Gaussian 09 GINC-KIMIK2033 CBGUSER 000192695 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 144.08709999999996 0 1 AuxInfo=1/0/N:6,7,10,11,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:5.3,6.3,10.1,11.1/rA:25O1O1NNCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s3;s4;s6;s6;s6;s7;s7;s7;s3;s4;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30496.inp" -scrdir="/scratch/" chk=000192695.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 000192695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 8 9 8 10 18 9 11 19 6 7 8 9 12 13 14 15 16 17 20 21 22 23 24 25 1.2248 1.2289 1.3803 1.4773 1.0301 1.3852 1.4772 1.0124 1.5336 1.5317 1.5594 1.5441 1.0952 1.0985 1.1002 1.1073 1.0927 1.0966 1.1024 1.1023 1.1088 1.1024 1.1023 1.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 9 11 6 6 6 7 7 8 5 5 5 12 12 13 5 5 5 15 15 16 1 1 3 2 2 4 3 3 3 20 20 21 4 4 4 23 23 24 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 18 18 11 19 19 7 8 9 8 9 9 12 13 14 13 14 14 15 16 17 16 17 17 3 5 5 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 120.1749 121.9007 116.6319 120.7927 122.5358 116.6399 111.5255 106.7562 107.2494 106.7054 111.2548 113.3214 112.0798 111.722 110.7066 107.7295 107.2124 107.1437 109.9819 112.9359 111.9332 106.7809 105.6951 109.1371 121.742 120.1486 117.9346 119.9473 123.1267 116.8673 111.192 109.8374 110.7809 109.0307 107.8422 108.0726 110.8377 110.6231 110.5014 109.2269 107.7443 107.8097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 10 10 18 18 8 8 8 18 18 18 11 11 19 19 9 9 9 19 19 19 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 7 7 8 8 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 1 5 1 5 20 21 22 20 21 22 2 5 2 5 23 24 25 23 24 25 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 3 1 3 1 3 2 4 2 4 2 4 -4.9691 179.8312 -171.5458 13.2545 -109.8435 129.382 10.065 57.4197 -63.3547 177.3282 -1.5497 -178.8496 -179.4376 3.2626 -117.5909 121.0955 1.7804 60.417 -60.8966 179.7883 59.6246 -179.3544 -60.0267 175.8217 -63.1574 56.1703 -62.4157 58.6052 177.9329 72.8931 -46.2795 -169.931 -43.3349 -162.5076 73.8409 -167.4074 73.42 -50.2315 -91.8491 83.4301 27.5198 -157.201 150.309 -34.4118 -92.4062 84.8001 145.3847 -37.4091 25.1485 -157.6453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4284 LenP2D= 14885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.60D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00249 0.00327 0.00369 0.00650 0.00671 0.01153 0.01231 0.01862 0.03260 0.03343 0.04144 0.05137 0.05285 0.05545 0.05675 0.05731 0.06109 0.07188 0.07204 0.07556 0.07613 0.08153 0.14158 0.15503 0.15837 0.15949 0.15996 0.15998 0.16000 0.16000 0.16014 0.16016 0.16030 0.16053 0.16137 0.16351 0.17090 0.17234 0.21967 0.22247 0.24277 0.25312 0.26003 0.26830 0.28857 0.29773 0.32610 0.32816 0.32883 0.33421 0.33428 0.33431 0.33474 0.33707 0.33858 0.34080 0.34293 0.34495 0.34783 0.34970 0.37492 0.41792 0.45650 0.47434 0.49488 0.57627 0.72278 0.91982 RFO step: Lambda=-8.67920258D-07. 1 2 3 0.00261420 0.00000575 0.00000000 0.00000487 0.00000314 0.00000314 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D43 D44 D45 D46 D47 D48 D49 D50 2.40304 2.42229 2.59520 2.76970 1.95219 2.59985 2.77564 1.92766 2.95741 2.91975 2.98279 2.92936 2.08940 2.08306 2.08657 2.08084 2.09166 2.09006 2.09073 2.08954 2.08220 2.08904 2.08889 2.08076 2.13501 2.03453 2.11138 2.13800 2.07068 2.07448 1.91179 1.86291 1.86857 1.88701 1.99296 1.93632 1.92634 1.93552 1.91301 1.89268 1.89310 1.90246 1.89801 1.94130 1.95929 1.89153 1.84834 1.92171 2.15994 2.10553 2.01565 2.11667 2.11645 2.04994 1.94133 1.93587 1.88724 1.89525 1.89926 1.90431 1.93815 1.93794 1.87815 1.90192 1.90344 1.90362 -0.01688 -3.08975 -3.08679 0.12352 -2.01837 2.15347 0.06607 1.04844 -1.06290 3.13289 -0.00312 -3.12770 -3.13676 0.02185 -2.07130 2.09282 0.01072 1.06232 -1.05675 -3.13885 0.99211 3.08996 -1.09187 3.03110 -1.15423 0.94711 -1.17753 0.92032 3.02167 1.09987 -0.98188 3.13919 -0.92387 -3.00561 1.11545 -3.08815 1.11329 -1.04883 -1.72458 1.35061 0.33078 -2.87722 2.52872 -0.67928 -1.03135 2.09323 3.13263 -0.02598 0.99505 -2.16356 0.00000 -0.00010 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00019 -0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00004 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00011 -0.00010 0.00000 -0.00004 -0.00009 0.00013 -0.00003 0.00002 -0.00002 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00012 0.00007 -0.00013 -0.00004 -0.00004 -0.00001 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00012 0.00008 -0.00012 0.00008 -0.00008 0.00012 -0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00009 0.00001 0.00024 0.00005 -0.00010 0.00008 0.00006 -0.00001 -0.00006 0.00011 0.00023 0.00020 0.00007 0.00004 0.00001 -0.00005 0.00004 0.00007 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00032 -0.00021 -0.00001 0.00008 -0.00007 -0.00004 -0.00026 0.00043 -0.00023 0.00018 -0.00010 -0.00011 0.00001 -0.00009 -0.00002 -0.00001 0.00022 0.00026 0.00021 -0.00002 -0.00014 -0.00017 -0.00016 0.00013 0.00000 0.00006 -0.00003 0.00000 0.00004 0.00009 -0.00008 0.00011 -0.00002 -0.00011 0.00001 0.00001 -0.00007 0.00005 0.00000 0.00001 -0.00001 0.00262 -0.00076 0.00173 -0.00165 0.00108 0.00109 0.00106 0.00202 0.00204 0.00201 0.00056 -0.00044 0.00024 -0.00076 0.00007 0.00010 0.00012 0.00039 0.00042 0.00044 -0.00115 -0.00124 -0.00102 -0.00159 -0.00168 -0.00146 -0.00162 -0.00171 -0.00149 -0.00001 -0.00013 -0.00006 0.00045 0.00033 0.00039 0.00064 0.00052 0.00058 -0.00206 0.00121 -0.00236 0.00091 -0.00237 0.00089 0.00160 0.00260 0.00123 0.00223 0.00149 0.00249 0.00023 -0.00012 -0.00035 -0.00004 0.00026 -0.00012 -0.00013 0.00000 -0.00005 -0.00018 -0.00067 0.00005 -0.00017 -0.00011 0.00002 0.00016 -0.00011 -0.00021 0.00002 0.00001 -0.00007 0.00000 -0.00001 -0.00003 -0.00001 -0.00060 0.00030 0.00003 -0.00014 0.00010 -0.00003 0.00075 -0.00087 0.00009 -0.00048 0.00062 0.00023 0.00010 0.00029 0.00002 -0.00001 -0.00065 -0.00050 -0.00042 0.00002 0.00009 0.00042 0.00042 -0.00003 -0.00017 0.00034 -0.00015 0.00032 -0.00016 -0.00029 0.00028 -0.00025 0.00003 0.00039 -0.00016 0.00001 0.00018 -0.00012 0.00000 -0.00004 -0.00004 -0.00163 -0.00392 0.00326 0.00097 -0.00334 -0.00337 -0.00319 -0.00848 -0.00851 -0.00832 -0.00017 -0.00023 0.00108 0.00102 -0.00030 -0.00043 -0.00041 -0.00155 -0.00168 -0.00166 0.00278 0.00303 0.00248 0.00328 0.00353 0.00298 0.00395 0.00419 0.00364 0.00067 0.00113 0.00089 -0.00025 0.00020 -0.00004 -0.00079 -0.00034 -0.00058 -0.00210 0.00012 -0.00169 0.00053 -0.00181 0.00041 -0.00659 -0.00653 -0.00562 -0.00556 -0.00587 -0.00581 0.00014 -0.00010 -0.00011 0.00000 0.00016 -0.00004 -0.00007 -0.00001 -0.00011 -0.00007 -0.00044 0.00025 -0.00010 -0.00007 0.00002 0.00011 -0.00007 -0.00014 0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00030 0.00006 0.00002 -0.00005 0.00003 -0.00007 0.00049 -0.00044 -0.00014 -0.00030 0.00052 0.00012 0.00011 0.00020 0.00001 -0.00002 -0.00043 -0.00024 -0.00021 -0.00001 -0.00004 0.00026 0.00026 0.00010 -0.00017 0.00040 -0.00018 0.00032 -0.00012 -0.00019 0.00019 -0.00014 0.00001 0.00028 -0.00015 0.00002 0.00012 -0.00007 0.00000 -0.00003 -0.00005 0.00099 -0.00468 0.00498 -0.00068 -0.00227 -0.00228 -0.00213 -0.00646 -0.00647 -0.00631 0.00039 -0.00067 0.00132 0.00026 -0.00023 -0.00033 -0.00029 -0.00116 -0.00125 -0.00122 0.00163 0.00178 0.00145 0.00169 0.00185 0.00152 0.00232 0.00248 0.00215 0.00067 0.00100 0.00082 0.00020 0.00053 0.00035 -0.00015 0.00018 0.00000 -0.00415 0.00133 -0.00405 0.00144 -0.00418 0.00130 -0.00499 -0.00393 -0.00439 -0.00333 -0.00438 -0.00332 2.40318 2.42218 2.59508 2.76970 1.95235 2.59981 2.77557 1.92765 2.95730 2.91968 2.98235 2.92961 2.08930 2.08299 2.08660 2.08094 2.09159 2.08992 2.09074 2.08956 2.08216 2.08904 2.08888 2.08074 2.13498 2.03423 2.11144 2.13802 2.07063 2.07451 1.91172 1.86340 1.86813 1.88687 1.99266 1.93684 1.92645 1.93564 1.91322 1.89268 1.89307 1.90203 1.89776 1.94109 1.95928 1.89149 1.84860 1.92197 2.16004 2.10536 2.01605 2.11648 2.11677 2.04982 1.94113 1.93607 1.88710 1.89526 1.89954 1.90416 1.93817 1.93805 1.87809 1.90192 1.90341 1.90357 -0.01590 -3.09443 -3.08181 0.12284 -2.02064 2.15118 0.06395 1.04199 -1.06938 3.12657 -0.00273 -3.12837 -3.13544 0.02211 -2.07153 2.09249 0.01042 1.06116 -1.05800 -3.14007 0.99374 3.09175 -1.09042 3.03279 -1.15239 0.94863 -1.17521 0.92280 3.02382 1.10053 -0.98088 3.14001 -0.92367 -3.00508 1.11580 -3.08830 1.11347 -1.04883 -1.72873 1.35194 0.32673 -2.87578 2.52453 -0.67798 -1.03633 2.08930 3.12824 -0.02931 0.99067 -2.16688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000046 0.008230 0.002614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.323660e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 8 9 8 10 18 9 11 19 6 7 8 9 12 13 14 15 16 17 20 21 22 23 24 25 1.2716 1.2818 1.3733 1.4657 1.0331 1.3758 1.4688 1.0201 1.565 1.5451 1.5784 1.5502 1.1057 1.1023 1.1042 1.1011 1.1069 1.106 1.1064 1.1057 1.1019 1.1055 1.1054 1.1011 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 10 9 9 11 6 6 6 7 7 8 5 5 5 12 12 13 5 5 5 15 15 16 1 1 3 2 2 4 3 3 3 20 20 21 4 4 4 23 23 24 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 18 18 8 8 8 18 18 18 11 11 19 19 9 9 9 19 19 19 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 7 7 8 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 1 5 1 5 20 21 22 20 21 22 2 5 2 5 23 24 25 23 24 25 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 3 1 3 1 3 2 4 2 4 2 -0.9673 -177.0296 -176.8602 7.0774 -115.6442 123.3845 3.7858 60.0713 -60.8999 179.5013 -0.1789 -179.204 -179.723 1.2519 -118.6766 119.9098 0.6139 60.8665 -60.5471 -179.843 56.8437 177.0419 -62.5597 173.6691 -66.1328 54.2656 -67.4674 52.7307 173.1291 63.0179 -56.2574 179.8621 -52.9337 -172.209 63.9105 -176.9377 63.787 -60.0935 -98.8111 77.3841 18.9524 -164.8524 144.8849 -38.9199 -59.0918 119.9334 179.4863 -1.4885 57.0119 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 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-0.04080 0.02597 -0.03285 0.03574 0.01254 0.04554 -0.00438 -0.02727 -0.07950 -0.05155 0.00045 0.01064 -0.00627 0.01787 0.00099 -0.05898 0.02236 -0.04488 0.01369 -0.00434 0.00591 0.18887 0.19128 -0.07649 -0.11791 -0.06166 0.46380 0.34464 -0.06126 0.44705 -0.20718 0.09930 -0.12162 -0.52674 -0.37253 0.01427 -0.11429 0.34701 -0.51600 -0.26264 0.14153 -0.76113 -0.18868 0.12121 -0.00540 0.17006 0.08016 0.02962 0.00624 0.01039 0.00689 0.01997 0.00053 -0.00021 -0.00169 0.00344 0.00677 0.00163 0.00200 0.00052 -0.00013 0.00004 -0.00090 0.00004 -0.00067 -0.00005 0.00371 0.00042 -0.00005 0.00006 -0.00012 0.00679 -0.00290 -0.00746 0.00068 -0.00138 0.01336 0.00377 -0.00321 0.00625 0.00219 -0.00599 -0.01234 0.00402 0.05448 0.03289 -0.01136 0.00272 -0.04492 -0.03118 0.00008 -0.06825 -0.13604 -0.01839 0.00178 0.00098 0.01054 0.02457 0.00188 -0.00064 -0.05918 0.01565 0.01067 0.00379 0.01618 0.30929 -0.62243 0.10462 -0.12795 0.27133 -0.34711 0.93011 0.35564 -0.29486 1.27244 -0.10888 -0.06167 0.14216 -0.68721 -0.38111 -0.77145 -0.29255 -0.21695 -0.10153 -0.13683 -0.10749 0.09177 0.27829 -0.23339 0.50974 0.17418 -0.45506 0.15263 -0.18962 0.33576 -0.16271 0.14084 0.01917 -0.14834 0.54530 -0.11993 0.06604 0.02380 0.18486 -0.03070 -0.09323 -0.36263 -0.41210 0.03726 0.17808 -0.22215 -0.00080 -0.12027 -0.56552 0.15707 0.46159 0.08874 -0.07449 -0.18236 -0.56930 -1.03470 -1.03222 0.09596 0.26611 -0.36354 -0.64190 0.07362 -0.44935 -0.02646 -0.06265 0.38770 1.13246 0.98782 0.20731 0.22349 -0.91876 0.49713 0.61349 -0.38332 1.15078 0.50600 0.25173 -0.17263 0.27373 0.00293 -0.02698 -0.02040 -0.01098 -0.06687 -0.15727 -0.00355 0.01390 -0.01406 -0.00535 0.05182 -0.00114 0.00788 -0.00195 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S 1.13241 0.85929 0.96700 0.83708 1.18156 1.14175 1.09668 0.31386 0.38185 0.34498 1.13239 0.85933 0.96228 0.84571 1.28412 1.08645 1.05798 0.45074 0.26561 0.34243 1.15918 0.83114 0.82497 0.71713 0.97328 1.04806 1.08378 0.14422 0.26877 0.33944 1.15915 0.83119 0.82332 0.70785 0.96630 1.01828 1.12753 0.11976 0.22592 0.40031 1.17430 0.81388 0.72499 0.54436 0.85951 0.86656 0.88214 0.07774 0.02011 -0.01294 1.17422 0.81421 0.72574 0.69767 0.93472 0.89331 0.89217 0.23470 0.18299 0.16776 1.17420 0.81428 0.72195 0.71940 0.93807 0.92089 0.86871 0.23444 0.24126 0.13801 1.17449 0.81401 0.78552 0.24087 0.90099 0.81049 0.79115 0.07889 0.09828 0.09313 1.17453 0.81397 0.78910 0.24876 0.86568 0.86136 0.76520 0.02858 0.07353 0.12345 1.17424 0.81443 0.73048 0.69621 0.79867 0.93656 0.95326 0.10991 0.20083 0.21023 1.17424 0.81444 0.73055 0.69911 0.85523 0.87881 0.95480 0.13922 0.16330 0.21015 0.51478 0.26882 0.51186 0.24948 0.50998 0.24200 0.50098 0.21645 0.51867 0.29185 0.51279 0.25271 0.47312 0.16896 0.49845 0.19008 0.51284 0.26194 0.51333 0.26425 0.50174 0.22974 0.51232 0.25856 0.51264 0.25990 0.49954 0.22309 -3.8564 0.2058 0.3463 3.8774 -62.2181 -66.9416 -66.9922 -6.3823 8.3140 1.0105 3.1659 -1.5577 -1.6082 -6.3823 8.3140 1.0105 -66.2586 17.8533 2.9706 -9.3970 -17.5576 9.7642 -12.2811 3.6415 0.3097 -0.3067 -1561.9142 -597.9115 -356.8975 -54.2112 -25.9571 -29.0226 73.9082 -70.8986 71.8974 -354.3709 -337.7783 -160.1088 23.3851 -16.7105 -15.2106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:6,7,10,11,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:5.3,6.3,10.1,11.1/rA:25O1O1NNCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s3;s4;s6;s6;s6;s7;s7;s7;s3;s4;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.306959 0.000000 2.333192 2.745182 0.000000 4.546484 2.316661 4.094979 0.000000 2.480778 2.471525 2.498613 2.502431 0.000000 3.333563 2.984625 3.136256 3.541217 1.564993 0.000000 2.764388 3.793294 3.772166 2.823996 1.545066 2.540415 0.000000 1.271635 3.056279 1.373318 3.637212 1.578426 2.522568 2.528918 0.000000 3.689982 1.281819 2.873583 1.375781 1.550150 2.505134 2.598634 2.577513 0.000000 2.869461 4.046745 1.465661 5.455291 3.890137 4.442305 5.006227 2.487345 4.298901 0.000000 5.872898 2.834033 5.082192 1.468808 3.889311 4.785042 4.281241 4.898946 2.494309 6.352166 0.000000 4.266536 3.377534 4.154781 3.516564 2.208248 1.105663 2.761826 3.500685 2.806367 5.511095 4.664668 0.000000 3.806389 2.655847 2.914527 3.911570 2.212453 1.102306 3.507246 2.811917 2.689016 4.143141 4.950047 1.791284 0.000000 3.118992 3.981346 3.451068 4.475809 2.197305 1.104166 2.796370 2.691224 3.471653 4.537057 5.799232 1.793062 1.796355 0.000000 2.467032 4.617088 4.029007 3.914203 2.166410 2.781142 1.101131 2.676434 3.528916 5.081349 5.376571 3.116367 3.799273 2.582847 0.000000 3.841457 4.119075 4.657293 2.816537 2.202459 2.765195 1.106858 3.509913 2.904607 5.977412 4.167825 2.524520 3.775439 3.122419 1.790562 0.000000 2.893837 4.108899 4.018511 2.796773 2.214747 3.525546 1.106012 2.823823 2.891306 5.132855 4.147331 3.794546 4.387889 3.815659 1.761572 1.813850 0.000000 3.222409 1.899641 1.033054 3.696571 2.567943 3.069556 4.023667 2.054840 2.424108 2.184899 4.491073 3.955425 2.614488 3.660977 4.488185 4.738936 4.324646 0.000000 4.488443 3.219495 4.561784 1.020074 2.623838 3.735623 2.343132 3.815268 2.068500 5.900146 2.155053 3.622726 4.351953 4.519502 3.430279 2.189628 2.162083 4.359167 0.000000 3.593646 4.273869 2.132268 5.643876 4.514501 5.265373 5.595269 3.195246 4.628111 1.106366 6.348451 6.283279 4.947995 5.492492 5.796572 6.567744 5.542959 2.585861 6.147249 0.000000 3.660065 4.467366 2.127917 6.171458 4.506464 4.714707 5.741070 3.235067 4.911135 1.105739 7.026041 5.783283 4.209610 4.742608 5.763372 6.645881 6.016718 2.585256 6.686995 1.796298 0.000000 2.397215 4.815298 2.089821 5.896254 4.109133 4.713978 4.952169 2.546498 4.815482 1.101853 6.932773 5.801592 4.622829 4.589938 4.819676 5.998368 5.021022 3.035211 6.171215 1.795725 1.798451 0.000000 6.175176 3.584828 5.502449 2.132084 4.514060 5.621777 4.743501 5.320598 3.216496 6.643450 1.105475 5.593036 5.833609 6.575873 5.821377 4.733426 4.351286 5.007644 2.554624 6.489378 7.418645 7.170517 0.000000 6.675889 3.595438 5.990266 2.131870 4.510608 5.189572 4.741736 5.718446 3.223278 7.321872 1.105393 4.832826 5.401037 6.211950 5.832323 4.368891 4.705644 5.374531 2.552642 7.386847 7.947147 7.891992 1.799588 0.000000 6.048411 2.342850 4.832331 2.085279 4.085226 4.824077 4.826242 4.941980 2.543551 6.036259 1.101089 4.802227 4.738913 5.887706 5.881155 4.821825 4.807332 4.073443 3.006405 5.976047 6.594046 6.762855 1.797060 1.797106 0.000000 1.5336402 0.7654289 0.6380997 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4285 LenP2D= 14903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.14D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.129218477484 -534.041910202901 0.087308274584 -534.336674735423 -0.294764532523 -534.367686143633 -0.031011408209 -534.432268622973 -0.064582479340 -534.439870504288 -0.007601881315 -534.440497595742 -0.000627091454 -534.440612925561 -0.000115329819 -534.440619004076 -0.000006078515 -534.440554763621 0.000064240455 -534.440554910033 -0.000000146411 -534.440554952358 -0.000000042326 -534.440554987653 -0.000000035295 -534.440554991210 -0.000000003557 -534.440554991489 -0.000000000280 -534.440554991506 -0.000000000016 -534.440554991501 0.000000000005 -534.440554992 17 5.322968020377e+02 -2.581824243602e+03 8.484624397128e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51721684e+00 8.09721306e-02 1.36250453e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.045690604 0.031013132 -0.036779355 0.011503673 -0.053429368 0.036094823 0.012848031 -0.007557483 0.003214486 -0.005370808 -0.011443248 0.003825182 -0.002890767 -0.007152382 -0.006064522 0.002501062 0.010193451 0.009700180 0.007731190 0.008532982 -0.008409405 -0.036451809 -0.031967067 0.035811630 -0.013969288 0.043046182 -0.028250956 0.001872253 0.005350412 0.000226114 0.000815409 -0.002275360 0.002551956 -0.006947038 0.001753323 -0.001305483 0.000346334 -0.002665457 0.003215032 0.003030444 0.001458714 -0.001880704 -0.001687800 -0.001588555 0.003485250 -0.008574244 0.004244794 0.000508482 -0.001675110 -0.004386528 -0.003010201 -0.005200306 0.007098098 -0.007449616 0.003774191 0.006023608 -0.003502755 -0.000436890 -0.002991745 -0.000406953 0.000967773 -0.001318589 0.002208150 -0.006706380 -0.000505339 0.001472727 -0.001339181 0.000007416 -0.002195326 -0.002392156 0.001129234 0.000267343 0.002560812 0.007429774 -0.003326080 0.053429368 0.014921596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.453499217414 -534.453544532123 -0.000045314709 -534.453544357294 0.000000174829 -534.453544715931 -0.000000358637 -534.453544813131 -0.000000097200 -534.453544836846 -0.000000023715 -534.453544836987 -0.000000000141 -534.453544837024 -0.000000000037 -534.453544837019 0.000000000005 -534.453544837 9 5.318553113722e+02 -2.573529610291e+03 8.445257214398e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -18.741890 -18.721391 -14.041289 -14.009361 -10.009717 -9.990389 -9.938280 -9.935377 -9.916201 -9.894323 -9.893959 -0.955369 -0.932369 -0.853796 -0.827433 -0.741862 -0.656401 -0.639450 -0.623401 -0.570468 -0.537831 -0.513085 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22.556725 22.592440 22.638331 22.683665 31.466718 31.510344 41.558520 41.576892 29.117668 29.117769 22.045948 22.045416 15.957618 15.957741 15.958185 15.957925 15.958056 15.956434 15.955977 2.394829 2.475825 2.123186 2.148970 1.461345 1.513834 1.505876 1.411207 1.568168 1.550592 1.644620 1.274832 1.344975 1.522016 1.193216 1.307422 1.164395 1.375910 1.123398 1.572901 1.321474 1.310275 1.370749 1.445657 1.601293 1.492354 1.509046 1.529491 1.982125 2.344244 1.976701 2.337994 2.115918 2.204164 1.340141 1.416983 1.358047 1.345792 1.174400 1.138133 1.272580 1.274265 1.281409 1.284941 1.164731 0.928908 1.001492 1.118462 1.229397 1.010102 1.221788 1.369163 1.401141 1.355403 1.422517 1.491352 1.573488 1.371517 1.576914 1.488655 2.159392 1.864978 2.346518 1.311825 1.811696 2.146545 1.975061 1.970777 2.268005 2.633504 2.239338 1.831792 1.885485 2.184863 2.165143 2.824292 2.238604 2.997820 2.352492 1.985917 2.145583 2.359506 2.225376 2.134112 2.257740 2.539077 2.634671 2.758121 2.791537 2.926401 2.963237 3.068484 2.887424 2.885072 2.865150 2.970565 2.812175 2.816638 2.600240 2.631170 2.596407 2.616194 2.621609 2.685939 2.685344 2.635605 2.712237 2.703778 2.688201 2.856159 3.231533 3.474304 3.454502 3.473069 5.152914 5.203247 57.402741 57.397595 57.393381 57.391467 57.401027 57.397872 57.388796 80.073207 80.073601 105.844654 105.843762 5.318553113722D+02 PT1576.600S 2017-10-18T19:23:53.000+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 24 25 O O N N C C C C C C C H H H H H H H H H H H H H H -0.256467 -0.287031 -0.389983 -0.379623 0.049348 -0.717489 -0.771225 0.212175 0.255842 -0.624837 -0.619856 0.216397 0.238663 0.248023 0.282568 0.189484 0.234503 0.357922 0.311475 0.225212 0.222423 0.268526 0.229126 0.227455 0.277371 0.00000 -9.99039 -9.93828 -9.93538 -9.91620 -9.89432 -9.89396 -0.95537 -0.93237 -0.85380 -0.82743 -0.74186 -0.65640 -0.63945 -0.62340 -0.57047 -0.53783 -0.51308 -0.48655 -0.43696 -0.42437 -0.41224 -0.39981 -0.39600 -0.38077 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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 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 -18.74189 -18.72139 -14.04129 -14.00936 -10.00972 -9.99039 -9.93828 -9.93538 -9.91620 -9.89432 -9.89396 -0.95537 -0.93237 -0.85380 -0.82743 -0.74186 -0.65640 -0.63945 -0.62340 -0.57047 -0.53783 -0.51308 -0.48655 -0.43696 -0.42437 -0.41224 -0.39981 -0.39600 -0.38077 -0.36959 -0.36450 -0.35399 -0.34672 -0.33740 -0.32966 -0.32077 -0.31668 -0.30948 -0.29846 -0.22805 -0.21590 -0.20268 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-0.01295 0.02662 0.04170 0.02167 -0.01923 -0.00586 0.06346 -0.06426 -0.01608 0.10072 0.08731 0.01631 -0.00038 0.01121 -0.00266 0.01497 -0.00517 -0.00327 -0.06514 0.00742 -0.00738 0.00264 0.00156 -0.35927 -0.52336 0.33096 -0.17163 0.40808 -0.09579 -0.10922 0.87431 -0.32426 1.08716 0.74766 -0.09642 0.11013 -1.05857 -0.29984 0.26611 -0.41623 0.13743 -0.11764 -0.10961 0.21685 0.31195 -0.10983 -0.06525 0.23207 0.47862 0.05140 -0.32999 0.43080 -0.00195 0.19378 0.30317 -0.24958 -0.03247 -0.40481 0.16139 -0.01970 0.06477 -0.19067 -0.51533 -0.03071 -0.03336 0.41866 -0.32288 -0.03998 0.00720 0.34335 -0.15543 0.40933 0.00028 0.22792 -0.20451 -0.37122 0.37802 -0.92941 -0.68133 -0.89103 -0.06478 -0.20848 -0.26644 -0.57684 -0.24920 0.22228 0.24704 0.01611 -0.28602 0.45922 0.61718 1.15192 -0.35297 -1.36720 0.35507 -1.35267 -0.35152 -0.26768 0.00777 0.25266 -0.29856 -0.08524 -0.09427 -0.06318 0.03051 -0.00019 -0.12827 -0.11841 0.00510 0.03581 -0.01258 -0.01359 0.04599 -0.01605 0.00683 0.00807 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S 1.13251 0.85921 0.97078 0.85820 1.16176 1.14419 1.07470 0.34289 0.41082 0.32836 1.13248 0.85925 0.96417 0.87298 1.23244 1.11118 1.04523 0.45452 0.36718 0.28925 1.15915 0.83117 0.82333 0.71311 0.99525 1.05724 1.06137 0.16847 0.28421 0.28526 1.15916 0.83118 0.82505 0.70766 1.01048 1.06640 1.03277 0.18784 0.30751 0.25066 1.17436 0.81390 0.72336 0.56015 0.84993 0.85257 0.87808 0.07451 0.03789 0.00275 1.17427 0.81426 0.72538 0.70425 0.92977 0.88639 0.88185 0.22932 0.17831 0.16377 1.17422 0.81427 0.72103 0.73019 0.93008 0.91252 0.87269 0.23800 0.23076 0.14222 1.17457 0.81406 0.78529 0.24902 0.87442 0.79503 0.79930 0.09154 0.11654 0.07684 1.17458 0.81402 0.78709 0.28059 0.83871 0.81719 0.80843 0.06250 0.11193 0.05576 1.17423 0.81444 0.73146 0.69697 0.80700 0.92159 0.96401 0.11182 0.18304 0.21273 1.17423 0.81443 0.73167 0.70103 0.85046 0.86929 0.97317 0.13196 0.14927 0.21831 0.51044 0.27328 0.50875 0.24470 0.50905 0.25519 0.50451 0.22026 0.51056 0.29105 0.50932 0.27104 0.47153 0.16764 0.49434 0.16564 0.51103 0.26405 0.51133 0.26421 0.50430 0.22715 0.51053 0.25912 0.51072 0.26063 0.50272 0.21789 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C H H H H H H H H H H H H H H -0.283428 -0.328690 -0.378554 -0.378718 0.032498 -0.687581 -0.765993 0.223387 0.249189 -0.617297 -0.613834 0.216277 0.246547 0.235763 0.275239 0.198388 0.219638 0.360827 0.340020 0.224924 0.224456 0.268547 0.230349 0.228656 0.279391 0.00000 -1.34939892e+00 -1.24186648e-01 -1.53170890e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4298 -0.3157 -0.3893 3.4663 -63.1710 -64.5655 -69.6779 -4.2159 12.0845 2.2312 2.6338 1.2393 -3.8731 -4.2159 12.0845 2.2312 -55.9457 9.9939 -4.6115 -6.8951 -19.4155 8.7380 -13.2521 4.0587 -1.1633 -2.9588 -1446.4853 -623.0877 -421.6043 -45.7624 -1.3207 -27.2885 66.7182 -38.2714 70.4249 -334.4263 -331.9133 -179.1808 25.9100 -12.4755 -18.9231 0 -534.4535448 6.591E-9 1.085E-4 1.9581677,0.9213808,-2.8795485,-3.1344293,8.9845149,1.6588305 C01 [X(C7H14N2O2)] -1.3493989 -0.1241866 -0.1531709 @ -0.000138409 -0.000105861 -0.000196105 0.000054054 0.000017684 -0.000115732 -0.000021099 -0.000191341 -0.000162898 -0.000008699 -0.000021827 0.000025543 0.000114646 -0.000300270 -0.000211340 -0.000071965 0.000013532 0.000032715 -0.000021592 0.000004256 -0.000029440 0.000119892 0.000505667 0.000509481 -0.000058182 0.000101500 0.000107901 -0.000005662 -0.000046719 -0.000050181 0.000006084 0.000016871 -0.000001551 0.000016910 -0.000027065 0.000001474 0.000021835 0.000017574 -0.000018353 0.000010721 0.000013119 0.000006677 0.000012090 0.000000228 -0.000000327 0.000034153 -0.000011708 0.000018993 0.000002950 -0.000002851 0.000015880 -0.000046138 0.000016140 -0.000000115 -0.000021184 -0.000039970 -0.000003410 -0.000026306 0.000007912 0.000042519 0.000041496 0.000035352 -0.000014354 -0.000010396 0.000023684 0.000008087 -0.000003532 -0.000007648 0.000007242 -0.000002019 -0.000013625 0.000022024 0.000000351 -0.000004633 0.000005270 144.08709999999996 AuxInfo=1/0/N:6,7,10,11,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:5.3,6.3,10.1,11.1/rA:25O1O1NNCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s3;s4;s6;s6;s6;s7;s7;s7;s3;s4;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000192695 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:6,7,10,11,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:5.3,6.3,10.1,11.1/rA:25O1O1NNCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s3;s4;s6;s6;s6;s7;s7;s7;s3;s4;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31212.inp" -scrdir="/scratch/" chk=000192695-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 000192695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000525 0.000108 0.043483 0.009902 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.932196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 662.6950254412 138 320 138 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:6,7,10,11,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:5.3,6.3,10.1,11.1/rA:25O1O1NNCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s3;s4;s6;s6;s6;s7;s7;s7;s3;s4;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.306960 0.000000 2.333192 2.745182 0.000000 4.546485 2.316661 4.094979 0.000000 2.480778 2.471525 2.498613 2.502431 0.000000 3.333563 2.984625 3.136255 3.541217 1.564993 0.000000 2.764388 3.793293 3.772166 2.823995 1.545066 2.540415 0.000000 1.271636 3.056279 1.373318 3.637212 1.578426 2.522568 2.528918 0.000000 3.689983 1.281818 2.873583 1.375782 1.550150 2.505134 2.598634 2.577512 0.000000 2.869460 4.046745 1.465661 5.455291 3.890137 4.442305 5.006227 2.487345 4.298901 0.000000 5.872899 2.834033 5.082193 1.468808 3.889311 4.785042 4.281241 4.898946 2.494310 6.352166 0.000000 4.266537 3.377533 4.154781 3.516564 2.208248 1.105664 2.761826 3.500684 2.806366 5.511095 4.664668 0.000000 3.806390 2.655847 2.914527 3.911570 2.212453 1.102305 3.507245 2.811916 2.689015 4.143141 4.950048 1.791284 0.000000 3.118992 3.981346 3.451067 4.475809 2.197305 1.104167 2.796370 2.691224 3.471653 4.537057 5.799233 1.793062 1.796355 0.000000 2.467032 4.617088 4.029007 3.914203 2.166410 2.781142 1.101132 2.676435 3.528917 5.081350 5.376571 3.116367 3.799273 2.582846 0.000000 3.841457 4.119075 4.657293 2.816537 2.202459 2.765195 1.106858 3.509913 2.904607 5.977412 4.167825 2.524520 3.775439 3.122419 1.790561 0.000000 2.893837 4.108898 4.018511 2.796773 2.214747 3.525546 1.106012 2.823823 2.891306 5.132854 4.147331 3.794545 4.387889 3.815659 1.761572 1.813849 0.000000 3.222409 1.899642 1.033054 3.696571 2.567943 3.069556 4.023666 2.054840 2.424108 2.184899 4.491074 3.955425 2.614489 3.660977 4.488186 4.738936 4.324646 0.000000 4.488444 3.219495 4.561785 1.020074 2.623838 3.735623 2.343132 3.815268 2.068501 5.900147 2.155054 3.622726 4.351953 4.519502 3.430279 2.189628 2.162082 4.359167 0.000000 3.593645 4.273868 2.132268 5.643876 4.514501 5.265372 5.595269 3.195245 4.628110 1.106365 6.348451 6.283278 4.947995 5.492491 5.796572 6.567744 5.542958 2.585860 6.147249 0.000000 3.660065 4.467367 2.127917 6.171459 4.506464 4.714707 5.741070 3.235068 4.911135 1.105739 7.026042 5.783283 4.209610 4.742608 5.763372 6.645881 6.016718 2.585256 6.686995 1.796298 0.000000 2.397214 4.815298 2.089821 5.896253 4.109132 4.713978 4.952169 2.546498 4.815481 1.101852 6.932773 5.801591 4.622829 4.589937 4.819677 5.998368 5.021022 3.035211 6.171215 1.795724 1.798451 0.000000 6.175175 3.584827 5.502449 2.132083 4.514059 5.621777 4.743500 5.320597 3.216496 6.643450 1.105474 5.593035 5.833608 6.575872 5.821377 4.733426 4.351285 5.007644 2.554623 6.489377 7.418645 7.170516 0.000000 6.675889 3.595437 5.990266 2.131870 4.510608 5.189572 4.741735 5.718446 3.223278 7.321872 1.105392 4.832826 5.401036 6.211950 5.832323 4.368890 4.705644 5.374531 2.552641 7.386847 7.947147 7.891991 1.799587 0.000000 6.048411 2.342849 4.832331 2.085278 4.085225 4.824077 4.826241 4.941979 2.543551 6.036259 1.101089 4.802227 4.738912 5.887706 5.881155 4.821825 4.807331 4.073443 3.006405 5.976047 6.594046 6.762854 1.797059 1.797106 0.000000 C7H14N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:6,7,10,11,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:5.3,6.3,10.1,11.1/rA:25O1O1NNCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s3;s4;s6;s6;s6;s7;s7;s7;s3;s4;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5336403 0.7654288 0.6380997 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= 4465 NPrTT= 22428 LenC2= 4285 LenP2D= 14903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.14D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.138557451770 -533.970311670986 0.168245780784 -534.340099666502 -0.369787995515 -534.396950459695 -0.056850793193 -534.440176305798 -0.043225846103 -534.452473310496 -0.012297004698 -534.453298240996 -0.000824930499 -534.453418713793 -0.000120472797 -534.453428440933 -0.000009727140 -534.453546930393 -0.000118489460 -534.453546855001 0.000000075392 -534.453547156545 -0.000000301543 -534.453547176840 -0.000000020295 -534.453547218554 -0.000000041714 -534.453547218850 -0.000000000296 -534.453547218888 -0.000000000038 -534.453547218905 -0.000000000016 -534.453547219 17 5.318553794222e+02 -2.573529529665e+03 8.445255775827e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348554. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.24D-15 1.28D-09 XBig12= 1.34D+02 6.39D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 7.13D+01 1.80D+00. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 9.66D-02 2.59D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 2.73D-05 4.83D-04. 39 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 1.64D-09 4.98D-06. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 1.05D-13 3.30D-08. 1 vectors produced by pass 6 Test12= 5.24D-15 1.28D-09 XBig12= 1.27D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 343 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.053 -3.601 97.934 4.178 -5.407 79.501 169.818 -2.833 181.455 5.736 -34.715 138.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT872.400S 2017-10-18T19:27:40.000+02:00 -18.74190 -18.72140 -14.04129 -14.00937 -10.00973 -9.99039 -9.93828 -9.93538 -9.91620 -9.89432 -9.89395 -0.95538 -0.93237 -0.85380 -0.82744 -0.74186 -0.65640 -0.63945 -0.62340 -0.57047 -0.53783 -0.51309 -0.48655 -0.43696 -0.42437 -0.41224 -0.39981 -0.39600 -0.38077 -0.36958 -0.36450 -0.35399 -0.34672 -0.33741 -0.32966 -0.32077 -0.31668 -0.30949 -0.29846 -0.22805 -0.21591 -0.20269 -0.19391 -0.03742 -0.00702 0.04606 0.08664 0.09280 0.10461 0.11125 0.11926 0.12148 0.12289 0.13797 0.14647 0.15705 0.15763 0.16552 0.16878 0.17283 0.18421 0.18525 0.19763 0.21237 0.21790 0.22986 0.23354 0.24046 0.24524 0.26708 0.27702 0.28569 0.29186 0.31847 0.32825 0.34612 0.34944 0.36487 0.37308 0.38008 0.41200 0.41950 0.43411 0.45468 0.45984 0.48331 0.50555 0.51829 0.52963 0.53828 0.56242 0.60596 0.61700 0.62223 0.64173 0.73911 0.76362 0.77489 0.81790 0.83560 0.86121 0.88881 0.89869 0.90762 0.93730 0.95333 0.96216 0.99267 1.00522 1.05303 1.06239 1.07347 1.08377 1.09168 1.10862 1.12976 1.13720 1.15435 1.16094 1.18980 1.20884 1.28682 1.35943 1.39637 1.43649 1.69152 1.72879 22.39227 22.53129 22.53452 22.55673 22.59245 22.63834 22.68367 31.46672 31.51034 41.55851 41.57688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C H H H H H H H H H H H H H H -0.283378 -0.328589 -0.378566 -0.378655 0.033003 -0.687479 -0.765985 0.223086 0.248710 -0.617085 -0.613716 0.216248 0.246487 0.235730 0.275218 0.198379 0.219628 0.360815 0.340030 0.224890 0.224413 0.268488 0.230329 0.228628 0.279371 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.283378 -0.328589 -0.017751 -0.038624 0.033003 0.010985 -0.072759 0.223086 0.248710 0.100705 0.124612 0.00000 -1.36278903e+00 -3.38247484e-02 -3.58373072e-02 1.13053264e+02 -3.60079884e+00 9.79341390e+01 4.17751120e+00 -5.40709841e+00 7.95014753e+01 -4.9597 -0.0004 -0.0002 0.0008 10.0329 15.3332 34.3718 63.3974 86.5212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3484 63.3275 86.4751 91.6819 136.6122 155.2314 182.0526 210.8642 234.9335 256.9660 277.8902 282.8006 329.4796 349.0039 352.1718 391.8340 423.8931 542.4122 606.4750 651.2623 705.7690 742.2892 794.8381 814.6469 841.9468 916.8949 953.3172 1005.2106 1030.2514 1044.7809 1118.9218 1119.9845 1136.0629 1144.3917 1156.9169 1180.1088 1201.5420 1234.9508 1260.8949 1375.9674 1400.0951 1414.5531 1417.1965 1454.7712 1462.4785 1467.3148 1470.3996 1478.4367 1486.3069 1488.5421 1494.8386 1522.1120 1537.1646 1583.1689 1629.1005 2975.9673 2980.1821 2983.6280 2986.2574 3053.2823 3064.2011 3070.6081 3082.7436 3106.9010 3107.3270 3109.8397 3117.1099 3352.4961 3568.6063 4.0946 4.1561 1.0901 1.0763 3.3532 2.8614 3.1426 1.0565 3.0994 2.7015 2.6500 1.3127 2.9020 4.6031 3.0754 7.4598 3.8781 3.9257 1.1654 4.0689 4.3116 6.9271 3.3638 1.2422 2.1496 2.3595 1.5097 1.4252 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