Gaussian 09 GINC-KIMIK2097 CBGUSER 000154818 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.12709999999998 0 1 AuxInfo=1/0/N:7,13,11,12,9,10,5,8,4,6,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.1,12.2,13.2/rA:26N2N2N1CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;s4;s4;s4;s1s5;s6;s6;s9;s10;s11s12;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6896.inp" -scrdir="/scratch/" chk=000154818.chk nprocshared=8 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 000154818 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 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 8 3 5 6 7 14 8 15 16 9 10 17 18 19 20 21 11 22 12 23 13 24 13 25 26 1.2444 1.4635 1.1407 1.5457 1.519 1.5343 1.0985 1.5283 1.0957 1.0994 1.3814 1.3814 1.0959 1.0951 1.0957 1.0971 1.0952 1.3949 1.0858 1.3949 1.0834 1.3949 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 5 5 5 6 6 7 4 4 4 8 8 15 4 4 9 4 4 4 17 17 18 1 1 1 5 5 20 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 6 7 14 7 14 14 8 15 16 15 16 16 9 10 10 17 18 19 18 19 19 5 20 21 20 21 21 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 115.8328 113.284 109.8127 107.6378 110.5372 108.2753 107.0485 114.3681 112.126 107.5594 109.8241 107.4004 104.9935 119.0139 119.0197 121.9664 111.4228 110.829 111.0789 108.018 107.6069 107.7254 109.9074 109.4022 110.3542 108.6733 111.3179 107.1145 119.0117 121.4968 119.4915 119.0231 123.3684 117.5866 120.006 120.0002 119.9938 119.9959 120.0404 119.9626 119.9968 119.9998 120.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 1 1 2 2 3 3 26 26 -1 -2 180.1646 estimate D2E/DX2|estimate D2E/DX2 180.3579 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 D54 D55 D56 D57 D58 D59 D60 2 2 2 6 6 6 7 7 7 14 14 14 5 5 7 7 14 14 5 5 5 6 6 6 14 14 14 4 4 4 15 15 15 16 16 16 4 4 10 10 4 4 9 9 6 6 22 22 6 6 23 23 9 9 24 24 10 10 25 25 1 1 1 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 20 21 8 15 16 8 15 16 8 15 16 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 1 20 21 1 20 21 1 20 21 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 176.8521 -63.9014 53.708 -61.3565 64.5213 179.456 174.5192 -59.6029 55.3317 58.3165 -175.8056 -60.871 146.2458 -33.7299 -90.0257 89.9986 26.938 -153.0377 62.9188 -57.3976 -177.1164 -62.7884 176.8951 57.1763 179.4924 59.1759 -60.5428 -58.0185 -177.7101 64.5578 174.9098 55.2182 -62.5139 61.2584 -58.4332 -176.1653 -179.9817 0.1287 -0.0067 -179.8963 179.9949 -1.7473 0.0199 178.2778 -0.0172 -179.9485 179.8747 -0.0566 -0.0092 179.6066 -178.3677 1.2482 0.0276 -179.8908 179.9589 0.0405 -0.0142 179.9041 -179.6304 0.288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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= 5460 NPrTT= 27807 LenC2= 5144 LenP2D= 17783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.41D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00236 0.00277 0.00326 0.00403 0.01694 0.02045 0.02157 0.02161 0.02166 0.02184 0.02221 0.02263 0.02291 0.03517 0.03912 0.04791 0.04966 0.05198 0.05425 0.05511 0.05681 0.05777 0.08381 0.08546 0.11066 0.11549 0.12475 0.13735 0.15548 0.15778 0.16001 0.16009 0.16012 0.16017 0.16045 0.16145 0.16387 0.18714 0.21993 0.22012 0.22036 0.22261 0.23458 0.25314 0.26601 0.28410 0.29219 0.29704 0.31823 0.33781 0.33908 0.33981 0.34111 0.34168 0.34208 0.34245 0.34378 0.35226 0.35265 0.35266 0.35330 0.35626 0.36896 0.42453 0.43341 0.46444 0.46630 0.48544 0.52314 0.85911 1.25486 RFO step: Lambda=-4.96013069D-08. 1 2 3 0.00150037 0.00000224 0.00000000 0.00000130 0.00000010 0.00000010 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 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 D54 D55 D56 D57 D58 D59 D60 2.38844 2.84995 2.24876 2.94109 2.89419 2.92864 2.09256 2.90150 2.09388 2.09149 2.68005 2.68483 2.09051 2.09000 2.08699 2.09487 2.09420 2.67312 2.07308 2.66859 2.07387 2.67063 2.07125 2.67403 2.07154 2.07073 2.07722 1.95071 1.92529 1.86340 1.95284 1.88216 1.88548 1.98511 1.91502 1.90204 1.88445 1.90286 1.87097 2.10510 2.11534 2.06274 1.94608 1.93132 1.93631 1.88063 1.87884 1.88832 1.88008 1.91650 1.91585 1.92775 1.92782 1.89592 2.11312 2.07915 2.09091 2.11174 2.09130 2.08011 2.09652 2.09146 2.09520 2.09805 2.09209 2.09304 2.08419 2.09977 2.09923 3.21057 3.31200 -3.09948 -0.99932 1.08383 -1.06136 1.05128 3.09497 3.03737 -1.13318 0.91052 0.99286 3.10550 -1.13399 2.00592 -1.13147 -2.10815 1.03764 -0.03702 3.10878 1.06957 -1.02338 -3.11957 -1.11367 3.07657 0.98038 3.10036 1.00741 -1.08878 -1.07753 3.11261 1.01478 3.07601 0.98296 -1.11486 1.04887 -1.04418 3.14118 3.14069 0.00006 -0.00498 3.13758 -3.14154 -0.00757 0.00415 3.13812 0.00291 -3.13940 -3.13965 0.00122 -0.00126 3.13807 -3.13528 0.00405 0.00011 -3.14091 -3.14076 0.00140 -0.00092 3.14010 -3.14025 0.00077 -0.00005 0.00009 -0.00013 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 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 -0.00013 -0.00003 -0.00011 -0.00003 0.00009 0.00007 0.00003 0.00007 -0.00002 0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00006 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00015 0.00006 -0.00003 -0.00004 0.00003 -0.00018 -0.00009 0.00017 -0.00013 0.00013 -0.00003 -0.00006 -0.00009 0.00003 0.00006 0.00007 -0.00006 -0.00007 0.00000 0.00005 0.00001 0.00002 0.00013 -0.00018 0.00014 -0.00006 -0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00014 -0.00011 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00044 0.00035 0.00296 0.00322 0.00313 -0.00030 -0.00007 -0.00011 -0.00040 -0.00017 -0.00021 -0.00021 0.00003 -0.00001 0.00053 0.00055 0.00069 0.00071 0.00046 0.00049 -0.00009 -0.00011 -0.00003 -0.00030 -0.00031 -0.00024 -0.00020 -0.00021 -0.00014 0.00051 0.00026 0.00026 0.00025 0.00000 0.00000 0.00026 0.00001 0.00001 0.00009 0.00006 0.00007 0.00004 0.00000 0.00011 0.00002 0.00013 -0.00011 -0.00005 -0.00008 -0.00002 -0.00008 0.00007 -0.00019 -0.00005 0.00005 0.00025 0.00000 0.00019 0.00004 -0.00016 -0.00010 -0.00030 0.00001 0.00025 0.00001 -0.00003 -0.00002 0.00007 -0.00001 -0.00007 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00006 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00005 0.00001 0.00006 -0.00005 0.00000 -0.00003 -0.00001 -0.00006 0.00003 0.00003 0.00003 -0.00009 -0.00001 -0.00012 0.00010 0.00001 0.00010 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00009 0.00056 0.00063 0.00067 -0.00054 -0.00055 -0.00051 -0.00050 -0.00050 -0.00047 -0.00051 -0.00051 -0.00048 -0.00002 0.00004 -0.00003 0.00003 -0.00006 0.00000 0.00017 0.00016 0.00016 0.00018 0.00017 0.00017 0.00020 0.00019 0.00019 0.00013 0.00014 -0.00005 0.00013 0.00014 -0.00006 0.00015 0.00016 -0.00004 -0.00004 -0.00004 -0.00010 -0.00010 0.00004 -0.00004 0.00010 0.00002 0.00006 -0.00006 0.00006 -0.00006 -0.00006 -0.00006 0.00002 0.00002 -0.00002 -0.00009 0.00010 0.00003 0.00002 0.00009 0.00002 0.00009 -0.00012 0.00021 -0.00010 -0.00006 0.00007 0.00014 0.00003 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00006 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00015 0.00007 0.00000 -0.00008 0.00004 -0.00019 -0.00008 0.00017 -0.00009 0.00012 -0.00009 -0.00005 -0.00003 -0.00002 0.00006 0.00005 -0.00007 -0.00013 0.00003 0.00008 0.00004 -0.00007 0.00012 -0.00030 0.00025 -0.00005 0.00005 -0.00003 0.00004 -0.00001 -0.00003 0.00012 -0.00009 0.00000 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00042 0.00044 0.00352 0.00384 0.00380 -0.00085 -0.00061 -0.00062 -0.00090 -0.00067 -0.00068 -0.00072 -0.00048 -0.00049 0.00051 0.00059 0.00065 0.00074 0.00040 0.00048 0.00008 0.00005 0.00013 -0.00012 -0.00014 -0.00007 0.00000 -0.00002 0.00005 0.00065 0.00040 0.00021 0.00038 0.00014 -0.00006 0.00042 0.00017 -0.00002 0.00005 0.00003 -0.00003 -0.00005 0.00004 0.00007 0.00012 0.00015 -0.00005 -0.00011 -0.00003 -0.00008 -0.00013 0.00001 -0.00017 -0.00003 0.00004 0.00017 0.00010 0.00022 0.00005 -0.00007 -0.00009 -0.00021 2.38833 2.85016 2.24866 2.94103 2.89426 2.92878 2.09258 2.90149 2.09388 2.09152 2.68002 2.68483 2.09049 2.09000 2.08699 2.09486 2.09420 2.67317 2.07307 2.66866 2.07385 2.67063 2.07126 2.67405 2.07155 2.07074 2.07718 1.95086 1.92537 1.86340 1.95276 1.88220 1.88529 1.98503 1.91520 1.90195 1.88457 1.90278 1.87093 2.10506 2.11532 2.06280 1.94613 1.93125 1.93618 1.88066 1.87892 1.88837 1.88002 1.91662 1.91555 1.92800 1.92777 1.89597 2.11309 2.07919 2.09091 2.11171 2.09143 2.08002 2.09653 2.09149 2.09516 2.09804 2.09212 2.09303 2.08420 2.09976 2.09923 3.21015 3.31244 -3.09597 -0.99548 1.08763 -1.06221 1.05066 3.09435 3.03647 -1.13385 0.90984 0.99215 3.10502 -1.13448 2.00643 -1.13088 -2.10750 1.03838 -0.03662 3.10926 1.06965 -1.02333 -3.11944 -1.11378 3.07643 0.98031 3.10036 1.00738 -1.08873 -1.07688 3.11301 1.01499 3.07640 0.98310 -1.11492 1.04929 -1.04401 3.14116 3.14074 0.00009 -0.00501 3.13752 -3.14150 -0.00750 0.00427 3.13828 0.00286 -3.13951 -3.13968 0.00114 -0.00139 3.13808 -3.13545 0.00403 0.00015 -3.14075 -3.14066 0.00163 -0.00087 3.14003 -3.14034 0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000017 0.009572 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.738657e-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 R23 R24 R25 R26 1 1 2 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 8 3 5 6 7 14 8 15 16 9 10 17 18 19 20 21 11 22 12 23 13 24 13 25 26 1.2639 1.5081 1.19 1.5564 1.5315 1.5498 1.1073 1.5354 1.108 1.1068 1.4182 1.4208 1.1063 1.106 1.1044 1.1086 1.1082 1.4146 1.097 1.4122 1.0974 1.4132 1.0961 1.415 1.0962 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 5 5 5 6 6 7 4 4 4 8 8 15 4 4 9 4 4 4 17 17 18 1 1 1 5 5 20 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 6 7 14 7 14 14 8 15 16 15 16 16 9 10 10 17 18 19 18 19 19 5 20 21 20 21 21 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 119.016 111.7676 110.3111 106.7652 111.8896 107.8397 108.0301 113.7384 109.7226 108.9789 107.9711 109.026 107.1988 120.6131 121.2001 118.1863 111.5023 110.6566 110.9422 107.7522 107.6498 108.193 107.7209 109.8072 109.7703 110.4522 110.456 108.6281 121.0728 119.1267 119.8005 120.9939 119.8229 119.1818 120.1219 119.8319 120.0462 120.2094 119.8679 119.9226 119.4152 120.308 120.2768 -DE/DX = 0.0|-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 A44 1 2 3 26 -1 183.9519 -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 D53 D54 D55 D56 D57 D58 D59 2 2 2 6 6 6 7 7 7 14 14 14 5 5 7 7 14 14 5 5 5 6 6 6 14 14 14 4 4 4 15 15 15 16 16 16 4 4 10 10 4 4 9 9 6 6 22 22 6 6 23 23 9 9 24 24 10 10 25 1 1 1 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 20 21 8 15 16 8 15 16 8 15 16 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 1 20 21 1 20 21 1 20 21 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 -177.5872 -57.2568 62.0991 -60.8115 60.2337 177.3286 174.0286 -64.9262 52.1687 56.8868 177.932 -64.9731 114.931 -64.8283 -120.7881 59.4526 -2.1209 178.1198 61.2819 -58.6352 -178.738 -63.8085 176.2744 56.1716 177.6373 57.7202 -62.3826 -61.7377 178.3392 58.1428 176.2426 56.3195 -63.8769 60.0961 -59.827 179.9765 179.9483 0.0035 -0.2853 179.7699 -179.997 -0.4338 0.238 179.8012 0.1667 -179.8745 -179.8888 0.07 -0.0721 179.7983 -179.6381 0.2323 0.0064 -179.9609 -179.9523 0.0803 -0.0529 179.9144 -179.9233 -DE/DX = 0.0|-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|-DE/DX = 0.0|-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 0 162.12709999999998 AuxInfo=1/0/N:7,13,11,12,9,10,5,8,4,6,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.1,12.2,13.2/rA:26N2N2N1CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;s4;s4;s4;s1s5;s6;s6;s9;s10;s11s12;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.244415 0.000000 2.385083 1.140680 0.000000 2.987077 4.132100 5.222357 0.000000 2.449635 3.593735 4.689393 1.545740 0.000000 3.644189 4.530767 5.468870 1.519033 2.559897 0.000000 4.348675 5.553068 6.670189 1.534285 2.520127 2.509329 0.000000 1.463511 2.297305 3.300295 2.583479 1.528289 3.119792 3.910571 0.000000 4.245170 4.956647 5.770220 2.500229 3.763993 1.381373 3.311076 4.112606 0.000000 4.269920 5.038069 5.890124 2.500329 2.909181 1.381404 3.310927 3.331831 2.415986 0.000000 5.287166 5.802591 6.453301 3.782008 4.891209 2.392256 4.529722 5.064972 1.394882 2.789632 0.000000 5.307269 5.872544 6.561003 3.782155 4.268558 2.392411 4.529589 4.454584 2.789881 1.394868 2.416017 0.000000 5.747107 6.215484 6.820874 4.281461 5.094264 2.762428 5.029426 5.207763 2.416129 2.415944 1.394939 1.394881 0.000000 2.613943 3.717643 4.789417 1.098453 2.150546 2.135543 2.132803 2.792634 2.592141 3.348497 3.966399 4.497386 4.742021 0.000000 3.396004 4.431924 5.461422 2.205811 1.095674 2.882101 2.788173 2.161464 4.235613 2.749589 5.199343 4.080888 5.137187 3.081422 0.000000 2.674618 3.855332 4.965871 2.150186 1.099373 3.479977 2.684916 2.132881 4.580794 3.961501 5.813054 5.338756 6.127977 2.451819 1.741373 0.000000 4.995153 6.182327 7.288488 2.187083 2.801596 2.797398 1.095912 4.258179 3.779856 3.146688 4.797478 4.316199 5.018605 3.062462 2.623774 3.071831 0.000000 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0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:7,13,11,12,9,10,5,8,4,6,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.1,12.2,13.2/rA:26N2N2N1CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;s4;s4;s4;s1s5;s6;s6;s9;s10;s11s12;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.263908 0.000000 2.445576 1.189992 0.000000 3.004124 4.196290 5.344979 0.000000 2.457959 3.645733 4.829277 1.556357 0.000000 3.684104 4.650273 5.691456 1.531539 2.556512 0.000000 4.356852 5.596539 6.753995 1.549769 2.549221 2.552880 0.000000 1.508127 2.391875 3.512395 2.589145 1.535406 3.093450 3.938061 0.000000 3.878132 4.569251 5.421756 2.563036 3.616663 1.418220 3.656797 3.696156 0.000000 4.759928 5.692017 6.724309 2.572654 3.188112 1.420753 3.140731 3.800138 2.435849 0.000000 5.044655 5.547926 6.253071 3.869588 4.809814 2.466407 4.839968 4.748543 1.414553 2.819688 0.000000 5.749620 6.504001 7.411688 3.873573 4.492947 2.465570 4.459745 4.827581 2.818104 1.412159 2.442106 0.000000 5.876021 6.446826 7.207044 4.387291 5.172035 2.855767 5.171622 5.237400 2.450440 2.451001 1.413236 1.415035 0.000000 2.584715 3.709833 4.792032 1.107333 2.154686 2.147302 2.165711 2.773223 2.598665 3.455980 4.011650 4.612723 4.839332 0.000000 3.413895 4.501799 5.651395 2.194062 1.108033 2.806976 2.829773 2.152911 4.060599 2.907661 5.059482 4.185822 5.115693 3.079536 0.000000 2.684584 3.873955 5.032364 2.183481 1.106770 3.501995 2.713887 2.165728 4.522909 4.179218 5.799610 5.532428 6.227901 2.505807 1.782668 0.000000 5.016643 6.255391 7.435235 2.209614 2.823747 2.858262 1.106252 4.288478 4.153635 2.917440 5.154154 4.217097 5.185235 3.100734 2.654722 3.064532 0.000000 4.436650 5.685279 6.830553 2.198696 2.789298 3.511463 1.105979 4.197642 4.539803 4.179849 5.812374 5.532877 6.233816 2.495261 3.192752 2.491985 1.786917 0.000000 5.024024 6.207887 7.314027 2.201127 3.518297 2.789107 1.104388 4.772910 3.606300 3.411015 4.685672 4.535016 5.078795 2.529258 3.839959 3.739867 1.784467 1.790410 0.000000 2.153224 2.701217 3.662326 3.544824 2.185377 4.086734 4.731452 1.108556 4.754238 4.579179 5.716286 5.568611 6.078060 3.792954 2.470643 2.509152 4.941909 4.866086 5.665876 0.000000 2.152488 2.731423 3.704963 2.836354 2.185160 2.744052 4.290342 1.108203 3.152568 3.296123 3.962658 4.075692 4.368688 3.116289 2.520633 3.091944 4.557457 4.790922 4.996930 1.800511 0.000000 3.510557 4.102416 4.872391 2.755695 3.823820 2.174714 3.892665 3.769136 1.097025 3.430475 2.178728 3.915126 3.442558 2.325176 4.516080 4.562687 4.622246 4.586766 3.792149 4.860970 3.410976 0.000000 5.100957 6.123483 7.216979 2.783039 3.084733 2.184894 2.992555 3.962313 3.435132 1.097443 3.917042 2.170219 3.439238 3.838256 2.481447 3.949805 2.414627 3.939823 3.460240 4.565146 3.656157 4.343564 0.000000 5.546248 5.862810 6.398417 4.740512 5.694111 3.454737 5.739888 5.472279 2.178266 3.915723 1.096056 3.437745 2.179386 4.684484 6.043355 6.644750 6.151816 6.660218 5.497218 6.439704 4.673738 2.504996 5.013093 0.000000 6.658427 7.410312 8.315783 4.748158 5.215697 3.454971 5.164261 5.596606 3.914301 2.176627 3.436770 1.096210 2.179804 5.584705 4.708805 6.228719 4.715075 6.223947 5.268496 6.208015 4.846044 5.011325 2.493182 4.345936 0.000000 6.849093 7.318336 7.987081 5.483071 6.232240 3.951547 6.231508 6.214844 3.445062 3.444778 2.181964 2.183251 1.095782 5.913307 6.125557 7.300547 6.196080 7.305100 6.085035 7.003794 5.278292 4.349324 4.343109 2.515015 2.514329 0.000000 1.1002438 0.4828251 0.3856887 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= 155 155 155 155 155 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 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= 5460 NPrTT= 27807 LenC2= 5123 LenP2D= 17662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.93D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -552.019575094418 -552.026520894308 -0.006945799889 -552.069076725282 -0.042555830975 -551.540706204694 0.528370520588 -552.253032168761 -0.712325964067 -552.285564591572 -0.032532422811 -552.289512212977 -0.003947621405 -552.289896989889 -0.000384776912 -552.289918642619 -0.000021652730 -552.289922680546 -0.000004037928 -552.290006704494 -0.000084023948 -552.290006035314 0.000000669181 -552.290006819122 -0.000000783808 -552.290007046555 -0.000000227433 -552.290007122973 -0.000000076418 -552.290007124518 -0.000000001545 -552.290007124606 -0.000000000088 -552.290007124616 -0.000000000010 -552.290007125 18 5.503399041984e+02 -2.769781025385e+03 9.242314935018e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 2818572288 MDV= 2743490114 LenX= 2743490114 LenY= 2743465337 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.06242176e-01 5.83843162e-01 -5.67830569e-01 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 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002755203 0.015442696 0.022674118 -0.045244200 0.060821056 -0.006788014 0.060618474 -0.084015372 0.004594044 0.002763004 0.002477499 -0.003961953 0.006540895 0.001886192 0.010878854 0.032419851 0.030819618 0.003870625 -0.002231656 0.002948682 0.001561712 -0.009380872 0.008855157 -0.015689088 -0.008558081 -0.011428329 0.013018699 -0.013771534 -0.008643457 -0.018141392 -0.005461295 -0.006382898 0.010999237 -0.005464490 -0.003017606 -0.010992729 -0.009136598 -0.010678751 -0.002526077 0.004584117 -0.002368693 0.003510781 -0.004441339 -0.000946051 -0.005624807 0.003514013 0.004483858 0.002073455 -0.003726324 0.001617954 -0.005543033 0.004711052 0.005580276 0.001317478 -0.004245910 -0.000327328 0.004285784 0.005657109 0.001679782 -0.007488036 -0.006847439 -0.006238735 -0.001923819 0.004242361 0.002857618 0.005351770 0.005589114 0.005607184 -0.003186803 -0.002640024 -0.003965943 0.005052465 -0.002425012 -0.001882816 -0.006348613 -0.004310013 -0.005181592 -0.000974657 0.084015372 0.016865493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -552.306414195645 -552.306504087504 -0.000089891858 -552.306504958549 -0.000000871045 -552.306499118964 0.000005839584 -552.306505684284 -0.000006565319 -552.306710050152 -0.000204365868 -552.306710599044 -0.000000548892 -552.306710574293 0.000000024751 -552.306710595536 -0.000000021243 -552.306710606610 -0.000000011074 -552.306710608202 -0.000000001592 -552.306710608292 -0.000000000090 -552.306710608289 0.000000000003 -552.306710608 13 5.494391747513e+02 -2.743892468333e+03 9.118875535259e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 2818572288 MDV= 2743490114 LenX= 2743490114 LenY= 2743465337 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 V V V V V V V V -14.153853 -14.070414 -14.053832 -9.952148 -9.913877 -9.910137 -9.908318 -9.907716 -9.907421 -9.906709 -9.905709 -9.904185 -9.887301 -1.039391 -0.898867 -0.781443 -0.743589 -0.696115 -0.674636 -0.656695 -0.595771 -0.561839 -0.544810 -0.515127 -0.488713 -0.456743 -0.453294 -0.447333 -0.421374 -0.406884 -0.402300 -0.387751 -0.384586 -0.374844 -0.369358 -0.351924 -0.340234 -0.331174 -0.322330 -0.309425 -0.302469 -0.288316 -0.283983 -0.254598 -0.227356 -0.219731 -0.216378 -0.078046 -0.041802 -0.038689 -0.035948 0.060822 0.080833 0.091078 0.091557 0.099334 0.118641 0.124773 0.129907 0.132501 0.137885 0.149575 0.153567 0.159558 0.171556 0.180087 0.183137 0.194926 0.200120 0.206798 0.209159 0.220113 0.238521 0.247004 0.264243 0.271373 0.278194 0.293389 0.303228 0.313106 0.318306 0.322353 0.331954 0.336653 0.349151 0.358757 0.367722 0.380144 0.383496 0.396795 0.400060 0.405868 0.413397 0.419787 0.428200 0.436712 0.452418 0.460130 0.474296 0.476556 0.492978 0.517118 0.526469 0.531279 0.545486 0.553417 0.586877 0.612365 0.617692 0.638069 0.646812 0.657200 0.691194 0.695639 0.710796 0.749251 0.771943 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15981 0.83033 0.88402 0.79436 0.95780 0.92042 0.99917 0.14877 0.15010 0.22165 1.15953 0.83071 0.89949 0.49978 1.01108 0.99233 0.99996 0.17273 0.16491 0.28337 1.16054 0.82957 0.96040 0.82953 0.93398 0.90253 0.81778 0.22540 0.20157 0.20746 1.17430 0.81407 0.72123 0.61548 0.86314 0.86135 0.90290 0.06897 0.02346 0.16095 1.17431 0.81418 0.72733 0.62646 0.88644 0.87399 0.89732 0.12112 0.11961 0.17027 1.17443 0.81395 0.75616 0.40578 0.83282 0.86801 0.87093 0.00501 -0.07018 -0.16047 1.17426 0.81430 0.72431 0.70934 0.91275 0.86801 0.92120 0.21258 0.15300 0.23311 1.17438 0.81416 0.73966 0.66452 0.90091 0.93928 0.77693 0.15880 0.16382 0.07592 1.17440 0.81404 0.75270 0.55484 0.85074 0.87183 0.88684 0.20990 0.11857 0.21771 1.17438 0.81404 0.75029 0.54640 0.84492 0.88638 0.88425 0.13573 0.18695 0.17737 1.17442 0.81414 0.75587 0.52038 0.83595 0.88396 0.88156 0.09400 0.15441 0.10507 1.17442 0.81413 0.75467 0.53053 0.84622 0.86984 0.88703 0.17372 0.04020 0.15186 1.17442 0.81417 0.75460 0.53619 0.85003 0.88307 0.86991 0.17702 0.13786 0.04807 0.51539 0.24180 0.51252 0.28385 0.51193 0.26794 0.51170 0.28219 0.51078 0.27332 0.51021 0.25846 0.51282 0.25302 0.50994 0.23795 0.51580 0.24248 0.51710 0.25578 0.51600 0.25742 0.51636 0.26008 0.51588 0.25561 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 N N N C C C C C C C C C C H H H H H H H H H H H H H -0.066434 -0.013887 -0.068767 -0.205868 -0.411017 0.503560 -0.722859 -0.408380 -0.451576 -0.400695 -0.219783 -0.242626 -0.245341 0.242807 0.203632 0.220131 0.206110 0.215900 0.231325 0.234162 0.252113 0.241722 0.227122 0.226575 0.223564 0.228507 0.00000 -6.81180904e-01 4.98682087e-01 -7.91118496e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7314 1.2675 -2.0108 2.9407 -87.5852 -77.0902 -74.3471 8.3700 -3.6020 -1.0418 -7.9110 2.5840 5.3271 8.3700 -3.6020 -1.0418 -47.3922 -17.6272 -11.3679 -20.1593 7.5609 -38.0108 -3.9650 -5.9743 -3.9719 9.0100 -2728.1223 -1085.0754 -409.7093 171.7091 -175.2234 53.1423 55.3254 -123.3179 45.6606 -628.5180 -470.8762 -247.7262 56.8782 -68.7136 3.0514 0 -552.3067106 6.384E-9 3.053E-5 -5.8816409,1.9211059,3.960535,6.2228926,-2.6780179,-0.7745561 C01 [X(C10H13N3)] -0.6811809 0.4986821 -0.7911185 @ 0.000049946 -0.000056793 0.000105791 0.000063723 -0.000042258 0.000012581 -0.000090815 0.000084178 -0.000032304 0.000048147 -0.000028202 -0.000027105 -0.000029147 -0.000029352 0.000006615 -0.000039409 -0.000031802 0.000023625 -0.000028254 0.000041376 0.000000425 -0.000027627 0.000029423 -0.000110156 0.000028443 0.000038007 -0.000000903 0.000033766 0.000039311 -0.000003179 -0.000015090 -0.000013651 -0.000005755 -0.000021990 0.000002961 -0.000013505 0.000008109 -0.000010821 -0.000001092 0.000001910 0.000009456 0.000014230 0.000007263 0.000010649 -0.000004103 0.000008395 0.000006908 0.000005120 0.000009553 0.000001775 0.000008532 0.000008109 -0.000004176 0.000001080 0.000003474 -0.000010296 0.000007403 0.000009212 -0.000012376 0.000007187 0.000001789 -0.000002037 0.000017540 -0.000007990 -0.000002454 0.000002557 -0.000007956 -0.000011821 -0.000004796 -0.000002423 -0.000007713 -0.000003638 -0.000001935 -0.000002543 -0.000006507 -0.000009202 0.000002248 0.000000358 162.12709999999998 AuxInfo=1/0/N:7,13,11,12,9,10,5,8,4,6,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.1,12.2,13.2/rA:26N2N2N1CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;s4;s4;s4;s1s5;s6;s6;s9;s10;s11s12;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000154818 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.12709999999998 0 1 AuxInfo=1/0/N:7,13,11,12,9,10,5,8,4,6,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.1,12.2,13.2/rA:26N2N2N1CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;s4;s4;s4;s1s5;s6;s6;s9;s10;s11s12;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17561.inp" -scrdir="/scratch/" chk=000154818-Freq.chk nprocshared=8 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 000154818 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 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000058 0.025157 0.007663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.653849e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.2590500597 156 364 156 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 0 162.12709999999998 AuxInfo=1/0/N:7,13,11,12,9,10,5,8,4,6,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.1,12.2,13.2/rA:26N2N2N1CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;s4;s4;s4;s1s5;s6;s6;s9;s10;s11s12;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.263909 0.000000 2.445576 1.189992 0.000000 3.004123 4.196290 5.344979 0.000000 2.457958 3.645733 4.829277 1.556357 0.000000 3.684104 4.650274 5.691456 1.531539 2.556512 0.000000 4.356851 5.596539 6.753995 1.549770 2.549221 2.552880 0.000000 1.508126 2.391875 3.512395 2.589145 1.535406 3.093450 3.938061 0.000000 3.878132 4.569251 5.421756 2.563036 3.616664 1.418220 3.656797 3.696156 0.000000 4.759927 5.692017 6.724308 2.572653 3.188112 1.420752 3.140731 3.800138 2.435849 0.000000 5.044655 5.547926 6.253071 3.869588 4.809814 2.466407 4.839968 4.748543 1.414553 2.819688 0.000000 5.749619 6.504001 7.411687 3.873573 4.492948 2.465570 4.459746 4.827581 2.818103 1.412160 2.442106 0.000000 5.876021 6.446826 7.207044 4.387291 5.172035 2.855766 5.171622 5.237400 2.450439 2.451001 1.413236 1.415034 0.000000 2.584715 3.709833 4.792032 1.107333 2.154686 2.147302 2.165711 2.773224 2.598666 3.455980 4.011649 4.612723 4.839332 0.000000 3.413895 4.501799 5.651395 2.194062 1.108034 2.806976 2.829774 2.152911 4.060599 2.907661 5.059482 4.185822 5.115692 3.079537 0.000000 2.684583 3.873955 5.032363 2.183481 1.106770 3.501995 2.713887 2.165727 4.522909 4.179218 5.799610 5.532428 6.227901 2.505807 1.782669 0.000000 5.016642 6.255391 7.435234 2.209613 2.823747 2.858262 1.106252 4.288477 4.153635 2.917440 5.154154 4.217097 5.185235 3.100733 2.654722 3.064531 0.000000 4.436650 5.685280 6.830554 2.198697 2.789298 3.511463 1.105978 4.197642 4.539803 4.179848 5.812374 5.532876 6.233815 2.495261 3.192753 2.491986 1.786916 0.000000 5.024024 6.207887 7.314026 2.201127 3.518296 2.789107 1.104388 4.772910 3.606300 3.411014 4.685672 4.535016 5.078794 2.529258 3.839959 3.739866 1.784467 1.790410 0.000000 2.153223 2.701216 3.662326 3.544823 2.185377 4.086734 4.731451 1.108556 4.754238 4.579179 5.716286 5.568612 6.078060 3.792954 2.470644 2.509152 4.941909 4.866085 5.665876 0.000000 2.152488 2.731423 3.704963 2.836354 2.185161 2.744053 4.290343 1.108204 3.152568 3.296123 3.962658 4.075692 4.368688 3.116290 2.520633 3.091944 4.557457 4.790923 4.996930 1.800511 0.000000 3.510557 4.102416 4.872391 2.755695 3.823820 2.174715 3.892666 3.769136 1.097025 3.430475 2.178727 3.915125 3.442558 2.325177 4.516081 4.562688 4.622247 4.586767 3.792149 4.860971 3.410976 0.000000 5.100956 6.123483 7.216978 2.783039 3.084733 2.184894 2.992555 3.962312 3.435132 1.097444 3.917043 2.170220 3.439238 3.838256 2.481447 3.949804 2.414627 3.939823 3.460239 4.565146 3.656157 4.343564 0.000000 5.546248 5.862810 6.398417 4.740511 5.694111 3.454737 5.739887 5.472279 2.178266 3.915723 1.096055 3.437745 2.179386 4.684483 6.043355 6.644750 6.151816 6.660217 5.497217 6.439704 4.673739 2.504995 5.013093 0.000000 6.658427 7.410313 8.315783 4.748158 5.215697 3.454971 5.164262 5.596607 3.914301 2.176628 3.436770 1.096211 2.179804 5.584705 4.708804 6.228719 4.715075 6.223947 5.268496 6.208015 4.846045 5.011325 2.493183 4.345936 0.000000 6.849093 7.318337 7.987081 5.483071 6.232241 3.951547 6.231508 6.214845 3.445062 3.444779 2.181965 2.183251 1.095782 5.913307 6.125557 7.300548 6.196080 7.305100 6.085035 7.003795 5.278292 4.349324 4.343110 2.515015 2.514329 0.000000 C10H13N3 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 0 162.12709999999998 AuxInfo=1/0/N:7,13,11,12,9,10,5,8,4,6,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.1,12.2,13.2/rA:26N2N2N1CCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;s4;s4;s4;s1s5;s6;s6;s9;s10;s11s12;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1002438 0.4828251 0.3856887 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= 5460 NPrTT= 27807 LenC2= 5123 LenP2D= 17662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.93D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -552.052077736372 -552.047768988523 0.004308747849 -552.125591368929 -0.077822380406 -551.100552581671 1.025038787258 -552.198003291544 -1.097450709873 -552.287329871008 -0.089326579464 -552.303066491846 -0.015736620838 -552.306249377419 -0.003182885574 -552.306422399101 -0.000173021681 -552.306433661337 -0.000011262236 -552.306702759109 -0.000269097772 -552.306703158772 -0.000000399663 -552.306702244439 0.000000914333 -552.306703319641 -0.000001075202 -552.306703481904 -0.000000162263 -552.306703485888 -0.000000003984 -552.306703486111 -0.000000000224 -552.306703486146 -0.000000000035 -552.306703486155 -0.000000000009 -552.306703486 19 5.494392378611e+02 -2.743892623636e+03 9.118876322288e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 2818572288 MDV= 2743489854 LenX= 2743489854 LenY= 2743465077 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= 12246 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= 2818571868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930947. 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= 12246 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= 6.32D-15 1.23D-09 XBig12= 2.80D+02 6.72D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.32D-15 1.23D-09 XBig12= 3.39D+02 4.00D+00. 78 vectors produced by pass 2 Test12= 6.32D-15 1.23D-09 XBig12= 1.56D+00 1.40D-01. 78 vectors produced by pass 3 Test12= 6.32D-15 1.23D-09 XBig12= 8.71D-04 2.58D-03. 45 vectors produced by pass 4 Test12= 6.32D-15 1.23D-09 XBig12= 1.47D-07 3.47D-05. 4 vectors produced by pass 5 Test12= 6.32D-15 1.23D-09 XBig12= 6.92D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 6.32D-15 1.23D-09 XBig12= 1.40D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 363 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.572 4.591 139.078 17.084 10.193 95.264 261.479 49.138 300.597 49.736 32.452 175.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT843.400S Fri Sep 1 01:10:57 2017 -14.15385 -14.07041 -14.05384 -9.95215 -9.91388 -9.91013 -9.90831 -9.90771 -9.90742 -9.90671 -9.90571 -9.90418 -9.88730 -1.03939 -0.89887 -0.78144 -0.74359 -0.69611 -0.67464 -0.65670 -0.59577 -0.56184 -0.54481 -0.51513 -0.48871 -0.45674 -0.45329 -0.44733 -0.42137 -0.40688 -0.40230 -0.38775 -0.38459 -0.37485 -0.36936 -0.35192 -0.34023 -0.33117 -0.32233 -0.30942 -0.30247 -0.28831 -0.28398 -0.25460 -0.22736 -0.21974 -0.21638 -0.07804 -0.04180 -0.03869 -0.03595 0.06082 0.08084 0.09108 0.09156 0.09934 0.11864 0.12477 0.12991 0.13250 0.13789 0.14958 0.15357 0.15956 0.17156 0.18009 0.18314 0.19493 0.20011 0.20680 0.20916 0.22013 0.23853 0.24701 0.26425 0.27136 0.27819 0.29339 0.30322 0.31311 0.31832 0.32236 0.33195 0.33665 0.34915 0.35877 0.36772 0.38018 0.38349 0.39682 0.40007 0.40588 0.41340 0.41981 0.42821 0.43671 0.45240 0.46013 0.47429 0.47655 0.49298 0.51712 0.52647 0.53127 0.54547 0.55340 0.58689 0.61236 0.61769 0.63802 0.64680 0.65723 0.69122 0.69564 0.71079 0.74923 0.77196 0.85482 0.87614 0.90432 0.91259 0.93405 0.94991 0.96568 1.00250 1.01552 1.02949 1.06887 1.09131 1.10585 1.11894 1.14386 1.14896 1.18310 1.20932 1.23139 1.25703 1.27629 1.34075 1.37904 1.41794 1.50561 1.50747 22.31866 22.50526 22.55135 22.55591 22.60837 22.63233 22.65588 22.68103 22.69398 22.77959 31.11236 31.50869 31.54020 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 N N N C C C C C C C C C C H H H H H H H H H H H H H -0.066401 -0.013892 -0.068777 -0.205746 -0.410923 0.503666 -0.723001 -0.408485 -0.451568 -0.400794 -0.219842 -0.242655 -0.245254 0.242793 0.203615 0.220091 0.206139 0.215919 0.231331 0.234180 0.252130 0.241698 0.227140 0.226584 0.223587 0.228464 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N C C C C C C C C C C -0.066401 -0.013892 -0.068777 0.037047 0.012783 0.503666 -0.069611 0.077825 -0.209870 -0.173655 0.006742 -0.019068 -0.016789 0.00000 7.78263893e-01 6.06020626e-01 6.04894308e-01 1.41571921e+02 4.59053622e+00 1.39078202e+02 1.70844496e+01 1.01933413e+01 9.52635183e+01 -4.9580 -0.0006 0.0004 0.0005 5.8858 12.5770 23.4270 31.1743 54.6339 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 23.1645 29.6323 54.6097 104.4370 110.9411 190.7922 205.1648 221.3924 237.3685 278.1799 339.2769 403.0658 420.5583 483.4573 489.8388 550.2798 554.1032 582.3151 617.3241 706.4832 723.3651 770.4012 790.7224 842.6383 852.8245 910.4901 919.6876 974.8864 983.9754 989.7041 994.6288 1011.6953 1028.1538 1055.2373 1077.4875 1099.0570 1124.0850 1171.6593 1172.8241 1187.8891 1212.7399 1240.4614 1261.1076 1295.1130 1310.0846 1342.8588 1347.1007 1356.2341 1385.9190 1392.3727 1442.9155 1449.3969 1462.3325 1476.1467 1476.4944 1486.8492 1592.2622 1612.6600 2036.9954 2965.2765 2975.4499 2988.2168 3000.9335 3026.7514 3051.4927 3069.0144 3081.9996 3112.9545 3117.6914 3131.8283 3142.8242 3161.8649 7.0259 3.9779 6.8838 4.5461 3.4884 3.8425 3.5861 2.8180 1.1298 2.3778 2.6717 2.8072 3.5870 5.8341 4.3606 2.9393 3.1764 6.3367 6.4097 1.6652 3.2330 1.9787 3.1340 2.0978 1.2515 1.6003 1.4677 1.3962 1.6770 5.0534 1.3181 2.3357 2.0958 1.9991 1.8873 1.9311 2.3700 1.0669 1.1755 1.1103 1.7051 1.5190 8.1145 1.3750 1.3394 1.3239 1.4019 1.5341 3.1334 1.3407 2.0638 1.1006 1.0815 1.0959 1.2671 1.5819 5.9313 6.1380 13.2216 1.0562 1.0358 1.0632 1.0822 1.1045 1.1025 1.0991 1.0997 1.0863 1.0870 1.0908 1.0958 1.1014 0.0022 0.0021 0.0121 0.0292 0.0253 0.0824 0.0889 0.0814 0.0375 0.1084 0.1812 0.2687 0.3738 0.8034 0.6165 0.5244 0.5746 1.2660 1.4392 0.4897 0.9967 0.6919 1.1545 0.8776 0.5363 0.7816 0.7314 0.7818 0.9567 2.9164 0.7683 1.4085 1.3053 1.3116 1.2910 1.3743 1.7644 0.8629 0.9527 0.9231 1.4775 1.3771 7.6035 1.3588 1.3544 1.4066 1.4989 1.6625 3.5461 1.5314 2.5316 1.3622 1.3627 1.4070 1.6276 2.0604 8.8599 9.4050 32.3231 5.4715 5.4029 5.5934 5.7423 5.9617 6.0486 6.0994 6.1547 6.2024 6.2253 6.3037 6.3770 6.4876 0.5307 0.2611 0.6376 3.2287 1.6832 2.8875 1.6823 4.0268 0.2445 0.2559 2.1985 0.0153 1.7913 8.3412 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