Gaussian 09 GINC-KIMIK2132 CBGUSER 000069216 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.05499999999999 0 1 AuxInfo=1/0/N:7,5,6,8,3,4,1,2/CRV:3.3,4.3,7.1,8.1/rA:14O1O1NNCC3CC3HHHHHH/rB:;;;s3;s1s4s5;s5;s2s3s4;s5;s3;s7;s7;s7;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9417.inp" -scrdir="/scratch/" chk=000069216.chk nprocshared=8 mem=31GB #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 000069216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 4 4 5 5 5 7 7 7 6 8 5 8 10 6 8 14 6 7 9 11 12 13 1.2231 1.2233 1.443 1.3955 1.0152 1.3736 1.3766 1.0135 1.5217 1.5145 1.0936 1.095 1.0948 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 6 6 8 3 3 3 6 6 7 1 1 4 5 5 5 11 11 12 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 8 14 14 6 7 9 7 9 9 4 5 5 11 12 13 12 13 13 3 4 4 112.7971 123.8284 123.332 111.3216 124.3617 124.3166 100.5057 112.3066 108.6868 111.8533 110.2136 112.6074 126.6984 124.7216 108.5795 110.8304 110.7761 111.5115 108.3516 107.677 107.5494 126.3854 126.8184 106.7958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 10 10 5 5 10 10 8 8 14 14 6 6 14 14 3 3 7 7 9 9 3 3 3 6 6 6 9 9 9 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 6 6 6 6 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 7 9 6 7 9 2 4 2 4 1 5 1 5 2 3 2 3 1 4 1 4 1 4 11 12 13 11 12 13 11 12 13 0.1351 119.1659 -115.5667 177.8282 -63.141 62.1264 179.5517 -0.2095 1.8454 -177.9158 -179.8741 -0.1142 0.2709 -179.9692 -179.5633 0.1966 0.2918 -179.9484 179.7532 -0.0125 60.3933 -119.3724 -65.6946 114.5397 61.3376 -178.355 -58.6075 173.478 -66.2146 53.5328 -61.7536 58.5538 178.3012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1786 LenP2D= 6888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.12D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00905 0.01230 0.01464 0.01841 0.02018 0.04039 0.04713 0.05373 0.05710 0.05873 0.07151 0.13748 0.14926 0.15753 0.16001 0.16035 0.16135 0.20360 0.23704 0.24244 0.27433 0.30017 0.30851 0.34008 0.34201 0.34292 0.34395 0.35244 0.42746 0.45150 0.45191 0.46752 0.49094 0.89747 0.93899 RFO step: Lambda=-1.52070520D-06. 1 2 3 0.00262081 0.00000696 0.00000000 0.00000952 0.00000650 0.00000650 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.36770 2.36753 2.78348 2.62412 1.92333 2.64145 2.71351 1.92769 2.93335 2.91631 2.09500 2.08676 2.08512 2.08491 1.98725 2.17951 2.11637 1.97814 2.17797 2.12701 1.77835 2.00243 1.93741 1.95163 1.87990 1.90796 2.22374 2.21098 1.84843 1.93313 1.90510 1.93360 1.89595 1.89780 1.89754 2.25187 2.19874 1.83257 0.00776 2.11980 -1.98974 3.13736 -1.03379 1.13987 3.13980 -0.00413 0.00971 -3.13422 -3.12651 0.00664 0.00193 3.13509 3.13743 -0.00192 0.00855 -3.13080 3.12498 -0.00826 0.97798 -2.15526 -1.11864 2.03131 1.18127 -3.01521 -0.92626 -3.08795 -1.00124 1.08771 -1.00783 1.07887 -3.11536 -0.00014 -0.00039 0.00033 0.00037 -0.00006 -0.00006 -0.00018 -0.00002 0.00000 -0.00016 -0.00001 0.00002 0.00003 0.00006 -0.00010 0.00002 0.00008 0.00024 -0.00013 -0.00011 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00004 0.00018 -0.00016 -0.00003 0.00011 0.00011 -0.00001 -0.00009 -0.00006 -0.00008 -0.00007 0.00017 -0.00010 -0.00002 -0.00003 0.00001 0.00004 0.00003 0.00007 0.00001 0.00002 -0.00004 -0.00004 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00005 -0.00002 0.00001 0.00004 0.00001 0.00000 0.00003 0.00000 0.00001 0.00004 0.00001 -0.00048 -0.00075 0.00013 0.00059 -0.00016 -0.00067 -0.00054 -0.00031 -0.00049 -0.00058 -0.00025 -0.00019 -0.00005 -0.00010 -0.00029 -0.00029 0.00061 0.00056 -0.00021 -0.00036 0.00013 0.00015 -0.00090 -0.00012 0.00017 0.00053 0.00122 -0.00108 -0.00007 0.00067 0.00095 -0.00012 -0.00038 -0.00039 -0.00076 -0.00038 0.00070 -0.00030 0.00032 0.00033 0.00042 0.00292 0.00292 0.00302 0.00096 0.00004 -0.00152 -0.00244 0.00099 0.00064 0.00017 -0.00018 -0.00132 -0.00045 -0.00052 0.00036 -0.00087 -0.00055 -0.00106 -0.00074 -0.00175 -0.00144 0.00324 0.00378 0.00337 0.00342 0.00395 0.00355 0.00390 0.00444 0.00403 0.00015 -0.00001 0.00084 0.00047 0.00000 0.00010 -0.00002 0.00028 0.00048 -0.00035 0.00019 0.00022 0.00014 0.00034 -0.00004 0.00009 -0.00001 0.00031 -0.00015 -0.00017 -0.00017 -0.00006 0.00019 0.00018 -0.00048 0.00028 -0.00012 0.00012 -0.00001 0.00049 -0.00022 -0.00004 -0.00008 -0.00003 -0.00013 0.00007 0.00002 -0.00009 -0.00142 -0.00134 -0.00086 0.00276 0.00283 0.00332 -0.00023 0.00182 -0.00424 -0.00219 0.00210 0.00066 0.00129 -0.00015 0.00045 -0.00152 0.00123 -0.00074 -0.00101 0.00041 -0.00093 0.00050 -0.00107 0.00035 0.00236 0.00242 0.00210 0.00223 0.00229 0.00196 0.00192 0.00199 0.00166 -0.00033 -0.00076 0.00098 0.00106 -0.00016 -0.00057 -0.00056 -0.00003 -0.00001 -0.00093 -0.00006 0.00003 0.00009 0.00024 -0.00033 -0.00021 0.00059 0.00087 -0.00036 -0.00053 -0.00004 0.00008 -0.00071 0.00006 -0.00031 0.00081 0.00107 -0.00099 -0.00010 0.00116 0.00073 -0.00016 -0.00047 -0.00043 -0.00089 -0.00032 0.00072 -0.00040 -0.00111 -0.00102 -0.00044 0.00567 0.00576 0.00633 0.00073 0.00187 -0.00577 -0.00463 0.00309 0.00131 0.00145 -0.00033 -0.00088 -0.00197 0.00070 -0.00039 -0.00189 -0.00014 -0.00199 -0.00024 -0.00283 -0.00108 0.00560 0.00620 0.00547 0.00564 0.00624 0.00551 0.00582 0.00642 0.00569 2.36737 2.36677 2.78446 2.62518 1.92317 2.64088 2.71296 1.92765 2.93335 2.91538 2.09493 2.08679 2.08520 2.08515 1.98692 2.17930 2.11695 1.97901 2.17760 2.12648 1.77831 2.00252 1.93670 1.95169 1.87959 1.90877 2.22482 2.20999 1.84833 1.93430 1.90584 1.93343 1.89548 1.89738 1.89665 2.25155 2.19946 1.83217 0.00665 2.11878 -1.99017 -3.14016 -1.02803 1.14620 3.14053 -0.00227 0.00394 -3.13885 -3.12342 0.00795 0.00338 3.13475 3.13655 -0.00389 0.00926 -3.13118 3.12309 -0.00840 0.97598 -2.15550 -1.12147 2.03023 1.18687 -3.00901 -0.92079 -3.08231 -0.99500 1.09322 -1.00201 1.08530 -3.10967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000387 0.000103 0.008935 0.002621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.361021e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 4 4 5 5 5 7 7 7 6 8 5 8 10 6 8 14 6 7 9 11 12 13 1.2529 1.2528 1.473 1.3886 1.0178 1.3978 1.4359 1.0201 1.5523 1.5432 1.1086 1.1043 1.1034 1.1033 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 5 5 8 6 6 8 3 3 3 6 6 7 1 1 4 5 5 5 11 11 12 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 8 14 14 6 7 9 7 9 9 4 5 5 11 12 13 12 13 13 3 4 4 113.861 124.8766 121.2588 113.3388 124.7883 121.8685 101.8922 114.731 111.0053 111.8201 107.7103 109.3179 127.411 126.68 105.9071 110.7605 109.1544 110.7869 108.6299 108.7361 108.7208 129.0228 125.9785 104.9986 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 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 8 8 8 10 10 10 5 5 10 10 8 8 14 14 6 6 14 14 3 3 7 7 9 9 3 3 3 6 6 6 9 9 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 6 6 6 6 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 7 9 6 7 9 2 4 2 4 1 5 1 5 2 3 2 3 1 4 1 4 1 4 11 12 13 11 12 13 11 12 0.4444 121.4554 -114.0035 -180.2426 -59.2317 65.3095 179.8971 -0.2369 0.5565 -179.5775 -179.1361 0.3806 0.1105 179.6272 179.7614 -0.1099 0.49 -179.3813 179.048 -0.4733 56.0339 -123.4874 -64.0934 116.3854 67.6819 -172.7586 -53.0705 -176.9264 -57.3668 62.3212 -57.7447 61.8149 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:7,5,6,8,3,4,1,2/CRV:3.3,4.3,7.1,8.1/rA:14O1O1NNCC3CC3HHHHHH/rB:;;;s3;s1s4s5;s5;s2s3s4;s5;s3;s7;s7;s7;s4;/rC:;;;;;;;;;;;;;; 0.000000 4.585318 0.000000 3.468981 2.338668 0.000000 2.321809 2.325878 2.225481 0.000000 2.435515 3.541673 1.442968 2.352467 0.000000 1.223129 3.451054 2.279982 1.373582 1.521663 0.000000 3.054543 4.544567 2.456581 3.439794 1.514486 2.514910 0.000000 3.450759 1.223281 1.395546 1.376583 2.364365 2.270846 3.452753 0.000000 2.820419 4.165998 2.071044 3.052953 1.093574 2.159002 2.182409 3.053936 0.000000 4.431400 2.682679 1.015168 3.196579 2.178007 3.270337 2.877222 2.129566 2.555376 0.000000 4.093779 4.939146 2.743928 4.265112 2.161513 3.466475 1.095003 3.973363 2.547707 2.767449 0.000000 2.915193 5.463042 3.401058 4.006791 2.160713 2.823752 1.094844 4.305183 2.527088 3.887649 1.775564 0.000000 3.279637 4.407141 2.734177 3.396552 2.170853 2.736235 1.096121 3.429171 3.094815 3.195170 1.769020 1.767451 0.000000 2.680444 2.684825 3.201662 1.013510 3.331810 2.117880 4.345098 2.120210 3.982280 4.136610 5.225134 4.819300 4.188971 0.000000 3.5698753 1.9072439 1.3331678 -10.02851 -9.97026 -9.90908 -1.01515 -0.98617 -0.92075 -0.85066 -0.72038 -0.63466 -0.61307 -0.57715 -0.48975 -0.47906 -0.46845 -0.42772 -0.39030 -0.38483 -0.37088 -0.36878 -0.35231 -0.34766 -0.26104 -0.24591 -0.23197 -0.22280 -0.05888 0.01093 0.04213 0.07337 0.09098 0.09703 0.11280 0.13483 0.15436 0.16615 0.18048 0.18449 0.20448 0.21928 0.23365 0.26003 0.26541 0.27503 0.31859 0.33475 0.34688 0.36002 0.36894 0.39728 0.40546 0.41723 0.48524 0.50624 0.52738 0.56672 0.57383 0.60990 0.61627 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0.09801 0.08916 0.03216 0.09222 -0.04981 0.37877 -0.13175 0.09160 -1.16551 -0.15785 -0.01165 0.64900 0.09248 0.45423 0.15648 0.06901 -0.05335 0.01639 0.01786 0.01209 0.00844 -0.00463 0.00826 0.00326 -0.00038 0.00008 0.00013 -0.00077 0.00044 0.00038 0.00064 0.00008 0.00387 -0.00264 0.00143 -0.00219 -0.00863 0.00101 0.01668 -0.01249 -0.02480 -0.00686 0.02215 -0.00084 -0.05197 -0.02115 -0.00757 -0.06820 -0.03584 0.02731 -0.17824 -0.01210 -0.00348 -0.04870 0.01701 -0.07507 -0.10030 0.07163 0.10711 -0.60566 -0.40305 0.84981 -0.89717 -1.16659 0.29895 -0.92192 -0.26616 0.12878 -0.81726 1.11285 0.25139 -0.20272 -0.15250 0.36801 -0.20510 -0.39211 -0.66148 0.41250 0.12680 0.90598 0.32286 -0.42298 -0.26114 0.30684 0.02630 -0.30840 0.39178 0.03546 -0.38613 -0.29898 0.01325 0.29865 0.04961 0.32700 0.08016 -0.92012 0.38610 -1.36453 -0.00928 -0.12240 1.95443 0.72335 -0.39327 -0.64379 -0.80523 -0.58572 -0.52780 -0.08356 -0.13936 -0.05363 -0.04975 -0.08730 -0.12667 0.01961 -0.04580 0.00249 -0.02166 -0.00003 0.00003 0.00015 -0.00006 -0.00007 0.00007 -0.00008 -0.00010 0.04010 -0.00128 -0.04389 -0.09100 -0.00107 0.13106 0.11825 0.08498 0.15760 0.12393 -0.00156 -0.05189 -0.01877 -0.02136 -0.01154 0.01932 -0.03222 0.01775 0.00020 0.02540 0.00295 -0.01064 -0.00130 -0.01059 0.14328 0.10334 -0.02292 0.02500 -0.01657 -0.08273 0.03955 0.00768 0.08359 0.01890 0.02847 -0.04883 -0.01072 -0.00375 -0.04646 -0.00641 -0.08912 -0.16676 -0.02694 0.01856 -0.13660 -0.06139 0.04802 0.01604 -0.08742 -0.07344 0.05120 0.04280 0.06039 -0.14496 -0.10475 0.03601 -0.02919 0.02842 -0.42100 -0.02945 0.20989 -0.12478 -0.16494 -0.50495 -0.22182 -0.15102 0.60981 -0.36344 -0.10022 -0.11748 -0.90415 -0.40223 0.33901 0.15581 -0.10056 -0.01009 0.00412 -0.00112 0.00643 0.00071 -0.00181 0.00641 -0.00347 -0.00333 -0.00056 -0.00039 -0.00100 0.00104 -0.00070 -0.00032 0.00121 -0.00041 0.03181 0.00807 0.03535 0.00167 -0.00416 0.02925 0.03111 0.03612 0.08654 0.09760 0.00791 -0.05271 -0.04123 -0.02908 -0.01113 0.03393 -0.04837 0.03761 0.00051 0.00814 0.00613 -0.02618 -0.00178 -0.05256 1.22239 1.46989 -0.27336 0.26104 -0.49281 -0.54125 0.52718 0.12298 0.38950 -0.42701 -0.04237 0.10652 0.07669 -0.27119 -0.79397 -0.00978 -0.09560 -0.08000 -0.40074 -0.18029 0.02425 -0.05125 0.33609 -0.06756 0.02604 -0.04753 0.03077 0.23508 0.02969 -0.31953 -0.29195 -0.04921 0.57502 0.32037 2.52043 0.01152 -1.84875 1.29724 0.34166 0.78952 -0.08215 -0.39043 -0.26103 -0.57946 0.36373 -0.36820 -0.34877 -0.41596 -1.00904 -0.98456 -0.00301 0.17564 0.01790 -0.01506 -0.03585 0.05334 -0.00129 -0.07412 -0.00399 0.02022 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13247 0.85921 0.97516 0.83309 1.14747 1.21677 1.03579 0.28985 0.34405 0.35950 1.13245 0.85925 0.97273 0.82724 1.04560 1.29084 1.07252 0.20995 0.43297 0.37839 1.15907 0.83129 0.81863 0.69186 0.95556 0.99092 1.19842 0.07412 0.21923 0.45806 1.15908 0.83111 0.83585 0.67275 0.99900 1.01535 1.15160 0.05224 0.20075 0.44730 1.17427 0.81414 0.74091 0.54416 0.80325 0.88398 0.95459 -0.00454 0.07008 0.18952 1.17447 0.81408 0.79573 0.20534 0.85450 0.91393 0.75187 0.04775 0.12309 0.14829 1.17420 0.81433 0.72920 0.67479 0.92216 0.91010 0.90199 0.19150 0.18732 0.16422 1.17439 0.81446 0.79354 0.08319 0.89019 0.85135 0.80010 0.06656 0.20327 0.15191 0.51674 0.20849 0.48887 0.17796 0.51330 0.26439 0.50943 0.24143 0.51074 0.25525 0.48232 0.15537 -1.3494 -2.3814 0.5823 2.7984 -61.8744 -40.6934 -44.8342 6.7942 0.7379 -2.4028 -12.7404 8.4406 4.2998 6.7942 0.7379 -2.4028 -20.5465 2.8370 2.3518 17.8876 -8.6643 3.3287 1.1588 2.9466 1.2973 -2.0651 -754.9725 -322.8458 -80.6335 4.3504 5.4596 0.4191 -15.7870 -6.5023 -1.5944 -174.1168 -119.3194 -73.6268 -2.4526 -1.4727 -5.0991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:7,5,6,8,3,4,1,2/CRV:3.3,4.3,7.1,8.1/rA:14O1O1NNCC3CC3HHHHHH/rB:;;;s3;s1s4s5;s5;s2s3s4;s5;s3;s7;s7;s7;s4;/rC:;;;;;;;;;;;;;; 0.000000 4.722424 0.000000 3.572868 2.385092 0.000000 2.377323 2.396925 2.241035 0.000000 2.510557 3.615984 1.472955 2.356421 0.000000 1.252933 3.564681 2.349776 1.397797 1.552264 0.000000 3.116940 4.689034 2.540310 3.504269 1.543247 2.563579 0.000000 3.576850 1.252841 1.388627 1.435930 2.398473 2.367712 3.552380 0.000000 2.855955 4.269018 2.137599 3.057611 1.108625 2.164618 2.177753 3.109369 0.000000 4.541564 2.707570 1.017780 3.214158 2.218092 3.343746 2.959313 2.104974 2.657115 0.000000 4.140873 5.161014 2.883386 4.366962 2.192974 3.524603 1.104268 4.125801 2.510808 2.929136 0.000000 2.862416 5.555767 3.464242 3.986554 2.171757 2.775728 1.103396 4.355489 2.512562 3.981446 1.793144 0.000000 3.417365 4.539249 2.775472 3.507492 2.192570 2.840528 1.103286 3.528406 3.100496 3.193882 1.794247 1.793367 0.000000 2.745515 2.714551 3.212558 1.020088 3.349147 2.149760 4.422683 2.156198 3.998029 4.144321 5.338816 4.807029 4.323069 0.000000 3.4747986 1.8012520 1.2635107 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1781 LenP2D= 6835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.41D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -415.256275175531 -415.065272689293 0.191002486237 -415.422260461968 -0.356987772674 -415.497245600120 -0.074985138152 -415.502880194950 -0.005634594831 -415.504385146776 -0.001504951825 -415.504576809084 -0.000191662308 -415.504593914935 -0.000017105852 -415.504596955855 -0.000003040920 -415.504613851920 -0.000016896065 -415.504613815272 0.000000036648 -415.504613921366 -0.000000106094 -415.504613933026 -0.000000011660 -415.504613941214 -0.000000008188 -415.504613941651 -0.000000000437 -415.504613941651 0.000000000000 -415.504613941657 -0.000000000006 -415.504613942 17 4.143014026572e+02 -1.729503861760e+03 5.211976360996e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113381. IVT= 45258 IEndB= 45258 NGot= 4160749568 MDV= 4151551530 LenX= 4151551530 LenY= 4151542625 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.30888478e-01 -9.36917647e-01 2.29111667e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 7 6 6 6 6 1 1 1 1 1 1 -0.037788483 0.030507427 -0.003294529 0.048880162 0.002501613 -0.007081261 0.014009345 -0.001877524 -0.000434478 -0.009851580 0.017634374 -0.003493866 0.008331120 -0.004967437 0.000172364 -0.004999305 -0.007370547 0.006788454 -0.012295224 -0.004389090 -0.004836421 -0.001013971 -0.034657814 0.009419802 -0.010312583 0.001596751 0.006546847 0.004908216 0.000700070 -0.001367699 -0.000193834 -0.006100012 0.002112652 -0.005669034 0.001601354 0.001108745 0.003155749 0.001483288 -0.004139232 0.002839421 0.003337548 -0.001501379 0.048880162 0.013315114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -415.514736390942 -415.514807820947 -0.000071430005 -415.514800438353 0.000007382594 -415.514809786950 -0.000009348598 -415.514806501927 0.000003285023 -415.514806230009 0.000000271918 -415.514806599697 -0.000000369688 -415.514806602110 -0.000000002413 -415.514806614967 -0.000000012857 -415.514806615156 -0.000000000189 -415.514806615206 -0.000000000050 -415.514806615216 -0.000000000010 -415.514806615 12 4.136863590203e+02 -1.713459623418e+03 5.135795393339e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113381. IVT= 45258 IEndB= 45258 NGot= 4160749568 MDV= 4151551530 LenX= 4151551530 LenY= 4151542625 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.768307 -18.756670 -14.059830 -14.047155 -10.051269 -10.033588 -9.980449 -9.915486 -0.996404 -0.971014 -0.908395 -0.840421 -0.721647 -0.629954 -0.605973 -0.568433 -0.488193 -0.471259 -0.460069 -0.419908 -0.391471 -0.381463 -0.369662 -0.366752 -0.350653 -0.347328 -0.258146 -0.248500 -0.238357 -0.225545 -0.066311 -0.002223 0.039411 0.070126 0.082936 0.090654 0.101933 0.121566 0.150854 0.155499 0.164536 0.170556 0.196071 0.212031 0.232766 0.244720 0.258055 0.268740 0.312474 0.321848 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14 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13254 0.85915 0.97885 0.84787 1.12990 1.20600 1.03640 0.29786 0.35417 0.36960 1.13253 0.85918 0.97720 0.84261 1.02301 1.28439 1.07188 0.22022 0.43587 0.38743 1.15910 0.83128 0.81992 0.70316 0.94791 0.98809 1.19351 0.08432 0.20305 0.45857 1.15918 0.83110 0.83261 0.70876 0.97680 1.00014 1.14239 0.06940 0.21894 0.46308 1.17435 0.81417 0.73724 0.57018 0.78198 0.87350 0.94554 -0.01108 0.07539 0.18296 1.17457 0.81415 0.79415 0.23062 0.84019 0.89957 0.73622 0.04964 0.11551 0.15556 1.17424 0.81436 0.72749 0.68934 0.90938 0.90530 0.89804 0.18646 0.18538 0.16922 1.17450 0.81449 0.79461 0.11540 0.87438 0.83491 0.78457 0.05229 0.20189 0.15753 0.51003 0.22626 0.48755 0.17898 0.50972 0.26934 0.50528 0.24243 0.50768 0.26042 0.48188 0.16424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C H H H H H H -0.212334 -0.234329 -0.388917 -0.402416 -0.144234 0.189820 -0.659212 0.195432 0.263710 0.333476 0.220942 0.252285 0.231899 0.353876 0.00000 -5.24043301e-01 -1.09074097e+00 2.29627342e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3320 -2.7724 0.5837 3.1306 -62.1242 -40.9137 -45.3664 6.5006 0.5980 -2.1352 -12.6561 8.5544 4.1017 6.5006 0.5980 -2.1352 -23.2001 1.0479 2.1296 18.0803 -11.0576 3.4748 0.6884 2.4622 1.2030 -1.8203 -803.6595 -335.1703 -79.8428 3.3721 3.3683 0.9384 -16.4230 -8.4985 -2.2233 -182.0844 -125.8286 -76.3174 -3.1075 -2.5236 -5.2156 0 -415.5148066 5.963E-9 2.407E-4 -9.4094833,6.3599986,3.0494846,4.8330627,0.4445874,-1.5874806 C01 [X(C4H6N2O2)] -0.5240433 -1.090741 0.2296273 @ 0.000024351 -0.000207625 -0.000012400 -0.000376056 -0.000107739 0.000081206 0.000228128 -0.000386992 0.000314790 -0.000041020 -0.000485289 0.000104650 -0.000531286 -0.000049091 -0.000203978 0.000017111 0.000439158 0.000004152 0.000200707 0.000148942 0.000335643 0.000601749 0.000687323 -0.000305111 0.000084083 0.000031099 0.000023330 -0.000067263 0.000006774 -0.000142463 -0.000073134 -0.000030744 -0.000047548 -0.000049908 -0.000023223 -0.000093093 -0.000001288 -0.000013619 -0.000068773 -0.000016173 -0.000008976 0.000009595 108.05499999999999 AuxInfo=1/0/N:7,5,6,8,3,4,1,2/CRV:3.3,4.3,7.1,8.1/rA:14O1O1NNCC3CC3HHHHHH/rB:;;;s3;s1s4s5;s5;s2s3s4;s5;s3;s7;s7;s7;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000069216 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 108.05499999999999 0 1 AuxInfo=1/0/N:7,5,6,8,3,4,1,2/CRV:3.3,4.3,7.1,8.1/rA:14O1O1NNCC3CC3HHHHHH/rB:;;;s3;s1s4s5;s5;s2s3s4;s5;s3;s7;s7;s7;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10500.inp" -scrdir="/scratch/" chk=000069216-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 000069216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 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 (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| 0.000658 0.000236 0.015128 0.003331 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.377092e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 370.6789509412 92 216 92 30 30 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:7,5,6,8,3,4,1,2/CRV:3.3,4.3,7.1,8.1/rA:14O1O1NNCC3CC3HHHHHH/rB:;;;s3;s1s4s5;s5;s2s3s4;s5;s3;s7;s7;s7;s4;/rC:;;;;;;;;;;;;;; 0.000000 4.722423 0.000000 3.572867 2.385092 0.000000 2.377322 2.396925 2.241035 0.000000 2.510557 3.615983 1.472955 2.356422 0.000000 1.252933 3.564681 2.349776 1.397797 1.552264 0.000000 3.116940 4.689033 2.540310 3.504269 1.543246 2.563579 0.000000 3.576849 1.252841 1.388627 1.435930 2.398473 2.367712 3.552379 0.000000 2.855955 4.269018 2.137598 3.057611 1.108625 2.164617 2.177753 3.109368 0.000000 4.541563 2.707570 1.017781 3.214158 2.218092 3.343747 2.959313 2.104974 2.657115 0.000000 4.140873 5.161014 2.883386 4.366963 2.192974 3.524603 1.104268 4.125801 2.510808 2.929136 0.000000 2.862415 5.555767 3.464241 3.986554 2.171756 2.775728 1.103396 4.355489 2.512562 3.981446 1.793144 0.000000 3.417365 4.539248 2.775472 3.507492 2.192570 2.840529 1.103286 3.528406 3.100496 3.193882 1.794247 1.793367 0.000000 2.745514 2.714551 3.212557 1.020087 3.349147 2.149760 4.422683 2.156198 3.998029 4.144321 5.338816 4.807028 4.323069 0.000000 C4H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:7,5,6,8,3,4,1,2/CRV:3.3,4.3,7.1,8.1/rA:14O1O1NNCC3CC3HHHHHH/rB:;;;s3;s1s4s5;s5;s2s3s4;s5;s3;s7;s7;s7;s4;/rC:;;;;;;;;;;;;;; 3.4747986 1.8012526 1.2635109 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= 1830 NPrTT= 9502 LenC2= 1781 LenP2D= 6835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.41D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -415.266515661195 -414.989919953082 0.276595708113 -415.335515048249 -0.345595095167 -415.510762834881 -0.175247786632 -415.512382633838 -0.001619798957 -415.514403111932 -0.002020478094 -415.514738198629 -0.000335086697 -415.514793682853 -0.000055484223 -415.514799960833 -0.000006277980 -415.514811887781 -0.000011926948 -415.514811793140 0.000000094640 -415.514811954606 -0.000000161465 -415.514811960668 -0.000000006062 -415.514811971920 -0.000000011252 -415.514811972237 -0.000000000318 -415.514811972252 -0.000000000015 -415.514811972247 0.000000000005 -415.514811972 17 4.136863286058e+02 -1.713459636918e+03 5.135795453993e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113349. IVT= 45226 IEndB= 45226 NGot= 939524096 MDV= 930326090 LenX= 930326090 LenY= 930317185 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= 4278 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10103544. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.13D-15 2.22D-09 XBig12= 1.46D+02 8.67D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.13D-15 2.22D-09 XBig12= 7.95D+01 1.94D+00. 42 vectors produced by pass 2 Test12= 4.13D-15 2.22D-09 XBig12= 2.51D-01 7.37D-02. 42 vectors produced by pass 3 Test12= 4.13D-15 2.22D-09 XBig12= 1.53D-04 1.75D-03. 27 vectors produced by pass 4 Test12= 4.13D-15 2.22D-09 XBig12= 2.74D-08 1.91D-05. 5 vectors produced by pass 5 Test12= 4.13D-15 2.22D-09 XBig12= 2.18D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 4.13D-15 2.22D-09 XBig12= 4.13D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 202 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.195 0.981 60.717 -3.598 2.820 37.866 164.311 12.194 102.551 -13.005 7.964 58.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT229.300S Sat Jun 3 13:48:41 2017 -18.76830 -18.75667 -14.05983 -14.04716 -10.05127 -10.03359 -9.98045 -9.91548 -0.99641 -0.97101 -0.90840 -0.84042 -0.72165 -0.62995 -0.60598 -0.56843 -0.48820 -0.47126 -0.46007 -0.41991 -0.39147 -0.38146 -0.36966 -0.36675 -0.35065 -0.34733 -0.25815 -0.24850 -0.23836 -0.22554 -0.06631 -0.00222 0.03941 0.07012 0.08293 0.09064 0.10193 0.12156 0.15085 0.15550 0.16454 0.17055 0.19607 0.21199 0.23277 0.24472 0.25802 0.26874 0.31248 0.32184 0.33855 0.35671 0.36031 0.37007 0.38777 0.41001 0.46738 0.48061 0.52167 0.55480 0.56260 0.60706 0.61497 0.68745 0.74819 0.75571 0.77666 0.78029 0.79351 0.83394 0.86060 0.88957 0.90988 0.94123 0.97203 1.04894 1.06804 1.07577 1.17450 1.20101 1.31901 1.42609 1.62581 1.66592 22.32165 22.39955 22.53386 22.59828 31.40945 31.46993 41.52086 41.52833 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C H H H H H H -0.212322 -0.234336 -0.388878 -0.402431 -0.144364 0.189804 -0.659142 0.195485 0.263740 0.333472 0.220933 0.252275 0.231884 0.353879 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N N C C C C -0.212322 -0.234336 -0.055406 -0.048552 0.119376 0.189804 0.045950 0.195485 0.00000 5.99808624e-01 -1.04834773e+00 -2.41086714e-01 8.11951689e+01 9.81387831e-01 6.07172679e+01 -3.59848671e+00 2.81984521e+00 3.78658078e+01 -8.9211 0.0003 0.0004 0.0006 5.9913 7.2071 108.5123 161.1642 216.0209 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 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 108.5055 161.1634 216.0168 232.3924 361.1615 408.2921 471.3834 533.8152 603.4351 629.9680 661.1641 697.7817 727.0363 789.0164 932.9503 965.5932 1037.0000 1094.3897 1119.6202 1181.9444 1255.0572 1299.0095 1310.3477 1337.0154 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