Gaussian 09 GINC-KIMIK2031 CBGUSER 000012973 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 102.0703 0 1 AuxInfo=1/0/N:6,7,8,4,3,5,2,1/E:(2,3)/CRV:6.3,8.1/rA:21O1NCCC3CCCHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19501.inp" -scrdir="/scratch/" chk=000012973.chk nprocshared=4 mem=7GB #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 000012973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 5 5 7 8 4 5 9 10 6 11 12 13 14 15 16 17 18 19 20 21 1.2339 1.399 1.4612 1.4577 1.5286 1.5231 1.0959 1.0961 1.5202 1.0966 1.0965 1.0945 1.0947 1.0946 1.0942 1.0942 1.0894 1.0941 1.0939 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 4 5 5 9 3 3 3 6 6 11 1 1 2 4 4 4 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 2 3 3 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 125.3246 119.5148 115.1597 112.597 109.1416 109.0777 108.5413 108.3715 109.0537 111.5128 109.933 109.9853 109.3001 109.142 106.8497 123.3751 120.4467 116.1781 110.2606 111.0031 110.993 108.0733 108.0842 108.3207 108.4955 108.4772 113.3684 109.2883 108.5682 108.5853 108.7623 108.7751 111.9963 109.5479 108.8597 108.874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 5 5 5 8 8 8 5 5 5 7 7 7 5 5 5 9 9 9 10 10 10 4 4 9 9 10 10 3 3 3 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 1 3 1 3 16 17 18 16 17 18 19 20 21 19 20 21 6 11 12 6 11 12 6 11 12 1 2 1 2 1 2 13 14 15 13 14 15 13 14 15 -179.9936 -0.0624 -0.367 179.5642 -121.4218 119.9567 -0.737 58.9372 -59.6843 179.622 -119.9891 120.7551 0.3698 59.6743 -59.5815 -179.9668 -178.6914 59.9193 -57.4664 60.7082 -60.6811 -178.0668 -58.3491 -179.7383 62.876 -0.0677 179.999 120.8767 -59.0566 -120.8157 59.251 -179.9331 60.3346 -60.1937 -58.1767 -177.909 61.5627 58.3523 -61.38 178.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2686 LenP2D= 9594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.75D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00368 0.00461 0.00497 0.00882 0.00923 0.01122 0.01668 0.03549 0.03619 0.04291 0.04871 0.05210 0.05544 0.05586 0.07273 0.07434 0.07478 0.07709 0.08286 0.09190 0.12142 0.12907 0.15016 0.15886 0.16000 0.16000 0.16000 0.16010 0.16067 0.16145 0.16813 0.21209 0.22185 0.22418 0.24916 0.26506 0.28998 0.29607 0.30760 0.33629 0.34021 0.34088 0.34137 0.34155 0.34278 0.34291 0.34316 0.34334 0.34340 0.34361 0.34625 0.34799 0.36908 0.37759 0.42568 0.44325 0.72792 RFO step: Lambda=-6.61413795D-07. 1 2 0.00073601 0.00000044 0.00000071 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.40548 2.63961 2.77423 2.78315 2.91516 2.90861 2.09677 2.09686 2.91575 2.08816 2.08808 2.08841 2.09193 2.09193 2.09475 2.09497 2.07571 2.09290 2.09282 2.07934 2.18668 2.07944 2.01707 1.95832 1.90956 1.90942 1.91478 1.91464 1.85420 1.95346 1.90323 1.90324 1.92824 1.92840 1.84384 2.11221 2.11888 2.05210 1.93786 1.94359 1.94349 1.87861 1.87860 1.87865 1.92997 1.93121 1.94435 1.88145 1.88720 1.88767 1.93146 1.93126 1.88683 1.89455 1.90967 1.90997 -3.14145 0.00196 -0.00260 3.14082 -2.11084 2.08896 -0.01166 1.03341 -1.04998 3.13259 -2.08850 2.09391 0.00258 1.05061 -1.05017 -3.14150 -3.14146 1.00290 -1.00244 1.01232 -1.12650 -3.13185 -1.01232 3.13204 1.12670 0.00247 -3.14096 2.12890 -1.01452 -2.12369 1.01607 -3.14063 1.04942 -1.04757 -1.01611 -3.10925 1.07695 1.01793 -1.07521 3.11099 -0.00036 0.00019 0.00018 -0.00006 0.00002 0.00007 0.00003 0.00002 0.00003 0.00005 0.00006 0.00005 0.00004 0.00004 0.00002 0.00002 0.00001 0.00004 0.00004 0.00007 0.00026 -0.00014 -0.00012 -0.00010 0.00001 0.00002 0.00004 0.00002 0.00002 -0.00005 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00004 -0.00003 0.00003 -0.00006 0.00001 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00044 0.00063 0.00013 -0.00022 0.00009 0.00047 0.00003 0.00003 0.00020 0.00018 0.00013 0.00017 0.00016 0.00016 0.00013 0.00013 0.00019 0.00020 0.00019 0.00029 0.00055 -0.00033 -0.00021 -0.00082 0.00039 0.00038 -0.00016 -0.00015 0.00043 -0.00009 0.00022 0.00018 -0.00031 -0.00012 0.00013 0.00008 0.00031 -0.00039 -0.00010 -0.00015 -0.00010 0.00014 0.00013 0.00010 -0.00022 -0.00018 0.00019 0.00001 0.00011 0.00011 0.00014 0.00011 0.00018 -0.00014 -0.00014 -0.00015 0.00099 -0.00061 0.00072 -0.00089 -0.00023 0.00001 -0.00012 0.00003 0.00028 0.00014 0.00035 0.00037 0.00037 0.00010 0.00012 0.00013 0.00111 0.00140 0.00103 0.00159 0.00188 0.00150 0.00063 0.00092 0.00055 -0.00043 0.00118 -0.00060 0.00101 -0.00026 0.00135 0.00022 0.00021 0.00025 0.00023 0.00022 0.00026 0.00013 0.00012 0.00016 -0.00026 -0.00003 0.00031 0.00002 -0.00004 -0.00003 -0.00002 -0.00003 0.00001 -0.00004 0.00002 -0.00005 -0.00007 -0.00007 -0.00007 -0.00008 -0.00015 -0.00007 -0.00006 -0.00014 0.00035 -0.00005 -0.00030 0.00028 -0.00034 -0.00032 0.00006 0.00004 0.00028 -0.00011 0.00013 0.00016 -0.00001 -0.00018 0.00002 -0.00001 -0.00004 0.00006 -0.00003 0.00014 0.00017 -0.00013 -0.00012 -0.00005 0.00008 0.00006 0.00001 0.00003 -0.00008 -0.00011 0.00008 0.00010 0.00002 0.00013 -0.00016 -0.00019 0.00017 0.00010 0.00020 0.00013 0.00016 0.00003 0.00012 0.00014 0.00000 0.00009 -0.00024 -0.00053 -0.00037 -0.00021 -0.00050 -0.00035 -0.00067 -0.00068 -0.00086 -0.00069 -0.00070 -0.00088 -0.00066 -0.00067 -0.00084 -0.00042 -0.00035 -0.00063 -0.00055 -0.00023 -0.00015 -0.00040 -0.00031 -0.00046 -0.00031 -0.00022 -0.00037 -0.00040 -0.00031 -0.00046 -0.00070 0.00059 0.00044 -0.00020 0.00005 0.00044 0.00001 0.00000 0.00021 0.00014 0.00014 0.00012 0.00009 0.00009 0.00005 0.00005 0.00004 0.00013 0.00013 0.00016 0.00090 -0.00039 -0.00051 -0.00055 0.00005 0.00006 -0.00010 -0.00011 0.00071 -0.00019 0.00035 0.00034 -0.00031 -0.00030 0.00015 0.00007 0.00027 -0.00034 -0.00014 0.00000 0.00007 0.00001 0.00001 0.00005 -0.00013 -0.00012 0.00020 0.00004 0.00002 0.00000 0.00022 0.00021 0.00021 -0.00001 -0.00030 -0.00034 0.00117 -0.00051 0.00092 -0.00076 -0.00007 0.00004 0.00000 0.00017 0.00028 0.00024 0.00011 -0.00016 0.00000 -0.00011 -0.00038 -0.00022 0.00044 0.00072 0.00017 0.00089 0.00117 0.00062 -0.00003 0.00026 -0.00029 -0.00086 0.00083 -0.00123 0.00046 -0.00049 0.00120 -0.00018 -0.00010 -0.00021 -0.00008 0.00000 -0.00011 -0.00027 -0.00019 -0.00030 2.40478 2.64021 2.77467 2.78295 2.91521 2.90904 2.09678 2.09686 2.91595 2.08829 2.08822 2.08853 2.09202 2.09202 2.09481 2.09503 2.07575 2.09304 2.09295 2.07949 2.18758 2.07905 2.01656 1.95777 1.90961 1.90948 1.91468 1.91453 1.85492 1.95327 1.90358 1.90358 1.92793 1.92810 1.84398 2.11228 2.11915 2.05176 1.93772 1.94359 1.94356 1.87863 1.87862 1.87870 1.92984 1.93109 1.94455 1.88149 1.88722 1.88767 1.93168 1.93147 1.88703 1.89454 1.90937 1.90963 -3.14029 0.00145 -0.00168 3.14006 -2.11091 2.08901 -0.01166 1.03358 -1.04969 3.13283 -2.08839 2.09374 0.00258 1.05050 -1.05055 3.14147 -3.14102 1.00363 -1.00227 1.01321 -1.12533 -3.13122 -1.01235 3.13230 1.12640 0.00161 -3.14013 2.12768 -1.01406 -2.12418 1.01727 -3.14080 1.04932 -1.04777 -1.01619 -3.10926 1.07683 1.01766 -1.07540 3.11069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000062 0.002850 0.000736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.170028e-07 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 1 2 2 2 3 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 5 5 7 8 4 5 9 10 6 11 12 13 14 15 16 17 18 19 20 21 1.2729 1.3968 1.4681 1.4728 1.5426 1.5392 1.1096 1.1096 1.5429 1.105 1.105 1.1051 1.107 1.107 1.1085 1.1086 1.0984 1.1075 1.1075 1.1003 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 5 5 7 4 4 4 5 5 9 3 3 3 6 6 11 1 1 2 4 4 4 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 2 3 3 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 125.2874 119.1429 115.5695 112.2033 109.4098 109.4018 109.7086 109.7008 106.2381 111.9248 109.047 109.0474 110.4802 110.4889 105.644 121.0206 121.4029 117.5764 111.0313 111.3597 111.3539 107.6366 107.6361 107.6386 110.5791 110.6501 111.4032 107.799 108.1285 108.1556 110.6645 110.6529 108.1073 108.5499 109.4161 109.4335 -DE/DX = 0.0003|-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 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 7 7 8 8 5 5 5 8 8 8 5 5 5 7 7 7 5 5 5 9 9 9 10 10 10 4 4 9 9 10 10 3 3 3 11 11 11 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 1 3 1 3 16 17 18 16 17 18 19 20 21 19 20 21 6 11 12 6 11 12 6 11 12 1 2 1 2 1 2 13 14 15 13 14 15 13 14 -179.992 0.1126 -0.1491 179.9555 -120.9422 119.6887 -0.6678 59.2099 -60.1592 179.4843 -119.6623 119.9719 0.1476 60.1956 -60.1702 180.0055 -179.9924 57.4622 -57.4355 58.0015 -64.5439 -179.4416 -58.0018 179.4528 64.555 0.1415 -179.9635 121.9772 -58.1278 -121.6785 58.2165 -179.9447 60.1273 -60.0212 -58.219 -178.147 61.7044 58.323 -61.605 -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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:6,7,8,4,3,5,2,1/E:(2,3)/CRV:6.3,8.1/rA:21O1NCCC3CCCHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319278 0.000000 2.397300 2.481354 0.000000 2.757695 3.814642 1.528579 0.000000 1.233913 1.399007 1.523095 2.538810 0.000000 4.267372 4.999968 2.520293 1.520208 3.884566 0.000000 3.671780 1.461191 2.921041 4.442113 2.540918 5.290383 0.000000 2.806076 1.457713 3.837220 5.006753 2.468099 6.319350 2.463962 0.000000 3.095124 2.740128 1.095895 2.153166 2.140642 2.760312 2.833366 4.120897 0.000000 3.092974 2.738944 1.096078 2.152482 2.138584 2.740509 2.833240 4.123272 1.785116 0.000000 2.712721 4.103045 2.163760 1.096551 2.788430 2.148345 4.886651 5.143527 2.490964 3.063006 0.000000 2.680735 4.090158 2.164418 1.096542 2.770158 2.146315 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7.099875 7.321071 2.590261 3.161093 3.772160 1.798189 0.000000 2.258333 2.094552 4.035757 4.904691 2.501072 6.375095 3.407649 1.100338 4.501984 4.501534 4.854186 4.853551 7.087386 6.714340 6.714196 3.751074 3.757032 4.219563 1.802097 1.802253 0.000000 4.0340136 1.0312058 0.8432076 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= 105 105 105 105 105 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2682 LenP2D= 9565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.96D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.677337945857 -365.631872594477 0.045465351380 -365.842581584021 -0.210708989544 -365.829153233857 0.013428350164 -365.892602437892 -0.063449204035 -365.928143890655 -0.035541452763 -365.928754169588 -0.000610278933 -365.928780313958 -0.000026144369 -365.928783683060 -0.000003369102 -365.928826084761 -0.000042401701 -365.928826230054 -0.000000145293 -365.928826185169 0.000000044885 -365.928826272026 -0.000000086857 -365.928826278445 -0.000000006419 -365.928826278454 -0.000000000009 -365.928826278469 -0.000000000015 -365.928826278 16 3.644995666597e+02 -1.634488901938e+03 5.131963748486e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17094387. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.45139169e-01 1.45947874e+00 5.92478095e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005004907 -0.050634747 -0.000182634 -0.014693724 -0.009565410 -0.000158880 -0.000542393 -0.003370202 -0.000392715 0.001126758 -0.002181401 -0.000250664 0.001825202 0.042837884 0.000442207 -0.003565442 0.000960050 0.000224509 0.001325136 -0.007052987 0.000109761 0.001043463 0.002515668 -0.000012066 -0.001184983 0.008131511 0.004144164 -0.001364496 0.008162571 -0.004090033 0.002169203 -0.004854686 0.003230045 0.002494232 -0.004919541 -0.002996023 -0.006916158 -0.002213082 0.000008407 -0.001391968 0.005304692 -0.005749837 -0.001572981 0.005601625 0.005614625 0.005410429 0.006600055 -0.005874612 0.005371228 0.006768357 0.006030187 -0.005469132 0.000577519 -0.000056920 0.008460008 0.000339342 0.006016669 0.008503299 0.000377270 -0.006026300 -0.006032585 -0.003384489 -0.000029891 0.050634747 0.009568381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -365.934405873529 -365.934443886254 -0.000038012725 -365.934444050873 -0.000000164619 -365.934444052233 -0.000000001360 -365.934444086545 -0.000000034311 -365.934444089586 -0.000000003041 -365.934444089634 -0.000000000048 -365.934444089643 -0.000000000009 -365.934444090 8 3.640553971147e+02 -1.626056205650e+03 5.092651485889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17093651. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 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 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 -18.718492 -14.028442 -9.988921 -9.935447 -9.918122 -9.902638 -9.884680 -9.879041 -0.932789 -0.846241 -0.712183 -0.660171 -0.645760 -0.605118 -0.527707 -0.482714 -0.443698 -0.429011 -0.417056 -0.406365 -0.368129 -0.359512 -0.355982 -0.351175 -0.346559 -0.325522 -0.300737 -0.300446 -0.288864 -0.278589 -0.196677 -0.190575 -0.012218 0.075987 0.085484 0.088520 0.097088 0.114081 0.122067 0.133927 0.135037 0.160956 0.173103 0.174692 0.179869 0.185476 0.190452 0.194545 0.209035 0.212584 0.227008 0.240389 0.246205 0.261428 0.273724 0.278840 0.288657 0.308094 0.310394 0.320582 0.335473 0.349800 0.391337 0.396881 0.400840 0.456948 0.469130 0.489070 0.502893 0.517730 0.521819 0.629409 0.666001 0.675489 0.769981 0.805717 0.838191 0.866345 0.901497 0.927033 0.942307 0.958916 0.999223 1.000217 1.049817 1.059968 1.079307 1.084937 1.088284 1.131858 1.144698 1.153549 1.180080 1.238511 1.280397 1.371271 1.457961 1.684647 22.421113 22.527093 22.561130 22.578644 22.638877 22.674357 31.498081 41.567034 29.117859 22.047160 15.958822 15.957758 15.957448 15.956559 15.958547 15.957715 2.406896 2.100219 1.387821 1.432745 1.585241 1.487989 1.357666 1.517426 1.270087 0.964864 1.473212 0.914888 1.183250 1.031735 1.193776 1.041035 1.368280 1.784685 1.480176 1.469528 1.273211 1.090895 1.948484 2.351722 2.080200 1.198991 1.269901 1.113681 1.356036 1.194715 1.136571 0.937328 1.013857 0.792208 1.192366 1.015223 0.942552 1.308994 1.468901 1.400999 1.380161 1.134567 1.336287 1.516100 1.688934 1.443070 1.866231 1.333616 1.235231 1.306108 1.198648 1.289957 2.329636 1.814719 2.217438 2.392391 1.279991 3.120698 1.159445 2.041538 1.929877 2.988437 2.695264 2.326932 2.466021 2.255370 2.327360 2.651107 2.885158 3.011433 2.984678 3.066097 2.912730 2.932760 2.515994 2.924764 2.844364 2.497920 2.589171 2.557270 2.572357 2.640735 2.635971 2.589533 2.610706 2.625148 2.643127 3.634742 3.160552 5.174857 57.406645 57.391559 57.407625 57.396129 57.393983 57.373941 80.072588 105.845615 3.640553971147D+02 PT381.400S 2017-04-21T04:39:46.000+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 O N C C C C C C H H H H H H H H H H H H H -0.258398 -0.131153 -0.505081 -0.362701 0.245894 -0.691255 -0.633220 -0.622558 0.221483 0.220056 0.220966 0.222482 0.224079 0.204723 0.204572 0.229113 0.229197 0.261286 0.219561 0.219649 0.281306 0.00000 -9.90264 -9.88468 -9.87904 -0.93279 -0.84624 -0.71218 -0.66017 -0.64576 -0.60512 -0.52771 -0.48271 -0.44370 -0.42901 -0.41706 -0.40636 -0.36813 -0.35951 -0.35598 -0.35118 -0.34656 -0.32552 -0.30074 -0.30045 -0.28886 -0.27859 -0.19668 -0.19057 -0.01222 0.07599 0.08548 0.08852 0.09709 0.11408 0.12207 0.13393 0.13504 0.16096 0.17310 0.17469 0.17987 0.18548 0.19045 0.19455 0.20904 0.21258 0.22701 0.24039 0.24620 0.26143 0.27372 0.27884 0.28866 0.30809 0.31039 0.32058 0.33547 0.34980 0.39134 0.39688 0.40084 0.45695 0.46913 0.48907 0.50289 0.51773 0.52182 0.62941 0.66600 0.67549 0.76998 0.80572 0.83819 0.86635 0.90150 0.92703 0.94231 0.95892 0.99922 1.00022 1.04982 1.05997 1.07931 1.08494 1.08828 1.13186 1.14470 1.15355 1.18008 1.23851 1.28040 1.37127 1.45796 1.68465 22.42111 22.52709 22.56113 22.57864 22.63888 22.67436 31.49808 41.56703 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 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 -18.71849 -14.02844 -9.98892 -9.93545 -9.91812 -9.90264 -9.88468 -9.87904 -0.93279 -0.84624 -0.71218 -0.66017 -0.64576 -0.60512 -0.52771 -0.48271 -0.44370 -0.42901 -0.41706 -0.40636 -0.36813 -0.35951 -0.35598 -0.35118 -0.34656 -0.32552 -0.30074 -0.30045 -0.28886 -0.27859 -0.19668 -0.19057 -0.01222 0.07599 0.08548 0.08852 0.09709 0.11408 0.12207 0.13393 0.13504 0.16096 0.17310 0.17469 0.17987 0.18548 0.19045 0.19455 0.20904 0.21258 0.22701 0.24039 0.24620 0.26143 0.27372 0.27884 0.28866 0.30809 0.31039 0.32058 0.33547 0.34980 0.39134 0.39688 0.40084 0.45695 0.46913 0.48907 0.50289 0.51773 0.52182 0.62941 0.66600 0.67549 0.76998 0.80572 0.83819 0.86635 0.90150 0.92703 0.94231 0.95892 0.99922 1.00022 1.04982 1.05997 1.07931 1.08494 1.08828 1.13186 1.14470 1.15355 1.18008 1.23851 1.28040 1.37127 1.45796 1.68465 22.42111 22.52709 22.56113 22.57864 22.63888 22.67436 31.49808 41.56703 0.58057 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.10353 0.06109 0.02097 0.00396 -0.03338 0.00577 -0.00396 0.02504 -0.01372 0.00000 0.03775 -0.00001 0.01116 0.00022 -0.01660 0.00012 0.02487 0.03932 0.00042 -0.01249 -0.01237 -0.00004 0.00001 0.00174 0.00003 -0.01162 0.00768 -0.00767 -0.01380 0.00830 0.00602 -0.00028 -0.01591 0.00638 -0.01276 0.00095 0.00026 0.00541 -0.00007 0.02150 0.01918 -0.00002 -0.00555 -0.00020 -0.02010 -0.03772 -0.00060 -0.00003 0.00004 0.00114 -0.00010 -0.01574 0.00678 0.01557 -0.01318 0.01136 -0.00118 -0.01328 0.00014 -0.01578 -0.01048 -0.01755 0.01943 0.00013 0.00812 -0.00071 -0.00832 -0.00002 -0.00947 0.00339 0.00324 -0.00832 0.01110 0.01210 0.00019 -0.00090 0.01048 -0.00028 -0.00450 -0.00016 -0.00286 0.00005 0.00210 -0.00006 -0.00656 0.00458 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0.00016 0.00018 0.00859 0.00460 0.00000 -0.00057 -0.00076 0.00098 0.00313 -0.00007 0.00018 0.00026 0.00334 -0.00717 -0.00220 0.00160 0.00638 -0.01023 -0.01255 0.03503 0.01218 -0.00015 -0.03896 0.00020 -0.00726 -0.00044 -0.02688 -0.00092 -0.13439 0.08061 0.00013 -0.00038 -0.01529 -0.00005 0.00060 0.06513 -0.00069 -0.34469 -0.38472 -0.08784 -0.22497 0.42374 -0.39644 0.00143 -0.57853 -0.68457 -0.05055 0.01772 0.01156 0.20928 -0.02414 1.15689 -1.11021 -0.00420 -0.34117 0.00272 -0.04710 0.52993 -0.51694 0.00077 -0.00886 -1.10644 0.02858 -1.09853 0.21566 -0.85878 0.39019 0.16631 0.00317 0.27426 -0.00385 -0.30341 -0.16781 0.14540 0.31874 0.00440 -0.20018 -0.04467 -0.46914 -0.00727 0.90864 -0.50140 -0.67883 -0.94875 -0.10366 0.16045 0.04377 -0.36222 -0.03861 0.00203 -1.01910 -0.03164 -0.64484 0.01966 2.05554 -0.00557 0.23652 1.20533 -0.91458 -0.08553 0.24982 -0.15482 -0.00140 -0.11938 -0.00915 -0.10228 -0.01120 -0.00803 0.03334 -0.00357 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|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 1.13251 0.85922 0.97038 0.86483 1.31230 1.02955 1.03703 0.46529 0.22378 0.39822 1.15920 0.83114 0.82026 0.68330 0.95159 0.93848 1.18585 0.07070 0.04924 0.44319 1.17427 0.81419 0.72534 0.64097 0.86345 0.89459 0.91611 0.10595 0.17597 0.18486 1.17429 0.81428 0.72480 0.60854 0.83417 0.88619 0.93670 0.03560 0.10853 0.23002 1.17459 0.81414 0.79002 0.24476 0.87124 0.86278 0.72868 0.04048 0.03400 0.17591 1.17426 0.81437 0.72394 0.68813 0.88798 0.89928 0.91298 0.17077 0.20053 0.21814 1.17424 0.81442 0.73274 0.70669 0.96330 0.77966 0.94877 0.20586 0.08240 0.22346 1.17424 0.81438 0.73225 0.69768 0.81723 0.93273 0.94011 0.11264 0.19047 0.20331 0.50977 0.26969 0.50973 0.26983 0.51217 0.26660 0.51217 0.26641 0.51109 0.26627 0.51103 0.28552 0.51104 0.28556 0.51052 0.26108 0.51050 0.26092 0.51491 0.22757 0.51096 0.27040 0.51097 0.27038 0.50244 0.21402 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C H H H H H H H H H H H H H -0.293106 -0.132949 -0.495711 -0.353115 0.263385 -0.690384 -0.631541 -0.615035 0.220540 0.220438 0.221228 0.221428 0.222635 0.203443 0.203404 0.228401 0.228589 0.257518 0.218642 0.218646 0.283543 0.00000 5.15874908e-01 1.51841007e+00 -1.62877446e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3112 3.8594 -0.0041 4.0761 -44.2379 -54.3653 -50.0864 1.7682 0.0054 0.0060 5.3253 -4.8021 -0.5232 1.7682 0.0054 0.0060 22.8645 2.4028 -0.0872 4.9986 -6.6546 -0.0308 2.3885 -2.6717 -0.0629 -0.0103 -1408.6422 -385.5836 -82.2465 18.2938 -0.7210 7.8954 0.3156 -0.4660 0.2881 -295.0392 -246.9672 -72.4254 0.0327 -0.1964 2.1111 0 -365.9344441 9.976E-9 1.085E-4 3.9592374,-3.5702464,-0.388991,1.3146277,0.0040179,0.0044387 C01 [X(C6H13N1O1)] 0.5158749 1.5184101 -0.0016288 @ 0.000029164 0.000357040 0.000086667 0.000033592 0.000011525 0.000034776 -0.000056294 0.000199527 0.000053243 0.000122880 -0.000053682 0.000011223 -0.000108004 -0.000627775 -0.000215432 0.000029972 0.000023283 0.000003893 0.000099983 0.000131253 0.000023566 -0.000102399 0.000125281 0.000014436 -0.000012539 -0.000010920 0.000048532 0.000005306 -0.000028369 -0.000042880 -0.000038110 -0.000026252 0.000042973 -0.000043572 -0.000032155 -0.000051931 -0.000034318 -0.000030679 -0.000003245 -0.000000510 0.000025504 -0.000031465 -0.000007047 0.000023092 0.000032178 0.000014918 -0.000006808 -0.000020781 0.000015263 0.000000663 0.000019759 0.000006131 0.000028524 0.000005849 0.000024106 -0.000014649 0.000033171 0.000017653 -0.000023373 -0.000039963 0.000003824 -0.000071031 -0.000004569 102.0703 AuxInfo=1/0/N:6,7,8,4,3,5,2,1/E:(2,3)/CRV:6.3,8.1/rA:21O1NCCC3CCCHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000012973 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:6,7,8,4,3,5,2,1/E:(2,3)/CRV:6.3,8.1/rA:21O1NCCC3CCCHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24508.inp" -scrdir="/scratch/" chk=000012973-Freq.chk nprocshared=4 mem=3GB #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 000012973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 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 (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| 0.000631 0.000109 0.023646 0.005948 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.116245e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 386.8012192741 106 244 106 32 32 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 21 21 21 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 0 102.0703 AuxInfo=1/0/N:6,7,8,4,3,5,2,1/E:(2,3)/CRV:6.3,8.1/rA:21O1NCCC3CCCHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324665 0.000000 2.455832 2.512114 0.000000 2.806273 3.843904 1.542634 0.000000 1.272923 1.396823 1.539169 2.557985 0.000000 4.341199 5.065596 2.556929 1.542946 3.930790 0.000000 3.695342 1.468058 2.962073 4.493325 2.544701 5.384124 0.000000 2.776937 1.472778 3.874982 5.031089 2.474646 6.382711 2.488100 0.000000 3.180016 2.794965 1.109561 2.179101 2.179916 2.782812 2.885921 4.191919 0.000000 3.178381 2.795470 1.109608 2.179034 2.179851 2.782708 2.888485 4.192647 1.775078 0.000000 2.708479 4.096608 2.171023 1.105005 2.774031 2.189702 4.912446 5.121559 2.531480 3.087703 0.000000 2.706364 4.096784 2.170998 1.104964 2.773811 2.189782 4.913821 5.121949 3.087700 2.531447 1.760820 0.000000 4.922635 5.984978 3.520277 2.196795 4.747830 1.105139 6.426573 7.222475 3.798783 3.799134 2.534155 2.534918 0.000000 4.815612 5.253669 2.828841 2.202350 4.260128 1.107001 5.389999 6.619637 3.150804 2.598698 3.116013 2.561595 1.785527 0.000000 4.816513 5.252533 2.827917 2.202280 4.259554 1.107004 5.387393 6.618473 2.597800 3.149374 2.562036 3.116027 1.785523 1.787055 0.000000 4.331549 2.127904 3.728560 5.229960 3.270147 6.087219 1.108496 2.765370 3.821681 3.385516 5.768938 5.491903 7.129059 5.929062 6.188980 0.000000 4.327826 2.128881 3.717107 5.217212 3.264207 6.072505 1.108613 2.773636 3.367654 3.815357 5.476566 5.760332 7.113860 6.178734 5.909670 1.791390 0.000000 3.945297 2.130411 2.471453 3.992079 2.678426 4.622193 1.098419 3.435243 2.232442 2.227707 4.540486 4.538107 5.707281 4.543922 4.544854 1.786895 1.787297 0.000000 3.537633 2.132346 4.509319 5.706393 3.206982 7.010207 2.774810 1.107517 4.582220 4.919471 5.672527 5.945922 7.870547 7.320967 7.096447 3.149295 2.599777 3.776886 0.000000 3.539282 2.132167 4.510820 5.709012 3.208669 7.012478 2.774423 1.107470 4.918996 4.584447 5.948063 5.676560 7.873545 7.099875 7.321072 2.590260 3.161093 3.772160 1.798189 0.000000 2.258333 2.094552 4.035757 4.904691 2.501072 6.375094 3.407649 1.100338 4.501984 4.501533 4.854186 4.853552 7.087386 6.714340 6.714195 3.751073 3.757032 4.219562 1.802097 1.802253 0.000000 C6H13NO 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 0 102.0703 AuxInfo=1/0/N:6,7,8,4,3,5,2,1/E:(2,3)/CRV:6.3,8.1/rA:21O1NCCC3CCCHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 4.0340145 1.0312058 0.8432077 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= 2775 NPrTT= 13737 LenC2= 2682 LenP2D= 9565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.96D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.690193668444 -365.601382975553 0.088810692891 -365.843952772828 -0.242569797275 -365.857482987743 -0.013530214915 -365.918002090519 -0.060519102775 -365.933136671492 -0.015134580973 -365.934409512339 -0.001272840847 -365.934449397352 -0.000039885013 -365.934443316091 0.000006081261 -365.934442200425 0.000001115666 -365.934443577991 -0.000001377567 -365.934443578602 -0.000000000610 -365.934443586443 -0.000000007842 -365.934443586790 -0.000000000346 -365.934443586804 -0.000000000014 -365.934443586807 -0.000000000003 -365.934443587 16 3.640553982834e+02 -1.626056216313e+03 5.092651551686e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17093831. IVT= 53752 IEndB= 53752 NGot= 402653184 MDV= 386516477 LenX= 386516477 LenY= 386504800 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= 5671 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17092260. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.59D-15 1.52D-09 XBig12= 9.28D+01 5.23D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.59D-15 1.52D-09 XBig12= 2.34D+01 2.05D+00. 63 vectors produced by pass 2 Test12= 3.59D-15 1.52D-09 XBig12= 8.87D-02 5.01D-02. 63 vectors produced by pass 3 Test12= 3.59D-15 1.52D-09 XBig12= 2.62D-05 6.76D-04. 23 vectors produced by pass 4 Test12= 3.59D-15 1.52D-09 XBig12= 1.26D-09 4.69D-06. 2 vectors produced by pass 5 Test12= 3.59D-15 1.52D-09 XBig12= 3.75D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 277 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.811 5.283 76.012 0.011 0.018 56.932 128.846 19.415 142.266 0.020 0.044 92.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT411.400S 2017-04-21T04:41:47.000+02:00 -18.71849 -14.02844 -9.98892 -9.93545 -9.91812 -9.90264 -9.88468 -9.87904 -0.93279 -0.84624 -0.71218 -0.66017 -0.64576 -0.60512 -0.52771 -0.48271 -0.44370 -0.42901 -0.41706 -0.40636 -0.36813 -0.35951 -0.35598 -0.35118 -0.34656 -0.32552 -0.30074 -0.30045 -0.28886 -0.27859 -0.19668 -0.19057 -0.01222 0.07599 0.08548 0.08852 0.09709 0.11408 0.12207 0.13393 0.13504 0.16096 0.17310 0.17469 0.17987 0.18548 0.19045 0.19455 0.20904 0.21258 0.22701 0.24039 0.24620 0.26143 0.27372 0.27884 0.28866 0.30809 0.31039 0.32058 0.33547 0.34980 0.39134 0.39688 0.40084 0.45695 0.46913 0.48907 0.50289 0.51773 0.52182 0.62941 0.66600 0.67549 0.76998 0.80572 0.83819 0.86635 0.90150 0.92703 0.94231 0.95892 0.99922 1.00022 1.04982 1.05997 1.07931 1.08494 1.08828 1.13186 1.14470 1.15355 1.18008 1.23851 1.28040 1.37127 1.45796 1.68465 22.42111 22.52709 22.56113 22.57864 22.63888 22.67436 31.49808 41.56703 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 O N C C C C C C H H H H H H H H H H H H H -0.293107 -0.132948 -0.495712 -0.353112 0.263389 -0.690384 -0.631540 -0.615039 0.220539 0.220438 0.221228 0.221427 0.222635 0.203443 0.203404 0.228400 0.228588 0.257518 0.218643 0.218647 0.283544 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.293107 -0.132948 -0.054735 0.089543 0.263389 -0.060902 0.082966 0.105794 0.00000 5.12685489e-01 1.51948983e+00 8.68615270e-04 9.48109593e+01 5.28299459e+00 7.60122571e+01 1.05973543e-02 1.79215491e-02 5.69323848e+01 -9.0070 -7.9931 -0.0007 -0.0005 0.0004 13.8040 31.8873 77.2428 80.1827 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4213 76.9171 79.9693 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