Gaussian 09 GINC-KIMIK2026 CBGUSER 000255996 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 156.09779999999995 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,5,11,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s8s9;s1s2s4;s1;s6;s7;s3;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6777.inp" -scrdir="/scratch/" chk=000255996.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 12 11 12 11 4 5 15 11 19 6 7 8 13 9 14 10 16 10 17 18 20 21 22 1.3824 1.456 1.2116 1.4195 1.4541 1.0419 1.4075 1.0282 1.4091 1.4047 1.3953 1.0877 1.3968 1.0885 1.3992 1.0897 1.3981 1.0897 1.0875 1.0957 1.0956 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 3 3 11 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 2 1 1 1 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 5 15 15 11 19 19 6 7 7 8 13 13 9 14 14 10 16 16 10 17 17 9 18 18 2 4 4 20 21 22 21 22 22 115.0566 113.5297 110.9508 110.9152 119.7096 112.1701 119.6805 117.2897 121.981 120.4025 119.3636 120.7901 119.8454 119.3329 120.5861 120.0806 120.5077 119.5933 119.8981 120.5986 119.5142 119.8872 119.7879 120.0741 120.1378 124.9109 107.9645 127.1034 102.0978 110.3122 108.8573 112.1254 112.0698 110.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 12 12 11 11 11 5 5 15 15 4 4 15 15 3 3 19 19 3 3 7 7 3 3 6 6 5 5 13 13 5 5 14 14 6 6 16 16 7 7 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 12 12 12 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 4 20 21 22 11 19 11 19 6 7 6 7 1 2 1 2 8 13 8 13 9 14 9 14 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 18 -7.0244 171.4004 168.9107 49.5655 -72.4515 101.5983 -110.3924 -24.1086 123.9007 -154.8939 31.6503 -29.168 157.3762 164.9718 -16.6478 19.3534 -162.2662 -172.5698 7.0925 0.9947 -179.343 172.6894 -7.5295 -0.5665 179.2145 -0.7727 179.5863 179.5617 -0.0793 -0.0884 179.9432 -179.8706 0.161 0.1275 -179.6967 179.7674 -0.0568 0.3096 -179.8664 -179.7221 0.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3947 LenP2D= 13687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.98D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00411 0.00552 0.01028 0.01420 0.01598 0.01861 0.01960 0.02014 0.02060 0.02090 0.02105 0.02109 0.02123 0.02128 0.02275 0.07073 0.10109 0.10554 0.14869 0.15620 0.15897 0.15991 0.16000 0.16003 0.16005 0.16045 0.16096 0.16624 0.21865 0.21983 0.22016 0.22536 0.23317 0.24284 0.24763 0.25475 0.27541 0.34164 0.34209 0.34465 0.34845 0.34889 0.35012 0.35102 0.35680 0.36356 0.39729 0.40839 0.41547 0.41721 0.42625 0.43126 0.43904 0.44989 0.45830 0.45970 0.50195 0.52562 0.84181 RFO step: Lambda=-7.24581424D-09. 1 2 0.00036082 0.00000012 0.00000016 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.65608 2.79384 2.36531 2.62936 2.68492 1.93284 2.63192 1.93023 2.68577 2.68114 2.66318 2.07374 2.66770 2.06847 2.67501 2.07116 2.67133 2.07144 2.06895 2.07706 2.08490 2.08413 2.00078 2.10925 2.00753 2.05004 2.12801 2.07223 2.08284 2.06903 2.12585 2.08743 2.09449 2.09247 2.09622 2.08949 2.09263 2.10100 2.10634 2.08184 2.09500 2.11124 2.07918 2.09276 2.07737 2.10230 2.10351 2.18947 1.88481 2.20867 1.82802 1.92718 1.92740 1.93665 1.93838 1.90551 0.01692 -3.10243 -3.11066 1.08659 -1.02257 1.47450 -1.68320 -1.15470 1.97079 -2.94847 0.23827 -0.33122 2.85551 -3.10783 0.05632 0.04996 -3.06908 -3.09982 0.04450 -0.00235 -3.14121 3.09713 -0.05588 0.00114 3.13132 0.00329 -3.13665 -3.14104 0.00220 -0.00086 3.13684 -3.13098 0.00672 -0.00297 -3.14084 3.13696 -0.00091 0.00175 3.13962 -3.13592 0.00195 0.00000 -0.00001 0.00002 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00002 0.00000 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00007 0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00016 0.00024 -0.00010 -0.00009 -0.00010 -0.00035 0.00055 -0.00029 0.00061 -0.00018 -0.00026 -0.00027 -0.00035 0.00043 0.00052 -0.00048 -0.00039 -0.00010 -0.00012 -0.00002 -0.00004 0.00007 0.00006 -0.00001 -0.00002 0.00004 0.00001 0.00006 0.00003 0.00002 0.00002 0.00003 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00011 0.00000 0.00001 -0.00006 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00004 -0.00005 -0.00003 -0.00004 0.00008 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00009 0.00009 0.00005 0.00003 0.00005 -0.00014 0.00006 0.00020 0.00041 0.00020 0.00035 -0.00015 0.00001 0.00015 0.00015 -0.00006 -0.00006 0.00016 0.00019 0.00000 0.00003 -0.00014 -0.00016 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00006 -0.00002 -0.00004 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 0.00007 0.00004 0.00003 0.00000 -0.00004 -0.00003 0.00003 0.00013 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00011 -0.00003 -0.00002 -0.00003 0.00006 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00003 0.00004 -0.00007 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00024 0.00033 -0.00005 -0.00006 -0.00005 -0.00050 0.00061 -0.00009 0.00102 0.00002 0.00010 -0.00042 -0.00034 0.00058 0.00067 -0.00053 -0.00045 0.00006 0.00007 -0.00002 -0.00001 -0.00007 -0.00010 0.00001 -0.00001 0.00005 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00003 -0.00008 -0.00003 -0.00004 0.00001 0.00008 0.00003 0.00003 -0.00001 2.65604 2.79381 2.36534 2.62949 2.68495 1.93285 2.63191 1.93022 2.68578 2.68111 2.66317 2.07374 2.66772 2.06848 2.67503 2.07116 2.67132 2.07144 2.06895 2.07707 2.08490 2.08413 2.00080 2.10920 2.00742 2.05001 2.12799 2.07220 2.08289 2.06902 2.12583 2.08746 2.09449 2.09246 2.09624 2.08948 2.09269 2.10096 2.10633 2.08186 2.09499 2.11123 2.07916 2.09278 2.07738 2.10228 2.10352 2.18951 1.88484 2.20859 1.82805 1.92716 1.92737 1.93665 1.93838 1.90552 0.01716 -3.10210 -3.11071 1.08654 -1.02262 1.47400 -1.68258 -1.15479 1.97181 -2.94845 0.23836 -0.33164 2.85517 -3.10724 0.05698 0.04943 -3.06952 -3.09976 0.04457 -0.00237 -3.14122 3.09706 -0.05597 0.00115 3.13130 0.00334 -3.13665 -3.14100 0.00220 -0.00090 3.13684 -3.13100 0.00675 -0.00305 -3.14088 3.13693 -0.00091 0.00183 3.13965 -3.13589 0.00194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000006 0.001059 0.000361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.592437e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 12 11 12 11 4 5 15 11 19 6 7 8 13 9 14 10 16 10 17 18 20 21 22 1.4055 1.4784 1.2517 1.3914 1.4208 1.0228 1.3927 1.0214 1.4212 1.4188 1.4093 1.0974 1.4117 1.0946 1.4156 1.096 1.4136 1.0962 1.0948 1.0991 1.1033 1.1029 -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 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 11 4 4 5 3 3 11 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 2 1 1 1 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 5 15 15 11 19 19 6 7 7 8 13 13 9 14 14 10 16 16 10 17 17 9 18 18 2 4 4 20 21 22 21 22 22 114.6364 120.851 115.023 117.4587 121.9259 118.73 119.3377 118.5467 121.8021 119.6011 120.0056 119.89 120.1043 119.7191 119.8991 120.3786 120.6844 119.2807 120.0348 120.965 119.1281 119.9065 119.0245 120.4526 120.5225 125.4476 107.9915 126.5473 104.738 110.4191 110.4317 110.9621 111.0612 109.1774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 11 11 11 5 5 15 15 4 4 15 15 3 3 19 19 3 3 7 7 3 3 6 6 5 5 13 13 5 5 14 14 6 6 16 16 7 7 17 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 11 11 12 12 12 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 4 20 21 22 11 19 11 19 6 7 6 7 1 2 1 2 8 13 8 13 9 14 9 14 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 0.9695 -177.7562 -178.2277 62.2572 -58.5888 84.4825 -96.4401 -66.1596 112.9178 -168.9347 13.6516 -18.9775 163.6088 -178.0654 3.2268 2.8626 -175.8452 -177.6067 2.5497 -0.1345 -179.9782 177.4525 -3.2015 0.0654 179.4114 0.1884 -179.7171 -179.9683 0.1262 -0.0493 179.7279 -179.3921 0.3851 -0.17 -179.957 179.7348 -0.0522 0.1004 179.8872 -179.6752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:12,10,8,9,6,7,5,11,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s8s9;s1s2s4;s1;s6;s7;s3;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301370 0.000000 3.580424 2.871857 0.000000 2.256594 2.346611 1.419549 0.000000 4.508306 3.581256 1.454084 2.403662 0.000000 5.684348 4.315242 2.445134 3.650460 1.409080 0.000000 4.728574 4.262764 2.500247 2.849121 1.404715 2.441746 0.000000 6.800341 5.455756 3.725887 4.806587 2.420829 1.395275 2.804223 0.000000 6.029766 5.411135 3.762699 4.235462 2.417972 2.802095 1.396778 2.419930 0.000000 6.952696 5.927898 4.244233 5.046329 2.796663 2.426248 2.427697 1.399194 1.398094 0.000000 1.382402 1.211644 2.444689 1.407471 3.347262 4.399864 3.833120 5.562680 5.127965 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0.10746 0.12096 -0.08469 -0.02943 0.15764 -0.34655 -0.00442 0.07311 0.03217 -0.08683 -0.00692 0.08565 0.01007 -0.03035 -0.22246 -0.22528 -0.03453 -0.04923 -0.02222 -0.02706 -0.00902 -0.05747 -0.04193 0.14143 -0.11347 -0.70987 -0.02761 0.30453 -0.00340 -0.93097 -0.40639 -0.90595 -0.52881 -0.19750 -0.15679 0.00988 0.03722 -0.26009 -0.58107 0.42513 -0.11636 2.16391 -0.03282 -0.22819 0.01546 0.07648 0.13022 0.01293 -0.10146 -0.12789 0.03290 0.23569 0.33988 -0.00432 0.01524 -0.16999 0.00857 0.00627 0.00233 -0.00414 -0.00139 -0.01593 0.00732 0.05141 -0.00182 -0.00006 0.00003 -0.00012 -0.00002 -0.00019 -0.00053 -0.00005 -0.00003 -0.00005 -0.00004 -0.00002 -0.00002 0.00938 0.01532 -0.00162 0.01068 0.01830 -0.03334 0.06332 0.07531 0.05984 -0.03810 0.00356 -0.09227 -0.01244 -0.04054 -0.12213 -0.06974 0.04444 -0.03566 -0.08825 -0.00982 0.04705 0.14825 -0.02332 -0.05965 0.00360 -0.00837 -0.02330 0.11986 0.01470 -0.04933 -0.01213 0.01277 -0.00074 -0.01760 -0.03508 -0.01618 0.00593 -0.02340 0.02174 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0.03688 -0.02594 -0.05778 0.00032 0.03042 0.09721 -0.01610 -0.07250 -0.00071 -0.00960 -0.02222 0.13100 0.00883 -0.06639 -0.01707 0.02433 -0.00458 -0.08249 -0.16157 -0.17784 0.21623 -0.10327 0.57227 -1.13298 0.03941 -0.23036 0.02602 -0.07758 0.09490 0.12779 -0.33600 1.80507 -0.59878 -0.03272 0.04164 0.20877 0.30339 -0.13990 -0.32889 -0.17785 0.09834 0.02923 0.20575 -0.07610 -0.13310 -0.01763 -0.05047 -0.03090 0.06215 -0.05542 -0.03631 0.17881 -0.36127 -0.04083 0.14449 -0.02037 -0.08939 0.02792 0.18186 -0.05701 -0.14655 -0.25725 -0.12448 -0.16603 0.02188 -0.01227 -0.06584 -0.10100 -0.10601 -0.26578 0.20596 -0.19067 -0.37309 -0.16820 0.23916 -0.25835 -0.22160 -0.06922 -1.35306 -0.88449 -0.18703 0.06266 0.20475 0.14320 -0.04878 -0.05994 -0.89099 0.38741 -0.65324 -1.89265 -0.11153 0.23892 0.05845 -0.04969 0.07568 -0.04823 -0.14061 -0.03689 0.39590 0.46777 -0.00669 0.00977 -0.17931 0.00455 0.00780 -0.00019 -0.00273 -0.00146 -0.01266 0.00588 0.05813 -0.00174 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13232 0.85940 0.94719 0.87066 1.01667 1.21341 1.21580 0.19320 0.41434 0.42068 1.13245 0.85925 0.97278 0.82929 1.26531 1.06570 1.08435 0.42666 0.25053 0.34863 1.15942 0.83083 0.84118 0.81970 0.87197 0.97434 1.16577 0.11814 0.15936 0.43519 1.15921 0.83113 0.83041 0.72626 0.93869 1.02965 1.10813 0.17261 0.23444 0.34441 1.17445 0.81402 0.77290 0.32401 0.83375 0.93075 0.79541 -0.04238 -0.09797 0.05738 1.17431 0.81413 0.74824 0.53307 0.89633 0.91056 0.83945 0.11083 0.16462 0.24053 1.17431 0.81414 0.75069 0.50817 0.91335 0.89893 0.83236 0.12197 0.13233 0.18630 1.17440 0.81414 0.75774 0.50034 0.90072 0.91436 0.80280 0.09450 0.08357 0.16252 1.17440 0.81413 0.75703 0.50578 0.89126 0.91900 0.80690 -0.00079 0.13561 0.20374 1.17436 0.81419 0.75317 0.50932 0.91105 0.89543 0.82341 0.15706 0.01004 0.21346 1.17446 0.81441 0.80362 0.11804 0.82937 0.84725 0.82304 0.09118 0.11594 0.12217 1.17434 0.81432 0.75388 0.66535 0.78883 0.97402 0.88202 0.11910 0.18094 0.14469 0.51874 0.25306 0.51608 0.23398 0.49214 0.21422 0.51921 0.25317 0.51919 0.25379 0.51958 0.24988 0.48749 0.18068 0.51496 0.25219 0.51196 0.24207 0.51500 0.24553 1.5020 -0.8602 0.5444 1.8144 -57.1866 -67.3202 -70.8573 -4.3119 2.1563 4.2970 7.9347 -2.1988 -5.7359 -4.3119 2.1563 4.2970 47.2064 11.0549 -12.1008 -14.5510 6.4095 -29.6586 9.0717 1.7794 2.4719 -3.1691 -2542.2309 -372.3637 -296.0076 -48.9392 -62.5167 -16.2002 -16.5192 -63.7522 -34.8978 -554.9169 -539.1703 -100.1475 18.6603 -6.6531 -2.0559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,10,8,9,6,7,5,11,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s8s9;s1s2s4;s1;s6;s7;s3;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362799 0.000000 3.592290 2.879903 0.000000 2.263751 2.362754 1.391397 0.000000 4.438848 3.511874 1.420799 2.445852 0.000000 5.748166 4.455730 2.443067 3.718668 1.421250 0.000000 4.433550 3.911923 2.481187 2.896113 1.418799 2.454596 0.000000 6.791083 5.494158 3.736130 4.892484 2.451398 1.409293 2.826875 0.000000 5.729980 5.066895 3.760434 4.304897 2.447795 2.820693 1.411684 2.437994 0.000000 6.796811 5.766365 4.262133 5.141338 2.842442 2.454783 2.458583 1.415553 1.413607 0.000000 1.405537 1.251671 2.434197 1.392749 3.281387 4.485836 3.555698 5.584218 4.874389 5.758644 0.000000 1.478436 2.766881 4.845509 3.623615 5.609426 6.844084 5.546700 7.827536 6.731854 7.791644 2.427708 0.000000 6.118704 4.679427 2.664089 4.038638 2.186011 1.097377 3.449291 2.177554 3.918069 3.447930 4.797838 7.193763 0.000000 3.698183 3.712331 2.726117 2.580442 2.181598 3.447118 1.094587 3.921423 2.180329 3.449631 3.118989 4.815944 4.354672 0.000000 4.051654 2.988587 1.022816 2.045988 2.098811 2.617736 3.368631 4.017247 4.538904 4.810809 2.815501 5.181212 2.410619 3.712765 0.000000 7.785956 6.339506 4.608689 5.849613 3.440437 2.167541 3.922855 1.096009 3.434572 2.181311 6.527950 8.793631 2.495766 5.017390 4.715456 0.000000 6.078905 5.670398 4.644757 4.959523 3.436568 3.916829 2.168152 3.434164 1.096160 2.178304 5.421444 6.993328 5.014205 2.498842 5.495480 4.345163 0.000000 7.791134 6.753209 5.356887 6.214413 3.937281 3.446952 3.450566 2.184818 2.183807 1.094841 6.788934 8.733141 4.352075 4.354052 5.888357 2.519033 2.516192 0.000000 2.370390 3.248389 2.084617 1.021434 3.058165 4.357872 3.299921 5.477942 4.686169 5.625370 2.092153 3.845010 4.706520 2.792147 2.768947 6.455917 5.229629 6.674010 0.000000 2.054425 3.832491 5.637757 4.317743 6.414850 7.717120 6.233925 8.682805 7.406411 8.559084 3.312266 1.099132 8.105657 5.381661 6.039855 9.684370 7.562954 9.482550 4.303777 0.000000 2.130998 2.781915 5.084408 3.978853 5.986916 7.106482 6.153995 8.180587 7.375372 8.311927 2.733196 1.103281 7.300900 5.554540 5.205152 9.077204 7.751291 9.283646 4.307743 1.814655 0.000000 2.130846 2.721316 5.068415 3.986142 5.584278 6.767672 5.369034 7.605258 6.402527 7.457721 2.706169 1.102873 7.210051 4.670700 5.458713 8.563238 6.580928 8.325824 4.357513 1.815397 1.798047 0.000000 2.3893020 0.4362889 0.4102907 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3967 LenP2D= 13717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.40D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.807049403912 -569.745411998130 0.061637405782 -569.976059974072 -0.230647975942 -569.982480555486 -0.006420581413 -570.024431718147 -0.041951162661 -570.049783845952 -0.025352127805 -570.050302536763 -0.000518690811 -570.050379838517 -0.000077301754 -570.050383868535 -0.000004030019 -570.050398734184 -0.000014865649 -570.050398210142 0.000000524042 -570.050399103878 -0.000000893735 -570.050399117114 -0.000000013237 -570.050399148572 -0.000000031458 -570.050399150097 -0.000000001525 -570.050399150118 -0.000000000021 -570.050399150126 -0.000000000008 -570.050399150 17 5.677982893255e+02 -2.657772768637e+03 8.567573279043e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.90913356e-01 -3.38432589e-01 2.14196592e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001463416 -0.012106533 0.009635369 -0.008624951 0.057388458 -0.027028046 -0.006993020 0.008143558 -0.020847044 0.008852765 0.001748490 0.014980241 0.009370763 0.007819542 0.016428375 0.001420642 0.000509412 0.002095109 0.007402002 -0.004451770 0.002043288 -0.006499729 0.008063470 -0.001004043 -0.001451918 -0.007162602 -0.005021255 -0.010538352 -0.002198981 -0.005585514 -0.010675887 -0.055734512 0.028110669 0.005334425 -0.004578927 0.003895124 0.002112024 0.004935598 0.003502485 0.003561146 -0.001563840 0.000995122 -0.000696553 -0.007698635 0.002811602 -0.002724676 0.003207319 -0.000388042 -0.000464988 -0.003708302 -0.001893056 -0.004697432 -0.000852506 -0.002469969 0.005474601 0.002054070 -0.007494083 0.006078959 0.001254559 -0.004360586 0.002821762 0.004097171 -0.001697581 0.002401835 0.000834962 -0.006708165 0.057388458 0.012628196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -570.060427229756 -570.060443470747 -0.000016240991 -570.060443352783 0.000000117964 -570.060443513167 -0.000000160384 -570.060443519636 -0.000000006469 -570.060443522549 -0.000000002913 -570.060443522659 -0.000000000110 -570.060443522655 0.000000000004 -570.060443522679 -0.000000000024 -570.060443523 9 5.673396017250e+02 -2.654845533864e+03 8.556156550622e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807946 -18.754343 -14.065545 -14.051128 -10.051485 -9.953582 -9.948318 -9.902721 -9.901896 -9.901113 -9.898316 -9.893819 -1.016896 -0.941744 -0.924517 -0.793949 -0.750213 -0.673321 -0.670351 -0.642463 -0.570360 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22.344935 22.499248 22.544854 22.561371 22.639564 22.676358 22.774405 31.425197 31.512046 41.498156 41.526410 29.116701 29.117574 22.047260 22.047946 15.959450 15.958789 15.957015 15.956367 15.956265 15.955273 15.955240 15.956369 2.392521 2.419582 2.486230 1.809892 1.689933 1.655053 1.642502 1.739611 1.681384 1.511722 1.550160 1.604980 1.307605 1.715165 1.318964 1.331591 1.854500 1.375230 1.407740 1.891482 1.207796 1.370719 1.104969 2.112941 1.404600 1.366306 1.353680 2.302439 1.969415 2.442646 1.131263 1.532933 1.386060 1.637312 2.299931 2.193276 1.555712 1.488332 1.356705 1.341985 1.664364 2.138101 1.163695 1.615682 1.446437 1.366965 1.768560 1.121231 1.373553 1.784335 1.111863 1.015840 1.700082 1.358825 1.180931 1.575128 1.765350 2.347731 1.626507 1.311082 1.268129 1.454122 2.069289 1.494841 2.045503 1.842638 1.578971 1.658413 1.919263 1.811519 1.683999 1.714536 2.395291 2.186504 1.973931 1.952867 1.737824 2.365809 2.797000 2.332472 2.203730 2.263953 2.096672 3.294210 2.176981 1.932207 2.203700 2.719911 2.744475 2.487074 2.654225 2.658905 2.744233 2.785844 3.024599 2.792182 2.865239 2.911593 2.899038 2.927987 2.911276 2.878840 2.536360 2.604583 2.784930 2.688669 2.660299 2.720181 2.905106 2.757755 2.692249 3.537597 3.192551 3.717291 5.010231 5.304122 57.409940 57.396530 57.391276 57.408342 57.405817 57.392088 57.395921 57.380967 80.086591 80.054510 105.847491 105.845693 5.673396017250D+02 PT1196.900S 2018-02-12T19:07:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C H H H H H H H H H H -0.283673 -0.234962 -0.375900 -0.374946 0.437680 -0.432064 -0.332555 -0.205103 -0.207049 -0.261490 0.260513 -0.497505 0.228196 0.249933 0.293633 0.227613 0.227019 0.230540 0.331830 0.232852 0.245968 0.239468 0.00000 -9.95358 -9.94832 -9.90272 -9.90190 -9.90111 -9.89832 -9.89382 -1.01690 -0.94174 -0.92452 -0.79395 -0.75021 -0.67332 -0.67035 -0.64246 -0.57036 -0.55265 -0.54199 -0.50545 -0.48527 -0.47902 -0.43326 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80795 -18.75434 -14.06555 -14.05113 -10.05148 -9.95358 -9.94832 -9.90272 -9.90190 -9.90111 -9.89832 -9.89382 -1.01690 -0.94174 -0.92452 -0.79395 -0.75021 -0.67332 -0.67035 -0.64246 -0.57036 -0.55265 -0.54199 -0.50545 -0.48527 -0.47902 -0.43326 -0.42627 -0.40431 -0.38824 -0.38712 -0.38284 -0.37094 -0.36434 -0.33594 -0.31560 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13237 0.85936 0.94871 0.88428 1.02433 1.19528 1.20322 0.22505 0.41412 0.41471 1.13253 0.85917 0.97691 0.84423 1.23969 1.05462 1.08664 0.43264 0.29907 0.32742 1.15910 0.83122 0.81537 0.75329 0.88810 1.01138 1.19415 0.13776 0.19095 0.40948 1.15907 0.83134 0.81816 0.69820 0.94690 1.08157 1.08639 0.18351 0.28256 0.29353 1.17445 0.81408 0.77320 0.30867 0.84200 0.90889 0.80664 -0.06538 -0.08456 0.05043 1.17432 0.81418 0.74609 0.53888 0.88946 0.89073 0.85286 0.10190 0.17862 0.23341 1.17432 0.81417 0.74807 0.51904 0.91802 0.87797 0.83714 0.14063 0.13541 0.18630 1.17443 0.81417 0.75759 0.51201 0.90304 0.88618 0.81003 0.10571 0.09221 0.13875 1.17443 0.81415 0.75698 0.51974 0.88937 0.89301 0.81598 -0.01061 0.15446 0.19801 1.17439 0.81422 0.75162 0.52183 0.90684 0.87357 0.83300 0.13887 0.04916 0.20353 1.17455 0.81439 0.80558 0.13154 0.81486 0.81949 0.82731 0.08853 0.11894 0.10571 1.17437 0.81435 0.75180 0.66928 0.79113 0.97485 0.86172 0.11846 0.19596 0.14145 0.51487 0.26641 0.51423 0.24688 0.49495 0.20055 0.51638 0.26170 0.51637 0.26274 0.51592 0.25775 0.48740 0.17428 0.51330 0.25421 0.51063 0.24931 0.51006 0.24477 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C H H H H H H H H H H -0.301441 -0.252928 -0.390803 -0.381244 0.471587 -0.420453 -0.351086 -0.194124 -0.205524 -0.267028 0.299107 -0.493365 0.218725 0.238884 0.304504 0.221917 0.220892 0.226332 0.338320 0.232493 0.240063 0.245172 0.00000 5.59824388e-01 -3.62283195e-01 5.34333594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4229 -0.9208 1.3581 2.1719 -58.0604 -67.8223 -69.1202 -5.5830 1.5796 6.5219 6.9405 -2.8213 -4.1192 -5.5830 1.5796 6.5219 45.4400 10.7698 -5.2952 -10.0138 2.8775 -29.2330 6.3250 0.4071 3.7820 -2.6049 -2454.1274 -354.8759 -336.0982 -40.2813 -70.1583 16.7567 -29.4541 -47.1480 -50.9816 -534.8861 -534.6431 -99.4205 23.5745 -7.1716 9.5229 0 -570.0604435 2.901E-9 1.184E-5 5.1601224,-2.0975882,-3.0625342,-4.1508423,1.1743838,4.8488397 C01 [X(C8H10N2O2)] 0.5598244 -0.3622832 0.5343336 @ 0.000008068 0.000001381 -0.000012717 -0.000005803 0.000017992 -0.000010962 -0.000047834 0.000010769 0.000011750 0.000060860 -0.000003635 0.000001619 -0.000007154 -0.000000910 -0.000014331 -0.000004482 -0.000000752 0.000001057 0.000009509 0.000007818 0.000014649 0.000002918 0.000006730 0.000000475 -0.000005602 0.000000970 -0.000008080 0.000002677 -0.000006508 0.000001609 -0.000001908 -0.000027111 0.000014645 -0.000009641 -0.000000037 0.000012308 0.000001859 0.000000935 -0.000002461 0.000000450 -0.000003248 -0.000003302 0.000002700 0.000003190 -0.000003351 -0.000000564 -0.000000553 -0.000002725 0.000002083 0.000000035 0.000000065 -0.000000977 0.000000761 -0.000000499 -0.000009326 -0.000004267 -0.000004773 0.000003519 -0.000002884 0.000001362 -0.000000020 0.000000872 0.000002313 -0.000001333 -0.000001548 0.000001349 156.09779999999995 AuxInfo=1/0/N:12,10,8,9,6,7,5,11,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s8s9;s1s2s4;s1;s6;s7;s3;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000255996 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,5,11,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s8s9;s1s2s4;s1;s6;s7;s3;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7310.inp" -scrdir="/scratch/" chk=000255996-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 000255996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000100 0.000032 0.040516 0.008709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.018111e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.8298589540 140 328 140 44 44 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,10,8,9,6,7,5,11,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s8s9;s1s2s4;s1;s6;s7;s3;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362799 0.000000 3.592291 2.879903 0.000000 2.263751 2.362754 1.391398 0.000000 4.438848 3.511874 1.420799 2.445852 0.000000 5.748166 4.455730 2.443066 3.718668 1.421249 0.000000 4.433549 3.911922 2.481187 2.896113 1.418799 2.454596 0.000000 6.791083 5.494158 3.736129 4.892484 2.451398 1.409293 2.826875 0.000000 5.729980 5.066895 3.760434 4.304897 2.447795 2.820693 1.411684 2.437994 0.000000 6.796811 5.766365 4.262132 5.141338 2.842442 2.454783 2.458583 1.415553 1.413606 0.000000 1.405537 1.251670 2.434197 1.392749 3.281387 4.485836 3.555698 5.584218 4.874389 5.758644 0.000000 1.478435 2.766881 4.845509 3.623615 5.609425 6.844084 5.546699 7.827535 6.731854 7.791643 2.427708 0.000000 6.118703 4.679426 2.664088 4.038638 2.186010 1.097377 3.449290 2.177554 3.918068 3.447931 4.797837 7.193763 0.000000 3.698182 3.712331 2.726117 2.580441 2.181599 3.447118 1.094588 3.921424 2.180329 3.449631 3.118989 4.815943 4.354673 0.000000 4.051653 2.988586 1.022816 2.045988 2.098810 2.617736 3.368631 4.017247 4.538904 4.810809 2.815501 5.181211 2.410619 3.712765 0.000000 7.785956 6.339506 4.608688 5.849613 3.440437 2.167541 3.922855 1.096009 3.434572 2.181311 6.527950 8.793630 2.495766 5.017391 4.715456 0.000000 6.078904 5.670397 4.644757 4.959523 3.436569 3.916829 2.168152 3.434164 1.096160 2.178305 5.421444 6.993327 5.014205 2.498842 5.495480 4.345164 0.000000 7.791134 6.753209 5.356887 6.214413 3.937281 3.446952 3.450566 2.184819 2.183807 1.094841 6.788934 8.733140 4.352076 4.354052 5.888358 2.519033 2.516192 0.000000 2.370391 3.248389 2.084617 1.021434 3.058165 4.357872 3.299921 5.477942 4.686169 5.625370 2.092153 3.845010 4.706519 2.792147 2.768946 6.455916 5.229629 6.674010 0.000000 2.054425 3.832492 5.637757 4.317743 6.414850 7.717120 6.233925 8.682805 7.406411 8.559084 3.312266 1.099132 8.105657 5.381661 6.039854 9.684370 7.562954 9.482550 4.303777 0.000000 2.130998 2.781916 5.084408 3.978853 5.986916 7.106482 6.153995 8.180587 7.375373 8.311927 2.733196 1.103282 7.300900 5.554540 5.205152 9.077204 7.751291 9.283646 4.307744 1.814655 0.000000 2.130845 2.721316 5.068415 3.986141 5.584278 6.767672 5.369034 7.605258 6.402528 7.457721 2.706169 1.102873 7.210050 4.670700 5.458712 8.563238 6.580927 8.325824 4.357513 1.815397 1.798047 0.000000 C8H10N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,10,8,9,6,7,5,11,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s8s9;s1s2s4;s1;s6;s7;s3;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3893023 0.4362890 0.4102907 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= 4278 NPrTT= 22018 LenC2= 3967 LenP2D= 13717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.40D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.810953256886 -569.687624685225 0.123328571661 -569.977991460333 -0.290366775108 -570.009685445493 -0.031693985160 -570.046064928626 -0.036379483133 -570.059634900183 -0.013569971558 -570.060358561171 -0.000723660988 -570.060414855133 -0.000056293962 -570.060420792270 -0.000005937137 -570.060423242865 -0.000002450595 -570.060422412111 0.000000830754 -570.060423502508 -0.000001090397 -570.060423503179 -0.000000000672 -570.060423518944 -0.000000015764 -570.060423520567 -0.000000001624 -570.060423520594 -0.000000000027 -570.060423520602 -0.000000000007 -570.060423521 17 5.673396573877e+02 -2.654845547698e+03 8.556156078359e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121560. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 2.29D+02 8.88D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 5.80D+01 2.90D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 3.21D-01 8.37D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 5.98D-05 1.01D-03. 43 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 1.68D-08 1.99D-05. 5 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 1.96D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 5.31D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 314 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.002 -0.113 100.864 -13.288 -4.958 69.211 231.520 -4.313 199.653 -40.530 -15.382 133.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT641.700S 2018-02-12T19:10:30.000+01:00 -18.80796 -18.75434 -14.06555 -14.05111 -10.05149 -9.95358 -9.94832 -9.90272 -9.90190 -9.90111 -9.89832 -9.89382 -1.01690 -0.94175 -0.92452 -0.79395 -0.75021 -0.67332 -0.67035 -0.64246 -0.57036 -0.55265 -0.54199 -0.50545 -0.48526 -0.47902 -0.43326 -0.42628 -0.40432 -0.38824 -0.38712 -0.38284 -0.37094 -0.36435 -0.33594 -0.31561 -0.31363 -0.29878 -0.27187 -0.25596 -0.24023 -0.23635 -0.22090 -0.18053 -0.03319 -0.01964 -0.01544 0.02865 0.06241 0.07467 0.09825 0.10314 0.10894 0.12475 0.13821 0.14406 0.14903 0.16177 0.16557 0.17147 0.17871 0.21260 0.22127 0.22554 0.22847 0.23800 0.26783 0.26934 0.28076 0.28876 0.29218 0.30823 0.32381 0.33671 0.34337 0.35331 0.36123 0.37398 0.38221 0.38715 0.39778 0.40397 0.41096 0.42202 0.44212 0.45620 0.46954 0.47673 0.49025 0.49936 0.53314 0.56704 0.58714 0.59429 0.61485 0.63031 0.65379 0.66219 0.67917 0.70047 0.72139 0.77267 0.77858 0.80562 0.81797 0.83841 0.85202 0.86356 0.89588 0.91360 0.93718 0.96348 0.98407 1.02207 1.04280 1.04460 1.07068 1.08314 1.12878 1.15150 1.21663 1.25267 1.30640 1.35479 1.46745 1.49858 1.66123 1.67754 22.27901 22.34493 22.49925 22.54485 22.56137 22.63956 22.67636 22.77441 31.42520 31.51205 41.49815 41.52641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C H H H H H H H H H H -0.301418 -0.252924 -0.390830 -0.381223 0.471771 -0.420357 -0.351231 -0.194118 -0.205530 -0.267026 0.298999 -0.493360 0.218708 0.238895 0.304495 0.221909 0.220874 0.226320 0.338318 0.232496 0.240056 0.245174 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.301418 -0.252924 -0.086335 -0.042904 0.471771 -0.201648 -0.112336 0.027791 0.015344 -0.040706 0.298999 0.224367 0.00000 5.87698366e-01 -6.54350837e-02 -6.16878297e-01 1.45002000e+02 -1.13446052e-01 1.00863609e+02 -1.32880802e+01 -4.95767860e+00 6.92113573e+01 -7.6067 -0.0009 -0.0008 -0.0004 2.9782 6.1049 38.3909 44.8087 51.2332 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3677 44.7885 51.1531 74.2883 136.0477 178.0779 223.9446 254.5553 298.7460 344.9281 406.6754 407.9578 504.0963 532.7413 553.5873 613.2784 638.0059 662.2673 693.6877 707.3834 757.1630 819.2631 825.3434 886.3358 896.1769 959.7059 979.7497 981.1943 998.6496 1022.5085 1083.5516 1119.1130 1144.6665 1160.5997 1170.1625 1181.4077 1212.6286 1310.8818 1323.2685 1384.7978 1423.4811 1432.9988 1452.0214 1458.8047 1471.9548 1485.9947 1495.6262 1601.5414 1619.9405 1680.7635 3002.8415 3103.8676 3115.2642 3128.0076 3140.2833 3145.6528 3154.6543 3168.4489 3518.3814 3540.3192 4.8865 3.8953 1.4118 2.9713 3.4469 4.4628 3.5046 5.0437 2.6731 5.3702 2.7204 1.8866 2.9961 5.3889 1.2462 6.1987 4.4740 5.1946 1.9370 7.3012 1.7383 3.2970 1.4048 1.4795 7.7285 1.3652 1.3063 5.8110 7.2452 2.1464 1.5775 1.2535 1.9900 2.4828 1.0707 1.1261 2.6065 1.4518 2.7289 4.7271 1.1491 2.1560 1.0518 1.4793 1.1222 2.2453 1.6185 5.2651 6.2946 8.7557 1.0297 1.1048 1.0870 1.0862 1.0928 1.1045 1.0942 1.1010 1.0774 1.0781 0.0042 0.0046 0.0022 0.0097 0.0376 0.0834 0.1036 0.1926 0.1406 0.3764 0.2651 0.1850 0.4486 0.9011 0.2250 1.3736 1.0730 1.3424 0.5492 2.1526 0.5872 1.3038 0.5638 0.6848 3.6571 0.7409 0.7388 3.2962 4.2572 1.3222 1.0913 0.9250 1.5363 1.9704 0.8638 0.9260 2.2582 1.4699 2.8153 5.3409 1.3719 2.6085 1.3066 1.8548 1.4326 2.9212 2.1330 7.9567 9.7324 14.5732 5.4707 6.2708 6.2155 6.2615 6.3491 6.4392 6.4159 6.5124 7.8579 7.9617 0.7320 0.7072 0.6672 4.5133 5.5189 0.2149 5.7498 8.1121 21.1800 6.0460 5.2763 57.2978 10.4498 3.0846 204.9160 2.7505 43.3358 16.2862 39.4571 11.0530 80.9842 4.5718 2.5398 7.8486 4.9826 0.1688 0.8637 0.5473 45.6530 5.1175 8.6068 0.8514 234.8951 137.7649 13.7112 24.8184 108.1484 2.8543 12.0772 14.7905 1.9846 1.6631 14.5332 173.1661 17.8014 64.2828 48.0062 7.9591 114.5172 229.3690 42.5198 28.0699 12.2769 1.0235 26.6122 17.6404 31.3316 14.6527 19.9269 40.0895 8 8 7 7 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