Gaussian 09 GINC-KIMIK2079 CBGUSER 000259622 EM64L-G09RevD.01 20-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 148.07580000000002 0 1 AuxInfo=1/0/N:8,6,7,9,11,10,5,4,1,3,2/CRV:5.3,6.3,10.1,11.1/rA:23OO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s1s7;s2s4;s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s5;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5692.inp" -scrdir="/scratch/" chk=000259622.chk nprocshared=4 mem=3GB #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 000259622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 9 22 10 11 6 7 10 8 11 21 8 12 13 9 14 15 16 17 18 19 20 23 1.4302 0.9802 1.2181 1.2171 1.4803 1.4776 1.4035 1.4784 1.3994 1.0114 1.5447 1.1221 1.1098 1.5409 1.116 1.1131 1.1116 1.1216 1.1082 1.1032 1.1009 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 6 6 7 8 8 11 4 4 4 8 8 12 4 4 4 9 9 14 5 5 5 6 6 16 1 1 1 7 7 18 2 2 4 3 3 5 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 22 7 10 10 11 21 21 8 12 13 12 13 13 9 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 4 20 20 5 23 23 110.411 118.4175 120.4776 121.0604 121.1579 116.9686 121.792 110.6156 108.3343 110.0165 109.5829 111.1401 107.0441 112.0574 109.715 109.9997 108.896 109.8373 106.1563 110.3279 109.5397 109.0818 111.163 110.0583 106.5807 110.4983 102.8096 109.9107 111.011 112.5589 109.6194 120.4639 124.4359 115.0981 121.3393 124.38 114.2702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 22 22 22 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 11 11 11 21 21 21 8 8 21 21 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 18 19 8 12 13 8 12 13 9 14 15 9 14 15 2 20 2 20 6 16 17 6 16 17 3 23 3 23 5 16 17 5 16 17 5 16 17 1 18 19 1 18 19 1 18 19 74.0214 -167.4527 -50.7996 -73.8951 165.9783 49.2759 108.5058 -11.6208 -128.3231 -85.5445 153.3655 36.9434 92.04 -29.0501 -145.4721 2.478 -178.0222 -175.0569 4.4429 123.8425 -113.4735 2.8334 -52.9312 69.7528 -173.9403 3.0507 -178.0807 179.6675 -1.4639 -179.2583 59.0137 -58.8334 -59.8821 178.3899 60.5428 58.2242 -63.5038 178.6491 -75.9628 170.6371 47.3358 45.5985 -67.8015 168.8972 161.4569 48.0568 -75.2444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3809 LenP2D= 13225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.68D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00185 0.00224 0.00285 0.00329 0.00811 0.01030 0.01133 0.01672 0.01710 0.04059 0.04144 0.04250 0.05139 0.05311 0.05368 0.05470 0.05875 0.07741 0.07883 0.09157 0.09259 0.09472 0.11750 0.12469 0.12637 0.13047 0.13983 0.14971 0.15978 0.16075 0.17183 0.21390 0.21897 0.21971 0.22057 0.22363 0.23540 0.24543 0.24865 0.25275 0.28126 0.28761 0.31393 0.31843 0.32218 0.32401 0.32507 0.32662 0.32867 0.33362 0.33553 0.33799 0.34559 0.35042 0.35500 0.40339 0.45167 0.45772 0.47066 0.51324 0.81393 0.96096 RFO step: Lambda=-2.97452449D-09. 1 2 0.00102686 0.00000073 0.00000052 0.00000005 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 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.76551 1.87384 2.38243 2.37986 2.79119 2.79132 2.63309 2.77731 2.62204 1.93221 2.93581 2.08509 2.09354 2.91878 2.08888 2.09363 2.09395 2.08379 2.08386 2.10020 2.10500 2.10612 1.90358 2.08649 2.08589 2.11065 2.14559 2.07606 2.06145 1.95162 1.88470 1.90318 1.90338 1.92421 1.89556 1.96835 1.89136 1.91780 1.89228 1.91305 1.87857 1.94780 1.91868 1.86780 1.92359 1.91536 1.88893 1.95416 1.83280 1.94154 1.91124 1.92978 1.89075 2.17723 2.14985 1.95611 2.17924 2.14998 1.95396 1.08345 -3.12723 -1.08561 -1.43899 2.75013 0.69347 1.68346 -0.41061 -2.46726 -1.38532 2.80287 0.75464 1.77569 -0.31930 -2.36753 0.04961 -3.09404 -3.11140 0.02814 2.03783 -2.10545 -0.05785 -1.11831 1.02159 3.06919 0.01125 -3.13165 -3.11591 0.02437 3.03796 0.90087 -1.17775 -1.16214 2.98396 0.90534 0.91759 -1.21950 2.98507 -1.15144 3.10628 1.02418 0.94303 -1.08244 3.11864 2.98913 0.96366 -1.11844 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00005 0.00004 -0.00004 -0.00003 0.00000 0.00003 0.00005 0.00002 -0.00006 0.00000 0.00010 -0.00007 -0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00004 -0.00003 0.00002 -0.00004 -0.00006 0.00006 0.00002 -0.00002 0.00002 0.00006 -0.00008 0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00006 -0.00008 0.00065 0.00072 0.00073 -0.00067 -0.00071 -0.00073 -0.00081 -0.00085 -0.00087 -0.00046 -0.00052 -0.00051 -0.00032 -0.00037 -0.00037 0.00006 0.00004 -0.00008 -0.00010 -0.00083 -0.00088 -0.00080 -0.00054 -0.00058 -0.00051 0.00006 0.00004 -0.00023 -0.00025 -0.00030 -0.00026 -0.00028 -0.00019 -0.00015 -0.00017 -0.00020 -0.00016 -0.00018 0.00001 -0.00002 -0.00001 0.00007 0.00004 0.00005 0.00007 0.00004 0.00005 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00005 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00005 0.00000 -0.00003 0.00003 0.00027 0.00026 0.00028 -0.00014 -0.00015 -0.00019 -0.00027 -0.00029 -0.00033 0.00002 0.00001 -0.00001 0.00015 0.00015 0.00012 0.00007 0.00004 -0.00007 -0.00009 -0.00009 -0.00011 -0.00010 0.00000 -0.00003 -0.00001 0.00004 0.00002 -0.00005 -0.00006 -0.00027 -0.00028 -0.00026 -0.00022 -0.00023 -0.00021 -0.00021 -0.00022 -0.00020 -0.00025 -0.00025 -0.00025 -0.00021 -0.00022 -0.00022 -0.00019 -0.00019 -0.00019 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00004 0.00000 0.00004 0.00006 0.00001 -0.00007 -0.00002 0.00014 -0.00010 -0.00002 -0.00003 0.00003 -0.00003 0.00008 -0.00008 0.00003 0.00000 0.00002 0.00004 -0.00001 0.00003 -0.00008 -0.00005 0.00006 -0.00003 0.00001 0.00004 0.00006 -0.00008 0.00000 -0.00004 0.00004 0.00000 0.00002 0.00003 -0.00005 0.00092 0.00098 0.00101 -0.00080 -0.00086 -0.00093 -0.00108 -0.00113 -0.00120 -0.00044 -0.00050 -0.00053 -0.00016 -0.00023 -0.00025 0.00013 0.00009 -0.00014 -0.00019 -0.00092 -0.00099 -0.00090 -0.00054 -0.00061 -0.00053 0.00010 0.00006 -0.00028 -0.00031 -0.00057 -0.00053 -0.00054 -0.00041 -0.00038 -0.00038 -0.00041 -0.00038 -0.00038 -0.00024 -0.00027 -0.00027 -0.00015 -0.00018 -0.00017 -0.00012 -0.00015 -0.00014 2.76552 1.87384 2.38244 2.37985 2.79119 2.79131 2.63306 2.77730 2.62204 1.93222 2.93584 2.08508 2.09354 2.91879 2.08888 2.09363 2.09394 2.08378 2.08386 2.10022 2.10502 2.10615 1.90359 2.08645 2.08588 2.11069 2.14565 2.07607 2.06138 1.95160 1.88484 1.90308 1.90336 1.92417 1.89559 1.96832 1.89144 1.91772 1.89231 1.91305 1.87859 1.94784 1.91867 1.86782 1.92351 1.91531 1.88899 1.95413 1.83281 1.94159 1.91130 1.92970 1.89076 2.17719 2.14989 1.95611 2.17926 2.15001 1.95391 1.08437 -3.12625 -1.08460 -1.43979 2.74926 0.69255 1.68239 -0.41174 -2.46846 -1.38576 2.80236 0.75411 1.77553 -0.31953 -2.36778 0.04974 -3.09395 -3.11155 0.02795 2.03691 -2.10644 -0.05876 -1.11886 1.02098 3.06866 0.01135 -3.13159 -3.11618 0.02406 3.03739 0.90034 -1.17828 -1.16255 2.98358 0.90496 0.91718 -1.21987 2.98469 -1.15168 3.10601 1.02391 0.94288 -1.08262 3.11847 2.98902 0.96351 -1.11858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.004877 0.001027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.480189e-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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 9 22 10 11 6 7 10 8 11 21 8 12 13 9 14 15 16 17 18 19 20 23 1.4634 0.9916 1.2607 1.2594 1.477 1.4771 1.3934 1.4697 1.3875 1.0225 1.5536 1.1034 1.1079 1.5446 1.1054 1.1079 1.1081 1.1027 1.1027 1.1114 1.1139 1.1145 -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 A35 A36 A37 9 6 6 7 8 8 11 4 4 4 8 8 12 4 4 4 9 9 14 5 5 5 6 6 16 1 1 1 7 7 18 2 2 4 3 3 5 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 22 7 10 10 11 21 21 8 12 13 12 13 13 9 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 4 20 20 5 23 23 109.0673 119.5469 119.5126 120.9312 122.9331 118.9495 118.1123 111.8198 107.9853 109.044 109.0555 110.2488 108.6077 112.7781 108.3669 109.8819 108.4199 109.61 107.6342 111.6007 109.9322 107.0169 110.2136 109.7422 108.2275 111.9652 105.0118 111.2423 109.506 110.5681 108.3322 124.7459 123.1772 112.0768 124.8612 123.185 111.9538 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 22 22 22 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 11 11 11 21 21 21 8 8 21 21 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 18 19 8 12 13 8 12 13 9 14 15 9 14 15 2 20 2 20 6 16 17 6 16 17 3 23 3 23 5 16 17 5 16 17 5 16 17 1 18 19 1 18 19 1 18 62.0774 -179.1771 -62.2009 -82.4479 157.5706 39.7332 96.4553 -23.5262 -141.3637 -79.3732 160.5925 43.2377 101.7396 -18.2947 -135.6495 2.8422 -177.2754 -178.2702 1.6122 116.7591 -120.6335 -3.3148 -64.0746 58.5328 175.8516 0.6446 -179.4305 -178.5284 1.3965 174.0622 51.6161 -67.4799 -66.5856 170.9682 51.8722 52.574 -69.8721 171.0319 -65.9724 177.9768 58.681 54.0314 -62.0194 178.6848 171.2646 55.2138 -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|-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 0 148.07580000000002 AuxInfo=1/0/N:8,6,7,9,11,10,5,4,1,3,2/CRV:5.3,6.3,10.1,11.1/rA:23OO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s1s7;s2s4;s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s5;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.352801 0.000000 7.989088 5.168448 0.000000 3.085849 2.277479 4.944427 0.000000 6.504989 4.742851 2.282823 3.786343 0.000000 4.173520 2.781515 3.979059 1.480345 2.481563 0.000000 2.442013 3.619300 5.869608 1.477553 4.522487 2.540947 0.000000 5.332340 3.751813 2.807046 2.487505 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0.01058 0.03061 0.02100 -0.09082 0.26018 -0.03525 -0.04309 0.00408 0.03003 0.03955 -0.01472 0.00378 0.02026 -0.04384 -0.00050 -0.00155 0.00000 0.00001 -0.00024 -0.00004 -0.00013 -0.00058 -0.00005 -0.00005 -0.00002 -0.00008 -0.00017 0.00301 0.03435 -0.00007 0.00260 0.01214 -0.02403 -0.02534 -0.07344 -0.01423 -0.09500 0.08585 0.16005 -0.01588 -0.04948 -0.09703 0.01536 0.04840 -0.08069 -0.00641 -0.04315 -0.03609 -0.06963 -0.01787 0.03824 0.01757 -0.01387 0.00267 -0.00420 0.00932 -0.02252 -0.14494 -0.03894 0.00602 0.00468 0.00959 -0.02018 -0.02769 -0.01208 0.05139 -0.07499 0.02201 -0.02566 -0.01616 -0.08458 -0.03402 -0.00738 0.00817 0.01426 0.02258 -0.01904 -0.00807 0.02664 -0.00981 0.00424 0.04345 -0.02842 0.02700 0.04259 -0.04092 -0.00021 0.01089 -0.01074 -0.12335 -0.02135 0.07874 0.00159 0.21540 -0.01400 -0.06940 -0.08107 -0.00913 -0.04362 0.03350 0.01842 -0.00978 -0.04107 0.02086 0.02966 0.01865 -0.02556 -0.01797 0.07824 0.00852 -0.03474 0.05240 -0.05413 -0.09941 -0.09595 -0.05271 -0.05976 0.15365 -0.34961 -0.23388 -0.04024 0.14033 0.01517 0.17575 0.16573 -0.86128 0.27800 -0.52197 0.15652 0.31564 -0.75471 -0.10064 -0.15975 0.00776 -0.05747 0.08147 0.29719 -0.09829 -0.04208 0.03126 -0.02207 -0.00005 0.00109 -0.00059 0.00052 0.00777 0.00055 -0.00079 0.01791 -0.00301 -0.00002 -0.00007 0.00073 0.00022 0.00007 0.00221 0.00031 0.00018 -0.00013 0.00054 0.00170 -0.00032 -0.00633 0.00080 -0.00358 0.00677 -0.00702 -0.00620 -0.00874 -0.00331 -0.02713 0.02593 0.06158 -0.01031 -0.02525 -0.04613 0.00772 0.02283 -0.03958 0.00023 -0.04468 -0.05857 -0.09481 -0.01988 0.05797 0.03046 -0.00881 0.01456 -0.00589 0.01124 -0.03928 -0.26137 -0.06932 0.02987 0.01336 0.07555 -0.04122 -0.21464 -0.14929 0.28463 -0.47700 0.15355 -0.14098 -0.06853 -0.78482 -0.31203 -0.01485 0.33416 0.40606 0.34895 -0.19446 -0.24550 0.02887 0.23811 -0.05216 0.51950 0.24891 0.06993 0.18538 -0.57799 -1.08668 -0.08693 -0.40221 -1.07379 -0.09522 0.94484 0.01234 2.36186 -0.30109 -0.34288 -0.26648 0.29101 -0.26942 -0.53860 -0.09768 -0.23987 0.63279 0.56862 -0.06723 -0.04320 0.40270 -0.18526 -0.46723 0.76288 -0.77154 -0.46257 -1.11917 -0.36247 -0.28084 0.33476 0.51321 -0.61484 0.82993 0.68069 -0.50758 -0.54465 0.59482 -1.13875 -0.61273 1.93194 -0.41207 1.25056 -0.38854 -0.61996 1.66553 0.10081 0.39770 0.07652 0.18818 -0.33893 -1.17429 0.41515 0.16563 -0.10707 0.06514 -0.00331 -0.03942 0.02638 0.00971 -0.00845 -0.01091 0.00554 -0.08619 0.01458 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 0.85954 0.94539 0.89106 1.13768 1.06227 1.25907 0.41184 0.27197 0.45370 1.13245 0.85926 0.97145 0.83972 1.13810 1.20989 1.05994 0.32958 0.34433 0.34067 1.13246 0.85927 0.97330 0.83899 1.30336 1.04535 1.05696 0.43819 0.28945 0.28803 1.15925 0.83112 0.82622 0.66360 1.00083 0.95857 1.10807 0.18197 0.04392 0.32570 1.15920 0.83123 0.83053 0.67379 0.95718 1.07920 1.06711 0.09821 0.31603 0.30934 1.17433 0.81425 0.73232 0.63781 0.80604 0.94395 0.88115 0.06587 0.18977 0.13098 1.17432 0.81424 0.73486 0.62415 0.87699 0.86837 0.89131 0.11061 0.16194 0.12171 1.17432 0.81431 0.73186 0.62779 0.79914 0.94475 0.88564 0.05085 0.21365 0.10893 1.17440 0.81429 0.74891 0.57889 0.82893 0.83577 0.93072 0.11156 0.11016 0.17751 1.17451 0.81427 0.79749 0.37508 0.88653 0.83938 0.80845 0.15065 0.08590 0.16104 1.17453 0.81434 0.80103 0.34919 0.89237 0.80238 0.83237 0.12893 0.12327 0.13111 0.49694 0.22655 0.51472 0.28665 0.50529 0.24932 0.51082 0.28729 0.51444 0.27089 0.49676 0.22547 0.51326 0.26341 0.51754 0.28470 0.51399 0.28936 0.50194 0.20742 0.49212 0.15703 0.51559 0.30166 -1.3678 5.6181 1.6308 6.0078 -82.7240 -69.3256 -63.8542 9.1688 10.3067 2.8694 -10.7561 2.6423 8.1137 9.1688 10.3067 2.8694 35.8953 12.0053 16.3350 1.1867 8.2570 41.9080 -8.8849 -5.0828 0.8234 4.9781 -3020.7276 -641.1106 -194.4873 131.4925 227.0486 -54.5392 30.6654 68.8614 7.6582 -464.9840 -457.0143 -121.8724 -9.8141 41.0409 -3.1955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:8,6,7,9,11,10,5,4,1,3,2/CRV:5.3,6.3,10.1,11.1/rA:23OO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s1s7;s2s4;s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s5;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.438534 0.000000 7.978645 4.975796 0.000000 3.047547 2.352295 5.059230 0.000000 6.385904 4.748253 2.347089 3.803089 0.000000 4.021705 2.851027 3.995206 1.477032 2.500929 0.000000 2.493646 3.680482 6.141850 1.477104 4.574185 2.552497 0.000000 5.326945 3.649371 2.913288 2.510178 1.469687 1.553565 3.314919 0.000000 1.463446 4.551147 7.204878 2.516761 5.390465 3.296016 1.544554 4.378348 0.000000 3.451967 1.260728 5.387051 1.393371 4.686859 2.480073 2.497826 3.384684 3.455515 0.000000 7.579679 5.249968 1.259368 4.848236 1.387522 3.574178 5.791959 2.510476 6.684041 5.472330 0.000000 4.452654 2.426265 3.804608 2.098930 2.801531 1.103382 3.424700 2.179522 4.032615 2.551232 3.536708 0.000000 3.828632 3.781300 4.636319 2.115850 2.713285 1.107856 2.695796 2.198241 2.956929 3.305451 3.942489 1.795799 0.000000 2.688767 3.826719 6.766988 2.105396 5.438535 3.437488 1.105387 4.068853 2.164829 2.570589 6.573000 4.201618 3.752261 0.000000 3.435325 4.396088 5.893381 2.126585 4.177684 2.730210 1.107903 3.012055 2.182136 3.301556 5.447667 3.778590 2.772677 1.786428 0.000000 5.312427 4.292485 3.672727 2.714430 2.120883 2.197950 3.018640 1.108070 4.175339 3.744628 3.232155 3.096061 2.607576 3.704872 2.386563 0.000000 5.850339 3.285510 2.433855 2.827204 2.079536 2.187882 3.823707 1.102693 5.064034 3.264329 2.549921 2.460757 3.101985 4.353726 3.645350 1.791124 0.000000 2.047851 5.542937 8.026703 3.455164 6.123506 4.243553 2.176947 5.133514 1.102732 4.379062 7.462391 5.069182 3.846376 2.504844 2.480159 4.728180 5.849760 0.000000 2.134339 4.822396 6.915144 2.783656 4.926732 3.042538 2.197033 4.176752 1.111380 3.900619 6.241349 3.740492 2.361594 3.095562 2.558141 4.087367 5.019731 1.795026 0.000000 3.270331 2.089796 6.361853 2.085426 5.649034 3.437760 2.582177 4.267407 3.487743 1.113917 6.479359 3.639448 4.149762 2.186018 3.479518 4.412166 4.135278 4.238272 4.204815 0.000000 6.419475 5.441185 3.232368 4.197642 1.022483 2.861979 4.754504 2.158753 5.331531 5.260361 2.075498 3.270097 2.658447 5.721914 4.275655 2.529672 3.004331 5.982834 4.704409 6.191793 0.000000 0.991592 3.714333 7.494610 2.726469 6.069583 3.613941 2.695671 5.043897 2.018179 2.915620 7.163138 3.821840 3.536922 2.985226 3.722661 5.230906 5.482648 2.882066 2.417050 2.913461 6.183973 0.000000 8.325486 6.236110 2.089169 5.764662 2.079334 4.397491 6.642243 3.452069 7.392305 6.466935 1.114512 4.332468 4.549895 7.495752 6.248206 4.084213 3.642883 8.139667 6.820952 7.493496 2.289906 7.919603 0.000000 1.9294200 0.4725750 0.4053619 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= 131 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3808 LenP2D= 13201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.36D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -570.026605681582 -569.801445059191 0.225160622391 -570.221670691915 -0.420225632724 -570.275772368310 -0.054101676396 -570.288460124315 -0.012687756004 -570.290576919702 -0.002116795388 -570.290928618468 -0.000351698766 -570.290954104721 -0.000025486253 -570.290956405909 -0.000002301188 -570.291040332200 -0.000083926290 -570.291040260841 0.000000071358 -570.291040480640 -0.000000219799 -570.291040494457 -0.000000013817 -570.291040524116 -0.000000029659 -570.291040524430 -0.000000000314 -570.291040524443 -0.000000000013 -570.291040524461 -0.000000000018 -570.291040524 17 5.680552359152e+02 -2.580543521788e+03 8.192289012574e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.38137805e-01 2.21032205e+00 6.41622693e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.020834242 -0.012632486 0.002892279 0.031072957 -0.054310911 0.027971089 0.017576177 -0.045806791 -0.043883332 -0.010465989 0.005363541 -0.006983520 0.000701761 -0.007746266 -0.006356824 -0.000150803 -0.011784484 0.003963910 0.003995940 0.005341544 -0.005140949 0.005702414 -0.002699866 -0.005321244 -0.001199078 0.010447437 -0.009439600 -0.011886025 0.047841251 -0.013418609 -0.025396787 0.038859396 0.032211635 -0.004936079 0.006862401 -0.008110170 -0.001076248 0.001211645 -0.001605540 0.001324989 0.001788641 0.006587744 -0.000694657 -0.003218925 0.002109884 -0.000137283 -0.000854021 0.001744900 0.000378117 0.008474578 0.009793875 0.006916690 0.001161700 0.000103851 0.006464310 0.004894143 0.000612865 -0.006341890 0.002759733 -0.005782457 0.003229623 0.006972263 0.007189360 0.002170005 -0.007288457 0.004427818 0.003586097 0.004363935 0.006433032 0.054310911 0.015720578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -570.302878184825 -570.302899265785 -0.000021080961 -570.302899138834 0.000000126951 -570.302899433292 -0.000000294458 -570.302899437418 -0.000000004126 -570.302899450904 -0.000000013486 -570.302899450986 -0.000000000081 -570.302899450996 -0.000000000011 -570.302899451001 -0.000000000005 -570.302899451 9 5.677157528499e+02 -2.572455540646e+03 8.152966730858e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 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 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 -18.776716 -18.747108 -18.744066 -14.053786 -14.044149 -10.003884 -10.002773 -9.968215 -9.962786 -9.955679 -9.952583 -0.958493 -0.953457 -0.945180 -0.877448 -0.857233 -0.720149 -0.693887 -0.628132 -0.600543 -0.555052 -0.527531 -0.501321 -0.486784 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41.454488 41.503519 41.526971 29.119030 29.117949 29.118294 22.046910 22.046609 15.958830 15.957670 15.959976 15.957878 15.958181 15.958578 2.432298 2.507397 2.546670 2.094837 2.118258 1.563554 1.667082 1.560560 1.683418 1.627345 1.444162 1.219346 1.172324 1.593328 1.349417 1.291525 1.397914 1.452477 1.406730 1.432435 1.481193 1.908082 1.638904 2.205355 1.533486 1.368012 2.082351 2.172959 2.076854 2.056415 2.294221 2.279062 2.087546 2.105604 1.463034 1.293102 1.358972 1.419296 1.667469 1.327560 1.160686 1.436885 1.391122 1.506841 1.704220 1.360713 1.493405 1.147009 1.571806 1.183690 1.545589 1.390504 1.392819 1.743503 1.129032 1.322178 1.378762 1.996563 1.893265 1.535528 2.139097 1.814915 2.149160 1.981927 1.926382 1.889364 1.422852 2.339622 2.589050 2.070298 2.167647 2.271481 3.342612 2.646546 2.784498 2.251616 2.325521 2.378835 2.240936 2.461083 2.384811 2.656182 2.440583 2.697966 2.582975 2.823793 2.922874 2.546155 2.935901 2.737072 2.787270 2.692144 2.868324 2.897857 3.000055 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1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13237 0.85949 0.94862 0.90439 1.12071 1.05012 1.26301 0.40972 0.27769 0.46329 1.13254 0.85918 0.97572 0.86047 1.13811 1.16130 1.07033 0.34327 0.33231 0.37551 1.13255 0.85920 0.97682 0.85905 1.27469 1.03707 1.05738 0.43699 0.26102 0.35465 1.15924 0.83112 0.82671 0.65809 0.99691 0.96161 1.11207 0.17374 0.03247 0.33924 1.15920 0.83122 0.83140 0.66706 0.97230 1.02306 1.10869 0.10441 0.22674 0.38142 1.17432 0.81425 0.73507 0.62957 0.80214 0.95182 0.88288 0.04376 0.19368 0.13473 1.17432 0.81425 0.73644 0.61728 0.86853 0.87216 0.89941 0.11945 0.16178 0.12306 1.17430 0.81430 0.73358 0.62563 0.81379 0.94483 0.88095 0.05199 0.21435 0.11457 1.17443 0.81430 0.74604 0.58868 0.86130 0.82446 0.89593 0.13850 0.09742 0.15224 1.17456 0.81430 0.79573 0.37453 0.88285 0.83289 0.79208 0.14510 0.08215 0.17703 1.17458 0.81439 0.79914 0.35040 0.86939 0.84028 0.79249 0.13209 0.10543 0.16029 0.50560 0.21527 0.51518 0.28914 0.51008 0.24948 0.51190 0.27933 0.51459 0.26711 0.50437 0.20857 0.51437 0.25599 0.51451 0.29586 0.51052 0.30987 0.49704 0.20666 0.48627 0.16345 0.51127 0.31915 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C H H H H H H H H H H H H -0.429422 -0.248739 -0.249414 -0.091214 -0.305493 -0.362203 -0.386675 -0.368294 -0.293289 -0.071224 -0.038474 0.279123 0.195680 0.240445 0.208774 0.218302 0.287064 0.229638 0.189637 0.179615 0.296301 0.350281 0.169580 0.00000 -6.93135914e-01 2.73254950e+00 1.89483086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7618 6.9454 0.4816 7.1816 -86.9138 -69.5160 -63.1092 10.8940 10.2638 0.8049 -13.7341 3.6637 10.0704 10.8940 10.2638 0.8049 11.8594 27.2589 9.1598 1.6065 26.6787 10.6156 -1.8680 -7.3517 4.8634 7.8137 -3122.5682 -663.2017 -192.9136 169.0721 228.8092 -19.4140 -9.4064 43.7884 -23.6634 -465.9485 -449.6341 -123.9717 -16.8162 31.8938 7.0850 0 -570.3028995 5.375E-9 5.058E-6 -10.2109924,2.7238796,7.4871127,8.0994012,7.6309024,0.5983928 C01 [X(C6H12N2O3)] -0.6931359 2.7325495 0.1894831 @ -0.000002716 -0.000008022 -0.000014128 0.000000548 0.000004748 0.000005547 -0.000000632 0.000002282 0.000007585 -0.000008237 0.000009110 0.000012493 0.000001046 0.000000618 -0.000014256 -0.000002697 -0.000011467 -0.000002929 -0.000000099 -0.000006764 -0.000005592 0.000001184 -0.000000942 -0.000001911 -0.000002674 0.000005045 -0.000004635 0.000007968 -0.000004548 -0.000002652 -0.000001248 -0.000005767 0.000000967 0.000003010 0.000003934 0.000002966 -0.000002168 0.000004983 -0.000005045 -0.000000346 -0.000001294 -0.000001228 0.000002406 -0.000004481 -0.000002284 -0.000000812 -0.000002804 0.000002555 0.000000467 -0.000001950 0.000006212 -0.000000319 0.000001778 0.000000857 0.000004438 0.000001594 -0.000004359 -0.000002524 -0.000000510 0.000001974 0.000002428 0.000000392 0.000006105 -0.000000116 0.000007295 0.000007550 0.000001093 0.000006772 0.000004208 148.07580000000002 AuxInfo=1/0/N:8,6,7,9,11,10,5,4,1,3,2/CRV:5.3,6.3,10.1,11.1/rA:23OO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s1s7;s2s4;s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s5;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000259622 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.07580000000002 0 1 AuxInfo=1/0/N:8,6,7,9,11,10,5,4,1,3,2/CRV:5.3,6.3,10.1,11.1/rA:23OO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s1s7;s2s4;s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s5;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6487.inp" -scrdir="/scratch/" chk=000259622-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 000259622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000240 0.000057 0.159944 0.035480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.113287e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 619.1402584594 134 312 134 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:8,6,7,9,11,10,5,4,1,3,2/CRV:5.3,6.3,10.1,11.1/rA:23OO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s1s7;s2s4;s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s5;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.438533 0.000000 7.978645 4.975796 0.000000 3.047547 2.352294 5.059230 0.000000 6.385903 4.748253 2.347089 3.803089 0.000000 4.021704 2.851026 3.995206 1.477032 2.500929 0.000000 2.493646 3.680482 6.141850 1.477104 4.574184 2.552497 0.000000 5.326945 3.649371 2.913288 2.510179 1.469686 1.553566 3.314919 0.000000 1.463446 4.551146 7.204877 2.516760 5.390464 3.296016 1.544553 4.378348 0.000000 3.451967 1.260727 5.387051 1.393370 4.686858 2.480072 2.497826 3.384683 3.455515 0.000000 7.579678 5.249969 1.259369 4.848236 1.387523 3.574178 5.791959 2.510476 6.684040 5.472329 0.000000 4.452653 2.426265 3.804607 2.098930 2.801531 1.103381 3.424699 2.179522 4.032614 2.551232 3.536708 0.000000 3.828632 3.781300 4.636318 2.115851 2.713285 1.107856 2.695796 2.198242 2.956929 3.305451 3.942489 1.795798 0.000000 2.688768 3.826719 6.766987 2.105396 5.438534 3.437489 1.105388 4.068853 2.164829 2.570589 6.573000 4.201618 3.752262 0.000000 3.435325 4.396087 5.893380 2.126585 4.177683 2.730210 1.107903 3.012055 2.182135 3.301555 5.447667 3.778590 2.772677 1.786428 0.000000 5.312427 4.292485 3.672727 2.714430 2.120882 2.197950 3.018640 1.108069 4.175339 3.744627 3.232154 3.096060 2.607576 3.704873 2.386562 0.000000 5.850339 3.285510 2.433855 2.827204 2.079536 2.187883 3.823707 1.102693 5.064033 3.264328 2.549922 2.460757 3.101985 4.353725 3.645349 1.791123 0.000000 2.047851 5.542937 8.026703 3.455164 6.123506 4.243553 2.176947 5.133514 1.102732 4.379062 7.462391 5.069182 3.846376 2.504845 2.480160 4.728180 5.849760 0.000000 2.134339 4.822395 6.915144 2.783656 4.926732 3.042538 2.197033 4.176751 1.111380 3.900619 6.241349 3.740492 2.361594 3.095562 2.558141 4.087367 5.019731 1.795026 0.000000 3.270331 2.089795 6.361853 2.085425 5.649033 3.437759 2.582177 4.267407 3.487742 1.113917 6.479359 3.639448 4.149762 2.186017 3.479517 4.412165 4.135278 4.238272 4.204815 0.000000 6.419474 5.441185 3.232368 4.197641 1.022483 2.861979 4.754503 2.158752 5.331531 5.260360 2.075498 3.270096 2.658447 5.721914 4.275654 2.529672 3.004330 5.982834 4.704409 6.191792 0.000000 0.991592 3.714332 7.494609 2.726469 6.069583 3.613941 2.695671 5.043897 2.018179 2.915620 7.163137 3.821840 3.536921 2.985226 3.722661 5.230906 5.482648 2.882066 2.417050 2.913461 6.183973 0.000000 8.325485 6.236110 2.089169 5.764662 2.079335 4.397491 6.642242 3.452068 7.392304 6.466934 1.114511 4.332468 4.549895 7.495752 6.248205 4.084212 3.642883 8.139666 6.820951 7.493495 2.289906 7.919603 0.000000 C6H12N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:8,6,7,9,11,10,5,4,1,3,2/CRV:5.3,6.3,10.1,11.1/rA:23OO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s1s7;s2s4;s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s5;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9294202 0.4725751 0.4053620 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= 4095 NPrTT= 20770 LenC2= 3808 LenP2D= 13201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.36D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -570.030809909625 -569.682510174349 0.348299735276 -570.085428774067 -0.402918599718 -570.291622426917 -0.206193652850 -570.292593336760 -0.000970909843 -570.301861000052 -0.009267663292 -570.302656169975 -0.000795169923 -570.302780227835 -0.000124057861 -570.302790926166 -0.000010698331 -570.302854051509 -0.000063125343 -570.302853831650 0.000000219860 -570.302854356645 -0.000000524995 -570.302854341216 0.000000015429 -570.302854384949 -0.000000043733 -570.302854386508 -0.000000001559 -570.302854386523 -0.000000000015 -570.302854386533 -0.000000000010 -570.302854386542 -0.000000000009 -570.302854387 18 5.677159668290e+02 -2.572455882699e+03 8.152968030239e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147485. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.43D-15 1.39D-09 XBig12= 1.46D+02 5.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.43D-15 1.39D-09 XBig12= 3.23D+01 1.17D+00. 69 vectors produced by pass 2 Test12= 5.43D-15 1.39D-09 XBig12= 1.15D-01 3.54D-02. 69 vectors produced by pass 3 Test12= 5.43D-15 1.39D-09 XBig12= 6.46D-05 7.67D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.39D-09 XBig12= 2.63D-09 6.32D-06. 4 vectors produced by pass 5 Test12= 5.43D-15 1.39D-09 XBig12= 1.62D-13 4.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.58D-15 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.354 6.149 95.871 -7.318 0.103 64.747 154.045 29.653 193.752 -13.237 -3.359 105.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT660S 2018-02-20T20:53:58.000+01:00 -18.77671 -18.74711 -18.74407 -14.05377 -14.04415 -10.00389 -10.00277 -9.96821 -9.96277 -9.95568 -9.95258 -0.95849 -0.95346 -0.94518 -0.87744 -0.85723 -0.72015 -0.69388 -0.62813 -0.60054 -0.55505 -0.52753 -0.50132 -0.48678 -0.47377 -0.45228 -0.42593 -0.42388 -0.40288 -0.38957 -0.38534 -0.37037 -0.35534 -0.35149 -0.34931 -0.33869 -0.32956 -0.29591 -0.24750 -0.23486 -0.21810 -0.21542 -0.21200 -0.04187 -0.03388 0.02220 0.03657 0.06693 0.06824 0.07929 0.08490 0.09554 0.10133 0.10673 0.12440 0.12811 0.13847 0.15214 0.16400 0.16741 0.18489 0.19286 0.19569 0.20347 0.21918 0.23423 0.24655 0.25984 0.29226 0.29389 0.29585 0.31322 0.32116 0.32832 0.34431 0.34788 0.35889 0.37360 0.38021 0.39453 0.41778 0.44590 0.47522 0.49712 0.50761 0.55667 0.56827 0.60518 0.63102 0.64019 0.65458 0.68959 0.71527 0.74109 0.75424 0.76074 0.78719 0.80355 0.81348 0.83122 0.83897 0.85401 0.87621 0.91043 0.92991 0.94341 0.97857 1.02578 1.03186 1.05905 1.07223 1.09348 1.11723 1.14102 1.14451 1.17003 1.21226 1.29866 1.34445 1.44103 1.59661 1.61669 1.65643 22.36530 22.39447 22.45099 22.49379 22.57877 22.61294 31.41704 31.44613 41.45450 41.50352 41.52697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C H H H H H H H H H H H H -0.429458 -0.248733 -0.249400 -0.091172 -0.305446 -0.362167 -0.386734 -0.368371 -0.293098 -0.071243 -0.038527 0.279122 0.195666 0.240448 0.208746 0.218300 0.287085 0.229603 0.189596 0.179621 0.296303 0.350269 0.169593 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N C C C C C C -0.079189 -0.248733 -0.249400 -0.091172 -0.009144 0.112621 0.062460 0.137014 0.126101 0.108377 0.131065 0.00000 -6.55056481e-01 -2.74480020e+00 1.42179753e-01 1.06354090e+02 6.14856531e+00 9.58705023e+01 -7.31780880e+00 1.02887444e-01 6.47469347e+01 -16.7260 -7.7029 -0.0010 -0.0010 -0.0007 5.5961 18.2325 36.4613 48.7233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0322 36.2395 48.6434 53.1717 78.6648 129.7401 190.7185 213.2966 275.8319 285.7518 295.0877 353.8253 392.6935 409.6084 446.1288 516.2447 573.9791 617.6486 711.3580 785.5805 845.1084 859.4230 930.4202 957.0471 958.7265 973.0112 1017.2010 1038.2270 1046.5806 1072.9425 1154.2772 1169.9413 1192.8826 1203.9925 1253.1457 1298.8011 1317.4474 1322.3008 1347.6020 1366.9559 1368.7209 1374.6436 1382.8686 1397.2912 1443.9766 1452.9949 1463.6323 1470.8300 1479.3697 1622.0603 1648.3898 2932.6293 2938.3438 2957.6326 2984.6671 2989.5803 2992.0823 3060.0583 3073.6729 3081.3436 3093.0621 3534.9932 3550.1754 7.0123 5.9758 4.4766 3.4879 5.2342 3.3192 2.6490 3.3873 2.8760 2.6616 2.9402 1.1852 2.3478 2.7154 4.1521 3.0811 1.1456 3.3090 2.2230 1.9046 2.7327 2.6040 1.9255 1.6604 1.9208 2.5301 3.3412 3.9766 2.0982 2.1577 1.4093 1.4993 2.5310 1.6078 1.5300 1.2146 1.2592 1.2074 1.3219 1.2530 1.2101 1.2980 1.2877 1.9749 1.0905 1.0990 1.0858 1.1872 1.5170 6.3297 5.8625 1.0868 1.0864 1.0690 1.0642 1.0653 1.0636 1.1000 1.0947 1.0954 1.1002 1.0779 1.0660 0.0013 0.0046 0.0062 0.0058 0.0191 0.0329 0.0568 0.0908 0.1289 0.1280 0.1508 0.0874 0.2133 0.2684 0.4869 0.4838 0.2224 0.7438 0.6628 0.6925 1.1499 1.1332 0.9821 0.8961 1.0402 1.4113 2.0369 2.5255 1.3541 1.4635 1.1063 1.2091 2.1220 1.3732 1.4156 1.2072 1.2877 1.2438 1.4144 1.3795 1.3356 1.4452 1.4509 2.2718 1.3397 1.3670 1.3705 1.5132 1.9561 9.8122 9.3854 5.5070 5.5265 5.5093 5.5857 5.6099 5.6102 6.0689 6.0937 6.1279 6.2015 7.9359 7.9158 9.1449 1.7119 0.8156 6.8777 1.4313 14.2495 3.4232 14.2544 19.6336 5.2588 2.5690 185.0193 28.0179 19.6047 4.7296 24.9125 104.2543 8.1259 1.6142 8.4958 13.5994 3.2375 24.5686 3.4833 2.1834 2.0615 69.3722 18.8121 11.5489 33.4521 49.1941 32.9975 101.8525 11.7409 1.0419 22.5870 10.8048 9.6994 2.8373 8.7147 16.3564 6.0516 18.7249 59.2457 21.1335 5.2805 1.0527 62.5076 97.7079 208.4978 363.2657 132.5757 60.7404 59.8385 13.6923 73.7853 36.9853 23.9871 3.5108 34.8163 2.9769 10.5602 4.2139 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.06 0.15 -0.11 0.04 -0.14 0.13 -0.17 0.42 0.00 0.04 -0.05 -0.01 0.08 -0.26 -0.03 0.05 -0.11 0.06 0.03 0.03 -0.01 -0.01 -0.16 0.02 -0.02 0.11 -0.04 0.03 -0.07 0.06 0.00 0.04 -0.05 0.09 -0.08 -0.06 0.09 -0.15 0.09 0.03 0.06 0.12 0.06 0.02 0.02 -0.10 -0.21 -0.01 -0.05 -0.07 0.07 -0.02 0.17 -0.02 -0.03 0.09 -0.01 0.02 -0.02 -0.06 0.21 -0.54 -0.10 -0.06 0.10 0.04 0.10 -0.10 -0.15 0.23 0.15 0.14 -0.17 -0.07 -0.04 0.17 0.09 0.01 -0.14 -0.04 0.10 0.06 -0.01 0.00 -0.19 -0.03 -0.04 -0.08 -0.04 0.03 -0.04 -0.03 -0.18 0.09 -0.02 0.09 -0.12 -0.06 0.06 0.16 0.04 -0.04 -0.28 -0.13 -0.01 -0.26 0.10 0.07 -0.07 0.04 -0.07 -0.18 -0.14 0.10 -0.04 0.00 -0.07 0.02 -0.07 -0.20 0.10 -0.03 -0.30 0.11 -0.12 0.10 -0.06 -0.06 0.19 0.06 -0.04 -0.15 0.19 0.11 0.13 0.23 0.04 0.10 -0.11 -0.15 0.23 -0.03 0.05 -0.14 0.07 0.08 -0.03 0.02 0.00 -0.04 0.01 -0.11 -0.08 -0.08 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