Gaussian 09 GINC-KIMIK2025 CBGUSER 000096081 EM64L-G09RevD.01 29-Jun-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 190.2000999999999 0 1 AuxInfo=1/0/N:14,12,13,10,11,8,9,5,6,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25SNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s3;s3;s2;s5s7;s6s7;s4;s4;s10;s11;s12s13;s5;s6;s8;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16301.inp" -scrdir="/scratch/" chk=000096081.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096081 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 3 4 7 24 25 5 6 10 11 8 15 9 16 8 9 17 18 12 19 13 20 14 21 14 22 23 1.782 1.7869 1.4106 1.0114 1.0114 1.3948 1.3948 1.3927 1.3925 1.3949 1.0873 1.395 1.0871 1.3949 1.3948 1.087 1.087 1.3949 1.0871 1.3948 1.0871 1.3947 1.0862 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 7 7 24 1 1 5 1 1 10 3 3 8 3 3 9 2 2 8 5 5 7 6 6 7 4 4 12 4 4 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 24 25 25 5 6 6 10 11 11 8 15 15 9 16 16 8 9 9 7 17 17 7 18 18 12 19 19 13 20 20 14 21 21 14 22 22 13 23 23 101.276 120.0354 120.0272 119.9374 120.0014 120.0031 119.9954 119.8527 119.8291 120.3182 120.0115 121.0361 118.9524 120.002 121.3215 118.6754 120.0003 119.9928 120.0068 119.9886 119.3162 120.6952 119.9957 119.3134 120.6908 119.8406 121.4429 118.7154 119.8469 121.1649 118.9882 119.9976 120.0147 119.9876 119.9919 120.0212 119.9869 120.0048 119.9991 119.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 4 4 3 3 24 24 25 25 1 1 6 6 1 1 5 5 1 1 11 11 1 1 10 10 3 3 15 15 3 3 16 16 2 2 9 9 2 2 8 8 4 4 19 19 4 4 20 20 10 10 21 21 11 11 22 22 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 4 4 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 6 10 11 8 9 8 9 8 15 8 15 9 16 9 16 12 19 12 19 13 20 13 20 7 17 7 17 7 18 7 18 5 17 5 17 6 18 6 18 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 120.0015 -60.0077 -59.9956 119.9839 -0.0606 179.9527 -179.9502 0.0631 179.9988 -0.0554 0.0081 179.9539 -179.9885 -0.3942 0.0022 179.5966 179.9843 -0.4228 0.005 179.5978 -179.977 -0.0288 0.0023 179.9506 -0.0167 179.9812 -179.9636 0.0343 -0.0039 179.9025 -179.6089 0.2975 -179.9717 0.0304 0.015 -179.9829 179.982 0.0769 -0.0047 -179.9098 -0.0067 179.9078 -179.6106 0.3038 -0.0079 179.9873 -179.9573 0.0379 0.0011 179.9861 -179.9134 0.0717 0.0062 -179.9788 -179.989 0.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5578 LenP2D= 18656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.02D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00962 0.01535 0.01552 0.01846 0.01947 0.02012 0.02057 0.02101 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02166 0.02170 0.02193 0.02223 0.02259 0.02410 0.14678 0.15391 0.15978 0.16000 0.16000 0.16000 0.16001 0.16009 0.16014 0.16036 0.16057 0.19677 0.21531 0.22003 0.22083 0.22603 0.23214 0.24032 0.24341 0.24924 0.27209 0.27392 0.30209 0.35120 0.35146 0.35153 0.35167 0.35215 0.35245 0.35267 0.35281 0.35343 0.41622 0.42189 0.42349 0.42699 0.43491 0.45572 0.45724 0.45743 0.46118 0.46366 0.46497 0.46615 0.46700 0.46860 0.51974 RFO step: Lambda=-2.06045482D-08. 1 2 3 0.00255393 0.00000327 0.00000000 0.00000147 0.00000025 0.00000025 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 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 3.47354 3.49796 2.63411 1.91926 1.91931 2.67472 2.67543 2.67093 2.67891 2.66129 2.06927 2.66009 2.06931 2.69620 2.69739 2.07250 2.07268 2.67233 2.06894 2.66890 2.07144 2.67182 2.07145 2.67441 2.07114 2.07009 1.79697 2.10993 2.11029 2.06291 2.09879 2.10158 2.08137 2.15151 2.03462 2.09703 2.10499 2.08477 2.09343 2.10516 2.08502 2.09301 2.10639 2.10653 2.07026 2.10232 2.08966 2.09121 2.10224 2.09044 2.09049 2.08741 2.09652 2.09926 2.09072 2.09686 2.09561 2.10599 2.08145 2.09574 2.10186 2.08345 2.09788 2.08337 2.10037 2.09945 1.68593 -1.51376 -0.09925 3.04883 0.00631 -3.13378 3.13572 -0.00437 3.08810 -0.05338 0.00393 -3.13755 -3.09151 0.05081 -0.00743 3.13489 -3.13464 0.00851 0.00025 -3.13979 3.13318 -0.01129 -0.00213 3.13658 0.00047 -3.13942 -3.14124 0.00206 0.00655 -3.14083 -3.13578 0.00003 -3.14154 -0.00165 -0.00141 3.13847 3.13805 0.00224 -0.00207 -3.13788 0.00153 -3.14150 3.14157 -0.00146 0.00227 3.14111 -3.13644 0.00240 -0.00140 3.14100 -3.14154 0.00085 -0.00052 3.14027 -3.13933 0.00146 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00012 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00011 -0.00001 -0.00002 0.00003 0.00014 -0.00011 -0.00003 0.00018 -0.00014 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00007 -0.00008 0.00003 0.00003 -0.00006 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00334 -0.00332 0.00267 0.00254 -0.00001 0.00004 -0.00009 -0.00004 0.00007 0.00025 0.00006 0.00023 -0.00005 -0.00008 -0.00002 -0.00006 -0.00017 -0.00029 -0.00003 -0.00015 0.00026 0.00039 0.00013 0.00026 -0.00004 0.00001 -0.00022 -0.00016 -0.00003 -0.00003 0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00011 -0.00003 0.00002 0.00010 -0.00010 0.00000 -0.00022 -0.00012 0.00014 0.00005 0.00006 -0.00004 -0.00004 0.00006 -0.00014 -0.00004 -0.00003 -0.00004 -0.00006 0.00000 0.00001 -0.00006 0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00008 -0.00002 0.00005 -0.00003 0.00011 -0.00010 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00003 0.00009 -0.00006 0.00007 -0.00001 -0.00006 -0.00001 -0.00003 0.00003 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00034 -0.00013 -0.00044 -0.00013 -0.00020 -0.00017 0.00009 0.00012 0.00010 -0.00016 -0.00010 -0.00036 -0.00021 -0.00011 -0.00001 0.00010 0.00017 0.00016 -0.00014 -0.00015 -0.00020 -0.00030 0.00009 -0.00001 0.00012 0.00003 0.00038 0.00028 0.00009 -0.00002 -0.00001 -0.00012 0.00000 0.00009 -0.00003 0.00006 -0.00010 0.00001 -0.00007 0.00004 0.00009 -0.00003 0.00010 -0.00002 0.00001 -0.00010 0.00011 -0.00001 0.00001 -0.00003 0.00013 0.00009 -0.00006 -0.00002 0.00005 0.00010 -0.00015 -0.00006 -0.00006 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00006 -0.00003 -0.00002 0.00001 0.00000 0.00006 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00004 -0.00001 0.00025 -0.00021 -0.00003 0.00019 -0.00014 -0.00005 -0.00002 -0.00002 0.00003 0.00006 -0.00005 -0.00001 -0.00005 0.00007 -0.00002 0.00005 -0.00001 -0.00004 -0.00004 -0.00002 0.00006 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00004 -0.00006 0.00002 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00368 -0.00346 0.00224 0.00241 -0.00021 -0.00013 0.00000 0.00008 0.00017 0.00009 -0.00005 -0.00012 -0.00026 -0.00020 -0.00003 0.00004 0.00000 -0.00013 -0.00017 -0.00030 0.00006 0.00009 0.00022 0.00025 0.00008 0.00004 0.00016 0.00012 0.00006 -0.00005 0.00000 -0.00011 0.00004 0.00008 -0.00004 0.00000 -0.00011 0.00000 -0.00003 0.00008 -0.00002 -0.00006 0.00012 0.00008 -0.00009 -0.00010 -0.00012 -0.00013 0.00015 0.00001 0.00019 0.00005 -0.00010 0.00004 -0.00008 0.00005 3.47339 3.49790 2.63405 1.91926 1.91932 2.67469 2.67546 2.67094 2.67897 2.66126 2.06925 2.66010 2.06932 2.69625 2.69736 2.07251 2.07268 2.67234 2.06895 2.66887 2.07145 2.67179 2.07145 2.67443 2.07115 2.07009 1.79699 2.10990 2.11032 2.06290 2.09904 2.10137 2.08135 2.15170 2.03449 2.09698 2.10497 2.08475 2.09346 2.10522 2.08497 2.09300 2.10634 2.10661 2.07024 2.10237 2.08964 2.09117 2.10220 2.09042 2.09055 2.08742 2.09654 2.09922 2.09074 2.09688 2.09557 2.10602 2.08140 2.09576 2.10189 2.08342 2.09788 2.08332 2.10041 2.09945 1.68224 -1.51721 -0.09701 3.05124 0.00609 -3.13392 3.13573 -0.00428 3.08827 -0.05328 0.00388 -3.13767 -3.09177 0.05062 -0.00746 3.13493 -3.13463 0.00838 0.00008 -3.14010 3.13325 -0.01120 -0.00191 3.13683 0.00054 -3.13938 -3.14109 0.00218 0.00661 -3.14087 -3.13578 -0.00008 -3.14150 -0.00158 -0.00145 3.13847 3.13794 0.00224 -0.00210 -3.13780 0.00151 -3.14155 -3.14150 -0.00138 0.00218 3.14101 -3.13656 0.00227 -0.00125 3.14101 -3.14136 0.00091 -0.00061 3.14031 -3.13942 0.00151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.007113 0.002554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.911008e-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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 3 4 7 24 25 5 6 10 11 8 15 9 16 8 9 17 18 12 19 13 20 14 21 14 22 23 1.8381 1.851 1.3939 1.0156 1.0157 1.4154 1.4158 1.4134 1.4176 1.4083 1.095 1.4077 1.095 1.4268 1.4274 1.0967 1.0968 1.4141 1.0948 1.4123 1.0962 1.4139 1.0962 1.4152 1.096 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 7 7 24 1 1 5 1 1 10 3 3 8 3 3 9 2 2 8 5 5 7 6 6 7 4 4 12 4 4 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 24 25 25 5 6 6 10 11 11 8 15 15 9 16 16 8 9 9 7 17 17 7 18 18 12 19 19 13 20 20 14 21 21 14 22 22 13 23 23 102.9587 120.8899 120.9106 118.196 120.2518 120.4117 119.254 123.2726 116.5753 120.151 120.607 119.4484 119.9446 120.6169 119.4626 119.9204 120.6875 120.6954 118.617 120.4542 119.7285 119.8173 120.4496 119.7732 119.7763 119.5996 120.1218 120.2786 119.7892 120.141 120.0697 120.6643 119.2585 120.0772 120.4276 119.3728 120.1994 119.3682 120.3423 120.2895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D53 D54 D55 4 4 3 3 24 24 25 25 1 1 6 6 1 1 5 5 1 1 11 11 1 1 10 10 3 3 15 15 3 3 16 16 2 2 9 9 2 2 8 8 4 4 19 19 4 4 20 20 10 10 21 21 11 11 22 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 4 4 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 6 10 11 8 9 8 9 8 15 8 15 9 16 9 16 12 19 12 19 13 20 13 20 7 17 7 17 7 18 7 18 5 17 5 17 6 18 6 18 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 96.5964 -86.7318 -5.6866 174.6852 0.3614 -179.5526 179.6637 -0.2503 176.9351 -3.0582 0.2249 -179.7684 -177.1307 2.9114 -0.4259 179.6162 -179.6014 0.4876 0.0141 -179.897 179.5182 -0.6468 -0.1223 179.7127 0.0268 -179.8754 -179.98 0.1178 0.3751 -179.9561 -179.6671 0.0016 -179.9967 -0.0946 -0.081 179.8211 179.7971 0.1283 -0.1186 -179.7874 0.0877 -179.9945 -180.0013 -0.0835 0.1302 179.9724 -179.705 0.1373 -0.0801 179.9661 -179.9973 0.0489 -0.0295 179.9243 -179.8704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.2000999999999 AuxInfo=1/0/N:14,12,13,10,11,8,9,5,6,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25SNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s3;s3;s2;s5s7;s6s7;s4;s4;s10;s11;s12s13;s5;s6;s8;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.982350 0.000000 1.782005 4.200345 0.000000 1.786868 6.570016 2.759292 0.000000 2.758010 3.705304 1.394792 3.827392 0.000000 2.758055 3.705314 1.394818 3.227413 2.415818 0.000000 4.571754 1.410596 2.789749 5.223981 2.415896 2.415980 0.000000 4.058339 2.429640 2.416089 4.948504 1.394905 2.789800 1.394891 0.000000 4.058381 2.429477 2.416064 4.500597 2.789651 1.394985 1.394809 2.416034 0.000000 2.758613 6.489911 3.225314 1.392690 3.946673 3.713877 5.246999 4.913285 4.728438 0.000000 2.758169 7.502291 3.823764 1.392543 5.053544 3.946061 6.193296 6.116149 5.238357 2.415940 0.000000 4.058830 7.365288 4.498714 2.412195 5.238860 4.728214 6.236103 6.063889 5.628718 1.394915 2.789751 0.000000 4.058467 8.271121 4.945317 2.412071 6.116140 4.912567 7.050792 7.073674 6.063273 2.789769 1.394829 2.416077 0.000000 4.572090 8.209264 5.221512 2.785222 6.193524 5.246464 7.069572 7.051055 6.235701 2.415886 2.415994 1.394744 1.395034 0.000000 2.911389 4.571467 2.165993 4.100610 1.087315 3.408074 3.394127 2.143929 3.876836 4.154126 5.403373 5.489916 6.486803 6.522928 0.000000 2.916525 4.568368 2.168846 3.049479 3.409740 1.087132 3.392056 3.876709 2.140851 3.759701 3.380994 4.596087 4.291665 4.823381 4.320944 0.000000 4.905564 2.670521 3.396427 5.840724 2.147563 3.876711 2.162215 1.086968 3.405683 5.684983 7.075143 6.821745 8.017119 7.906444 2.453470 4.963662 0.000000 4.905659 2.670219 3.396421 5.154289 3.876571 2.147612 2.162103 3.405676 1.086977 5.398916 5.681220 6.121246 6.371486 6.572098 4.963793 2.448823 4.311671 0.000000 2.916415 6.022253 3.047694 2.168186 3.381339 3.759533 4.823932 4.292315 4.596307 1.087132 3.409594 2.141222 3.876692 3.392239 3.455710 4.103152 4.923742 5.392158 0.000000 2.910722 7.841209 4.096088 2.165144 5.402544 4.152915 6.521934 6.485979 5.488773 3.407805 1.087116 3.876746 2.144084 3.394294 5.765652 3.454961 7.475222 5.879690 4.320230 0.000000 4.913013 7.594860 5.161559 3.397029 5.692533 5.405282 6.581780 6.383050 6.128405 2.154402 3.875951 1.086200 3.400328 2.153960 5.892398 5.396029 7.027507 6.611919 2.460617 4.962935 0.000000 4.912393 9.102486 5.842704 3.396733 7.079252 5.689319 7.909370 8.020450 6.824962 3.875765 2.154224 3.400086 1.085996 2.154044 7.480106 4.929035 8.995748 7.018610 4.962668 2.465045 4.296966 0.000000 5.658134 9.002584 6.255547 3.871266 7.197974 6.196995 7.939322 7.985080 7.096096 3.400086 3.400162 2.153953 2.154182 1.086044 7.535778 5.737291 8.819946 7.340476 4.285551 4.288335 2.480648 2.480775 0.000000 6.547445 1.011415 4.787385 7.220219 4.022935 4.518244 2.107360 2.635345 3.342903 7.052194 8.250202 7.958312 9.036914 8.904995 4.713833 5.454686 2.444382 3.677441 6.456454 8.622630 8.106819 9.914895 9.700523 0.000000 6.547254 1.011403 4.787192 7.004336 4.518089 4.022712 2.107266 3.342983 2.635013 6.959791 7.799865 7.722912 8.487685 8.452386 5.457216 4.709610 3.677711 2.443856 6.606194 8.104970 7.962924 9.243208 9.185773 1.751258 0.000000 1.3208939 0.3317146 0.3078015 -9.90161 -9.90115 -9.90106 -9.90084 -9.90028 -9.90013 -9.90002 -9.89580 -9.89566 -7.67431 -5.69758 -5.69202 -5.68298 -0.83912 -0.79347 -0.77429 -0.72268 -0.68054 -0.67973 -0.67213 -0.61996 -0.56200 -0.54904 -0.54425 -0.51985 -0.47918 -0.47388 -0.46219 -0.41812 -0.40655 -0.39867 -0.39553 -0.38541 -0.37630 -0.37510 -0.35518 -0.34221 -0.33485 -0.30813 -0.30609 -0.30337 -0.29104 -0.26330 -0.23262 -0.22805 -0.22517 -0.19459 -0.16484 -0.03940 -0.03535 -0.03188 -0.01647 0.05235 0.05865 0.06625 0.10412 0.10847 0.11226 0.12441 0.13233 0.13719 0.14364 0.14660 0.15041 0.16242 0.16382 0.17290 0.18321 0.21835 0.22039 0.23017 0.24212 0.25967 0.26919 0.27528 0.28305 0.29173 0.30774 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74099 1.22742 0.97699 1.00793 1.06675 0.86403 1.78903 1.79668 1.81234 0.21183 0.21137 0.20840 0.58802 0.67654 0.88272 0.22353 0.53495 0.90974 1.15903 0.83143 0.80934 0.75787 1.00898 1.08520 1.06046 0.28385 0.37968 0.33008 1.17430 0.81405 0.73795 0.58899 0.85942 0.86480 0.90527 0.06713 0.10760 0.15242 1.17437 0.81398 0.74561 0.58133 0.85956 0.83987 0.91127 0.09643 0.07914 0.10372 1.17438 0.81404 0.75559 0.51350 0.88739 0.85915 0.87660 -0.01350 0.21036 0.17552 1.17438 0.81402 0.75715 0.49363 0.89773 0.84520 0.87954 0.06804 0.04221 0.17539 1.17442 0.81408 0.77192 0.28619 0.83146 0.83792 0.90510 -0.03379 0.00139 -0.11065 1.17427 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13.9817 -1.0506 3.6038 -660.0266 -644.9770 -191.3997 18.3247 32.6340 -4.8600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.2000999999999 AuxInfo=1/0/N:14,12,13,10,11,8,9,5,6,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25SNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s3;s3;s2;s5s7;s6s7;s4;s4;s10;s11;s12s13;s5;s6;s8;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.082787 0.000000 1.838119 4.246031 0.000000 1.851041 6.795500 2.886350 0.000000 2.829046 3.735610 1.415403 3.748940 0.000000 2.831569 3.735515 1.415775 3.648831 2.442604 0.000000 4.689054 1.393912 2.852119 5.456878 2.460849 2.460790 0.000000 4.145862 2.451250 2.452839 4.964206 1.408293 2.824393 1.426766 0.000000 4.147203 2.451896 2.452732 4.886740 2.824483 1.407657 1.427396 2.454374 0.000000 2.880055 6.295134 3.102564 1.413396 3.736984 3.655013 5.079598 4.685293 4.616953 0.000000 2.789959 8.206875 4.211179 1.417618 5.078806 4.934699 6.862005 6.347354 6.230247 2.453593 0.000000 4.182509 7.367688 4.507093 2.443758 5.060881 4.943485 6.257298 5.909036 5.804981 1.414135 2.823931 0.000000 4.121656 9.048624 5.327906 2.448194 6.114129 5.948685 7.767888 7.291317 7.150042 2.829198 1.412322 2.442239 0.000000 4.682401 8.686954 5.456130 2.833372 6.114875 5.960316 7.515642 7.112412 6.976263 2.457278 2.453995 1.413868 1.415235 0.000000 2.949551 4.620867 2.174022 3.808208 1.095009 3.433636 3.452369 2.172981 3.919482 3.921963 4.998959 5.171131 6.024557 6.104843 0.000000 2.953880 4.620694 2.174531 3.632781 3.433692 1.095034 3.452279 3.919412 2.172170 3.784274 4.736968 4.967607 5.724530 5.829156 4.335937 0.000000 5.000431 2.694845 3.443145 5.771162 2.172071 3.921086 2.189649 1.096719 3.451530 5.438122 7.122188 6.578392 8.019924 7.791581 2.498736 5.016091 0.000000 5.003085 2.694956 3.443485 5.653266 3.921279 2.172060 2.189853 3.451244 1.096815 5.334056 6.936843 6.412478 7.791490 7.570550 5.016268 2.498502 4.363302 0.000000 3.038325 5.251420 2.581829 2.179332 3.033865 3.022040 4.090921 3.764920 3.752185 1.094838 3.446163 2.181677 3.924035 3.448767 3.404655 3.387908 4.519859 4.501750 0.000000 2.884299 8.759941 4.586788 2.184434 5.493921 5.349088 7.380757 6.833307 6.715598 3.446856 1.096158 3.920081 2.178899 3.446388 5.351324 5.084848 7.612294 7.424622 4.352112 0.000000 5.051226 7.306838 5.054377 3.433269 5.455566 5.356872 6.345980 6.085696 5.993211 2.171772 3.920072 1.096162 3.438308 2.180375 5.625559 5.456926 6.676813 6.527244 2.501931 5.016222 0.000000 4.960231 10.124889 6.317420 3.438122 7.121434 6.940831 8.830869 8.337821 8.181043 3.925171 2.171253 3.438760 1.096002 2.182786 6.975519 6.645930 9.058050 8.801230 5.020007 2.499142 4.349337 0.000000 5.777621 9.543326 6.508277 3.928818 7.121283 6.957779 8.432301 8.056775 7.908633 3.449812 3.446766 2.182623 2.183290 1.095447 7.097250 6.805355 8.694658 8.450373 4.353705 4.351319 2.516610 2.519047 0.000000 6.660967 1.015630 4.846441 7.373120 4.066831 4.560249 2.104307 2.667276 3.375832 6.842358 8.788468 7.885590 9.615372 9.222466 4.781290 5.515122 2.478079 3.707695 5.784138 9.348805 7.778929 10.696139 10.060247 0.000000 6.662033 1.015655 4.846768 7.336345 4.560541 4.067026 2.104536 3.375330 2.668163 6.809003 8.728869 7.830018 9.539635 9.147946 5.515455 4.781383 3.707636 2.478461 5.777856 9.288345 7.727025 10.609767 9.975930 1.742938 0.000000 1.4578786 0.3034561 0.2766442 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5524 LenP2D= 18315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.20D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -915.643374261612 -915.720190411758 -0.076816150145 -915.880315389626 -0.160124977868 -915.876145863722 0.004169525904 -915.888836600059 -0.012690736337 -915.891244150848 -0.002407550789 -915.891279900564 -0.000035749716 -915.891294580213 -0.000014679649 -915.891469330412 -0.000174750199 -915.891469952148 -0.000000621736 -915.891469827340 0.000000124808 -915.891470205620 -0.000000378280 -915.891470215899 -0.000000010279 -915.891470216220 -0.000000000321 -915.891470216253 -0.000000000033 -915.891470216279 -0.000000000026 -915.891470216279 0.000000000000 -915.891470216 17 9.129165784527e+02 -3.930937981030e+03 1.211608665601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.84696886e-01 -1.21953839e+00 6.11112538e-02 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 16 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004792200 0.038362474 -0.004064661 0.010757358 0.007112215 -0.000153632 0.001215481 -0.002246722 0.001813738 -0.001638369 -0.002475552 0.000197589 -0.004939635 0.004170645 0.008030557 -0.002938679 -0.007196581 -0.009362753 -0.033716425 -0.022148680 0.001598154 -0.001639893 0.010703055 0.011945122 0.011001098 -0.004239985 -0.013266224 -0.003167670 -0.005439504 0.013681966 0.005217311 0.006639793 -0.012465067 -0.000714003 -0.006271151 0.008049414 0.008975555 -0.001976209 -0.005508442 0.010530339 -0.009828217 -0.000205090 0.003274662 0.003821959 0.002985622 0.005393771 0.001014389 -0.002592190 -0.005017577 0.000133771 0.004120924 -0.001877277 -0.004701390 -0.004134069 -0.005527300 0.002849252 0.002064504 -0.003057867 0.004470514 -0.003525273 -0.000158387 -0.003641725 0.005421151 0.004315820 -0.000319509 -0.005043603 0.004864815 -0.004812722 0.000401873 -0.003479897 -0.001207908 0.001176907 -0.002465432 -0.002772209 -0.001166514 0.038362474 0.008516983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -915.903728494323 -915.903760570709 -0.000032076386 -915.903760632416 -0.000000061707 -915.903760654838 -0.000000022422 -915.903760681806 -0.000000026968 -915.903760682433 -0.000000000628 -915.903760682449 -0.000000000016 -915.903760682448 0.000000000002 -915.903760682449 -0.000000000002 -915.903760682 9 9.120555598041e+02 -3.892374586246e+03 1.192782198857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 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 V V V V V V V V -88.080614 -14.016813 -9.960230 -9.929790 -9.924768 -9.910913 -9.910865 -9.906636 -9.906486 -9.902051 -9.901354 -9.901129 -9.898319 -9.897265 -7.681883 -5.705309 -5.699954 -5.691038 -0.849241 -0.779004 -0.767318 -0.710149 -0.680177 -0.670013 -0.665565 -0.617882 -0.562438 -0.547288 -0.537962 -0.516716 -0.481557 -0.479909 -0.456422 -0.419588 -0.396577 -0.395607 -0.395078 -0.382410 -0.378002 -0.369561 -0.355808 -0.342682 -0.324271 -0.307489 -0.306114 -0.295815 -0.290602 -0.264172 -0.245840 -0.229971 -0.219551 -0.181826 -0.176785 -0.042579 -0.032987 -0.029587 -0.026257 0.025019 0.043953 0.053029 0.098585 0.101548 0.105092 0.109576 0.125406 0.138805 0.146271 0.147911 0.153470 0.160321 0.162340 0.163393 0.170095 0.215473 0.216424 0.222951 0.239552 0.262541 0.267620 0.275994 0.279939 0.297486 0.301510 0.307398 0.318239 0.326112 0.338052 0.340827 0.344361 0.349311 0.358015 0.365051 0.373437 0.377588 0.382366 0.390237 0.394234 0.402911 0.409212 0.416400 0.421768 0.431085 0.433464 0.439661 0.444368 0.446626 0.459730 0.475558 0.482674 0.501805 0.509282 0.520624 0.536367 0.579727 0.593323 0.600227 0.617131 0.620777 0.630641 0.642547 0.664829 0.672997 0.692690 0.719317 0.745527 0.771786 0.784874 0.796445 0.834283 0.887920 0.904258 0.915848 0.929784 0.934246 0.942759 0.972402 1.001044 1.017514 1.031076 1.042727 1.070414 1.104452 1.130644 1.173323 1.180068 1.201052 1.275827 1.311738 1.322706 1.398969 1.468615 1.498079 5.158734 5.175849 5.270806 7.525871 22.280639 22.304296 22.523943 22.554668 22.557756 22.570744 22.629840 22.647351 22.676832 22.683153 22.773230 22.780849 31.484359 191.791948 121.095998 22.047037 15.958133 15.956139 15.955940 15.954954 15.955653 15.955123 15.955352 15.956356 15.956028 15.955615 15.955112 15.956385 18.392551 17.452180 17.460746 17.472685 1.850092 1.576066 1.535782 1.828374 1.601076 1.620348 1.684028 1.992006 1.395284 1.556831 1.501770 1.583841 1.253910 1.383586 1.119249 1.478690 1.338289 1.410003 1.383414 1.385430 1.187480 1.170349 1.372036 1.212985 0.975819 1.352072 1.555440 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22735 0.97803 1.00712 1.07610 0.86450 1.78822 1.79947 1.80783 0.21205 0.21096 0.20954 0.57492 0.71042 0.81865 0.26412 0.64985 0.84609 1.15902 0.83142 0.81031 0.75717 1.02132 1.09451 1.04096 0.28933 0.38509 0.30575 1.17437 0.81407 0.73593 0.60834 0.83329 0.85777 0.89458 0.10999 0.14163 0.11115 1.17449 0.81399 0.74854 0.62154 0.87294 0.86020 0.82034 0.01067 0.05991 0.18276 1.17444 0.81406 0.75805 0.51777 0.87126 0.84889 0.87824 0.00944 0.21838 0.10671 1.17444 0.81405 0.75813 0.51480 0.87386 0.82854 0.89596 0.03204 0.08143 0.21098 1.17446 0.81413 0.77084 0.31387 0.81386 0.83705 0.89957 -0.00493 0.00458 -0.11862 1.17432 0.81417 0.74547 0.52863 0.88902 0.85373 0.89024 0.17693 0.15501 0.16995 1.17432 0.81417 0.74559 0.52895 0.88528 0.87104 0.87634 0.16189 0.22635 0.11443 1.17437 0.81410 0.75278 0.52086 0.94710 0.86073 0.80946 0.13075 0.01537 0.14661 1.17438 0.81414 0.75247 0.52598 0.89667 0.89147 0.82754 -0.05383 0.20407 0.22354 1.17443 0.81414 0.75623 0.52305 0.91166 0.88028 0.80770 -0.03747 0.18636 0.22403 1.17443 0.81418 0.75730 0.51183 0.93108 0.86557 0.80236 0.13111 0.05533 0.16907 1.17441 0.81421 0.75435 0.51847 0.92308 0.87258 0.81144 0.08236 0.10733 0.18538 0.51381 0.23286 0.51379 0.23243 0.51449 0.26509 0.51444 0.26508 0.51246 0.23171 0.51476 0.24692 0.51618 0.25986 0.51604 0.25837 0.51594 0.25759 0.49511 0.19671 0.49508 0.19667 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 S N C C C C C C C C C C C C H H H H H H H H H H H 0.213741 -0.694890 -0.281137 -0.165383 -0.197235 -0.184243 0.495184 -0.397475 -0.398353 -0.172131 -0.256430 -0.240414 -0.212266 -0.243607 0.253328 0.253787 0.220424 0.220476 0.255836 0.238324 0.223965 0.225594 0.226470 0.308185 0.308247 0.00000 -1.35350708e+00 -9.74918154e-01 5.02183891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4403 -2.4780 1.2764 4.4278 -63.0938 -87.7162 -87.5748 8.3919 -5.0562 1.3832 16.3678 -8.2546 -8.1132 8.3919 -5.0562 1.3832 -81.5532 -30.6158 43.0026 -10.7759 -53.7642 36.2479 -22.3428 -10.9733 16.6024 -21.4516 -3359.7833 -687.8304 -470.4624 169.9177 -135.0762 -63.7439 88.9964 5.6322 104.3383 -724.3127 -744.7412 -181.1934 4.2485 29.9305 -21.8710 0 -915.9037607 3.637E-9 1.36E-5 12.169077,-6.1370749,-6.0320021,6.2391799,-3.7591624,1.0283746 C01 [X(C12H11N1S1)] -1.3535071 -0.9749182 0.5021839 @ -0.000000860 -0.000017221 0.000007363 0.000018229 0.000020013 -0.000021850 0.000011015 0.000050149 0.000037551 -0.000043758 -0.000006258 -0.000009179 0.000010991 -0.000002979 -0.000003671 -0.000009102 0.000007574 -0.000012546 -0.000016546 -0.000028600 -0.000010417 0.000007745 0.000003938 -0.000009931 0.000001788 -0.000003184 0.000005277 0.000011542 -0.000014582 0.000005512 0.000016197 0.000011942 0.000015458 0.000009777 0.000004239 -0.000009345 -0.000006478 0.000008695 0.000012952 -0.000004240 -0.000020289 0.000002411 0.000002634 -0.000019306 0.000007259 0.000002766 0.000017510 -0.000004171 -0.000006569 -0.000009813 0.000004004 0.000004453 0.000013188 -0.000015939 -0.000002737 -0.000001080 0.000004835 0.000007496 0.000007207 0.000016763 -0.000005309 -0.000010239 -0.000005863 0.000000210 0.000001896 0.000008342 -0.000002600 -0.000004370 -0.000001929 -0.000001859 -0.000007839 -0.000008848 -0.000004786 -0.000000592 -0.000014038 190.2000999999999 AuxInfo=1/0/N:14,12,13,10,11,8,9,5,6,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25SNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s3;s3;s2;s5s7;s6s7;s4;s4;s10;s11;s12s13;s5;s6;s8;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000096081 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.2000999999999 0 1 AuxInfo=1/0/N:14,12,13,10,11,8,9,5,6,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25SNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s3;s3;s2;s5s7;s6s7;s4;s4;s10;s11;s12s13;s5;s6;s8;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15473.inp" -scrdir="/scratch/" chk=000096081-Freq.chk nprocshared=4 mem=7GB #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 000096081 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000141 0.000044 0.099952 0.034159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.514606e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.6330585066 170 392 170 53 53 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 25 25 25 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 0 190.2000999999999 AuxInfo=1/0/N:14,12,13,10,11,8,9,5,6,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25SNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s3;s3;s2;s5s7;s6s7;s4;s4;s10;s11;s12s13;s5;s6;s8;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.082787 0.000000 1.838119 4.246032 0.000000 1.851041 6.795500 2.886349 0.000000 2.829046 3.735611 1.415402 3.748939 0.000000 2.831569 3.735515 1.415775 3.648830 2.442604 0.000000 4.689054 1.393913 2.852119 5.456877 2.460849 2.460790 0.000000 4.145862 2.451250 2.452839 4.964206 1.408294 2.824393 1.426766 0.000000 4.147203 2.451897 2.452733 4.886740 2.824484 1.407657 1.427396 2.454375 0.000000 2.880055 6.295135 3.102564 1.413395 3.736985 3.655012 5.079598 4.685293 4.616953 0.000000 2.789960 8.206875 4.211179 1.417618 5.078806 4.934700 6.862005 6.347354 6.230247 2.453594 0.000000 4.182509 7.367688 4.507094 2.443758 5.060882 4.943485 6.257298 5.909036 5.804981 1.414134 2.823931 0.000000 4.121656 9.048624 5.327905 2.448193 6.114129 5.948685 7.767887 7.291316 7.150041 2.829197 1.412322 2.442239 0.000000 4.682401 8.686955 5.456130 2.833372 6.114875 5.960315 7.515642 7.112412 6.976263 2.457277 2.453995 1.413868 1.415235 0.000000 2.949550 4.620867 2.174021 3.808207 1.095008 3.433636 3.452368 2.172980 3.919482 3.921963 4.998959 5.171131 6.024555 6.104843 0.000000 2.953880 4.620694 2.174532 3.632781 3.433691 1.095034 3.452279 3.919412 2.172169 3.784273 4.736969 4.967606 5.724530 5.829156 4.335936 0.000000 5.000431 2.694845 3.443145 5.771162 2.172071 3.921086 2.189649 1.096718 3.451530 5.438123 7.122188 6.578393 8.019924 7.791581 2.498737 5.016090 0.000000 5.003085 2.694956 3.443486 5.653266 3.921280 2.172061 2.189853 3.451245 1.096815 5.334057 6.936844 6.412479 7.791490 7.570551 5.016268 2.498502 4.363302 0.000000 3.038326 5.251420 2.581830 2.179332 3.033865 3.022040 4.090921 3.764920 3.752185 1.094838 3.446163 2.181677 3.924034 3.448767 3.404655 3.387907 4.519859 4.501751 0.000000 2.884299 8.759941 4.586787 2.184435 5.493921 5.349088 7.380756 6.833307 6.715598 3.446856 1.096158 3.920082 2.178900 3.446389 5.351323 5.084848 7.612294 7.424623 4.352113 0.000000 5.051227 7.306838 5.054377 3.433269 5.455567 5.356872 6.345980 6.085696 5.993211 2.171772 3.920072 1.096162 3.438307 2.180375 5.625559 5.456926 6.676813 6.527245 2.501931 5.016222 0.000000 4.960231 10.124890 6.317420 3.438123 7.121434 6.940831 8.830869 8.337822 8.181043 3.925171 2.171253 3.438760 1.096003 2.182786 6.975518 6.645930 9.058050 8.801231 5.020007 2.499143 4.349337 0.000000 5.777622 9.543327 6.508277 3.928819 7.121283 6.957779 8.432300 8.056775 7.908633 3.449811 3.446766 2.182623 2.183290 1.095447 7.097250 6.805354 8.694658 8.450373 4.353705 4.351320 2.516610 2.519047 0.000000 6.660967 1.015630 4.846442 7.373120 4.066831 4.560249 2.104308 2.667276 3.375833 6.842358 8.788468 7.885590 9.615372 9.222466 4.781291 5.515123 2.478079 3.707695 5.784138 9.348805 7.778930 10.696140 10.060247 0.000000 6.662032 1.015655 4.846768 7.336344 4.560540 4.067025 2.104535 3.375329 2.668162 6.809003 8.728869 7.830018 9.539634 9.147946 5.515455 4.781383 3.707635 2.478460 5.777855 9.288344 7.727025 10.609767 9.975930 1.742938 0.000000 C12H11NS 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 0 190.2000999999999 AuxInfo=1/0/N:14,12,13,10,11,8,9,5,6,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25SNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s3;s3;s2;s5s7;s6s7;s4;s4;s10;s11;s12s13;s5;s6;s8;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4578784 0.3034561 0.2766442 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= 6105 NPrTT= 30707 LenC2= 5524 LenP2D= 18315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.20D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -915.657867110361 -915.721750926234 -0.063883815873 -915.887721344806 -0.165970418572 -915.882367786802 0.005353558005 -915.900882338705 -0.018514551904 -915.903566621504 -0.002684282799 -915.903624543388 -0.000057921884 -915.903652095169 -0.000027551781 -915.903653036486 -0.000000941317 -915.903727562095 -0.000074525609 -915.903727874790 -0.000000312695 -915.903727784605 0.000000090185 -915.903727921046 -0.000000136441 -915.903727924031 -0.000000002986 -915.903727924166 -0.000000000135 -915.903727924180 -0.000000000014 -915.903727924155 0.000000000026 -915.903727924 17 9.120558174391e+02 -3.892375230097e+03 1.192782626227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147912. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.95D-15 1.28D-09 XBig12= 4.71D+02 1.06D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 5.98D+01 1.36D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 5.81D-01 8.46D-02. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 5.03D-04 2.30D-03. 58 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 8.25D-08 3.02D-05. 11 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 7.12D-12 3.29D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 1.55D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 371 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.769 -13.679 129.331 3.679 0.367 101.954 404.545 -47.862 270.569 10.807 0.853 197.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1069.500S 2017-06-29T15:37:59.000+02:00 -88.08060 -14.01682 -9.96022 -9.92978 -9.92476 -9.91091 -9.91087 -9.90664 -9.90648 -9.90205 -9.90134 -9.90112 -9.89832 -9.89726 -7.68187 -5.70529 -5.69994 -5.69102 -0.84924 -0.77900 -0.76732 -0.71014 -0.68018 -0.67001 -0.66556 -0.61788 -0.56244 -0.54729 -0.53796 -0.51671 -0.48156 -0.47991 -0.45642 -0.41959 -0.39657 -0.39560 -0.39507 -0.38241 -0.37800 -0.36956 -0.35581 -0.34268 -0.32426 -0.30749 -0.30611 -0.29581 -0.29060 -0.26417 -0.24583 -0.22997 -0.21955 -0.18182 -0.17678 -0.04257 -0.03298 -0.02958 -0.02626 0.02503 0.04396 0.05303 0.09858 0.10155 0.10509 0.10958 0.12541 0.13881 0.14628 0.14792 0.15347 0.16032 0.16235 0.16339 0.17010 0.21549 0.21643 0.22296 0.23956 0.26255 0.26762 0.27608 0.27994 0.29750 0.30155 0.30742 0.31825 0.32613 0.33806 0.34084 0.34435 0.34930 0.35802 0.36506 0.37344 0.37763 0.38238 0.39022 0.39423 0.40291 0.40927 0.41639 0.42185 0.43110 0.43346 0.43966 0.44438 0.44662 0.45974 0.47557 0.48268 0.50183 0.50928 0.52063 0.53638 0.57972 0.59331 0.60024 0.61714 0.62078 0.63064 0.64255 0.66478 0.67288 0.69268 0.71932 0.74557 0.77180 0.78490 0.79644 0.83432 0.88792 0.90424 0.91586 0.92979 0.93425 0.94276 0.97241 1.00108 1.01750 1.03106 1.04275 1.07041 1.10446 1.13068 1.17333 1.18010 1.20107 1.27584 1.31174 1.32272 1.39896 1.46862 1.49808 5.15875 5.17589 5.27084 7.52589 22.28065 22.30430 22.52395 22.55468 22.55777 22.57075 22.62984 22.64736 22.67684 22.68316 22.77323 22.78086 31.48435 191.79197 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 S N C C C C C C C C C C C C H H H H H H H H H H H 0.213570 -0.694923 -0.280968 -0.165156 -0.197285 -0.184274 0.495307 -0.397702 -0.398220 -0.172302 -0.256391 -0.240361 -0.212271 -0.243620 0.253304 0.253778 0.220456 0.220434 0.255859 0.238304 0.223937 0.225590 0.226477 0.308199 0.308257 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S N C C C C C C C C C C C C 0.213570 -0.078467 -0.280968 -0.165156 0.056019 0.069503 0.495307 -0.177246 -0.177786 0.083557 -0.018087 -0.016424 0.013319 -0.017144 0.00000 -1.42108827e+00 1.00763344e+00 1.33459114e-02 2.34769397e+02 -1.36788412e+01 1.29330897e+02 3.67904611e+00 3.66626068e-01 1.01953928e+02 -10.4357 -0.0018 -0.0005 0.0022 5.3502 10.5271 16.3393 35.5362 47.7368 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 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 13.8217 35.4988 47.7321 140.8535 170.7600 236.9092 238.9873 304.1953 379.3448 384.7900 387.7432 400.0973 402.4016 413.1073 429.1349 468.9543 521.4127 609.7179 627.1566 632.1205 667.7395 694.0174 715.3825 743.8827 814.6225 814.9247 826.6699 841.2960 904.3342 944.1704 957.4317 969.8591 982.8104 987.6755 990.0655 1015.7635 1016.9934 1061.6662 1078.7729 1083.4884 1122.1315 1169.8532 1182.8228 1186.3422 1291.9022 1305.9366 1314.7350 1375.3622 1377.2471 1425.3048 1427.3440 1460.3791 1492.8405 1571.9700 1585.1316 1591.8286 1618.7222 1644.4016 3121.7797 3122.6095 3124.9827 3128.5773 3141.7042 3152.3420 3154.1203 3159.0069 3164.5513 3566.1769 3705.8967 4.2862 3.6508 5.4601 5.0286 4.6249 5.7571 5.3721 5.2926 1.2458 2.7827 1.0539 7.6411 3.3113 2.7555 8.3429 3.2108 2.5960 6.4371 6.7400 6.9345 6.8331 2.2587 3.2893 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