Gaussian 09 GINC-KIMIK2160 CBGUSER 000114529 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.0865 0 1 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:7.3,10.1/rA:26OOO1NNCCC3CCCCHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5s6;s3s4s5;s4;s5;s1;s2;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1663.inp" -scrdir="/scratch/" chk=000114529.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114529 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 16 16 16 14 14 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R23 R24 R25 R26 1 1 2 2 3 4 4 4 5 5 5 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 6 11 7 12 8 6 8 9 7 8 10 7 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4202 1.4216 1.4206 1.4215 1.2244 1.4526 1.4085 1.4475 1.4528 1.4086 1.4474 1.5292 1.0909 1.0908 1.0927 1.093 1.093 1.0928 1.0932 1.0931 1.0935 1.092 1.0948 1.0949 1.0936 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 7 6 6 8 7 7 8 1 1 1 4 4 7 2 2 2 5 5 6 3 3 4 4 4 4 15 15 16 5 5 5 18 18 19 1 1 1 21 21 22 2 2 2 24 24 25 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 8 9 9 8 10 10 4 7 13 7 13 13 5 6 14 6 14 14 4 5 5 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 111.581 111.5632 111.7535 124.1233 124.1231 111.7389 124.1281 124.133 109.0018 109.9818 109.1305 103.7065 107.3555 117.2815 108.7307 110.067 109.1625 103.7121 107.3888 117.3583 126.8654 126.8563 106.2783 110.6515 108.6805 108.7382 109.499 109.5558 109.6966 110.6511 108.6792 108.7554 109.4963 109.5454 109.6944 111.9506 112.1231 107.1257 111.6704 107.238 106.3372 107.1297 111.9453 112.1239 107.232 106.3488 111.6663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D48 D49 D50 D51 D52 D53 11 11 11 6 6 6 12 12 12 7 7 7 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 8 8 8 10 10 10 7 7 10 10 7 7 7 8 8 8 1 1 1 4 4 4 13 13 13 1 1 1 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 7 7 7 12 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 4 7 13 21 22 23 5 6 14 24 25 26 1 7 13 1 7 13 3 5 3 5 15 16 17 15 16 17 2 6 14 2 6 14 3 4 3 4 18 19 20 18 19 20 2 5 14 2 5 14 2 5 14 173.0741 60.0031 -69.9649 43.4096 -83.004 160.7007 172.9755 59.9998 -70.1581 160.7499 43.4665 -82.938 -102.9868 14.1423 138.9293 77.0127 -165.8581 -41.0712 174.1848 -5.8184 -5.8147 174.182 179.9189 59.6552 -59.7108 -0.0816 -120.3453 120.2887 -102.9847 14.1234 139.0204 77.0066 -165.8853 -40.9883 174.208 -5.7887 -5.7833 174.22 179.9023 59.6429 -59.7296 -0.1075 -120.3668 120.2606 -143.7724 100.0576 -18.1466 99.7856 -16.3844 -134.5886 -18.3302 -134.5002 107.2956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4871 LenP2D= 16897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.89D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00606 0.01009 0.01064 0.01166 0.01174 0.01236 0.01385 0.01407 0.01423 0.02978 0.04736 0.05255 0.05917 0.06809 0.07355 0.07394 0.07452 0.07625 0.07828 0.07857 0.09781 0.09965 0.10620 0.10629 0.14064 0.14929 0.15930 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16033 0.16076 0.16252 0.16467 0.17265 0.20744 0.24670 0.24790 0.24827 0.25000 0.25012 0.27770 0.30809 0.34156 0.34258 0.34358 0.34403 0.34458 0.34460 0.34466 0.34484 0.34493 0.34565 0.34586 0.34721 0.34761 0.34974 0.35871 0.37819 0.38582 0.39438 0.41778 0.42235 0.42367 0.42422 0.43291 0.46458 0.90468 RFO step: Lambda=-6.42092100D-07. 1 2 3 0.00148070 0.00000159 0.00000000 0.00000206 0.00000169 0.00000169 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D48 D49 D50 D51 D52 D53 2.79702 2.76824 2.79702 2.76826 2.37797 2.71614 2.66001 2.75731 2.71615 2.66002 2.75731 2.97068 2.10330 2.10328 2.08368 2.09236 2.08702 2.08368 2.09234 2.08704 2.09946 2.09929 2.08019 2.08019 2.09946 2.09928 1.96992 1.96992 1.96343 2.16632 2.14787 1.96348 2.16629 2.14785 1.90514 1.95842 1.89829 1.80395 1.96580 1.93183 1.90513 1.95823 1.89824 1.80406 1.96574 1.93202 2.21125 2.21125 1.86067 1.87581 1.94258 1.93538 1.89789 1.90529 1.90604 1.87581 1.94246 1.93552 1.89787 1.90530 1.90605 1.94549 1.95926 1.84672 1.89928 1.90882 1.90301 1.84674 1.94548 1.95925 1.90881 1.90300 1.89929 -2.82220 1.47208 -0.67114 1.01036 -1.12556 3.08375 -2.82260 1.47166 -0.67164 3.08372 1.01032 -1.12559 -1.89690 0.19032 2.27592 1.13433 -3.06163 -0.97603 3.06312 -0.08206 0.03055 -3.11464 -3.04595 1.16087 -0.96473 -0.02608 -2.10244 2.05514 -1.89855 0.18850 2.27437 1.13265 -3.06348 -0.97761 3.05891 -0.07909 0.02636 -3.11164 -3.04617 1.16076 -0.96486 -0.02632 -2.10258 2.05498 -2.40274 1.83027 -0.27863 1.83024 -0.21994 -2.32885 -0.27858 -2.32875 1.84553 0.00004 0.00004 0.00002 0.00002 0.00001 -0.00007 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00005 -0.00004 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 -0.00005 -0.00005 -0.00002 -0.00004 -0.00017 -0.00019 -0.00002 0.00005 -0.00003 -0.00002 0.00006 -0.00004 0.00004 -0.00012 0.00002 0.00003 -0.00002 0.00005 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00004 -0.00007 0.00000 0.00003 -0.00008 -0.00001 -0.00008 0.00008 -0.00008 0.00008 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00006 0.00001 0.00002 0.00005 0.00000 0.00001 0.00010 -0.00006 0.00011 -0.00005 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00007 -0.00006 -0.00008 -0.00007 -0.00001 -0.00021 0.00006 0.00015 -0.00021 0.00005 0.00015 0.00011 0.00005 0.00006 -0.00002 0.00003 0.00004 -0.00002 0.00003 0.00003 0.00003 0.00005 0.00001 0.00001 0.00003 0.00005 -0.00018 -0.00020 -0.00016 -0.00001 0.00018 -0.00020 0.00001 0.00019 -0.00026 0.00003 0.00006 0.00011 -0.00007 0.00012 -0.00026 0.00016 0.00009 0.00004 -0.00003 -0.00002 -0.00010 -0.00010 0.00021 -0.00010 0.00009 0.00025 -0.00009 -0.00007 -0.00009 -0.00010 0.00018 0.00017 -0.00007 -0.00009 -0.00010 0.00001 0.00004 -0.00016 0.00004 0.00003 0.00002 -0.00017 0.00002 0.00004 0.00004 0.00002 0.00004 0.00067 0.00067 0.00046 -0.00008 -0.00018 -0.00013 0.00069 0.00070 0.00055 -0.00013 -0.00008 -0.00018 -0.00072 -0.00075 -0.00057 -0.00058 -0.00061 -0.00043 -0.00134 0.00107 -0.00147 0.00095 -0.00026 -0.00015 -0.00027 -0.00013 -0.00001 -0.00014 0.00042 0.00051 0.00050 0.00041 0.00051 0.00050 0.00144 -0.00098 0.00145 -0.00096 -0.00011 -0.00007 -0.00019 -0.00014 -0.00010 -0.00021 -0.00033 -0.00013 -0.00012 -0.00010 0.00010 0.00011 -0.00015 0.00005 0.00007 0.00010 0.00015 0.00009 0.00015 0.00015 0.00013 -0.00011 -0.00019 0.00012 -0.00012 -0.00019 -0.00011 -0.00005 -0.00004 0.00003 -0.00010 -0.00005 0.00003 -0.00009 -0.00006 0.00001 -0.00005 -0.00010 -0.00010 0.00001 -0.00005 -0.00029 -0.00030 0.00015 0.00009 -0.00035 0.00013 0.00010 -0.00035 0.00041 -0.00049 -0.00005 -0.00008 -0.00001 0.00021 0.00040 -0.00039 -0.00001 -0.00013 0.00002 0.00011 0.00009 0.00009 -0.00017 0.00015 -0.00015 -0.00028 0.00005 0.00002 0.00021 0.00015 -0.00010 -0.00033 0.00006 0.00002 0.00021 -0.00010 -0.00011 0.00020 -0.00025 0.00009 0.00020 0.00019 -0.00010 -0.00012 0.00010 0.00020 -0.00025 -0.00167 -0.00155 -0.00145 0.00220 0.00269 0.00238 -0.00160 -0.00146 -0.00133 0.00239 0.00221 0.00269 0.00033 -0.00009 0.00011 -0.00085 -0.00127 -0.00107 -0.00110 0.00055 0.00003 0.00169 0.00196 0.00189 0.00192 0.00068 0.00062 0.00065 0.00110 0.00076 0.00083 -0.00017 -0.00050 -0.00044 0.00082 -0.00084 0.00204 0.00038 0.00205 0.00194 0.00197 0.00069 0.00058 0.00061 0.00007 -0.00014 -0.00015 -0.00014 -0.00035 -0.00036 -0.00019 -0.00040 -0.00040 0.00003 0.00009 0.00001 0.00008 0.00015 -0.00008 -0.00006 -0.00004 -0.00010 -0.00007 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00008 -0.00001 0.00001 -0.00006 -0.00003 0.00004 0.00000 -0.00009 -0.00010 0.00004 0.00000 -0.00046 -0.00051 0.00000 0.00007 -0.00018 -0.00006 0.00010 -0.00017 0.00015 -0.00047 0.00001 0.00004 -0.00008 0.00033 0.00014 -0.00023 0.00007 -0.00008 -0.00001 0.00009 -0.00001 -0.00002 0.00004 0.00005 -0.00006 -0.00003 -0.00004 -0.00005 0.00012 0.00005 0.00009 -0.00017 -0.00001 -0.00007 0.00011 -0.00009 -0.00007 0.00004 -0.00021 0.00012 0.00022 0.00003 -0.00008 -0.00007 0.00013 0.00023 -0.00021 -0.00100 -0.00088 -0.00099 0.00212 0.00251 0.00225 -0.00090 -0.00076 -0.00078 0.00226 0.00212 0.00251 -0.00039 -0.00084 -0.00046 -0.00143 -0.00188 -0.00150 -0.00244 0.00163 -0.00143 0.00264 0.00169 0.00174 0.00165 0.00055 0.00061 0.00051 0.00151 0.00127 0.00133 0.00025 0.00000 0.00006 0.00226 -0.00182 0.00349 -0.00058 0.00194 0.00187 0.00178 0.00055 0.00048 0.00039 -0.00026 -0.00028 -0.00026 -0.00024 -0.00026 -0.00024 -0.00034 -0.00035 -0.00034 2.79705 2.76833 2.79704 2.76834 2.37811 2.71606 2.65996 2.75726 2.71606 2.65995 2.75727 2.97068 2.10329 2.10330 2.08368 2.09228 2.08701 2.08368 2.09228 2.08701 2.09950 2.09929 2.08010 2.08010 2.09950 2.09928 1.96946 1.96941 1.96343 2.16640 2.14769 1.96342 2.16640 2.14768 1.90529 1.95796 1.89830 1.80400 1.96572 1.93216 1.90528 1.95800 1.89831 1.80398 1.96573 1.93212 2.21124 2.21124 1.86071 1.87586 1.94253 1.93535 1.89785 1.90524 1.90616 1.87585 1.94254 1.93535 1.89786 1.90523 1.90616 1.94540 1.95919 1.84677 1.89907 1.90894 1.90323 1.84677 1.94540 1.95918 1.90894 1.90323 1.89908 -2.82320 1.47121 -0.67213 1.01248 -1.12305 3.08600 -2.82350 1.47090 -0.67242 3.08597 1.01245 -1.12308 -1.89729 0.18949 2.27546 1.13290 -3.06351 -0.97753 3.06068 -0.08043 0.02911 -3.11200 -3.04426 1.16262 -0.96309 -0.02553 -2.10183 2.05565 -1.89704 0.18978 2.27570 1.13289 -3.06348 -0.97755 3.06117 -0.08090 0.02985 -3.11222 -3.04423 1.16263 -0.96308 -0.02577 -2.10210 2.05538 -2.40300 1.83000 -0.27889 1.82999 -0.22020 -2.32909 -0.27892 -2.32911 1.84519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000042 0.006117 0.001481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.325853e-06 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 R23 R24 R25 R26 1 1 2 2 3 4 4 4 5 5 5 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 6 11 7 12 8 6 8 9 7 8 10 7 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4801 1.4649 1.4801 1.4649 1.2584 1.4373 1.4076 1.4591 1.4373 1.4076 1.4591 1.572 1.113 1.113 1.1026 1.1072 1.1044 1.1026 1.1072 1.1044 1.111 1.1109 1.1008 1.1008 1.111 1.1109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 7 6 6 8 7 7 8 1 1 1 4 4 7 2 2 2 5 5 6 3 3 4 4 4 4 15 15 16 5 5 5 18 18 19 1 1 1 21 21 22 2 2 2 24 24 25 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 8 9 9 8 10 10 4 7 13 7 13 13 5 6 14 6 14 14 4 5 5 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.8681 112.8681 112.4965 124.1212 123.0636 112.4993 124.1193 123.0625 109.1565 112.2094 108.7639 103.3589 112.632 110.6858 109.1561 112.1985 108.7611 103.3652 112.6286 110.6968 126.6953 126.6956 106.6088 107.4758 111.3018 110.8891 108.7412 109.165 109.2083 107.4759 111.2946 110.8969 108.7397 109.1654 109.2085 111.4681 112.2571 105.8094 108.8208 109.3672 109.0344 105.8106 111.4679 112.2567 109.3666 109.0341 108.8211 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D48 D49 D50 D51 D52 11 11 11 6 6 6 12 12 12 7 7 7 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 8 8 8 10 10 10 7 7 10 10 7 7 7 8 8 8 1 1 1 4 4 4 13 13 1 1 1 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 11 11 11 7 7 7 12 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 4 7 13 21 22 23 5 6 14 24 25 26 1 7 13 1 7 13 3 5 3 5 15 16 17 15 16 17 2 6 14 2 6 14 3 4 3 4 18 19 20 18 19 20 2 5 14 2 5 14 2 5 -161.7002 84.3443 -38.4532 57.8891 -64.4898 176.686 -161.7232 84.3199 -38.4824 176.684 57.8872 -64.4916 -108.6843 10.9047 130.4008 64.9923 -175.4187 -55.9227 175.5041 -4.7016 1.7502 -178.4555 -174.5201 66.5132 -55.2752 -1.4943 -120.461 117.7506 -108.7791 10.8005 130.3119 64.8959 -175.5245 -56.0131 175.2629 -4.5314 1.5106 -178.2838 -174.5325 66.5066 -55.2825 -1.5082 -120.4691 117.7418 -137.6666 104.8669 -15.9645 104.8649 -12.6016 -133.433 -15.9613 -133.4278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:7.3,10.1/rA:26OOO1NNCCC3CCCCHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5s6;s3s4s5;s4;s5;s1;s2;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.562940 0.000000 4.272554 4.268399 0.000000 2.338840 3.159974 2.356346 0.000000 3.161582 2.335396 2.356306 2.253940 0.000000 1.420158 2.418095 3.549557 1.452578 2.345703 0.000000 2.416515 1.420562 3.549600 2.345442 1.452798 1.529201 0.000000 3.200456 3.197031 1.224400 1.408517 1.408575 2.368637 2.368664 0.000000 3.154686 4.385377 2.965189 1.447467 3.650709 2.562053 3.741144 2.523190 0.000000 4.386951 3.150348 2.965229 3.650735 1.447421 3.741409 2.562264 2.523316 4.989451 0.000000 1.421568 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-0.01583 0.18140 -0.10749 -0.22395 -0.21101 0.16496 -0.21718 0.46983 0.07249 0.16101 -0.03918 0.47910 -0.47231 -0.41614 -0.66989 -0.66231 -0.46812 0.42802 -0.05671 -0.87949 -0.07819 -0.64268 -0.09520 -0.42974 0.73882 1.19537 0.23584 0.48537 -0.25613 -0.78687 -0.22161 -1.17006 -0.37318 0.80505 -0.62886 0.15011 0.72868 -0.31759 -0.31112 0.04777 -0.28854 -0.02673 -0.29735 -0.03020 -0.01543 0.01922 0.12155 0.11044 -0.01718 -0.11687 -0.01287 -0.00333 -0.00667 -0.00104 0.04262 -0.00378 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 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85938 0.94534 0.87809 1.06627 1.24668 1.13901 0.21900 0.42115 0.28697 1.13231 0.85938 0.94550 0.87818 1.06736 1.24629 1.13792 0.22024 0.42093 0.28601 1.13244 0.85928 0.96978 0.82971 1.04760 1.26446 1.10247 0.21260 0.43138 0.39978 1.15908 0.83121 0.81300 0.66731 0.93225 1.00811 1.17611 0.04231 0.16175 0.37813 1.15908 0.83121 0.81302 0.66729 0.93220 1.00785 1.17629 0.04243 0.16163 0.37834 1.17439 0.81403 0.75544 0.53393 0.84406 0.86985 0.85309 0.07898 0.05649 0.08913 1.17439 0.81402 0.75555 0.53437 0.84400 0.86995 0.85268 0.07944 0.05666 0.08923 1.17444 0.81432 0.79012 0.10581 0.88303 0.84294 0.79299 0.06728 0.14999 0.15569 1.17419 0.81439 0.73580 0.68953 0.96689 0.83097 0.91819 0.20850 0.11857 0.16933 1.17419 0.81439 0.73578 0.68954 0.96665 0.83108 0.91822 0.20839 0.11868 0.16936 1.17426 0.81434 0.74858 0.65530 0.76149 0.96560 0.94973 0.07561 0.22153 0.18011 1.17426 0.81434 0.74856 0.65527 0.76192 0.96583 0.94913 0.07565 0.22192 0.17981 0.52407 0.25072 0.52406 0.25010 0.50813 0.22517 0.51799 0.26576 0.51587 0.23904 0.50810 0.22526 0.51795 0.26589 0.51584 0.23901 0.52043 0.27166 0.52163 0.26852 0.51657 0.23529 0.51657 0.23538 0.52042 0.27178 0.52165 0.26854 5.9437 0.0044 0.0056 5.9437 -74.4388 -70.4017 -69.6820 0.0071 0.0048 -6.6988 -2.9313 1.1058 1.8255 0.0071 0.0048 -6.6988 44.5420 -0.0498 0.0131 -15.2552 0.0340 -0.0494 2.0877 0.0367 0.0296 8.7266 -1313.0916 -902.8939 -442.0604 -0.3311 -0.3054 0.0949 3.4512 -0.0090 15.5963 -326.2946 -251.6875 -218.6638 15.7808 0.0514 0.0727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:7.3,10.1/rA:26OOO1NNCCC3CCCCHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5s6;s3s4s5;s4;s5;s1;s2;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.711075 0.000000 4.395451 4.394900 0.000000 2.377573 3.299224 2.383651 0.000000 3.299481 2.377575 2.383659 2.257323 0.000000 1.480119 2.533806 3.576945 1.437320 2.362570 0.000000 2.533966 1.480121 3.576862 2.362462 1.437327 1.572014 0.000000 3.297073 3.297978 1.258367 1.407619 1.407624 2.365489 2.365539 0.000000 3.082502 4.612471 2.963530 1.459103 3.661125 2.558846 3.786922 2.520203 0.000000 4.613461 3.081642 2.963470 3.661083 1.459107 3.787082 2.558835 2.520197 4.995206 0.000000 1.464889 4.084839 5.787248 3.674338 4.371873 2.453941 3.246752 4.622304 4.311555 5.587404 0.000000 4.084601 1.464898 5.786752 4.371415 3.674415 3.246327 2.453952 4.622895 5.586192 4.311192 3.918042 0.000000 2.118819 2.567281 4.363100 2.129767 3.212459 1.113018 2.223996 3.202928 2.885867 4.586306 2.549549 2.975851 0.000000 2.567732 2.118779 4.363305 3.212486 2.129726 2.224132 1.113009 3.202439 4.586687 2.886351 2.976738 2.549685 2.884308 0.000000 3.980870 5.230537 2.494141 2.076312 3.917591 3.428586 4.402556 2.561544 1.102635 5.063581 5.306835 6.363829 3.868941 5.235959 0.000000 3.632042 4.740601 3.723412 2.128083 4.288220 2.935588 4.220759 3.256198 1.107227 5.636912 4.618661 5.604953 2.835665 5.102609 1.796182 0.000000 2.815075 5.235601 3.706433 2.120812 4.257306 2.855312 4.237857 3.233980 1.104405 5.612768 3.978047 6.047167 3.223989 4.832435 1.798628 1.802856 0.000000 5.231188 3.980480 2.494071 3.917547 2.076318 4.402674 3.428593 2.561533 5.063580 1.102635 6.364689 5.306758 5.235725 3.869164 4.889500 5.756553 5.733084 0.000000 4.742463 3.630565 3.724394 4.288937 2.127990 4.221406 2.935411 3.256153 5.638267 1.107217 5.606918 4.617637 5.102592 2.835927 5.757845 6.373815 6.090611 1.796157 0.000000 5.236382 2.814106 3.705312 4.256500 2.120920 4.237593 2.855465 3.234021 5.611397 1.104415 6.048365 3.977896 4.831407 3.225113 5.731772 6.087537 6.326819 1.798641 1.802859 0.000000 2.138092 4.267656 6.216594 3.916148 4.923202 2.723249 3.726872 5.051580 4.345410 6.219923 1.110985 3.967006 2.350793 3.684391 5.422800 4.383641 4.054647 6.984605 6.386434 6.571913 0.000000 2.147730 3.688508 6.087483 4.153023 4.291362 2.786572 3.024189 4.869125 5.053008 5.320249 1.110896 3.265559 2.891468 2.475035 6.005951 5.364669 4.876270 6.226638 5.231798 5.657719 1.806848 0.000000 2.058219 5.126502 6.419600 4.410215 5.159794 3.367679 4.168110 5.337491 4.874529 6.323469 1.100790 4.944669 3.569678 3.765460 5.821921 5.268784 4.314686 7.053409 6.216094 6.885884 1.804756 1.800962 0.000000 5.126285 2.058243 6.418942 5.159372 4.410291 4.167749 3.367699 5.338448 6.321990 4.873788 4.944634 1.100789 3.764643 3.569738 7.052389 6.213633 6.884345 5.821645 5.267157 4.313972 4.863003 4.302019 5.979140 0.000000 4.267365 2.138098 6.216487 4.922823 3.916353 3.726417 2.723243 5.051910 6.219123 4.345667 3.966941 1.110986 3.683476 2.350849 6.984062 6.384945 6.571318 5.423194 4.383076 4.055676 4.237252 3.078583 4.862986 1.804750 0.000000 3.688149 2.147731 6.086807 4.290702 4.153005 3.023629 2.786590 4.869409 5.318780 5.052708 3.265457 1.110893 2.473975 2.891812 6.225497 5.229861 5.655982 6.005790 5.364125 4.875982 3.078561 2.738650 4.301983 1.800957 1.806849 0.000000 1.0309903 0.8561130 0.5652046 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= 146 146 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4830 LenP2D= 16602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.69D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.274711672022 -609.205502478305 0.069209193717 -609.448285541341 -0.242783063036 -609.476120307260 -0.027834765919 -609.513221309495 -0.037101002235 -609.516534242198 -0.003312932702 -609.516703957985 -0.000169715788 -609.516715940853 -0.000011982868 -609.516589972850 0.000125968003 -609.516590321387 -0.000000348537 -609.516590379211 -0.000000057824 -609.516590600774 -0.000000221562 -609.516590622538 -0.000000021764 -609.516590622896 -0.000000000358 -609.516590622986 -0.000000000090 -609.516590622981 0.000000000005 -609.516590623 16 6.076546934314e+02 -3.041789274278e+03 1.016642576649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532729. IVT= 86978 IEndB= 86978 NGot= 2818572288 MDV= 2757693460 LenX= 2757693460 LenY= 2757671115 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.33844635e+00 1.74276091e-03 2.19448694e-03 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 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008130935 -0.025990031 -0.018180089 -0.007892097 0.025624105 0.017912342 -0.048597958 -0.000053222 0.000037978 -0.000282515 0.015981171 -0.004345756 -0.000423823 -0.016373390 0.003926627 -0.034198710 -0.010161561 0.003797958 -0.034881406 0.010763997 -0.003279361 0.042571137 0.000177790 -0.000103002 0.008143841 0.000508953 -0.004229807 0.008089146 -0.000490564 0.004141665 0.018200873 -0.013871117 -0.015683080 0.018282461 0.013959530 0.015732599 0.011832805 0.003788759 0.008274335 0.011876266 -0.003806859 -0.008256929 -0.005124640 0.003132414 -0.001286209 0.001087249 -0.005036060 0.010191979 -0.000471436 -0.009813033 -0.001347589 -0.005050819 -0.003147101 0.001282798 0.001042473 0.005042640 -0.010123752 -0.000462440 0.009768407 0.001365975 0.007714204 0.004225328 0.006696589 0.003382511 0.010341142 -0.002702568 0.001083794 -0.005408783 -0.002789821 0.001067220 0.005388953 0.002803835 0.007739776 -0.004198308 -0.006595626 0.003403024 -0.010353157 0.002758909 0.048597958 0.012778333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.543379366892 -609.543411144938 -0.000031778046 -609.543410953688 0.000000191250 -609.543411235515 -0.000000281827 -609.543411266973 -0.000000031458 -609.543411270218 -0.000000003246 -609.543411270344 -0.000000000126 -609.543411270376 -0.000000000032 -609.543411270 8 6.067786659599e+02 -3.001175729262e+03 9.969930265225e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532729. IVT= 86978 IEndB= 86978 NGot= 2818572288 MDV= 2757693460 LenX= 2757693460 LenY= 2757671115 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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 V V V V V -18.775883 -18.775872 -18.726412 -14.024680 -14.024668 -10.014998 -9.996985 -9.996936 -9.950756 -9.950744 -9.919943 -9.919925 -0.973906 -0.943149 -0.942804 -0.878652 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0.01365 -0.02360 0.00148 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 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13244 0.85931 0.95057 0.90393 0.99464 1.25396 1.15004 0.20889 0.43624 0.36109 1.13244 0.85931 0.95056 0.90394 0.99523 1.25372 1.14969 0.20967 0.43591 0.36069 1.13251 0.85922 0.97250 0.84775 1.02031 1.26873 1.09698 0.22553 0.44298 0.40787 1.15909 0.83120 0.81460 0.67667 0.93693 0.98221 1.19457 0.03618 0.13582 0.40678 1.15909 0.83120 0.81459 0.67664 0.93701 0.98167 1.19504 0.03633 0.13546 0.40705 1.17448 0.81404 0.75135 0.54878 0.83607 0.85600 0.83278 0.03854 0.05055 0.12082 1.17448 0.81404 0.75136 0.54874 0.83640 0.85606 0.83237 0.03896 0.05054 0.12035 1.17448 0.81435 0.79119 0.11262 0.87556 0.83949 0.78255 0.05600 0.15534 0.16068 1.17423 0.81443 0.73302 0.69893 0.95552 0.80409 0.93786 0.20118 0.10723 0.19220 1.17423 0.81443 0.73302 0.69892 0.95519 0.80432 0.93796 0.20099 0.10731 0.19232 1.17436 0.81435 0.74816 0.66725 0.71309 0.95520 0.96431 0.05936 0.20520 0.21426 1.17436 0.81435 0.74816 0.66725 0.71323 0.95509 0.96427 0.05944 0.20515 0.21422 0.51235 0.26949 0.51236 0.26947 0.50450 0.22912 0.51168 0.27030 0.51005 0.24424 0.50450 0.22913 0.51170 0.27034 0.51003 0.24420 0.51191 0.28307 0.51391 0.28421 0.51272 0.24137 0.51271 0.24137 0.51191 0.28306 0.51391 0.28422 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 24 25 26 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.251100 -0.251162 -0.274362 -0.174050 -0.174086 -0.023407 -0.023294 0.237727 -0.618692 -0.618687 -0.515548 -0.515525 0.218164 0.218163 0.266381 0.218015 0.245705 0.266373 0.217968 0.245770 0.205018 0.201885 0.245918 0.245920 0.205033 0.201873 0.00000 2.39512459e+00 2.97142749e-03 2.90597651e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0878 0.0076 0.0074 6.0878 -73.7592 -65.9411 -73.3965 -0.0043 0.0099 -5.4165 -2.7270 5.0912 -2.3642 -0.0043 0.0099 -5.4165 56.5018 -0.0280 0.0141 -7.0630 0.0678 0.0333 0.5122 0.0132 0.0243 8.4088 -1443.3462 -1085.9465 -322.8953 -0.4406 -0.7030 0.1002 -29.8001 -0.4331 -23.2626 -355.3142 -260.3421 -227.4306 8.6636 -0.0813 0.0359 0 -609.5434113 8.004E-9 7.972E-5 -2.0274342,3.7851814,-1.7577473,-0.0031663,0.0073871,-4.0270236 C01 [X(C7H14N2O3)] 2.3951246 0.0029714 0.002906 @ -0.000048452 -0.000007636 -0.000096847 -0.000073874 0.000014071 0.000098978 -0.000005763 -0.000061101 -0.000182843 0.000104880 -0.000039985 -0.000073648 0.000084442 -0.000040792 -0.000123107 -0.000018707 0.000063331 0.000192840 0.000030065 -0.000055696 -0.000210432 0.000018672 0.000160652 0.000466130 -0.000050105 -0.000038677 -0.000019308 -0.000051433 0.000018918 -0.000044081 0.000101027 0.000024998 -0.000039224 0.000092788 -0.000022039 0.000026179 -0.000051685 -0.000018914 -0.000020577 -0.000021624 0.000007085 0.000016480 0.000025954 -0.000010765 -0.000002628 -0.000018948 0.000036077 -0.000042752 0.000000001 0.000018022 0.000010547 0.000025204 0.000011567 0.000014682 -0.000020802 -0.000009371 0.000034861 0.000005553 -0.000045910 -0.000006538 -0.000011476 0.000017143 -0.000006687 -0.000037709 -0.000021987 0.000027033 -0.000011705 0.000020914 0.000039558 -0.000016266 -0.000021669 -0.000038823 -0.000011456 -0.000018679 0.000007473 -0.000038580 0.000020444 -0.000027266 160.0865 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:7.3,10.1/rA:26OOO1NNCCC3CCCCHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5s6;s3s4s5;s4;s5;s1;s2;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000114529 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:7.3,10.1/rA:26OOO1NNCCC3CCCCHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5s6;s3s4s5;s4;s5;s1;s2;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3133.inp" -scrdir="/scratch/" chk=000114529-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114529 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 16 16 16 14 14 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000468 0.000082 0.021355 0.005964 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.670644e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.8606220646 148 344 148 47 47 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 26 26 26 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 0 0 0 160.0865 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:7.3,10.1/rA:26OOO1NNCCC3CCCCHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5s6;s3s4s5;s4;s5;s1;s2;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.711075 0.000000 4.395451 4.394901 0.000000 2.377573 3.299224 2.383651 0.000000 3.299481 2.377575 2.383659 2.257323 0.000000 1.480118 2.533806 3.576945 1.437320 2.362570 0.000000 2.533966 1.480121 3.576862 2.362463 1.437327 1.572015 0.000000 3.297072 3.297978 1.258368 1.407618 1.407625 2.365488 2.365538 0.000000 3.082502 4.612470 2.963529 1.459102 3.661125 2.558846 3.786921 2.520202 0.000000 4.613461 3.081641 2.963470 3.661083 1.459106 3.787081 2.558834 2.520198 4.995205 0.000000 1.464889 4.084838 5.787248 3.674338 4.371873 2.453941 3.246753 4.622304 4.311555 5.587404 0.000000 4.084601 1.464898 5.786753 4.371416 3.674415 3.246327 2.453953 4.622895 5.586192 4.311191 3.918042 0.000000 2.118819 2.567281 4.363101 2.129767 3.212459 1.113018 2.223997 3.202927 2.885867 4.586305 2.549549 2.975851 0.000000 2.567732 2.118780 4.363306 3.212487 2.129726 2.224132 1.113010 3.202440 4.586687 2.886351 2.976738 2.549685 2.884308 0.000000 3.980870 5.230536 2.494141 2.076312 3.917591 3.428586 4.402556 2.561543 1.102635 5.063580 5.306836 6.363829 3.868940 5.235960 0.000000 3.632042 4.740602 3.723413 2.128083 4.288220 2.935588 4.220760 3.256198 1.107227 5.636912 4.618662 5.604954 2.835665 5.102610 1.796181 0.000000 2.815075 5.235601 3.706433 2.120811 4.257306 2.855312 4.237857 3.233979 1.104404 5.612767 3.978047 6.047166 3.223989 4.832435 1.798628 1.802855 0.000000 5.231188 3.980481 2.494072 3.917548 2.076318 4.402674 3.428593 2.561534 5.063580 1.102635 6.364689 5.306758 5.235725 3.869165 4.889500 5.756553 5.733084 0.000000 4.742463 3.630566 3.724394 4.288937 2.127989 4.221406 2.935411 3.256153 5.638266 1.107217 5.606918 4.617637 5.102592 2.835928 5.757845 6.373816 6.090611 1.796157 0.000000 5.236382 2.814106 3.705312 4.256500 2.120920 4.237593 2.855465 3.234021 5.611396 1.104415 6.048365 3.977896 4.831406 3.225113 5.731772 6.087537 6.326819 1.798642 1.802859 0.000000 2.138092 4.267655 6.216595 3.916148 4.923202 2.723249 3.726873 5.051579 4.345410 6.219922 1.110985 3.967007 2.350793 3.684391 5.422800 4.383642 4.054647 6.984605 6.386434 6.571913 0.000000 2.147729 3.688508 6.087483 4.153023 4.291362 2.786572 3.024189 4.869124 5.053007 5.320248 1.110896 3.265560 2.891468 2.475035 6.005951 5.364670 4.876270 6.226638 5.231797 5.657719 1.806848 0.000000 2.058219 5.126502 6.419600 4.410215 5.159794 3.367679 4.168111 5.337491 4.874529 6.323468 1.100790 4.944669 3.569678 3.765460 5.821921 5.268784 4.314687 7.053409 6.216094 6.885883 1.804756 1.800962 0.000000 5.126285 2.058243 6.418943 5.159373 4.410291 4.167749 3.367699 5.338448 6.321990 4.873787 4.944634 1.100789 3.764644 3.569738 7.052389 6.213634 6.884345 5.821645 5.267157 4.313972 4.863003 4.302019 5.979141 0.000000 4.267364 2.138098 6.216487 4.922823 3.916353 3.726416 2.723243 5.051910 6.219122 4.345667 3.966940 1.110986 3.683476 2.350849 6.984061 6.384945 6.571317 5.423195 4.383077 4.055676 4.237252 3.078583 4.862985 1.804750 0.000000 3.688150 2.147730 6.086807 4.290702 4.153005 3.023629 2.786591 4.869409 5.318780 5.052707 3.265457 1.110893 2.473975 2.891812 6.225496 5.229861 5.655982 6.005790 5.364125 4.875981 3.078561 2.738651 4.301983 1.800957 1.806849 0.000000 C7H14N2O3 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 0 0 0 160.0865 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:7.3,10.1/rA:26OOO1NNCCC3CCCCHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5s6;s3s4s5;s4;s5;s1;s2;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0309904 0.8561129 0.5652046 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= 5050 NPrTT= 25494 LenC2= 4830 LenP2D= 16602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.69D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.308010725096 -609.192662156115 0.115348568981 -609.471991608206 -0.279329452090 -609.511261721811 -0.039270113606 -609.538047183186 -0.026785461374 -609.543074650641 -0.005027467455 -609.543299987004 -0.000225336363 -609.543313203417 -0.000013216413 -609.543409269034 -0.000096065618 -609.543408934990 0.000000334045 -609.543409595193 -0.000000660204 -609.543409706560 -0.000000111366 -609.543409726445 -0.000000019885 -609.543409726591 -0.000000000147 -609.543409726615 -0.000000000024 -609.543409726612 0.000000000004 -609.543409727 16 6.067786968532e+02 -3.001175643141e+03 9.969929144970e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532977. IVT= 87226 IEndB= 87226 NGot= 2818572288 MDV= 2757693212 LenX= 2757693212 LenY= 2757670867 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453426. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.41D+02 6.05D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 6.22D+01 1.79D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 2.57D-01 6.51D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 9.14D-05 1.14D-03. 45 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 1.22D-08 1.41D-05. 4 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 7.29D-13 9.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 361 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.230 0.004 104.104 0.000 -4.067 77.886 198.593 0.018 152.946 -0.016 -4.952 126.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT830.200S 2017-08-29T07:23:04.000+02:00 -18.77588 -18.77587 -18.72642 -14.02468 -14.02467 -10.01501 -9.99698 -9.99694 -9.95076 -9.95074 -9.91994 -9.91992 -0.97391 -0.94315 -0.94281 -0.87865 -0.83251 -0.69822 -0.66232 -0.65223 -0.61122 -0.60976 -0.56159 -0.51577 -0.47552 -0.46946 -0.45607 -0.43955 -0.41394 -0.40523 -0.40338 -0.38994 -0.38601 -0.37697 -0.37507 -0.37273 -0.34945 -0.33788 -0.33532 -0.33351 -0.29186 -0.28221 -0.23658 -0.21468 -0.21355 -0.20958 -0.19718 0.00053 0.04669 0.04937 0.05957 0.07166 0.08614 0.09662 0.10415 0.10816 0.11805 0.12200 0.13692 0.13754 0.14900 0.16123 0.16208 0.16923 0.17870 0.18128 0.18185 0.18638 0.19213 0.20467 0.21545 0.22839 0.24817 0.24920 0.25843 0.25974 0.26630 0.27241 0.27251 0.29533 0.32065 0.32344 0.34073 0.34674 0.36158 0.37039 0.38308 0.41051 0.41313 0.42473 0.43892 0.44957 0.45683 0.47329 0.53242 0.59270 0.62509 0.63625 0.68010 0.68821 0.71091 0.78683 0.78977 0.80157 0.82543 0.83941 0.84945 0.85252 0.89689 0.89797 0.91872 0.91953 0.94182 0.96104 0.98046 1.01674 1.04037 1.05984 1.07026 1.07541 1.08895 1.09016 1.10676 1.11290 1.11604 1.16525 1.17884 1.18375 1.22535 1.24994 1.37151 1.37738 1.51631 1.67506 1.70053 1.74540 22.37866 22.46222 22.49094 22.52137 22.56203 22.56453 22.60781 31.48399 31.53125 41.52310 41.52460 41.56080 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 24 25 26 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.251113 -0.251168 -0.274286 -0.173955 -0.173986 -0.023362 -0.023269 0.237456 -0.618647 -0.618645 -0.515473 -0.515453 0.218100 0.218102 0.266387 0.217999 0.245705 0.266379 0.217953 0.245771 0.204985 0.201854 0.245910 0.245912 0.205002 0.201842 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 O N N C C C C C C C -0.251113 -0.251168 -0.274286 -0.173955 -0.173986 0.194738 0.194833 0.237456 0.111444 0.111458 0.137276 0.137303 0.00000 2.39523308e+00 1.48580598e-03 5.03435442e-04 1.18230178e+02 3.75888963e-03 1.04104278e+02 1.93854786e-04 -4.06722912e+00 7.78862029e+01 -13.7548 -8.6221 -0.0009 -0.0008 -0.0007 8.3778 45.7672 80.3801 83.3795 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 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|A|A|A|A|A|A|A|A|A 45.5912 80.3346 83.2422 111.5001 121.8444 123.0632 145.8654 150.6321 152.9966 182.2409 247.7793 259.4423 278.3623 293.6176 322.3804 385.0293 415.3894 484.3271 562.5040 563.5686 698.8305 736.9101 800.7351 872.7279 907.0093 967.8748 983.7739 1011.2627 1024.0033 1062.5119 1074.3381 1109.0730 1111.7749 1126.1213 1134.1689 1146.0886 1146.1420 1193.9944 1223.7822 1288.3225 1300.2571 1301.3923 1314.8912 1365.9522 1399.9870 1427.5026 1427.7677 1433.5023 1447.9882 1459.1996 1460.3473 1470.5963 1473.5604 1475.6800 1476.7147 1494.2998 1499.7395 1680.8881 2925.2160 2928.4163 2940.3886 2940.8730 2971.7426 2973.2869 3001.1913 3002.4556 3057.0625 3057.1066 3102.2985 3102.6603 3108.9837 3109.9326 3.1127 2.5339 2.8412 3.8118 2.5580 1.8431 1.0555 1.2032 1.2049 1.6276 2.6812 3.3015 3.8224 3.1181 4.6265 7.3439 4.6049 6.4167 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