 0.250186 0.275821 0.00000 3.29073612e-01 1.25655418e-01 -1.08454879e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8364 0.3194 -2.7566 2.8984 -70.5395 -74.2255 -90.8835 -1.3850 1.7782 -2.6473 8.0100 4.3240 -12.3340 -1.3850 1.7782 -2.6473 5.2626 -20.6915 -72.0598 9.8087 -3.7733 -19.5436 7.5557 -7.4522 -28.6496 -2.2341 -1133.0377 -1028.6270 -714.5506 53.2048 43.8305 1.8019 -25.5984 15.7678 -29.6707 -357.6796 -307.4006 -275.7855 -20.1321 16.1415 10.0215 0 -1138.5413305 7.678E-9 1.547E-4 5.9552277,3.2147907,-9.1700185,-1.0297066,1.3220482,-1.9681902 C01 [X(C6H12N3P1S1)] 0.3290736 0.1256554 -1.0845488 @ -0.000068060 0.000254154 0.000426233 0.000140363 -0.000492763 -0.000659518 -0.000022264 -0.000097115 0.000250715 0.000218160 0.000244192 -0.000135484 -0.000140367 0.000207387 0.000115688 0.000304627 0.000089492 0.000075700 -0.000152059 0.000091873 -0.000210369 -0.000183581 -0.000059963 -0.000056227 -0.000076927 -0.000012763 0.000113453 -0.000052458 -0.000280423 0.000072578 0.000173921 -0.000053673 -0.000130942 -0.000085153 -0.000033981 0.000007664 -0.000037656 0.000010091 0.000013903 0.000040927 0.000014255 0.000026762 0.000052436 -0.000064896 0.000076420 0.000010252 0.000037324 0.000028604 -0.000013557 0.000015561 -0.000000804 0.000011433 0.000034529 0.000009932 -0.000023242 0.000029304 -0.000054700 0.000008101 0.000041025 0.000006544 0.000019549 0.000029032 0.000001488 -0.000011693 -0.000014853 0.000016292 -0.000112752 0.000012210 0.000006066 177.12306099999995 AuxInfo=1/0/N:6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9)/CRV:10.4,11.1/rA:23S1P4NNNCCCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000005453 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12N3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.12306099999995 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9)/CRV:10.4,11.1/rA:23S1P4NNNCCCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31063.inp" -scrdir="/scratch/" chk=000005453-Freq.chk nprocshared=8 mem=21GB #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 000005453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 31 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000717 0.000167 0.077731 0.023179 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.132817e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.6286622615 150 336 150 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 23 23 23 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 0 177.12306099999995 AuxInfo=1/0/N:6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9)/CRV:10.4,11.1/rA:23S1P4NNNCCCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.087322 0.000000 3.335281 1.793354 0.000000 3.250405 1.774808 2.715471 0.000000 3.315581 1.808731 2.761443 2.863327 0.000000 3.724670 2.819797 1.521353 3.362384 4.199206 0.000000 3.555206 2.834103 1.520431 4.048122 3.793469 1.514473 0.000000 4.624296 2.859468 3.460706 1.518398 3.135529 4.314541 4.962013 0.000000 4.029501 2.853150 4.100737 1.510941 3.296486 4.871873 5.462726 1.520888 0.000000 3.801887 2.858079 3.395778 4.284467 1.520265 4.799612 3.909827 4.623442 4.790616 0.000000 3.506179 2.854730 4.078285 3.975881 1.518354 5.426166 4.824557 4.319915 4.053664 1.514209 0.000000 3.292858 2.896956 2.251238 3.264070 4.562445 1.097059 2.239090 4.472965 4.727985 5.268949 5.651044 0.000000 4.789471 3.689954 2.199231 3.898894 4.919367 1.093603 2.273875 4.581844 5.378080 5.560948 6.262639 1.857673 0.000000 4.563127 3.712626 2.200911 4.902130 4.316744 2.271377 1.093669 5.606897 6.288506 4.190000 5.348285 3.167922 2.620584 0.000000 2.958211 2.915250 2.248343 4.363876 3.927084 2.234863 1.098768 5.471564 5.694854 3.860807 4.656665 2.508242 3.168169 1.864418 0.000000 4.909361 2.969711 3.438192 2.242648 2.625829 4.577789 4.941182 1.095382 2.247595 4.009406 3.840074 4.944514 4.843786 5.431756 5.492394 0.000000 5.438777 3.709408 3.963747 2.196336 4.151356 4.547234 5.432620 1.094193 2.274681 5.600547 5.399256 4.703058 4.576596 6.023557 6.061581 1.861703 0.000000 4.560771 3.708311 4.911797 2.197290 4.361510 5.442295 6.214391 2.277672 1.093718 5.838081 5.029866 5.128035 5.893546 7.096760 6.415645 3.176025 2.619726 0.000000 3.973988 2.988082 4.481777 2.252629 2.955634 5.453678 5.780360 2.246049 1.096777 4.344166 3.340947 5.350721 6.075541 6.582314 5.887844 2.529538 3.170632 1.849660 0.000000 3.454176 2.954098 3.285763 4.627464 2.254808 4.487087 3.366714 5.240174 5.355971 1.097549 2.235475 4.920472 5.330362 3.635247 3.100763 4.768480 6.174966 6.346611 5.002941 0.000000 4.875677 3.727634 3.948296 4.986676 2.203768 5.399308 4.465865 5.048973 5.433920 1.093937 2.275641 6.019065 6.016738 4.507061 4.578941 4.245590 5.960968 6.516929 4.989510 1.855604 0.000000 4.478872 3.725783 4.943874 4.525736 2.200859 6.346926 5.813905 4.561913 4.273903 2.269856 1.094176 6.595560 7.113833 6.281697 5.720926 3.966052 5.632540 5.224606 3.400018 3.162493 2.620804 0.000000 2.874554 2.930441 4.372453 4.125391 2.242291 5.529078 4.945584 4.773438 4.209870 2.239711 1.098965 5.561237 6.476644 5.605417 4.555998 4.516410 5.851486 5.052229 3.483728 2.510098 3.173946 1.864372 0.000000 C6H12N3PS 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 0 177.12306099999995 AuxInfo=1/0/N:6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9)/CRV:10.4,11.1/rA:23S1P4NNNCCCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8843568 0.7995708 0.6535296 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= 4851 NPrTT= 23270 LenC2= 4594 LenP2D= 14907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.54D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 146 146 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1138.32692044799 -1138.35863695886 -0.031716510867 -1138.52188599253 -0.163249033678 -1138.50616575413 0.015720238404 -1138.53609701809 -0.029931263961 -1138.54131634335 -0.005219325263 -1138.54139273390 -0.000076390550 -1138.54141471708 -0.000021983172 -1138.54141720939 -0.000002492315 -1138.54133241090 0.000084798491 -1138.54133257202 -0.000000161122 -1138.54133242180 0.000000150217 -1138.54133270363 -0.000000281821 -1138.54133271758 -0.000000013957 -1138.54133271776 -0.000000000172 -1138.54133271792 -0.000000000166 -1138.54133271793 -0.000000000013 -1138.54133271795 -0.000000000016 -1138.54133272 18 1.134549614976e+03 -4.385170635093e+03 1.262451025137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943319. IVT= 88444 IEndB= 88444 NGot= 2818572288 MDV= 2754350370 LenX= 2754350370 LenY= 2754327429 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861758. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.94D-15 1.39D-09 XBig12= 2.32D+02 5.85D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.94D-15 1.39D-09 XBig12= 4.54D+01 1.08D+00. 69 vectors produced by pass 2 Test12= 6.94D-15 1.39D-09 XBig12= 2.65D-01 6.48D-02. 69 vectors produced by pass 3 Test12= 6.94D-15 1.39D-09 XBig12= 9.08D-05 1.22D-03. 41 vectors produced by pass 4 Test12= 6.94D-15 1.39D-09 XBig12= 1.05D-08 9.61D-06. 6 vectors produced by pass 5 Test12= 6.94D-15 1.39D-09 XBig12= 7.86D-13 1.75D-07. 2 vectors produced by pass 6 Test12= 6.94D-15 1.39D-09 XBig12= 2.75D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 325 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.175 -1.420 123.628 -0.660 5.282 120.938 206.474 -7.700 210.760 -18.191 30.116 273.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645.500S 2017-04-14T04:01:28.000+02:00 -88.04051 -76.46386 -14.02635 -14.02523 -14.02273 -9.94634 -9.94375 -9.94234 -9.94062 -9.94016 -9.93886 -7.64101 -6.43612 -5.66692 -5.65401 -5.65365 -4.65252 -4.65202 -4.65153 -0.90591 -0.88479 -0.88341 -0.71037 -0.61306 -0.60169 -0.59421 -0.56923 -0.56566 -0.56359 -0.50610 -0.47354 -0.47149 -0.44212 -0.43984 -0.42675 -0.37447 -0.34857 -0.34505 -0.34421 -0.33622 -0.33425 -0.31836 -0.31059 -0.29896 -0.29330 -0.23502 -0.22562 -0.21384 -0.19469 -0.19276 -0.04194 -0.00858 0.00247 0.01934 0.04259 0.05215 0.05611 0.07371 0.08409 0.08797 0.09717 0.10802 0.11612 0.12056 0.12252 0.13172 0.17211 0.17896 0.18175 0.20364 0.20686 0.21560 0.21865 0.23735 0.24025 0.25830 0.26272 0.26557 0.27390 0.27843 0.28589 0.29545 0.32008 0.33696 0.34033 0.34438 0.34775 0.35420 0.37708 0.38381 0.40010 0.40684 0.42479 0.44088 0.49951 0.50301 0.52573 0.53832 0.53958 0.58642 0.59290 0.59708 0.61601 0.63369 0.66234 0.69331 0.75536 0.75885 0.81640 0.86764 0.87043 0.89244 0.90911 0.91748 0.93330 0.95829 0.99513 1.01778 1.04753 1.08955 1.10052 1.10584 1.18346 1.19518 1.20568 1.22270 1.24675 1.26445 1.30364 1.32934 1.44178 4.69901 4.74032 4.75361 5.16234 5.17639 5.22980 6.29589 7.32186 22.43244 22.44310 22.45360 22.57764 22.58084 22.58683 31.44094 31.45879 31.51019 166.67171 191.51504 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 S P N N N C C C C C C H H H H H H H H H H H H -0.268241 0.633623 -0.372529 -0.357511 -0.384525 -0.371278 -0.416700 -0.366846 -0.399393 -0.371393 -0.406880 0.267422 0.250716 0.252557 0.268134 0.273963 0.245457 0.252090 0.246177 0.248607 0.250581 0.250152 0.275819 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S P N N N C C C C C C -0.268241 0.633623 -0.372529 -0.357511 -0.384525 0.146859 0.103990 0.152574 0.098874 0.127794 0.119091 0.00000 3.31672903e-01 1.99567937e-01 -1.07265496e+00 1.27174980e+02 -1.41972396e+00 1.23627969e+02 -6.60046258e-01 5.28164798e+00 1.20938048e+02 -15.3962 -8.6222 0.0010 0.0017 0.0025 6.4161 30.6377 48.0297 58.2767 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 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 29.7065 47.9224 58.1298 102.9966 123.1319 143.9696 151.9902 157.3181 240.5024 297.7604 327.0493 342.9945 361.5805 382.3619 407.4957 567.5237 589.0194 625.7592 780.1347 788.7746 796.2231 801.5963 804.5166 808.5295 876.4320 887.5546 895.8427 988.5544 992.6227 999.0956 1069.8034 1072.0176 1079.2697 1107.0407 1110.3919 1115.0964 1120.2177 1121.5426 1123.8110 1148.2122 1150.9638 1154.4370 1233.3016 1236.8878 1240.1703 1444.7023 1445.5265 1447.1135 1459.0331 1461.6447 1468.9207 3058.4300 3062.7170 3075.8080 3080.9018 3081.4229 3089.3578 3176.6348 3182.8867 3187.1272 3194.1290 3200.7368 3205.5488 3.1482 3.3499 3.2529 3.7501 3.1703 3.5090 4.5978 4.4235 3.4924 3.6521 4.1693 4.7394 4.5794 4.6427 6.9498 9.6187 9.5986 12.0299 6.6866 7.9193 1.4319 1.1384 2.9557 1.1663 4.2670 4.5305 4.6105 1.0544 1.0643 1.0655 1.2648 1.2557 1.2589 1.3334 1.3031 1.3208 1.3213 1.2839 1.2714 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