Gaussian 09 GINC-KIMIK2154 CBGUSER 000150745 EM64L-G09RevD.01 2-Sep-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 96.04429999999999 0 1 AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:4.2,7.1/rA:15OO1NN2CCCHHHHHHHH/rB:;;s2s3;s3;s1s3;s5;s5;s5;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29819.inp" -scrdir="/scratch/" chk=000150745.chk nprocshared=12 mem=21GB #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 000150745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 5 5 5 6 6 7 7 7 6 15 4 4 5 6 7 8 9 10 11 12 13 14 1.4275 0.9724 1.237 1.3172 1.4711 1.4714 1.5192 1.0984 1.0967 1.0973 1.0979 1.0956 1.095 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 2 3 3 3 7 7 8 1 1 1 3 3 10 5 5 5 12 12 13 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 15 5 6 6 3 7 8 9 8 9 9 3 10 11 10 11 11 12 13 14 13 14 14 107.0283 113.5886 111.7706 110.0999 111.1568 111.1811 111.4311 109.8664 109.2522 107.6053 107.356 112.6858 106.0201 108.0086 110.5825 111.4636 107.8104 111.4288 112.4812 109.6698 108.5685 107.4314 107.0425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 5 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 8 8 8 9 9 9 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 10 11 2 2 7 8 9 7 8 9 1 10 11 1 10 11 12 13 14 12 13 14 12 13 14 -179.8712 -58.7765 56.5617 150.0073 -84.67 -55.1987 66.9408 -174.2054 178.5912 -59.2692 59.5845 171.0882 52.632 -67.2833 -61.6831 179.8606 59.9453 -54.6899 67.4939 -173.5089 -178.0846 -55.9008 63.0964 65.6626 -172.1536 -53.1564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1680 LenP2D= 6328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 6.09D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00307 0.00737 0.00868 0.01286 0.04376 0.05098 0.05562 0.05646 0.05756 0.06964 0.07348 0.09655 0.11746 0.12773 0.14416 0.15823 0.16035 0.16191 0.17637 0.21244 0.23148 0.24618 0.27470 0.29135 0.31224 0.33784 0.33916 0.34035 0.34213 0.34257 0.34294 0.34693 0.36724 0.41409 0.46734 0.52405 0.62147 0.86123 RFO step: Lambda=-2.24179947D-06. 1 2 3 0.00220722 0.00000300 0.00000000 0.00000490 0.00000421 0.00000421 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 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 2.73446 1.88097 2.45521 2.60448 2.79172 2.81157 2.91485 2.09087 2.08535 2.09354 2.07759 2.08555 2.08847 2.08753 1.86561 2.03430 2.09410 2.15236 1.97672 1.97206 1.89252 1.85001 1.93086 1.93058 1.88403 1.96556 1.94852 1.85749 1.87404 1.88362 1.93436 1.93308 1.95299 1.91401 1.89141 1.89172 1.87881 -1.20431 0.90556 3.01833 3.05780 -0.01136 1.97959 -2.15659 -0.13747 -1.23709 0.90992 2.92903 1.16179 -0.99017 -3.07630 -1.90226 2.22897 0.14284 -1.05710 1.05538 3.13898 3.10051 -1.07020 1.01340 1.01374 3.12621 -1.07337 0.00044 -0.00023 -0.00012 -0.00008 -0.00003 -0.00049 -0.00007 0.00006 -0.00004 0.00005 0.00005 -0.00005 0.00003 -0.00003 -0.00004 0.00036 -0.00048 0.00012 -0.00045 0.00012 -0.00012 -0.00011 0.00004 0.00004 0.00002 -0.00023 0.00003 0.00014 0.00000 0.00010 -0.00006 0.00006 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00004 -0.00010 -0.00006 0.00003 0.00007 0.00005 0.00009 0.00000 -0.00001 0.00003 -0.00006 -0.00008 0.00002 0.00003 -0.00006 0.00005 0.00005 0.00001 0.00000 0.00001 0.00006 0.00005 0.00005 -0.00002 -0.00003 -0.00002 0.00004 0.00009 0.00018 -0.00003 -0.00051 -0.00005 0.00022 -0.00001 -0.00005 0.00014 0.00001 0.00003 -0.00002 -0.00001 -0.00015 0.00039 -0.00048 0.00022 -0.00019 0.00046 0.00022 -0.00013 -0.00041 -0.00020 0.00006 -0.00013 -0.00016 0.00050 -0.00012 0.00030 -0.00040 0.00019 0.00004 -0.00025 0.00004 -0.00011 0.00008 -0.00061 -0.00097 -0.00123 0.00291 0.00013 -0.00148 -0.00153 -0.00142 0.00137 0.00132 0.00143 -0.00229 -0.00192 -0.00155 -0.00526 -0.00489 -0.00452 0.00200 0.00222 0.00218 0.00168 0.00190 0.00186 0.00200 0.00222 0.00218 0.00071 -0.00053 -0.00020 0.00020 0.00024 -0.00100 -0.00045 0.00024 -0.00001 0.00005 0.00012 -0.00015 0.00012 -0.00006 -0.00070 0.00054 -0.00095 0.00008 -0.00047 -0.00007 -0.00092 -0.00082 0.00086 0.00079 0.00007 -0.00072 0.00004 0.00013 0.00008 0.00057 -0.00008 0.00020 -0.00019 0.00020 -0.00031 0.00001 0.00009 -0.00205 -0.00244 -0.00243 -0.00232 0.00255 0.00551 0.00590 0.00513 0.00042 0.00081 0.00003 0.00095 0.00132 0.00106 0.00615 0.00652 0.00626 -0.00031 -0.00070 -0.00057 0.00031 -0.00008 0.00005 -0.00085 -0.00124 -0.00111 0.00076 -0.00044 -0.00002 0.00017 -0.00028 -0.00105 -0.00023 0.00023 -0.00006 0.00019 0.00014 -0.00012 0.00009 -0.00007 -0.00086 0.00095 -0.00142 0.00032 -0.00066 0.00039 -0.00070 -0.00095 0.00045 0.00059 0.00013 -0.00085 -0.00013 0.00063 -0.00004 0.00088 -0.00047 0.00039 -0.00015 -0.00005 -0.00026 -0.00011 0.00017 -0.00266 -0.00341 -0.00366 0.00059 0.00268 0.00404 0.00437 0.00371 0.00179 0.00212 0.00146 -0.00133 -0.00060 -0.00049 0.00089 0.00162 0.00173 0.00169 0.00152 0.00161 0.00199 0.00182 0.00191 0.00115 0.00098 0.00107 2.73521 1.88053 2.45519 2.60465 2.79144 2.81052 2.91462 2.09109 2.08528 2.09373 2.07773 2.08543 2.08856 2.08746 1.86475 2.03525 2.09268 2.15268 1.97607 1.97245 1.89182 1.84906 1.93131 1.93117 1.88416 1.96471 1.94839 1.85812 1.87400 1.88449 1.93389 1.93347 1.95284 1.91396 1.89114 1.89161 1.87898 -1.20697 0.90215 3.01468 3.05839 -0.00868 1.98363 -2.15222 -0.13377 -1.23530 0.91204 2.93049 1.16045 -0.99077 -3.07678 -1.90137 2.23059 0.14458 -1.05541 1.05690 3.14059 3.10250 -1.06837 1.01531 1.01488 3.12719 -1.07231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000486 0.000143 0.006456 0.002206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.560632e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 3 5 5 5 6 6 7 7 7 6 15 4 4 5 6 7 8 9 10 11 12 13 14 1.447 0.9954 1.2992 1.3782 1.4773 1.4878 1.5425 1.1064 1.1035 1.1079 1.0994 1.1036 1.1052 1.1047 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 6 4 4 5 2 3 3 3 7 7 8 1 1 1 3 3 10 5 5 5 12 12 13 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 15 5 6 6 3 7 8 9 8 9 9 3 10 11 10 11 11 12 13 14 13 14 14 106.8914 116.5565 119.983 123.3211 113.258 112.9908 108.4336 105.9979 110.6301 110.614 107.9469 112.6183 111.6419 106.4262 107.3748 107.9233 110.8306 110.7573 111.898 109.6648 108.3697 108.3875 107.648 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0004|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 15 15 15 5 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 8 8 8 9 9 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 10 11 2 2 7 8 9 7 8 9 1 10 11 1 10 11 12 13 14 12 13 14 12 13 -69.002 51.8849 172.9378 175.1989 -0.651 113.4223 -123.5632 -7.8767 -70.8799 52.1346 167.8211 66.5655 -56.7328 -176.2587 -108.9914 127.7103 8.1844 -60.5673 60.4688 179.8503 177.6461 -61.3178 58.0637 58.0828 179.1189 -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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:4.2,7.1/rA:15OO1NN2CCCHHHHHHHH/rB:;;s2s3;s3;s1s3;s5;s5;s5;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; 0.000000 4.050107 0.000000 2.413056 2.107374 0.000000 3.566010 1.236953 1.317158 0.000000 2.881864 3.372735 1.471073 2.334463 0.000000 1.427486 2.870199 1.471388 2.310303 2.411794 0.000000 4.272261 3.710775 2.467201 2.828345 1.519219 3.769419 0.000000 3.257085 3.895446 2.133347 2.700574 1.098351 2.676918 2.148206 0.000000 2.532818 4.154467 2.112664 3.258722 1.096710 2.655159 2.125717 1.768563 0.000000 2.026427 2.652908 2.122342 2.555084 3.374087 1.097322 4.583363 3.687854 3.664733 0.000000 2.052342 3.451433 2.133665 2.674370 2.682652 1.097885 4.103728 2.477594 3.028214 1.773822 0.000000 4.451690 3.664283 2.704080 3.104778 2.173640 4.072705 1.095644 3.071703 2.514394 4.744619 4.649653 0.000000 4.953362 3.528813 2.817983 2.654889 2.186179 4.168814 1.095036 2.492594 3.059968 4.870606 4.374585 1.778663 0.000000 4.859997 4.800420 3.407611 3.865226 2.151449 4.555593 1.095556 2.496901 2.406394 5.471934 4.776203 1.766305 1.761406 0.000000 0.972404 4.668339 3.229398 4.246832 3.744387 1.948402 5.187960 3.943011 3.409949 2.240703 2.257011 5.415314 5.820139 5.750676 0.000000 3.0470214 2.3392268 1.4281000 -9.93254 -9.88628 -1.10008 -0.97674 -0.90477 -0.70884 -0.68088 -0.60056 -0.52047 -0.49792 -0.47548 -0.45933 -0.43761 -0.41258 -0.39023 -0.35759 -0.34054 -0.33457 -0.31647 -0.30798 -0.24378 -0.22104 -0.18179 -0.12437 0.01905 0.09594 0.10054 0.10829 0.11236 0.13095 0.14942 0.16236 0.17108 0.17894 0.18241 0.20538 0.22679 0.24497 0.25883 0.27857 0.29293 0.29307 0.32441 0.34824 0.36199 0.40103 0.44551 0.47364 0.51686 0.56648 0.57591 0.61046 0.63817 0.64322 0.66974 0.70518 0.76094 0.77716 0.81619 0.85348 0.90458 0.95689 0.96893 0.98592 1.06204 1.07916 1.10060 1.13668 1.17139 1.22267 1.28298 1.43150 1.60730 1.70454 22.46128 22.54090 22.63806 31.31632 31.49159 41.45957 41.48366 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 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 -18.79607 -18.78292 -14.11543 -14.05188 -10.00126 -9.93254 -9.88628 -1.10008 -0.97674 -0.90477 -0.70884 -0.68088 -0.60056 -0.52047 -0.49792 -0.47548 -0.45933 -0.43761 -0.41258 -0.39023 -0.35759 -0.34054 -0.33457 -0.31647 -0.30798 -0.24378 -0.22104 -0.18179 -0.12437 0.01905 0.09594 0.10054 0.10829 0.11236 0.13095 0.14942 0.16236 0.17108 0.17894 0.18241 0.20538 0.22679 0.24497 0.25883 0.27857 0.29293 0.29307 0.32441 0.34824 0.36199 0.40103 0.44551 0.47364 0.51686 0.56648 0.57591 0.61046 0.63817 0.64322 0.66974 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0.03261 0.25754 0.31240 -1.49704 -1.36592 0.47338 -0.66812 0.00902 -0.14894 -0.10824 0.07212 -0.08100 0.24617 0.26130 -0.32044 -0.18064 0.04021 -0.06288 -0.04183 0.00065 -0.00540 -0.04823 -0.00572 -0.03448 0.02080 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13229 0.85953 0.94381 0.89832 0.98157 1.22496 1.25621 0.20365 0.46328 0.47865 1.13268 0.85891 0.99166 0.91024 1.12163 1.08906 1.10458 0.40254 0.26071 0.32550 1.15938 0.83066 0.85953 0.68476 0.91726 0.94438 1.18327 0.05025 0.03504 0.36752 1.16022 0.82976 0.94786 0.85426 0.94983 0.84131 0.98110 0.19700 0.01661 0.18971 1.17427 0.81423 0.73776 0.59057 0.91676 0.79756 0.94604 0.07933 0.09034 0.17074 1.17435 0.81430 0.75122 0.60280 0.76465 0.90926 0.91932 0.06987 0.14952 0.14781 1.17419 0.81434 0.72531 0.68237 0.87076 0.93274 0.93142 0.13179 0.22084 0.22182 0.51728 0.27168 0.51191 0.23038 0.52006 0.23560 0.52177 0.27541 0.51142 0.25307 0.51242 0.24487 0.51295 0.27161 0.49447 0.14936 2.6035 2.0563 2.1330 3.9442 -34.4307 -46.2671 -43.6974 -6.2081 4.5794 -0.1416 7.0344 -4.8020 -2.2324 -6.2081 4.5794 -0.1416 35.4305 2.3462 -1.7052 3.3320 -5.1882 5.2029 -0.3225 -3.1146 1.4091 0.8885 -409.6700 -429.5937 -80.5266 20.0405 10.3515 0.1102 -4.4111 -0.4384 2.0307 -165.0354 -108.3231 -84.5569 5.3283 -2.3883 5.5745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:4.2,7.1/rA:15OO1NN2CCCHHHHHHHH/rB:;;s2s3;s3;s1s3;s5;s5;s5;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.862697 0.000000 2.442011 2.236450 0.000000 3.067690 1.299241 1.378231 0.000000 3.540780 3.581354 1.477314 2.429519 0.000000 1.447012 2.636544 1.487821 2.482466 2.609770 0.000000 4.528713 4.566833 2.518279 3.492274 1.542471 3.286107 0.000000 3.442124 4.194239 2.107219 3.165831 1.106439 2.835257 2.192268 0.000000 4.247306 3.692862 2.073356 2.408918 1.103518 3.464479 2.189868 1.787292 0.000000 2.122175 2.556624 2.103658 2.728623 3.340106 1.107854 3.720615 3.791732 4.122885 0.000000 2.049946 3.711314 2.104540 3.366957 2.649379 1.099413 2.999438 2.630822 3.691910 1.817223 0.000000 5.010649 4.464116 2.799714 3.437898 2.191766 3.665891 1.103625 3.109830 2.529228 3.814430 3.599126 0.000000 4.336398 4.873790 2.817019 3.999854 2.207297 3.054355 1.105168 2.569262 3.118774 3.416704 2.471431 1.791132 0.000000 5.414032 5.534244 3.459368 4.373085 2.178605 4.274631 1.104674 2.514636 2.534979 4.796831 3.875813 1.790930 1.783801 0.000000 0.995366 2.257905 2.680427 2.832888 3.977857 1.980299 5.052304 4.047876 4.500364 2.314510 2.864148 5.374943 4.989115 5.986076 0.000000 3.8336502 1.8973944 1.4252175 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1673 LenP2D= 6304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 5.71D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -378.275263678578 -378.329161184486 -0.053897505908 -378.314409153157 0.014752031329 -378.156067566428 0.158341586728 -378.443249719075 -0.287182152647 -378.454890852952 -0.011641133877 -378.457881208006 -0.002990355054 -378.457948964697 -0.000067756691 -378.457954132571 -0.000005167873 -378.457953836532 0.000000296039 -378.457953784279 0.000000052253 -378.457953858234 -0.000000073955 -378.457953896535 -0.000000038301 -378.457953904618 -0.000000008084 -378.457953905878 -0.000000001260 -378.457953905899 -0.000000000021 -378.457953905903 -0.000000000004 -378.457953906 17 3.775487896439e+02 -1.532874988022e+03 4.538389826481e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948959. IVT= 42316 IEndB= 42316 NGot= 2818572288 MDV= 2811530562 LenX= 2811530562 LenY= 2811522725 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02430134e+00 8.09015138e-01 8.39184530e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 6 6 6 1 1 1 1 1 1 1 1 -0.009533663 0.022170108 -0.017574011 0.006557880 -0.069722659 -0.016857788 0.076091208 0.086873138 -0.012766000 -0.079618425 -0.016268045 0.033897801 -0.012009260 0.011892320 0.004024044 0.022133482 -0.025029862 -0.012143149 -0.008597200 0.002551203 -0.000777095 0.002459767 0.000748552 0.009972418 0.008751864 -0.004850121 -0.002366394 -0.010419638 -0.012205279 0.000414399 -0.007972006 0.002916444 0.014204945 0.000023640 -0.001937567 -0.005305848 -0.002521221 -0.004639343 0.001895267 -0.000958961 0.006362633 0.000923136 0.015612533 0.001138479 0.002458275 0.086873138 0.025853879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -378.530088159138 -378.530319543947 -0.000231384808 -378.530312321843 0.000007222104 -378.530321583177 -0.000009261335 -378.530322619070 -0.000001035892 -378.530356169069 -0.000033550000 -378.530356169000 0.000000000069 -378.530356206274 -0.000000037274 -378.530356236382 -0.000000030108 -378.530356261829 -0.000000025447 -378.530356263884 -0.000000002054 -378.530356263914 -0.000000000030 -378.530356263923 -0.000000000010 -378.530356263919 0.000000000004 -378.530356264 14 3.769007805314e+02 -1.522670012914e+03 4.491021475869e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948959. IVT= 42316 IEndB= 42316 NGot= 2818572288 MDV= 2811530562 LenX= 2811530562 LenY= 2811522725 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= 3741 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 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 -18.782635 -18.774979 -14.116862 -14.075673 -9.998841 -9.959171 -9.912089 -1.045783 -0.951379 -0.880125 -0.717442 -0.682053 -0.612280 -0.539183 -0.482343 -0.469543 -0.456521 -0.417854 -0.404192 -0.393337 -0.369527 -0.353926 -0.335980 -0.324459 -0.305379 -0.249575 -0.240356 -0.193722 -0.102868 0.052329 0.077030 0.079531 0.083549 0.096214 0.111100 0.123821 0.145082 0.153642 0.160283 0.176420 0.180632 0.201115 0.219128 0.239997 0.250850 0.267810 0.286824 0.318352 0.352896 0.366679 0.380280 0.408378 0.447735 0.492846 0.516519 0.588943 0.599146 0.634892 0.671014 0.705880 0.709824 0.741536 0.787041 0.857762 0.876276 0.913793 0.930092 0.936516 1.001052 1.034588 1.051459 1.068448 1.086757 1.150363 1.188198 1.280960 1.335366 1.557392 1.689617 22.426308 22.496953 22.600652 31.281351 31.430303 41.447567 41.494304 29.117789 29.118443 22.049780 22.045025 15.960803 15.958896 15.957307 2.386706 2.533147 2.285837 1.650992 1.892215 1.633103 1.785897 1.355135 1.371951 2.067880 1.316796 1.474152 1.528662 1.412614 1.249102 1.256217 1.933747 2.162910 2.215255 2.204565 2.525463 2.482713 1.694388 1.245275 2.090324 1.295895 1.796523 1.618145 1.347911 1.302352 1.416229 1.278640 1.560571 2.264275 1.619059 1.771435 1.235685 1.635089 1.703422 1.529430 1.842466 2.102459 2.712397 1.877916 2.415726 2.072677 2.068323 2.332409 2.363998 2.409979 2.351873 2.400729 2.440674 2.363791 2.553477 2.723463 2.982796 2.866816 2.690933 2.653007 3.018991 2.776501 2.700755 2.613428 2.600750 2.586059 2.829393 3.272680 2.878719 3.883032 4.755493 4.884610 57.398768 57.404773 57.380002 80.096134 80.056925 105.852697 105.848296 3.769007805314D+02 PT1107.100S Sat Sep 2 21:15:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C H H H H H H H H -0.442267 -0.197517 -0.032043 0.032336 -0.317588 -0.303084 -0.705572 0.211039 0.257704 0.244333 0.202821 0.235511 0.242711 0.215438 0.356178 0.00000 -9.95917 -9.91209 -1.04578 -0.95138 -0.88013 -0.71744 -0.68205 -0.61228 -0.53918 -0.48234 -0.46954 -0.45652 -0.41785 -0.40419 -0.39334 -0.36953 -0.35393 -0.33598 -0.32446 -0.30538 -0.24958 -0.24036 -0.19372 -0.10287 0.05233 0.07703 0.07953 0.08355 0.09621 0.11110 0.12382 0.14508 0.15364 0.16028 0.17642 0.18063 0.20111 0.21913 0.24000 0.25085 0.26781 0.28682 0.31835 0.35290 0.36668 0.38028 0.40838 0.44773 0.49285 0.51652 0.58894 0.59915 0.63489 0.67101 0.70588 0.70982 0.74154 0.78704 0.85776 0.87628 0.91379 0.93009 0.93652 1.00105 1.03459 1.05146 1.06845 1.08676 1.15036 1.18820 1.28096 1.33537 1.55739 1.68962 22.42631 22.49695 22.60065 31.28135 31.43030 41.44757 41.49430 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 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 -18.78264 -18.77498 -14.11686 -14.07567 -9.99884 -9.95917 -9.91209 -1.04578 -0.95138 -0.88013 -0.71744 -0.68205 -0.61228 -0.53918 -0.48234 -0.46954 -0.45652 -0.41785 -0.40419 -0.39334 -0.36953 -0.35393 -0.33598 -0.32446 -0.30538 -0.24958 -0.24036 -0.19372 -0.10287 0.05233 0.07703 0.07953 0.08355 0.09621 0.11110 0.12382 0.14508 0.15364 0.16028 0.17642 0.18063 0.20111 0.21913 0.24000 0.25085 0.26781 0.28682 0.31835 0.35290 0.36668 0.38028 0.40838 0.44773 0.49285 0.51652 0.58894 0.59915 0.63489 0.67101 0.70588 0.70982 0.74154 0.78704 0.85776 0.87628 0.91379 0.93009 0.93652 1.00105 1.03459 1.05146 1.06845 1.08676 1.15036 1.18820 1.28096 1.33537 1.55739 1.68962 22.42631 22.49695 22.60065 31.28135 31.43030 41.44757 41.49430 0.00010 0.58057 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01363 -0.11970 0.03917 -0.00566 0.03694 0.00983 0.00590 -0.01797 -0.00133 -0.00622 0.00605 -0.01208 -0.01788 0.00443 0.00300 0.00556 -0.01288 -0.04599 -0.00600 0.00064 -0.00136 -0.01035 -0.05562 0.00243 0.00002 0.00253 0.00717 0.01939 0.00014 0.00726 -0.00823 0.00358 0.01143 -0.00690 -0.01551 0.00504 0.00610 -0.01049 -0.00243 0.01483 0.01002 -0.00576 0.00143 -0.00364 -0.00162 0.00058 0.00453 0.00178 -0.00557 0.01984 0.00677 -0.00134 -0.00067 -0.01527 -0.00219 0.00299 0.00986 0.01479 -0.00580 0.02466 -0.00294 -0.05215 0.01178 -0.00648 0.01367 -0.00593 -0.00309 -0.02794 -0.02741 -0.00779 -0.07272 -0.11365 -0.00325 0.00257 -0.00099 0.00249 -0.00132 1.16377 -1.28084 0.00007 0.45929 -0.00002 0.00000 0.00005 -0.00001 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-0.68788 -0.54769 -0.85652 0.89260 0.79882 0.08777 1.52957 -0.39863 0.31844 -0.53586 -0.07360 0.06964 0.32419 0.28937 0.01926 -0.01990 -0.16654 -0.04068 0.02566 -0.00897 -0.00021 0.00868 0.03359 -0.03310 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13237 0.85946 0.94862 0.90503 0.98664 1.24738 1.20286 0.26649 0.44789 0.42777 1.13271 0.85898 0.98410 0.93519 0.99643 0.95873 1.34755 0.33457 0.27264 0.48142 1.15945 0.83081 0.85521 0.65408 1.07831 1.00293 0.92557 0.32162 0.17381 0.04399 1.16052 0.82960 0.96334 0.84716 0.85489 0.84779 0.97562 0.18560 0.09066 0.18581 1.17432 0.81433 0.73864 0.61391 0.87287 0.79461 0.96920 0.08615 0.08933 0.18556 1.17443 0.81438 0.75580 0.59389 0.73368 0.97729 0.85702 0.04677 0.21344 0.14837 1.17424 0.81442 0.72699 0.67614 0.87098 0.93185 0.90780 0.13102 0.22307 0.18301 0.51140 0.25427 0.50947 0.24276 0.50885 0.24386 0.51642 0.25577 0.50850 0.25557 0.51047 0.27644 0.50788 0.26314 0.47425 0.15382 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C H H H H H H H H -0.424509 -0.302324 -0.045788 0.059003 -0.338916 -0.315070 -0.639527 0.234323 0.247768 0.247295 0.227807 0.235932 0.213092 0.228980 0.371934 0.00000 -1.02271121e+00 8.13020002e-01 8.80985285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5995 2.0665 2.2392 4.0052 -45.2757 -40.7588 -48.1071 -1.8587 -1.3883 -3.7312 -0.5618 3.9551 -3.3933 -1.8587 -1.3883 -3.7312 -48.5677 -15.7123 37.8683 -17.2718 -12.3032 -2.6800 -21.4359 0.0266 13.2127 -3.0570 -508.2669 -310.0141 -315.8705 93.3868 -16.4770 114.9124 -51.6698 19.7733 -52.6887 -129.8060 -150.6515 -110.6505 -15.0513 12.5970 48.5371 0 -378.5303563 2.825E-9 1.656E-4 -0.4176966,2.940505,-2.5228083,-1.3819071,-1.0321621,-2.7740496 C01 [X(C3H8N2O2)] -1.0227112 0.81302 0.8809853 @ 0.000497457 -0.000086844 -0.000395493 -0.000077109 0.000088080 0.000188920 0.000042943 -0.000041392 0.000195118 0.000228890 -0.000117237 -0.000069871 -0.000277238 0.000079564 0.000160489 -0.000505197 0.000241517 -0.000312293 0.000035863 0.000027217 -0.000105282 0.000146187 -0.000044947 0.000012166 0.000064980 -0.000081907 0.000002042 -0.000018669 -0.000046041 -0.000036575 -0.000089608 -0.000084431 0.000092478 0.000010567 0.000021943 0.000068675 0.000013350 -0.000013661 0.000027492 0.000003453 -0.000028196 -0.000036591 -0.000075869 0.000086334 0.000208726 96.04429999999999 AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:4.2,7.1/rA:15OO1NN2CCCHHHHHHHH/rB:;;s2s3;s3;s1s3;s5;s5;s5;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000150745 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 96.04429999999999 0 1 AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:4.2,7.1/rA:15OO1NN2CCCHHHHHHHH/rB:;;s2s3;s3;s1s3;s5;s5;s5;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22308.inp" -scrdir="/scratch/" chk=000150745-Freq.chk nprocshared=12 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 000150745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000489 0.000159 0.011478 0.004071 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.835425e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 318.1367443933 86 200 86 28 28 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:4.2,7.1/rA:15OO1NN2CCCHHHHHHHH/rB:;;s2s3;s3;s1s3;s5;s5;s5;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.862697 0.000000 2.442010 2.236450 0.000000 3.067690 1.299241 1.378231 0.000000 3.540780 3.581353 1.477314 2.429519 0.000000 1.447011 2.636544 1.487820 2.482466 2.609770 0.000000 4.528713 4.566833 2.518279 3.492274 1.542471 3.286108 0.000000 3.442124 4.194239 2.107220 3.165831 1.106439 2.835258 2.192269 0.000000 4.247306 3.692862 2.073356 2.408917 1.103518 3.464479 2.189868 1.787292 0.000000 2.122175 2.556624 2.103657 2.728624 3.340106 1.107854 3.720614 3.791732 4.122885 0.000000 2.049946 3.711314 2.104540 3.366958 2.649378 1.099414 2.999437 2.630822 3.691910 1.817223 0.000000 5.010649 4.464117 2.799714 3.437899 2.191766 3.665892 1.103625 3.109830 2.529228 3.814430 3.599126 0.000000 4.336397 4.873790 2.817019 3.999854 2.207297 3.054356 1.105168 2.569262 3.118773 3.416704 2.471431 1.791132 0.000000 5.414031 5.534244 3.459368 4.373085 2.178605 4.274632 1.104674 2.514636 2.534978 4.796830 3.875813 1.790930 1.783801 0.000000 0.995365 2.257904 2.680426 2.832888 3.977856 1.980298 5.052303 4.047876 4.500364 2.314511 2.864148 5.374943 4.989115 5.986076 0.000000 C3H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:4.2,7.1/rA:15OO1NN2CCCHHHHHHHH/rB:;;s2s3;s3;s1s3;s5;s5;s5;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; 3.8336509 1.8973945 1.4252177 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= 1711 NPrTT= 8686 LenC2= 1673 LenP2D= 6304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 5.71D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -378.335680373198 -378.363669029677 -0.027988656479 -378.365422404251 -0.001753374574 -378.051810081246 0.313612323006 -378.513852045421 -0.462041964176 -378.521900367835 -0.008048322414 -378.530141350997 -0.008240983163 -378.530330699913 -0.000189348916 -378.530336316656 -0.000005616742 -378.530336996430 -0.000000679775 -378.530369604206 -0.000032607776 -378.530369555112 0.000000049094 -378.530369619762 -0.000000064650 -378.530369652654 -0.000000032892 -378.530369655221 -0.000000002568 -378.530369655407 -0.000000000185 -378.530369655427 -0.000000000020 -378.530369655429 -0.000000000002 -378.530369655 18 3.769007622686e+02 -1.522669973690e+03 4.491020973724e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7949103. IVT= 42460 IEndB= 42460 NGot= 2818572288 MDV= 2811530418 LenX= 2811530418 LenY= 2811522581 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572048 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7939108. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.38D-15 2.08D-09 XBig12= 1.31D+02 7.84D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.38D-15 2.08D-09 XBig12= 1.79D+02 3.20D+00. 45 vectors produced by pass 2 Test12= 3.38D-15 2.08D-09 XBig12= 5.34D-01 1.06D-01. 45 vectors produced by pass 3 Test12= 3.38D-15 2.08D-09 XBig12= 1.96D-04 2.85D-03. 23 vectors produced by pass 4 Test12= 3.38D-15 2.08D-09 XBig12= 2.09D-08 1.92D-05. 3 vectors produced by pass 5 Test12= 3.38D-15 2.08D-09 XBig12= 8.24D-13 1.23D-07. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 206 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.466 -7.065 55.960 2.978 0.211 41.326 135.445 -32.463 108.376 13.144 -4.761 64.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT184.600S Sat Sep 2 21:15:39 2017 -18.78264 -18.77498 -14.11687 -14.07568 -9.99884 -9.95917 -9.91208 -1.04579 -0.95138 -0.88013 -0.71744 -0.68206 -0.61228 -0.53918 -0.48234 -0.46954 -0.45652 -0.41785 -0.40419 -0.39334 -0.36953 -0.35393 -0.33598 -0.32446 -0.30538 -0.24958 -0.24036 -0.19373 -0.10287 0.05232 0.07703 0.07953 0.08354 0.09621 0.11110 0.12381 0.14508 0.15364 0.16028 0.17643 0.18063 0.20112 0.21913 0.23998 0.25083 0.26781 0.28682 0.31836 0.35291 0.36668 0.38028 0.40837 0.44772 0.49284 0.51651 0.58895 0.59915 0.63489 0.67100 0.70587 0.70980 0.74154 0.78706 0.85776 0.87628 0.91378 0.93010 0.93652 1.00106 1.03459 1.05146 1.06845 1.08676 1.15035 1.18820 1.28095 1.33535 1.55739 1.68961 22.42631 22.49696 22.60066 31.28134 31.43029 41.44757 41.49430 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C H H H H H H H H -0.424508 -0.302331 -0.045788 0.059023 -0.339001 -0.315010 -0.639529 0.234343 0.247792 0.247269 0.227797 0.235936 0.213098 0.228985 0.371925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N N C C C -0.052583 -0.302331 -0.045788 0.059023 0.143134 0.160055 0.038490 0.00000 -1.43249358e+00 6.20187385e-01 2.14937420e-01 7.04660093e+01 -7.06545248e+00 5.59598817e+01 2.97771351e+00 2.11141623e-01 4.13259662e+01 -10.9509 0.0003 0.0006 0.0007 4.2961 18.9958 69.1024 96.5681 147.0444 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 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 69.0521 96.4925 147.0183 215.4399 270.9908 319.2498 348.6424 391.5394 516.7473 578.3662 625.0764 785.6290 823.5307 926.1734 967.2732 997.5156 1011.4061 1082.6416 1142.1777 1193.7915 1264.4555 1307.3055 1326.2093 1349.9536 1354.7730 1392.7374 1404.8875 1440.0791 1465.7294 1473.6335 1481.8926 2990.1383 2999.0141 3004.1379 3071.0389 3090.6594 3101.8848 3120.9512 3504.1695 3.2810 2.5268 4.4362 1.2411 3.5300 2.7094 5.0532 2.6928 3.1210 1.3713 3.5662 1.1996 5.4375 1.9346 3.4313 2.3310 2.6935 2.0498 1.5585 2.4258 2.0007 2.6358 1.3785 1.3801 1.5042 1.2122 1.1598 1.0773 1.0725 1.0418 1.0580 1.0360 1.0650 1.0633 1.0996 1.0987 1.1022 1.0987 1.0649 0.0092 0.0139 0.0565 0.0339 0.1527 0.1627 0.3619 0.2432 0.4910 0.2703 0.8210 0.4362 2.1727 0.9777 1.8915 1.3666 1.6234 1.4156 1.1979 2.0369 1.8847 2.6541 1.4285 1.4819 1.6266 1.3853 1.3487 1.3163 1.3575 1.3329 1.3689 5.4574 5.6438 5.6541 6.1104 6.1837 6.2481 6.3055 7.7042 1.9744 12.0691 2.1635 1.3719 0.3912 9.9114 7.6866 1.6073 39.9685 156.1857 3.6150 20.8558 26.4065 26.2089 87.9262 31.2405 152.1043 15.5152 79.6138 44.2134 32.7125 72.9932 8.3967 34.0483 1.9691 3.4965 34.8290 11.0399 6.7216 13.9843 11.9753 15.8541 47.1745 19.0860 1.4559 37.5062 27.4937 12.8291 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