Gaussian 09 GINC-KIMIK2075 CBGUSER 000224668 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.18419999999992 0 1 AuxInfo=1/0/N:13,10,11,8,9,14,7,6,12,15,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SO1O1NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s7s8;s7s9;s2s4;s7;s1s12;s1s3s5;s8;s9;s10;s11;s4;s13;s13;s13;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26190.inp" -scrdir="/scratch/" chk=000224668.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224668 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 12 15 6 12 20 15 26 27 8 9 10 11 13 10 16 11 17 18 19 14 21 22 23 24 25 1.8002 1.8053 1.2156 1.2132 1.4345 1.3992 1.0352 1.3729 1.0079 1.012 1.4106 1.4048 1.4046 1.4034 1.4943 1.3933 1.0883 1.3945 1.0955 1.0889 1.0895 1.5191 1.0981 1.0977 1.1001 1.1151 1.1112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 12 15 15 26 4 4 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 2 2 4 7 7 7 21 21 22 1 1 1 12 12 24 1 1 3 1 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 13 13 13 14 14 14 14 14 14 15 15 15 15 12 20 20 26 27 27 8 9 9 11 13 13 10 16 16 11 17 17 8 18 18 9 19 19 4 14 14 21 22 23 22 23 23 12 24 25 24 25 25 3 5 5 101.168 125.6483 115.5763 118.6768 123.5482 120.0041 116.4323 117.1194 122.7312 120.1482 119.1715 120.3809 120.4433 119.6069 120.6646 119.7285 119.4873 120.4541 120.0585 120.6809 119.9079 119.4112 120.905 119.9291 119.1659 124.364 121.672 113.9504 112.2071 112.3296 110.6627 106.9072 107.1857 107.2578 108.4898 107.779 112.0327 109.3534 112.9747 106.0469 122.3335 112.8318 124.8345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 12 12 20 20 6 6 20 20 26 26 27 27 4 4 9 9 4 4 8 8 11 11 13 13 10 10 13 13 10 10 10 11 11 11 6 6 16 16 6 6 17 17 2 2 2 4 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 6 6 6 6 12 12 12 12 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 24 25 3 5 8 9 8 9 2 14 2 14 1 3 1 3 10 16 10 16 11 17 11 17 8 18 8 18 9 19 9 19 21 22 23 21 22 23 7 18 7 18 7 19 7 19 1 24 25 1 24 25 -89.9062 151.7876 35.4968 5.8205 -174.3462 177.8627 -2.5283 1.5403 -178.8507 2.0174 -179.3109 178.2361 -3.0921 -0.0372 179.7913 -178.5607 1.2677 179.5169 -0.4609 -0.1027 179.9195 -179.5264 0.5563 0.0711 -179.8461 -0.086 179.8774 -179.3347 0.6287 0.0541 -179.9059 179.3023 -0.6577 -150.0599 -29.5781 90.2677 30.701 151.1829 -88.9713 0.1104 -179.8532 -179.9116 0.1248 -0.0472 179.9131 179.8704 -0.1693 -98.2578 19.0456 136.894 83.0305 -159.6661 -41.8177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6223 LenP2D= 20305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.19D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00810 0.00822 0.01205 0.01446 0.01541 0.01561 0.01667 0.01774 0.01997 0.02027 0.02057 0.02061 0.02086 0.02098 0.02114 0.02119 0.02997 0.04769 0.06097 0.06253 0.07156 0.07240 0.07516 0.11582 0.14755 0.15501 0.15775 0.15951 0.15999 0.16000 0.16000 0.16002 0.16003 0.16007 0.16184 0.19619 0.20691 0.21975 0.22435 0.22997 0.23572 0.24252 0.24866 0.24994 0.25109 0.25332 0.26123 0.29416 0.32089 0.32451 0.33396 0.33659 0.33736 0.33892 0.33936 0.34844 0.34932 0.34996 0.35318 0.40999 0.41411 0.41955 0.43531 0.44553 0.44772 0.45537 0.45625 0.46279 0.47696 0.49787 0.52893 0.84948 0.87657 0.97196 RFO step: Lambda=-4.52015520D-07. 1 2 3 0.00136240 0.00000200 0.00000000 0.00000111 0.00000005 0.00000005 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 R27 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 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 3.59554 3.52499 2.39898 2.39064 2.68836 2.61688 1.95615 2.59234 1.92549 1.92740 2.68550 2.68427 2.68209 2.67974 2.87056 2.66105 2.07361 2.66608 2.06271 2.07286 2.07336 2.90150 2.08716 2.08738 2.09355 2.07706 2.08412 1.71663 2.23903 2.03459 2.00750 2.13025 2.06674 2.08620 2.04642 2.15544 2.08133 2.05228 2.11444 2.11629 2.10076 2.08803 2.09439 2.08358 2.08280 2.11679 2.11622 2.08576 2.08120 2.13218 2.08019 2.07082 2.19466 2.11005 1.97837 1.94571 1.94707 1.94080 1.88439 1.87058 1.87163 1.99160 1.82137 1.85448 1.89749 1.96250 1.93137 2.15293 1.96742 2.16281 -1.51157 2.70305 0.66104 0.17282 -2.97664 3.10816 -0.03257 0.03968 -3.10105 0.02991 -3.12672 3.09934 -0.05728 0.05742 -3.09208 -3.08587 0.04781 3.14067 -0.00572 -0.00174 3.13505 -3.14119 0.00483 0.00128 -3.13588 0.00622 -3.13458 -3.11547 0.02691 -0.00675 3.13478 3.11493 -0.02673 -2.62254 -0.51432 1.57428 0.53968 2.64790 -1.54669 -0.00211 3.13869 -3.13889 0.00192 0.00308 -3.13845 3.14015 -0.00138 -1.80537 0.21932 2.36412 1.35044 -2.90805 -0.76326 0.00003 -0.00010 -0.00002 0.00002 0.00002 -0.00001 0.00005 0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00013 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00008 -0.00001 -0.00007 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00010 0.00004 0.00004 0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00005 0.00003 0.00001 -0.00006 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00008 -0.00006 0.00010 -0.00004 0.00002 0.00006 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00008 -0.00007 -0.00005 0.00005 0.00006 0.00008 -0.00027 0.00030 -0.00001 -0.00003 0.00009 -0.00004 0.00003 -0.00008 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00009 0.00005 -0.00002 0.00007 -0.00002 -0.00002 -0.00003 -0.00012 -0.00003 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00007 0.00002 -0.00007 -0.00003 0.00004 -0.00001 0.00000 0.00008 -0.00008 -0.00004 0.00000 0.00004 0.00004 -0.00006 0.00002 0.00005 -0.00002 -0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00007 0.00000 -0.00011 0.00006 0.00008 -0.00001 -0.00006 -0.00003 -0.00004 -0.00014 0.00000 0.00021 -0.00005 0.00001 -0.00004 -0.00030 0.00013 0.00017 0.00187 0.00201 0.00196 -0.00511 -0.00437 0.00000 0.00001 -0.00047 -0.00046 0.00161 -0.00153 0.00208 -0.00106 -0.00136 -0.00062 -0.00084 -0.00010 -0.00005 -0.00005 -0.00005 -0.00006 0.00007 0.00022 0.00008 0.00022 0.00007 0.00005 0.00006 0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00036 -0.00035 -0.00035 -0.00037 -0.00035 -0.00036 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00018 -0.00018 -0.00049 -0.00060 -0.00068 0.00248 0.00237 0.00229 0.00068 -0.00079 0.00004 0.00006 -0.00007 0.00004 0.00003 0.00018 0.00002 0.00001 -0.00006 0.00004 -0.00003 -0.00001 -0.00007 -0.00002 0.00000 -0.00006 -0.00002 0.00001 0.00003 0.00001 0.00004 0.00003 0.00002 -0.00002 0.00005 -0.00017 -0.00002 -0.00008 0.00011 0.00008 -0.00009 0.00001 -0.00005 0.00000 0.00005 0.00001 0.00004 -0.00005 -0.00003 0.00005 -0.00002 -0.00005 -0.00002 0.00007 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00009 -0.00012 0.00001 -0.00005 -0.00007 0.00004 0.00005 0.00000 0.00003 -0.00003 0.00001 -0.00025 0.00018 -0.00003 0.00012 0.00041 -0.00018 -0.00023 -0.00062 -0.00083 -0.00086 0.00207 0.00235 0.00069 0.00080 0.00057 0.00068 0.00073 -0.00031 0.00084 -0.00020 0.00269 0.00297 0.00140 0.00168 0.00020 0.00023 0.00010 0.00014 -0.00023 -0.00035 -0.00013 -0.00025 -0.00016 -0.00013 -0.00016 -0.00013 0.00013 0.00004 0.00013 0.00004 0.00096 0.00094 0.00096 0.00096 0.00094 0.00096 0.00005 0.00002 0.00001 -0.00002 0.00001 0.00010 0.00013 0.00022 -0.00222 -0.00211 -0.00185 -0.00124 -0.00112 -0.00086 0.00042 -0.00049 0.00002 0.00002 0.00002 0.00000 0.00006 0.00010 0.00000 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00011 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00019 0.00005 -0.00006 0.00004 0.00005 -0.00005 0.00000 -0.00006 0.00009 -0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00002 0.00016 -0.00012 -0.00010 0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00017 0.00001 -0.00003 0.00013 -0.00002 0.00008 0.00011 -0.00005 -0.00005 0.00125 0.00117 0.00109 -0.00304 -0.00202 0.00070 0.00080 0.00010 0.00021 0.00235 -0.00184 0.00293 -0.00126 0.00133 0.00235 0.00056 0.00158 0.00015 0.00018 0.00005 0.00007 -0.00016 -0.00013 -0.00005 -0.00002 -0.00009 -0.00008 -0.00010 -0.00008 0.00009 -0.00001 0.00009 0.00000 0.00060 0.00059 0.00061 0.00060 0.00059 0.00060 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00008 -0.00005 0.00005 -0.00271 -0.00271 -0.00253 0.00125 0.00125 0.00143 3.59596 3.52450 2.39901 2.39066 2.68839 2.61688 1.95621 2.59243 1.92550 1.92740 2.68547 2.68431 2.68206 2.67974 2.87058 2.66108 2.07360 2.66608 2.06267 2.07286 2.07336 2.90140 2.08716 2.08737 2.09355 2.07704 2.08415 1.71645 2.23908 2.03453 2.00754 2.13030 2.06668 2.08620 2.04637 2.15552 2.08130 2.05226 2.11447 2.11628 2.10077 2.08801 2.09439 2.08359 2.08276 2.11683 2.11624 2.08574 2.08120 2.13220 2.08014 2.07084 2.19483 2.10993 1.97826 1.94572 1.94708 1.94083 1.88437 1.87056 1.87161 1.99143 1.82138 1.85444 1.89761 1.96248 1.93145 2.15304 1.96737 2.16276 -1.51032 2.70423 0.66213 0.16978 -2.97866 3.10886 -0.03177 0.03978 -3.10084 0.03225 -3.12856 3.10227 -0.05854 0.05875 -3.08973 -3.08531 0.04939 3.14082 -0.00555 -0.00170 3.13512 -3.14135 0.00470 0.00123 -3.13590 0.00613 -3.13466 -3.11557 0.02683 -0.00666 3.13477 3.11502 -0.02674 -2.62194 -0.51373 1.57488 0.54028 2.64849 -1.54608 -0.00209 3.13870 -3.13889 0.00190 0.00306 -3.13837 3.14010 -0.00133 -1.80808 0.21661 2.36159 1.35169 -2.90681 -0.76183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000033 0.006050 0.001363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.096971e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 12 15 6 12 20 15 26 27 8 9 10 11 13 10 16 11 17 18 19 14 21 22 23 24 25 1.9027 1.8653 1.2695 1.2651 1.4226 1.3848 1.0352 1.3718 1.0189 1.0199 1.4211 1.4205 1.4193 1.4181 1.519 1.4082 1.0973 1.4108 1.0915 1.0969 1.0972 1.5354 1.1045 1.1046 1.1079 1.0991 1.1029 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 6 6 12 15 15 26 4 4 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 2 2 4 7 7 7 21 21 22 1 1 1 12 12 24 1 1 3 1 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 13 13 13 14 14 14 14 14 14 15 15 15 15 12 20 20 26 27 27 8 9 9 11 13 13 10 16 16 11 17 17 8 18 18 9 19 19 4 14 14 21 22 23 22 23 23 12 24 25 24 25 25 3 5 5 98.3558 128.2868 116.5733 115.0213 122.0542 118.4152 119.5306 117.2513 123.4975 119.2512 117.5873 121.1484 121.2542 120.3644 119.6353 119.9997 119.3805 119.3356 121.2834 121.2506 119.5054 119.2439 122.1649 119.1859 118.6492 125.745 120.8972 113.3521 111.4811 111.559 111.1995 107.9673 107.1765 107.2363 114.1101 104.357 106.2538 108.718 112.443 110.6594 123.3537 112.725 123.9197 -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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 15 15 15 14 14 12 12 20 20 6 6 20 20 26 26 27 27 4 4 9 9 4 4 8 8 11 11 13 13 10 10 13 13 10 10 10 11 11 11 6 6 16 16 6 6 17 17 2 2 2 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 14 14 14 15 15 6 6 6 6 12 12 12 12 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 12 24 25 3 5 8 9 8 9 2 14 2 14 1 3 1 3 10 16 10 16 11 17 11 17 8 18 8 18 9 19 9 19 21 22 23 21 22 23 7 18 7 18 7 19 7 19 1 24 25 1 24 -86.6065 154.8736 37.8749 9.9016 -170.5489 178.0846 -1.8661 2.2735 -177.6772 1.7135 -179.1477 177.5792 -3.2821 3.2901 -177.1634 -176.8073 2.7392 179.9472 -0.3279 -0.0999 179.6249 -179.977 0.2769 0.0733 -179.6728 0.3566 -179.5983 -178.5035 1.5416 -0.3867 179.6095 178.4721 -1.5317 -150.2604 -29.4685 90.1995 30.9215 151.7134 -88.6186 -0.1211 179.8338 -179.845 0.11 0.1763 -179.8198 179.9174 -0.0788 -103.44 12.5663 135.4539 77.3746 -166.6191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 0 212.18419999999992 AuxInfo=1/0/N:13,10,11,8,9,14,7,6,12,15,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SO1O1NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s7s8;s7s9;s2s4;s7;s1s12;s1s3s5;s8;s9;s10;s11;s4;s13;s13;s13;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.454758 0.000000 2.659685 4.599268 0.000000 3.329360 2.314122 2.945351 0.000000 2.658492 5.705221 2.293428 4.610471 0.000000 4.602724 2.926058 4.070562 1.434495 5.643885 0.000000 7.281184 5.231607 6.586738 4.240215 8.002523 2.806926 0.000000 5.456578 4.316580 4.260241 2.427387 5.896425 1.410559 2.431294 0.000000 5.342516 2.817479 5.330243 2.492108 6.711535 1.404836 2.434092 2.440024 0.000000 6.748767 5.282141 5.610089 3.710643 7.124770 2.423400 1.404566 1.393295 2.804477 0.000000 6.657428 4.157131 6.454021 3.752111 7.807565 2.418040 1.403444 2.799710 1.394528 2.421593 0.000000 2.698645 1.215551 3.412906 1.399155 4.733347 2.520892 5.212366 3.753781 3.010295 4.937200 4.402321 0.000000 8.743100 6.618265 8.007710 5.734300 9.365129 4.301180 1.494312 3.798804 3.801362 2.515702 2.515521 6.683761 0.000000 1.800193 2.392509 2.902374 2.447598 4.048023 3.828236 6.612299 4.850768 4.511195 6.157811 5.895980 1.519052 8.100694 0.000000 1.805300 4.543706 1.213231 3.384514 1.372941 4.561765 7.119289 4.957947 5.656261 6.278096 6.838685 3.482707 8.548580 2.785448 0.000000 5.331444 4.842480 3.645496 2.641606 5.373388 2.177175 3.414161 1.088347 3.429563 2.151672 3.888038 4.040078 4.666306 4.844322 4.499316 0.000000 5.119618 2.104509 5.615316 2.748273 6.864981 2.175690 3.424864 3.435717 1.095463 3.899932 2.162198 2.715980 4.676781 4.218825 5.780072 4.340436 0.000000 7.507979 6.315295 6.072823 4.575048 7.563220 3.408890 2.164181 2.148731 3.893375 1.088900 3.410448 5.877807 2.725225 6.997094 6.820212 2.467728 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3.232322 1.902713 1.035151 3.929415 2.100696 4.803779 2.559128 3.402743 3.964431 4.544792 2.049822 6.296261 2.477421 2.671938 2.309506 3.769099 4.641761 5.514166 0.000000 9.337548 6.993829 8.509137 6.309210 10.014570 4.900270 2.180847 4.612164 4.123019 3.429677 2.731244 7.149337 1.104479 8.614517 9.137840 5.561854 4.831798 3.756663 2.527870 6.911514 0.000000 9.313010 7.536690 8.007801 6.289864 9.522295 4.904185 2.181907 4.114858 4.628104 2.725553 3.434739 7.387604 1.104592 8.715882 8.758556 4.816275 5.579647 2.522081 3.759975 6.643399 1.786806 0.000000 9.577406 7.246977 8.356738 6.273070 10.146178 4.879524 2.179893 4.357800 4.358368 3.097368 3.086615 7.246080 1.107861 8.641535 9.191296 5.193010 5.192052 3.213651 3.190105 6.763125 1.780431 1.781206 0.000000 2.421863 2.551145 4.002475 3.348777 4.911433 4.649777 7.437631 5.772868 5.170811 7.061119 6.581014 2.156092 8.934586 1.099135 3.752679 5.809202 4.692584 7.939096 7.168175 3.535392 9.281617 9.537349 9.348765 0.000000 2.451768 3.257575 2.554420 2.656937 4.052460 4.047930 6.880334 4.828271 4.992645 6.206280 6.331416 2.206066 8.388830 1.102869 2.757661 4.590867 4.887459 6.927020 7.130385 2.365396 8.932220 8.865504 8.750802 1.811015 0.000000 2.769991 6.311287 3.242748 5.340082 1.018928 6.395386 8.795629 6.646363 7.473660 7.880701 8.581398 5.341878 10.178136 4.477868 2.098505 6.077078 7.588498 8.285495 9.451527 4.697500 10.649467 10.250235 10.901445 5.105775 4.567368 0.000000 3.673120 6.721450 2.568065 5.156852 1.019939 6.044351 8.223093 5.934904 7.307123 7.108303 8.275457 5.578293 9.537515 4.909660 2.062457 5.147335 7.658457 7.317366 9.256950 4.295485 10.151655 9.484425 10.202875 5.772008 4.700472 1.761519 0.000000 1.0622801 0.2500765 0.2127353 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6200 LenP2D= 20158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.67D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1045.03654551045 -1044.80732788250 0.229217627944 -1045.28475226144 -0.477424378931 -1045.33200209816 -0.047249836727 -1045.39129359918 -0.059291501016 -1045.40551247046 -0.014218871285 -1045.40705702896 -0.001544558494 -1045.40722178464 -0.000164755681 -1045.40723841299 -0.000016628355 -1045.40734165920 -0.000103246210 -1045.40734050718 0.000001152020 -1045.40734213942 -0.000001632235 -1045.40734211419 0.000000025229 -1045.40734215358 -0.000000039389 -1045.40734215648 -0.000000002907 -1045.40734215659 -0.000000000109 -1045.40734215658 0.000000000011 -1045.40734215658 0.000000000001 -1045.40734216 18 1.042085043136e+03 -4.558223490744e+03 1.420381726772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10843299e+00 1.42446708e+00 4.23546501e-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 27 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.029232299 -0.015129621 0.031106671 -0.028140142 -0.065191495 0.021167502 -0.038720840 0.035608522 -0.055042377 -0.004528626 0.002723303 0.000790180 0.001596072 0.003262552 0.002399728 0.020511035 0.000256751 -0.004694108 -0.007097966 0.001219147 0.003468251 0.003982730 0.000455160 -0.001588905 0.002623633 -0.017179716 0.002039349 -0.000942718 0.004243051 -0.000447146 -0.002003380 0.000365931 0.000540427 0.015170903 0.059655585 -0.028645425 -0.010940978 0.002171678 0.002035059 -0.004741928 -0.011211668 -0.030675764 0.031327873 -0.012998630 0.042447853 0.004812093 0.003368631 -0.001646145 0.000228147 0.004608141 -0.000825630 -0.002335391 0.004592678 0.000052683 -0.003208430 -0.002881878 0.001619290 0.001949126 -0.006920949 0.001336001 -0.001318484 -0.003567452 0.002262389 -0.000171398 0.004755831 0.000495121 -0.004231470 -0.000142337 -0.003605345 -0.003872709 0.007042639 0.006571347 -0.000543835 0.002676698 0.007242713 0.004462200 -0.008547681 0.005569692 -0.003097814 0.006765131 -0.003973413 0.065191495 0.017075186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1045.42514071773 -1045.42518922975 -0.000048512021 -1045.42518933444 -0.000000104691 -1045.42518957434 -0.000000239898 -1045.42518968900 -0.000000114657 -1045.42518970765 -0.000000018649 -1045.42518970798 -0.000000000336 -1045.42518970815 -0.000000000173 -1045.42518970817 -0.000000000016 -1045.42518970816 0.000000000013 -1045.42518971 10 1.041234065448e+03 -4.525213670931e+03 1.404388349506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V V V V -88.116277 -18.782694 -18.735909 -14.060325 -14.030212 -10.055006 -10.005140 -9.948040 -9.943700 -9.906006 -9.900810 -9.898245 -9.894659 -9.890770 -9.886477 -7.717345 -5.740466 -5.735535 -5.726935 -0.992129 -0.946938 -0.870080 -0.855269 -0.767942 -0.743397 -0.693509 -0.667920 -0.651202 -0.614425 -0.573875 -0.558006 -0.541633 -0.523959 -0.503877 -0.480732 -0.445833 -0.438438 -0.415685 -0.403771 -0.402925 -0.394841 -0.388093 -0.373589 -0.367492 -0.365038 -0.361951 -0.345200 -0.333001 -0.329833 -0.308263 -0.303465 -0.290788 -0.270240 -0.255339 -0.252735 -0.238179 -0.218202 -0.200047 -0.183836 -0.063767 -0.052709 -0.030278 -0.020558 -0.009868 0.021853 0.048146 0.086344 0.095715 0.101735 0.107958 0.114675 0.128823 0.138705 0.144912 0.146459 0.160764 0.166474 0.174743 0.181889 0.189725 0.194683 0.215589 0.219624 0.223093 0.243278 0.253120 0.260201 0.265905 0.272734 0.276576 0.289887 0.301487 0.303175 0.315286 0.324250 0.334393 0.344687 0.348169 0.362734 0.366542 0.367310 0.385067 0.388350 0.397787 0.406624 0.418099 0.419644 0.423288 0.436172 0.445764 0.448645 0.455117 0.471337 0.480831 0.495022 0.505751 0.511686 0.524568 0.530488 0.551003 0.578700 0.595342 0.634369 0.640126 0.644891 0.654059 0.667508 0.681302 0.718116 0.721787 0.751404 0.764038 0.778742 0.794708 0.811024 0.855507 0.889319 0.898710 0.914129 0.927467 0.939853 0.948769 0.972265 0.995280 1.011107 1.031252 1.039155 1.046879 1.055563 1.087406 1.102586 1.108459 1.162065 1.215944 1.252164 1.269124 1.290819 1.297808 1.363442 1.438844 1.475995 1.647663 1.686183 5.104768 5.112801 5.192289 7.368810 22.304907 22.332510 22.422259 22.553084 22.584780 22.590985 22.619671 22.663302 22.714122 22.789849 31.406269 31.524018 41.497582 41.550221 191.609308 121.096112 29.117559 29.117586 22.046045 22.043923 15.959865 15.958175 15.955265 15.956968 15.956608 15.954623 15.955188 15.954920 15.954394 15.956246 18.392561 17.452862 17.460631 17.472651 2.533012 2.459544 2.128349 2.117919 1.547301 1.878318 1.667438 1.599518 1.736769 1.577884 1.839745 1.525726 1.534418 1.520138 1.545430 1.322941 1.580016 1.697789 1.467813 1.511548 1.757584 1.433117 1.342917 1.526651 1.097452 1.203133 1.358343 2.139723 1.354198 1.466042 1.514938 1.484904 1.370503 2.009617 1.614129 2.333954 2.005009 1.132055 2.362082 1.556884 2.055801 2.216892 1.356152 1.896317 2.165781 1.904757 1.649444 1.515895 1.232067 1.320319 1.642033 1.342249 1.508730 1.376785 1.164070 1.524884 1.263671 1.300908 1.108050 1.338674 1.218743 1.474829 1.212994 1.670239 1.625061 1.499262 1.429492 1.607315 1.489470 1.383888 1.241551 1.318783 1.691582 1.456113 1.499079 1.328434 1.410047 1.696501 1.408583 1.567499 1.764021 2.323409 2.444543 2.007762 1.795964 2.116994 1.806743 2.381741 2.081715 1.648299 1.889668 2.528574 2.779406 2.221601 2.476653 1.898190 2.926083 1.751103 2.592731 2.542727 2.133843 2.511344 2.418234 3.254056 2.675516 2.476114 2.219460 2.110987 2.407720 2.657373 2.529554 2.319241 2.705379 2.626184 2.590012 2.519843 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 0.74108 1.22729 0.97833 1.00773 1.08814 0.84340 1.80461 1.78992 1.79995 0.21023 0.21199 0.21089 0.77417 0.59209 0.71576 0.80454 0.36622 0.65534 1.13252 0.85919 0.97380 0.86128 1.27148 1.07842 1.02502 0.40844 0.26311 0.38480 1.13249 0.85924 0.96866 0.86043 1.08054 1.23332 1.07307 0.32355 0.40027 0.32921 1.15914 0.83107 0.82398 0.75708 0.98629 1.00429 1.13208 0.15450 0.13652 0.45686 1.15910 0.83134 0.82592 0.71123 1.07446 0.98534 1.08689 0.33500 0.20712 0.35690 1.17439 0.81412 0.76508 0.30748 0.81514 0.94602 0.81239 -0.11095 -0.18370 0.18547 1.17441 0.81408 0.75693 0.38697 0.89213 0.91209 0.76954 -0.11287 -0.23338 0.18934 1.17435 0.81409 0.74761 0.55383 0.92550 0.90764 0.79241 0.16682 0.10862 0.25792 1.17436 0.81407 0.75162 0.54796 0.90405 0.95238 0.76729 0.03559 0.17376 0.22921 1.17440 0.81407 0.75198 0.54125 0.90750 0.93038 0.77291 0.06334 0.16948 0.24314 1.17440 0.81403 0.75119 0.56210 0.91939 0.92027 0.76946 0.13449 0.08458 0.25368 1.17453 0.81419 0.78793 0.23377 0.88478 0.84121 0.75861 0.02145 0.06394 0.16693 1.17420 0.81433 0.72351 0.72919 0.87809 0.92961 0.92180 0.15813 0.24917 0.23269 1.17435 0.81406 0.71890 0.86278 0.85582 0.95715 0.83480 0.13484 0.29840 0.16745 1.17462 0.81434 0.79199 0.36259 0.79432 0.87823 0.79212 0.11630 0.15322 0.09913 0.51489 0.25073 0.50634 0.19000 0.51651 0.25564 0.51613 0.25582 0.47429 0.16081 0.51017 0.26487 0.51042 0.26824 0.50720 0.25864 0.50370 0.19495 0.50279 0.19664 0.48647 0.16847 0.48407 0.16732 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 27 S O O N N C C C C C C C C C C H H H H H H H H H H H H 0.178309 -0.258064 -0.260781 -0.441813 -0.573298 0.474561 0.450748 -0.448793 -0.350279 -0.368446 -0.383584 0.252662 -0.810725 -0.818552 0.023153 0.234376 0.303661 0.227848 0.228050 0.364896 0.224967 0.221348 0.234161 0.301344 0.300570 0.345067 0.348614 0.00000 1.31128558e+00 1.71317764e+00 4.90333120e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3330 4.3545 1.2463 5.6235 -66.8683 -96.5049 -95.3371 8.0458 5.9177 5.9177 19.3685 -10.2681 -9.1004 8.0458 5.9177 5.9177 9.4264 81.9760 -15.5291 -0.1356 54.1195 44.8446 9.6832 11.8716 5.8734 31.3301 -4608.0283 -1130.9110 -280.7938 344.3185 157.1278 191.3110 -37.2968 -21.2112 -52.9117 -888.2865 -851.9197 -229.5860 92.1601 16.5121 65.2972 0 -1045.4251897 4.243E-9 6.446E-5 14.4000088,-7.6341143,-6.7658945,5.9818804,4.3996533,4.3996943 C01 [X(C10H12N2O2S1)] 1.3112856 1.7131776 0.4903331 @ 0.000035976 0.000092383 0.000029055 0.000005699 -0.000021115 -0.000184827 0.000039998 -0.000014542 -0.000084708 0.000036866 -0.000047539 -0.000084174 0.000033099 0.000020812 0.000043162 0.000004993 0.000006217 -0.000014333 0.000010775 0.000005275 -0.000000063 0.000013298 -0.000004785 -0.000002993 -0.000013247 -0.000005291 -0.000000660 -0.000011619 -0.000011132 0.000012465 -0.000000445 0.000009068 -0.000013885 0.000043170 0.000061451 0.000449208 -0.000014772 0.000005174 0.000002636 -0.000077173 -0.000038925 -0.000130202 -0.000096587 -0.000101823 0.000071930 -0.000004358 -0.000012131 -0.000004071 -0.000000704 0.000015230 0.000012081 -0.000000172 -0.000008723 -0.000004920 -0.000001070 0.000009638 0.000003647 0.000011807 0.000042058 -0.000043522 0.000001049 0.000013962 -0.000002465 -0.000003322 -0.000005429 -0.000012337 -0.000000611 -0.000005465 0.000010823 -0.000005928 -0.000001482 -0.000002085 -0.000005708 0.000000524 -0.000017561 0.000028208 0.000004115 -0.000047208 -0.000029220 -0.000007526 0.000015006 212.18419999999992 AuxInfo=1/0/N:13,10,11,8,9,14,7,6,12,15,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SO1O1NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s7s8;s7s9;s2s4;s7;s1s12;s1s3s5;s8;s9;s10;s11;s4;s13;s13;s13;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000224668 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.18419999999992 0 1 AuxInfo=1/0/N:13,10,11,8,9,14,7,6,12,15,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SO1O1NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s7s8;s7s9;s2s4;s7;s1s12;s1s3s5;s8;s9;s10;s11;s4;s13;s13;s13;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26878.inp" -scrdir="/scratch/" chk=000224668-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224668 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000441 0.000082 0.067798 0.019348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.934811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.1660799951 182 420 182 59 59 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 27 27 27 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 0 212.18419999999992 AuxInfo=1/0/N:13,10,11,8,9,14,7,6,12,15,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SO1O1NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s7s8;s7s9;s2s4;s7;s1s12;s1s3s5;s8;s9;s10;s11;s4;s13;s13;s13;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.724319 0.000000 2.770336 4.683059 0.000000 3.443207 2.362877 2.871436 0.000000 2.708950 5.978565 2.327897 4.687558 0.000000 4.726872 3.009262 3.916399 1.422620 5.710093 0.000000 7.464464 5.391669 6.413093 4.283849 8.087723 2.862873 0.000000 5.503920 4.406612 4.008108 2.427929 5.840594 1.421107 2.463948 0.000000 5.572933 2.938852 5.244096 2.504409 6.891990 1.420455 2.476173 2.451528 0.000000 6.832405 5.404601 5.362154 3.728485 7.088844 2.454718 1.419300 1.408167 2.827129 0.000000 6.885403 4.300897 6.327566 3.772619 7.966973 2.444278 1.418060 2.807046 1.410827 2.426813 0.000000 2.892127 1.269487 3.428866 1.384791 4.891882 2.526412 5.289657 3.757034 3.066361 4.970029 4.471917 0.000000 8.954991 6.806376 7.843738 5.802454 9.468870 4.381675 1.519034 3.858227 3.867645 2.559737 2.559998 6.788727 0.000000 1.902680 2.443541 2.965116 2.441459 4.120967 3.827078 6.677576 4.827923 4.574990 6.164885 5.968306 1.535411 8.193169 0.000000 1.865345 4.741468 1.265070 3.417473 1.371807 4.564617 7.136526 4.861439 5.751213 6.199295 6.909894 3.592947 8.582977 2.851530 0.000000 5.281994 4.908005 3.314900 2.633539 5.187881 2.183069 3.454615 1.097306 3.445790 2.175361 3.904339 4.015448 4.734038 4.776059 4.300875 0.000000 5.404350 2.222849 5.586567 2.750414 7.112813 2.174485 3.466638 3.438463 1.091538 3.918640 2.186599 2.780244 4.745700 4.306777 5.931788 4.344424 0.000000 7.544004 6.438095 5.780685 4.594085 7.446675 3.443125 2.179712 2.166875 3.923989 1.096912 3.425686 5.905394 2.767071 6.987948 6.683493 2.492699 5.015472 0.000000 7.633554 4.726486 7.323442 4.661219 8.896163 3.432096 2.175339 3.904184 2.162988 3.424003 1.097174 5.148452 2.762474 6.679949 7.834051 5.001474 2.503848 4.337402 0.000000 3.193257 3.232321 1.902714 1.035151 3.929416 2.100695 4.803779 2.559128 3.402742 3.964431 4.544792 2.049821 6.296261 2.477420 2.671939 2.309507 3.769098 4.641761 5.514166 0.000000 9.337548 6.993830 8.509136 6.309210 10.014570 4.900270 2.180847 4.612164 4.123018 3.429677 2.731244 7.149337 1.104479 8.614517 9.137840 5.561854 4.831797 3.756663 2.527870 6.911514 0.000000 9.313010 7.536690 8.007801 6.289864 9.522296 4.904186 2.181908 4.114858 4.628104 2.725554 3.434739 7.387604 1.104592 8.715882 8.758557 4.816275 5.579647 2.522081 3.759975 6.643400 1.786806 0.000000 9.577407 7.246977 8.356738 6.273070 10.146179 4.879525 2.179893 4.357800 4.358368 3.097368 3.086615 7.246080 1.107861 8.641535 9.191296 5.193010 5.192052 3.213651 3.190106 6.763125 1.780431 1.781206 0.000000 2.421862 2.551144 4.002475 3.348777 4.911433 4.649777 7.437631 5.772868 5.170812 7.061119 6.581014 2.156092 8.934586 1.099135 3.752679 5.809202 4.692584 7.939096 7.168175 3.535392 9.281617 9.537349 9.348765 0.000000 2.451768 3.257575 2.554420 2.656938 4.052460 4.047931 6.880335 4.828271 4.992646 6.206281 6.331416 2.206066 8.388830 1.102868 2.757662 4.590868 4.887460 6.927021 7.130386 2.365397 8.932221 8.865504 8.750803 1.811014 0.000000 2.769992 6.311288 3.242748 5.340083 1.018928 6.395387 8.795629 6.646364 7.473661 7.880701 8.581398 5.341879 10.178137 4.477868 2.098505 6.077078 7.588499 8.285495 9.451527 4.697501 10.649467 10.250236 10.901446 5.105775 4.567369 0.000000 3.673121 6.721450 2.568066 5.156852 1.019938 6.044351 8.223092 5.934904 7.307124 7.108303 8.275457 5.578293 9.537515 4.909660 2.062457 5.147335 7.658458 7.317366 9.256950 4.295486 10.151655 9.484425 10.202875 5.772008 4.700472 1.761519 0.000000 C10H12N2O2S 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 0 212.18419999999992 AuxInfo=1/0/N:13,10,11,8,9,14,7,6,12,15,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SO1O1NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s7s8;s7s9;s2s4;s7;s1s12;s1s3s5;s8;s9;s10;s11;s4;s13;s13;s13;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0622802 0.2500765 0.2127353 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= 7021 NPrTT= 35330 LenC2= 6200 LenP2D= 20158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.67D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1045.05760777304 -1044.37199916508 0.685608607959 -1045.01773380133 -0.645734636247 -1045.36269744983 -0.344963648505 -1045.36897772796 -0.006280278129 -1045.42011151498 -0.051133787021 -1045.42423597264 -0.004124457658 -1045.42503332317 -0.000797350526 -1045.42511179073 -0.000078467567 -1045.42512401054 -0.000012219804 -1045.42512567765 -0.000001667118 -1045.42517937600 -0.000053698342 -1045.42517950441 -0.000000128412 -1045.42517942487 0.000000079541 -1045.42517958014 -0.000000155271 -1045.42517959554 -0.000000015407 -1045.42517959610 -0.000000000558 -1045.42517959618 -0.000000000073 -1045.42517959618 -0.000000000008 -1045.42517959615 0.000000000032 -1045.42517960 20 1.041234051919e+03 -4.525213685929e+03 1.404388374419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741808. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.64D-15 1.19D-09 XBig12= 3.95D+02 1.23D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 1.13D+02 1.86D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 4.49D-01 6.36D-02. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 2.58D-04 1.69D-03. 62 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 4.40D-08 1.70D-05. 9 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 3.80D-12 2.25D-07. 3 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 8.55D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 398 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.116 8.722 158.846 -2.377 -7.765 85.513 342.016 30.328 348.430 -14.423 -42.471 159.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1184.500S Sat Dec 2 02:57:13 2017 -88.11628 -18.78270 -18.73592 -14.06033 -14.03020 -10.05500 -10.00514 -9.94805 -9.94369 -9.90600 -9.90081 -9.89825 -9.89466 -9.89077 -9.88648 -7.71735 -5.74047 -5.73554 -5.72694 -0.99213 -0.94694 -0.87008 -0.85527 -0.76794 -0.74340 -0.69351 -0.66792 -0.65120 -0.61442 -0.57388 -0.55800 -0.54163 -0.52396 -0.50387 -0.48073 -0.44583 -0.43844 -0.41568 -0.40377 -0.40292 -0.39484 -0.38810 -0.37359 -0.36749 -0.36504 -0.36195 -0.34520 -0.33300 -0.32983 -0.30826 -0.30347 -0.29079 -0.27024 -0.25534 -0.25273 -0.23818 -0.21820 -0.20005 -0.18383 -0.06377 -0.05271 -0.03027 -0.02055 -0.00986 0.02185 0.04814 0.08635 0.09571 0.10174 0.10796 0.11468 0.12882 0.13871 0.14492 0.14645 0.16077 0.16648 0.17475 0.18189 0.18971 0.19468 0.21559 0.21962 0.22309 0.24327 0.25313 0.26023 0.26593 0.27272 0.27659 0.28988 0.30148 0.30319 0.31531 0.32425 0.33441 0.34471 0.34818 0.36274 0.36653 0.36729 0.38507 0.38835 0.39780 0.40662 0.41801 0.41965 0.42326 0.43617 0.44580 0.44865 0.45511 0.47134 0.48083 0.49503 0.50574 0.51169 0.52455 0.53049 0.55101 0.57870 0.59533 0.63438 0.64013 0.64488 0.65405 0.66749 0.68130 0.71813 0.72179 0.75141 0.76405 0.77874 0.79475 0.81102 0.85552 0.88932 0.89871 0.91413 0.92747 0.93985 0.94879 0.97226 0.99530 1.01111 1.03125 1.03914 1.04690 1.05552 1.08739 1.10261 1.10846 1.16208 1.21593 1.25216 1.26914 1.29082 1.29780 1.36345 1.43887 1.47598 1.64765 1.68618 5.10476 5.11282 5.19227 7.36880 22.30491 22.33251 22.42226 22.55309 22.58478 22.59098 22.61968 22.66331 22.71412 22.78985 31.40627 31.52403 41.49758 41.55022 191.60930 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 27 S O O N N C C C C C C C C C C H H H H H H H H H H H H 0.178187 -0.258010 -0.260810 -0.441833 -0.573309 0.474751 0.450781 -0.448891 -0.350437 -0.368426 -0.383552 0.252541 -0.810732 -0.818567 0.023320 0.234384 0.303739 0.227825 0.228041 0.364898 0.224960 0.221345 0.234156 0.301380 0.300589 0.345060 0.348610 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 15 S O O N N C C C C C C C C C C 0.178187 -0.258010 -0.260810 -0.076934 0.120361 0.474751 0.450781 -0.214506 -0.046698 -0.140601 -0.155510 0.252541 -0.130272 -0.216598 0.023320 0.00000 1.24841146e+00 -1.81714722e+00 -1.87176989e-01 2.13116020e+02 8.72189070e+00 1.58845846e+02 -2.37672153e+00 -7.76542763e+00 8.55130769e+01 -36.7280 -6.2115 -0.0023 -0.0013 -0.0008 3.9862 7.9060 36.7417 41.7540 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 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|A|A|A -36.5741 36.7281 41.6997 62.0032 80.5928 87.3352 142.8362 154.0465 194.7777 209.9239 292.0056 322.7462 348.7036 376.5574 392.8398 411.0522 443.0416 467.3254 477.5607 517.9244 547.5112 560.0727 613.9270 633.0320 644.3870 654.0748 719.5007 735.8836 767.6562 815.7748 828.6261 853.6945 873.3299 901.1316 936.2693 951.4786 987.0477 988.2311 1009.9082 1046.4363 1060.9406 1126.7228 1144.6833 1191.4191 1222.6518 1233.5791 1245.1062 1274.7722 1282.1207 1315.0968 1371.4055 1396.3230 1413.0539 1416.3716 1470.7059 1472.7246 1510.6237 1540.1696 1591.2409 1599.3928 1622.5709 1628.1923 1653.5844 2971.2551 3044.0716 3051.6903 3081.0595 3113.1641 3123.9212 3137.5574 3143.9895 3190.1397 3315.1837 3521.4421 3673.2551 1.0161 4.1402 5.5611 6.3240 6.8411 6.2037 6.4190 5.5321 5.5993 4.6949 4.2817 3.1917 4.3473 3.5307 3.9928 2.9831 7.0420 2.2321 1.6789 2.7920 1.2698 5.4674 3.7477 6.9919 4.0849 5.2801 3.0862 5.6641 4.6542 1.4937 3.0220 1.3223 1.2075 2.2478 5.6028 1.3508 1.4113 1.3425 2.8784 1.5448 2.0344 1.2916 1.2769 1.1159 2.6581 2.6929 1.2462 2.8290 2.3480 1.4506 5.2327 1.2255 2.2333 1.3647 1.1017 1.0534 2.6935 2.3736 1.7746 4.5452 2.4238 6.0985 3.2802 1.0387 1.0606 1.0948 1.0996 1.0872 1.0908 1.0969 1.1045 1.0945 1.0816 1.0449 1.1051 0.0008 0.0033 0.0057 0.0143 0.0262 0.0279 0.0772 0.0773 0.1252 0.1219 0.2151 0.1959 0.3114 0.2950 0.3630 0.2970 0.8144 0.2872 0.2256 0.4413 0.2243 1.0105 0.8322 1.6508 0.9994 1.3309 0.9413 1.8072 1.6159 0.5857 1.2225 0.5678 0.5426 1.0754 2.8937 0.7205 0.8101 0.7725 1.7297 0.9966 1.3492 0.9661 0.9858 0.9333 2.3412 2.4144 1.1383 2.7086 2.2741 1.4781 5.7984 1.4078 2.6273 1.6131 1.4040 1.3462 3.6214 3.3174 2.6475 6.8504 3.7597 9.5255 5.2845 5.4029 5.7902 6.0070 6.1503 6.2084 6.2721 6.3623 6.4327 6.5627 7.0040 7.6341 8.7851 0.6675 3.2579 1.2016 2.4308 4.3864 5.4776 8.5939 9.5742 8.4139 2.8027 2.9639 4.7000 0.5700 2.0176 5.3047 0.1839 0.8188 14.9974 2.1837 29.0610 266.0239 3.1421 52.0457 0.5956 60.7783 22.6335 1.5096 4.1988 3.7733 3.0244 14.6630 47.3641 118.1094 2.7842 0.7646 13.8926 0.9161 4.0936 1.4333 20.1773 7.3743 20.3703 23.0675 0.6672 0.5166 9.7714 23.9681 180.0167 64.5055 19.7471 41.3667 5.5858 28.2845 17.3558 25.9317 12.1180 75.2506 363.8521 60.7488 137.9266 307.5102 2.7210 219.3739 48.8745 6.2062 24.9440 19.0127 16.3751 27.6442 14.4544 0.0255 3.7542 295.3375 83.5574 44.6742 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 -0.40 -0.05 -0.12 0.54 -0.10 0.56 -0.19 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