Gaussian 09 GINC-KIMIK2033 CBGUSER 000137859 EM64L-G09RevD.01 11-Jul-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 84.0749 0 1 AuxInfo=1/0/N:7,1,2,3,5,6,4/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3/rA:15CC3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;s2s4;s3s4;s4;s1;s1;s2;s3;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28416.inp" -scrdir="/scratch/" chk=000137859.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 000137859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 3 4 4 4 5 6 7 7 2 3 8 9 5 10 6 11 5 6 7 12 13 14 15 1.5082 1.508 1.0958 1.0958 1.3425 1.0861 1.3427 1.0862 1.4581 1.4581 1.3434 1.0853 1.0852 1.0861 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 8 1 1 5 1 1 6 5 5 6 2 2 4 3 3 4 4 4 14 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 8 9 8 9 9 5 10 10 6 11 11 6 7 7 4 12 12 4 13 13 14 15 15 113.8801 108.7885 108.7923 108.7983 108.7966 107.605 122.9853 117.6092 119.4056 122.9853 117.6161 119.3987 119.9069 120.0508 120.0423 120.1234 120.2378 119.6389 120.1191 120.2375 119.6434 121.7289 121.7232 116.5479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 8 9 9 2 2 8 8 9 9 1 1 10 10 1 1 11 11 6 6 7 7 5 5 7 7 5 5 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 6 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 5 10 5 10 5 10 6 11 6 11 6 11 4 12 4 12 4 13 4 13 2 12 2 12 3 13 3 13 14 15 14 15 -0.0447 179.9754 121.4794 -58.5004 -121.5694 58.4508 0.0244 -179.9724 -121.4943 58.5088 121.5467 -58.4502 0.0219 -179.9869 -179.9986 -0.0074 0.0172 -179.9968 -179.986 0.0 0.0231 -179.9682 -179.9606 0.0482 -0.0428 179.9711 179.9408 -0.0453 179.9933 -0.0002 0.0097 -179.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1695 LenP2D= 6568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 1.28D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00796 0.01389 0.01458 0.01654 0.01875 0.01984 0.02189 0.02255 0.02837 0.02837 0.04414 0.05820 0.10170 0.11416 0.15217 0.16000 0.16000 0.16000 0.16000 0.16124 0.21765 0.22000 0.22962 0.25000 0.30163 0.31133 0.33561 0.34150 0.35233 0.35260 0.35268 0.35277 0.35365 0.35469 0.36392 0.36665 0.52994 0.56335 0.61192 RFO step: Lambda=-5.85995012D-06 EMin= 7.95771824D-03 1 2 3 0.00111846 0.00000188 0.00000000 0.00000267 0.00000186 0.00000186 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.86240 2.86236 2.10272 2.10269 2.57920 2.07565 2.57920 2.07565 2.78908 2.78908 2.59706 2.07434 2.07434 2.07150 2.07150 1.97617 1.91420 1.91428 1.91425 1.91429 1.82457 2.14518 2.04193 2.09608 2.14519 2.04197 2.09603 2.02899 2.12709 2.12710 2.13542 2.09746 2.05030 2.13542 2.09744 2.05032 2.12380 2.12380 2.03559 -0.00036 3.14126 2.14397 -0.99760 -2.14481 0.99681 0.00034 -3.14127 -2.14396 0.99761 2.14478 -0.99684 0.00006 -3.14157 -3.14155 0.00000 -0.00003 -3.14158 3.14159 0.00003 0.00027 -3.14128 -3.14132 0.00031 -0.00029 3.14127 3.14130 -0.00032 -3.14159 0.00002 0.00001 -3.14157 -0.00049 -0.00048 0.00030 0.00030 -0.00037 -0.00017 -0.00037 -0.00017 -0.00003 -0.00003 -0.00080 0.00008 0.00009 -0.00015 -0.00016 0.00008 0.00005 0.00005 0.00005 0.00005 -0.00030 -0.00004 0.00015 -0.00011 -0.00004 0.00015 -0.00011 -0.00041 0.00021 0.00021 0.00020 -0.00007 -0.00013 0.00020 -0.00007 -0.00013 -0.00018 -0.00018 0.00037 0.00000 0.00000 0.00016 0.00016 -0.00015 -0.00015 0.00000 0.00000 -0.00016 -0.00016 0.00016 0.00016 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 -0.00059 -0.00057 0.00087 0.00087 -0.00158 -0.00004 -0.00159 -0.00005 -0.00028 -0.00028 -0.00194 0.00078 0.00078 -0.00001 -0.00001 0.00092 0.00058 0.00057 0.00056 0.00056 -0.00351 -0.00076 0.00148 -0.00073 -0.00076 0.00147 -0.00071 -0.00039 0.00020 0.00020 0.00050 -0.00047 -0.00002 0.00050 -0.00047 -0.00003 -0.00107 -0.00107 0.00214 0.00005 0.00002 0.00183 0.00181 -0.00174 -0.00176 -0.00002 -0.00003 -0.00182 -0.00182 0.00177 0.00176 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 -0.00004 -0.00005 -0.00006 0.00006 0.00004 0.00008 0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00152 -0.00150 0.00042 0.00042 0.00077 -0.00051 0.00078 -0.00051 0.00038 0.00038 0.00018 -0.00034 -0.00034 -0.00049 -0.00049 0.00005 0.00062 0.00060 0.00060 0.00060 -0.00269 0.00007 -0.00004 -0.00003 0.00007 -0.00006 -0.00001 -0.00175 0.00088 0.00087 0.00078 0.00009 -0.00087 0.00078 0.00010 -0.00088 -0.00047 -0.00048 0.00095 0.00009 0.00012 0.00137 0.00140 -0.00117 -0.00115 -0.00010 -0.00009 -0.00140 -0.00139 0.00116 0.00117 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00009 -0.00010 -0.00009 -0.00010 0.00008 0.00011 0.00008 0.00011 0.00000 -0.00001 0.00000 -0.00002 -0.00210 -0.00207 0.00129 0.00129 -0.00081 -0.00056 -0.00081 -0.00056 0.00010 0.00010 -0.00175 0.00044 0.00045 -0.00050 -0.00050 0.00096 0.00120 0.00117 0.00115 0.00116 -0.00620 -0.00068 0.00144 -0.00076 -0.00069 0.00141 -0.00072 -0.00215 0.00107 0.00107 0.00128 -0.00039 -0.00089 0.00128 -0.00037 -0.00091 -0.00154 -0.00155 0.00309 0.00014 0.00014 0.00321 0.00321 -0.00291 -0.00291 -0.00012 -0.00012 -0.00321 -0.00321 0.00293 0.00293 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00013 -0.00015 -0.00014 -0.00016 0.00014 0.00016 0.00016 0.00017 0.00000 -0.00001 -0.00002 -0.00003 2.86029 2.86029 2.10400 2.10399 2.57839 2.07509 2.57839 2.07509 2.78918 2.78917 2.59530 2.07478 2.07478 2.07100 2.07100 1.97713 1.91540 1.91544 1.91540 1.91545 1.81837 2.14450 2.04337 2.09532 2.14450 2.04338 2.09531 2.02685 2.12817 2.12817 2.13670 2.09707 2.04941 2.13670 2.09707 2.04941 2.12225 2.12225 2.03868 -0.00022 3.14140 2.14718 -0.99439 -2.14772 0.99390 0.00022 -3.14140 -2.14718 0.99439 2.14771 -0.99390 0.00005 -3.14157 -3.14157 0.00000 -0.00004 3.14157 3.14157 0.00000 0.00014 -3.14143 -3.14147 0.00015 -0.00014 3.14143 3.14146 -0.00015 -3.14159 0.00001 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000801 0.000193 0.003329 0.001119 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.896662e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 3 3 4 4 4 5 6 7 7 2 3 8 9 5 10 6 11 5 6 7 12 13 14 15 1.5147 1.5147 1.1127 1.1127 1.3649 1.0984 1.3649 1.0984 1.4759 1.4759 1.3743 1.0977 1.0977 1.0962 1.0962 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 8 1 1 5 1 1 6 5 5 6 2 2 4 3 3 4 4 4 14 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 8 9 8 9 9 5 10 10 6 11 11 6 7 7 4 12 12 4 13 13 14 15 15 113.226 109.6756 109.68 109.6783 109.6809 104.5402 122.9096 116.994 120.0964 122.9101 116.9962 120.0936 116.2528 121.8735 121.8737 122.3508 120.1756 117.4736 122.3507 120.1744 117.4749 121.6845 121.6846 116.6309 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004 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 3 3 8 8 9 9 2 2 8 8 9 9 1 1 10 10 1 1 11 11 6 6 7 7 5 5 7 7 5 5 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 6 6 6 6 5 5 5 5 6 6 6 6 7 7 7 5 10 5 10 5 10 6 11 6 11 6 11 4 12 4 12 4 13 4 13 2 12 2 12 3 13 3 13 14 15 14 -0.0205 179.9808 122.8406 -57.1581 -122.8883 57.1131 0.0195 -179.9817 -122.8401 57.1587 122.8867 -57.1145 0.0037 -179.9988 -179.9977 -0.0002 -0.0016 180.0005 179.9996 0.0017 0.0153 -179.9822 -179.9846 0.0179 -0.0164 179.9816 179.9835 -0.0185 -179.9996 0.0014 0.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.0749 AuxInfo=1/0/N:7,1,2,3,5,6,4/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3/rA:15CC3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;s2s4;s3s4;s4;s1;s1;s2;s3;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 1.508210 0.000000 1.508017 2.527900 0.000000 2.895400 2.427626 2.427744 0.000000 2.506327 1.342501 2.860773 1.458148 0.000000 2.506327 2.860768 1.342701 1.458148 2.524400 0.000000 4.238800 3.642390 3.642473 1.343400 2.427510 2.427406 0.000000 1.095825 2.130761 2.130718 3.650913 3.206735 3.206948 4.964779 0.000000 1.095786 2.130781 2.130666 3.651593 3.207237 3.207182 4.965880 1.768600 0.000000 2.229943 1.086114 3.515259 3.416434 2.100900 3.946666 4.524956 2.559299 2.559050 0.000000 2.229916 3.515418 1.086201 3.416586 3.946761 2.101079 4.525033 2.559468 2.559080 4.421800 0.000000 3.492414 2.108944 3.945423 2.206643 1.085296 3.504380 2.676610 4.111799 4.112280 2.422329 5.031561 0.000000 3.492336 3.945367 2.109078 2.206652 3.504365 1.085245 2.676503 4.111996 4.112134 5.031417 2.422429 4.398200 0.000000 4.897829 4.547953 4.001770 2.125771 3.431172 2.666150 1.086076 5.604354 5.605492 5.499931 4.698983 3.761609 2.454206 0.000000 4.897772 4.001605 4.547936 2.125641 2.666188 3.430981 1.085991 5.604191 5.605490 4.698873 5.499924 2.454276 3.761416 1.847500 0.000000 5.0805199 2.6802202 1.7740055 -9.89590 -9.87637 -0.77419 -0.70088 -0.68225 -0.61330 -0.53463 -0.52150 -0.45103 -0.41371 -0.41289 -0.39341 -0.37897 -0.34773 -0.33259 -0.30915 -0.30185 -0.28051 -0.23474 -0.18155 -0.05078 -0.02372 0.07975 0.10663 0.11660 0.12748 0.13222 0.15429 0.15638 0.17357 0.17916 0.19280 0.19716 0.24576 0.25899 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1.112697 2.160472 2.160466 3.763182 3.261350 3.261344 5.109571 1.760084 0.000000 2.238559 1.098386 3.526367 3.485209 2.138406 3.962410 4.628276 2.577892 2.577693 0.000000 2.238567 3.526387 1.098387 3.485191 3.962410 2.138380 4.628253 2.577952 2.577730 4.439217 0.000000 3.526515 2.138665 3.961296 2.208642 1.097693 3.496140 2.714903 4.174821 4.175074 2.467404 5.059643 0.000000 3.526492 3.961297 2.138654 2.208654 3.496147 1.097691 2.714929 4.174838 4.175050 5.059642 2.467341 4.395383 0.000000 5.015266 4.646707 4.107664 2.161685 3.497012 2.748183 1.096188 5.753087 5.753733 5.607155 4.812286 3.808924 2.511574 0.000000 5.015270 4.107660 4.646710 2.161688 2.748181 3.497016 1.096190 5.753074 5.753741 4.812317 5.607138 2.511545 3.808951 1.865610 0.000000 5.1010985 2.5395451 1.7134152 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1691 LenP2D= 6540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 1.32D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -270.967666958068 -271.018464086270 -0.050797128202 -271.091072908688 -0.072608822418 -270.908191708229 0.182881200459 -271.085597348494 -0.177405640265 -271.110018958804 -0.024421610310 -271.110080035860 -0.000061077056 -271.110085464752 -0.000005428892 -271.110086319565 -0.000000854813 -271.110175793060 -0.000089473495 -271.110175931583 -0.000000138523 -271.110175848423 0.000000083160 -271.110175952967 -0.000000104544 -271.110175954889 -0.000000001923 -271.110175954897 -0.000000000008 -271.110175954902 -0.000000000005 -271.110175955 16 2.700234969024e+02 -1.166190415204e+03 3.564285068625e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7950578. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40717478e-01 -1.10440382e-04 3.21745637e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009041201 -0.000080965 -0.000006364 0.016183255 -0.000731943 0.000021278 0.015934626 0.000863947 -0.000005768 -0.000802735 0.000029119 0.000006852 -0.002041802 0.005310815 -0.000021077 -0.001790103 -0.005349599 0.000004402 -0.029123123 0.000030297 0.000003558 0.009841255 0.000000886 0.005271343 0.009862846 0.000000765 -0.005271523 0.006442905 -0.006129012 -0.000002626 0.006415386 0.006076804 -0.000000286 -0.006527915 -0.004807201 0.000000681 -0.006542286 0.004835141 -0.000000871 -0.004385033 0.005476758 0.000000832 -0.004426075 -0.005525810 -0.000000431 0.029123123 0.006912076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -271.115441742143 -271.115457666846 -0.000015924703 -271.115458754185 -0.000001087339 -271.115460784147 -0.000002029962 -271.115460821120 -0.000000036973 -271.115460833793 -0.000000012673 -271.115460836608 -0.000000002815 -271.115460836970 -0.000000000362 -271.115460836977 -0.000000000007 -271.115460837 9 2.695932575833e+02 -1.158347606140e+03 3.527561905330e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7949771. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 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 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 -9.913217 -9.910096 -9.906353 -9.906344 -9.901559 -9.901540 -9.885202 -0.766502 -0.696314 -0.674972 -0.611016 -0.532190 -0.521367 -0.448814 -0.413714 -0.409752 -0.386649 -0.370846 -0.352290 -0.335329 -0.313224 -0.296812 -0.278320 -0.231034 -0.181806 -0.058752 -0.027757 0.073637 0.104065 0.113047 0.123974 0.125453 0.151454 0.153274 0.168226 0.172255 0.187061 0.192104 0.238978 0.250630 0.262885 0.270133 0.274911 0.306323 0.328551 0.329668 0.359002 0.361113 0.379764 0.380193 0.393515 0.393698 0.416674 0.435964 0.467946 0.490846 0.491217 0.492435 0.544659 0.569804 0.624252 0.629725 0.655836 0.724223 0.726574 0.882951 0.925001 0.925317 0.940451 1.005254 1.018005 1.056467 1.081246 1.145018 1.170328 1.205584 1.267126 1.335030 1.468376 22.311054 22.523381 22.525782 22.612715 22.686837 22.698371 22.751139 15.956345 15.957323 15.956288 15.957074 15.954369 15.956273 15.955972 1.467259 1.516995 1.619950 1.513042 1.368590 1.420976 1.025647 1.343768 1.211903 0.915206 1.181662 1.283237 1.195657 1.425000 0.996221 1.332914 1.124036 1.160922 1.342830 1.336513 1.479052 1.097957 1.117522 1.211758 1.150421 1.411814 1.036618 1.186945 1.186689 1.338239 0.842418 1.427116 0.958940 0.955547 1.280655 1.247115 1.255332 1.309683 1.527509 2.089749 2.005414 1.812944 1.162977 1.449755 1.564526 2.103622 1.572658 2.282639 1.811142 1.421616 2.727535 1.938016 2.644572 2.361890 1.886796 1.583681 2.601263 2.629625 3.050828 3.021590 2.942627 3.029252 3.194090 3.020540 2.538380 2.733812 2.558330 2.507938 2.676686 2.558630 2.718620 2.851855 57.408412 57.397569 57.398700 57.397919 57.401337 57.404246 57.379237 2.695932575833D+02 PT146.300S 2017-07-11T20:05:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C H H H H H H H H -0.467719 -0.201426 -0.201376 0.581295 -0.375288 -0.375373 -0.750732 0.227930 0.227908 0.217576 0.217539 0.235945 0.235970 0.213866 0.213886 0.00000 -9.90154 -9.88520 -0.76650 -0.69631 -0.67497 -0.61102 -0.53219 -0.52137 -0.44881 -0.41371 -0.40975 -0.38665 -0.37085 -0.35229 -0.33533 -0.31322 -0.29681 -0.27832 -0.23103 -0.18181 -0.05875 -0.02776 0.07364 0.10407 0.11305 0.12397 0.12545 0.15145 0.15327 0.16823 0.17225 0.18706 0.19210 0.23898 0.25063 0.26289 0.27013 0.27491 0.30632 0.32855 0.32967 0.35900 0.36111 0.37976 0.38019 0.39352 0.39370 0.41667 0.43596 0.46795 0.49085 0.49122 0.49243 0.54466 0.56980 0.62425 0.62973 0.65584 0.72422 0.72657 0.88295 0.92500 0.92532 0.94045 1.00525 1.01801 1.05647 1.08125 1.14502 1.17033 1.20558 1.26713 1.33503 1.46838 22.31105 22.52338 22.52578 22.61271 22.68684 22.69837 22.75114 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 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 -9.91322 -9.91010 -9.90635 -9.90634 -9.90156 -9.90154 -9.88520 -0.76650 -0.69631 -0.67497 -0.61102 -0.53219 -0.52137 -0.44881 -0.41371 -0.40975 -0.38665 -0.37085 -0.35229 -0.33533 -0.31322 -0.29681 -0.27832 -0.23103 -0.18181 -0.05875 -0.02776 0.07364 0.10407 0.11305 0.12397 0.12545 0.15145 0.15327 0.16823 0.17225 0.18706 0.19210 0.23898 0.25063 0.26289 0.27013 0.27491 0.30632 0.32855 0.32967 0.35900 0.36111 0.37976 0.38019 0.39352 0.39370 0.41667 0.43596 0.46795 0.49085 0.49122 0.49243 0.54466 0.56980 0.62425 0.62973 0.65584 0.72422 0.72657 0.88295 0.92500 0.92532 0.94045 1.00525 1.01801 1.05647 1.08125 1.14502 1.17033 1.20558 1.26713 1.33503 1.46838 22.31105 22.52338 22.52578 22.61271 22.68684 22.69837 22.75114 -0.00163 0.60032 -0.00058 -0.01282 0.00001 0.00063 0.00014 -0.05300 0.07453 0.00000 -0.07013 0.00000 0.03676 -0.01299 0.02647 0.00000 0.00001 0.00000 0.01741 0.00000 0.00508 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04659 -0.07129 0.00980 0.00001 0.00000 0.00272 -0.00001 0.02237 0.00002 0.01361 0.00000 0.00000 0.00056 -0.00003 -0.02024 0.00000 0.00000 0.00000 0.03471 0.00001 0.00000 0.00000 0.00200 0.00000 0.05915 -0.00003 0.00164 0.00003 0.00003 -0.02019 0.00000 0.03944 -0.01010 0.00000 0.00000 0.00000 -0.00644 0.07797 -0.00011 0.06343 -0.07790 0.06598 0.00001 0.00001 0.01052 0.00000 -0.03134 0.00000 0.02669 0.00000 0.03375 -0.43943 -0.00014 0.33999 -1.56561 0.33905 0.00004 0.47872 -0.00111 0.43380 -0.00042 -0.00913 0.00000 0.00050 0.00014 -0.06636 0.09370 0.00000 -0.08880 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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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.17424 0.81426 0.72685 0.66420 0.90569 0.86769 0.91751 0.16948 0.04313 0.18752 1.17445 0.81418 0.75399 0.51576 0.92693 0.90336 0.74487 0.02418 0.08473 0.25133 1.17445 0.81418 0.75399 0.51575 0.92694 0.90336 0.74487 0.02418 0.08471 0.25132 1.17444 0.81406 0.76649 0.36472 0.93468 0.89416 0.75320 -0.15143 -0.31050 0.19662 1.17442 0.81405 0.75492 0.53015 0.93056 0.91176 0.76075 0.10067 0.12877 0.25629 1.17442 0.81405 0.75492 0.53015 0.93056 0.91176 0.76075 0.10067 0.12878 0.25630 1.17439 0.81426 0.74768 0.64326 0.92340 0.93587 0.75911 0.12187 0.30540 0.30949 0.50505 0.26921 0.50506 0.26921 0.51549 0.27207 0.51549 0.27207 0.51510 0.25991 0.51510 0.25991 0.51278 0.27340 0.51278 0.27340 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C H H H H H H H H -0.470571 -0.193775 -0.193764 0.563563 -0.362346 -0.362354 -0.734731 0.225739 0.225726 0.212442 0.212440 0.224989 0.224991 0.213826 0.213825 0.00000 4.57053439e-01 -1.48970149e-05 7.83435556e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1617 0.0000 0.0002 1.1617 -37.1528 -37.8006 -46.5080 -0.0001 0.0005 -0.0001 3.3343 2.6865 -6.0208 -0.0001 0.0005 -0.0001 5.4325 -0.0003 -0.0093 -1.6458 -0.0011 -0.0012 4.6290 -0.0005 -0.0067 0.0002 -587.2888 -295.8036 -59.2660 0.0048 -0.0115 0.0039 0.0003 0.0059 0.0006 -138.5281 -119.4173 -73.1210 -0.0003 -0.0012 0.0015 0 -271.1154608 7.998E-9 4.084E-4 2.4789766,1.9973673,-4.4763439,-0.0000755,0.0003907,-0.000064 C01 [X(C7H8)] 0.4570534 -0.0000149 0.0000783 @ -0.001843276 -0.000009232 0.000002109 0.000212874 0.000166690 -0.000001442 0.000205497 -0.000155946 -0.000000551 -0.001348412 0.000000399 0.000001736 0.000710868 0.000336337 -0.000001106 0.000714142 -0.000338624 -0.000001435 0.000186357 -0.000000466 -0.000002955 0.000536580 0.000002085 -0.000035314 0.000534485 0.000000620 0.000032900 -0.000195561 0.000089446 0.000001417 -0.000192083 -0.000091766 0.000000596 -0.000067026 -0.000058986 0.000001868 -0.000069374 0.000058688 0.000002593 0.000307102 0.000007911 0.000000215 0.000307827 -0.000007156 -0.000000633 84.0749 AuxInfo=1/0/N:7,1,2,3,5,6,4/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3/rA:15CC3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;s2s4;s3s4;s4;s1;s1;s2;s3;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000137859 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:7,1,2,3,5,6,4/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3/rA:15CC3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;s2s4;s3s4;s4;s1;s1;s2;s3;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14550.inp" -scrdir="/scratch/" chk=000137859-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 000137859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 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 (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| 0.001844 0.000408 0.004137 0.001534 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.369615e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 264.8826953029 86 200 86 25 25 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,1,2,3,5,6,4/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3/rA:15CC3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;s2s4;s3s4;s4;s1;s1;s2;s3;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 1.514714 0.000000 1.514694 2.529473 0.000000 2.977690 2.489375 2.489374 0.000000 2.530542 1.364854 2.864185 1.475917 0.000000 2.530533 2.864187 1.364856 1.475916 2.506741 0.000000 4.351993 3.738869 3.738871 1.374303 2.491820 2.491822 0.000000 1.112709 2.160424 2.160442 3.762721 3.261052 3.261071 5.108952 0.000000 1.112696 2.160472 2.160466 3.763183 3.261350 3.261344 5.109571 1.760083 0.000000 2.238559 1.098386 3.526368 3.485210 2.138406 3.962410 4.628276 2.577893 2.577693 0.000000 2.238568 3.526387 1.098388 3.485192 3.962410 2.138380 4.628253 2.577953 2.577730 4.439218 0.000000 3.526515 2.138666 3.961296 2.208643 1.097694 3.496140 2.714903 4.174822 4.175075 2.467404 5.059644 0.000000 3.526492 3.961296 2.138653 2.208654 3.496146 1.097691 2.714928 4.174837 4.175049 5.059642 2.467341 4.395383 0.000000 5.015267 4.646707 4.107664 2.161685 3.497012 2.748182 1.096188 5.753087 5.753733 5.607156 4.812286 3.808924 2.511574 0.000000 5.015270 4.107660 4.646709 2.161688 2.748180 3.497015 1.096190 5.753074 5.753741 4.812317 5.607138 2.511545 3.808950 1.865610 0.000000 C7H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,1,2,3,5,6,4/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3/rA:15CC3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;s2s4;s3s4;s4;s1;s1;s2;s3;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 5.1010999 2.5395447 1.7134152 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= 1711 NPrTT= 8686 LenC2= 1691 LenP2D= 6540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 1.32D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -270.985512956224 -271.030299023719 -0.044786067495 -271.092603667838 -0.062304644120 -270.854309546165 0.238294121673 -271.081774536993 -0.227464990828 -271.115182261760 -0.033407724767 -271.115386556676 -0.000204294916 -271.115396412417 -0.000009855741 -271.115399176241 -0.000002763824 -271.115460684294 -0.000061508052 -271.115460802515 -0.000000118221 -271.115460691604 0.000000110911 -271.115460834756 -0.000000143152 -271.115460836063 -0.000000001306 -271.115460836112 -0.000000000050 -271.115460836131 -0.000000000019 -271.115460836 16 2.695932560444e+02 -1.158347605712e+03 3.527561935284e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7949915. IVT= 41944 IEndB= 41944 NGot= 402653184 MDV= 395611830 LenX= 395611830 LenY= 395603993 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7944835. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.18D-15 2.08D-09 XBig12= 5.35D+02 2.13D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.18D-15 2.08D-09 XBig12= 1.03D+02 2.82D+00. 45 vectors produced by pass 2 Test12= 3.18D-15 2.08D-09 XBig12= 7.32D-01 1.62D-01. 45 vectors produced by pass 3 Test12= 3.18D-15 2.08D-09 XBig12= 1.62D-04 3.25D-03. 26 vectors produced by pass 4 Test12= 3.18D-15 2.08D-09 XBig12= 2.53D-08 3.09D-05. 2 vectors produced by pass 5 Test12= 3.18D-15 2.08D-09 XBig12= 1.04D-12 1.56D-07. 1 vectors produced by pass 6 Test12= 3.18D-15 2.08D-09 XBig12= 3.15D-16 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 209 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.313 0.000 66.965 -0.001 0.000 35.000 332.617 0.000 102.864 -0.001 0.000 51.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT209.600S 2017-07-11T20:06:19.000+02:00 -9.91322 -9.91010 -9.90635 -9.90634 -9.90156 -9.90154 -9.88520 -0.76650 -0.69631 -0.67497 -0.61102 -0.53219 -0.52137 -0.44881 -0.41371 -0.40975 -0.38665 -0.37085 -0.35229 -0.33533 -0.31322 -0.29681 -0.27832 -0.23103 -0.18181 -0.05875 -0.02776 0.07364 0.10407 0.11305 0.12397 0.12545 0.15145 0.15327 0.16823 0.17225 0.18706 0.19210 0.23898 0.25063 0.26289 0.27013 0.27491 0.30632 0.32855 0.32967 0.35900 0.36111 0.37976 0.38019 0.39352 0.39370 0.41667 0.43596 0.46795 0.49085 0.49122 0.49243 0.54466 0.56980 0.62425 0.62973 0.65584 0.72422 0.72657 0.88295 0.92500 0.92532 0.94045 1.00525 1.01801 1.05647 1.08125 1.14502 1.17033 1.20558 1.26713 1.33503 1.46838 22.31105 22.52338 22.52578 22.61271 22.68684 22.69837 22.75114 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C H H H H H H H H -0.470571 -0.193775 -0.193765 0.563564 -0.362347 -0.362354 -0.734730 0.225739 0.225726 0.212442 0.212440 0.224989 0.224991 0.213826 0.213825 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C -0.019106 0.018667 0.018675 0.563564 -0.137358 -0.137363 -0.307080 0.00000 4.57052330e-01 1.01777640e-06 7.77257014e-05 1.25312825e+02 -6.16364752e-05 6.69651273e+01 -5.10335123e-04 -2.05255499e-04 3.50004864e+01 -10.2022 -10.0104 -0.0008 -0.0006 0.0006 21.9505 123.5656 308.8009 358.9567 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 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 123.5422 308.8000 358.9526 372.5348 492.9150 557.9906 587.2501 657.1863 772.0325 783.4334 801.9609 876.8617 926.1664 940.6194 943.3764 948.6677 982.7913 990.4860 1015.4741 1150.9493 1169.2456 1198.5864 1314.2553 1347.8407 1359.2878 1405.8242 1432.7006 1449.7513 1598.2457 1621.1365 1683.4434 2932.8933 2958.0614 3096.4072 3103.1789 3105.1890 3131.2745 3137.3964 3197.6696 2.3250 2.3816 2.3690 2.7291 5.7148 1.4991 6.7224 1.0552 5.2442 1.2007 1.9202 3.0925 1.4056 1.7503 1.7057 4.3015 1.2727 1.4279 1.5346 1.0818 1.1004 1.0654 1.4600 1.9343 1.4463 3.2268 1.1108 1.2843 3.9056 7.2846 6.4337 1.0598 1.0963 1.0613 1.0841 1.0851 1.0983 1.1000 1.1143 0.0209 0.1338 0.1798 0.2232 0.8181 0.2750 1.3659 0.2685 1.8416 0.4342 0.7276 1.4009 0.7104 0.9124 0.8944 2.2808 0.7242 0.8253 0.9324 0.8443 0.8864 0.9018 1.4858 2.0704 1.5745 3.7573 1.3434 1.5904 5.8779 11.2796 10.7426 5.3713 5.6521 5.9951 6.1506 6.1646 6.3447 6.3796 6.7131 1.2451 0.6935 0.6226 0.0000 0.0054 64.8457 0.4695 0.0000 0.0641 0.0000 19.8089 20.8407 43.8227 1.0657 79.2450 1.2303 0.0000 4.2932 5.1158 1.3482 0.0000 2.1420 0.4029 4.9204 1.0795 2.6379 20.3665 0.5166 20.5753 0.7861 15.7001 41.8641 21.4424 3.3164 0.3853 10.8061 77.4258 1.3087 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