Gaussian 09 GINC-KIMIK2077 CBGUSER 000230586 EM64L-G09RevD.01 4-Jan-2018 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 225.5868999999999 0 1 AuxInfo=1/0/N:16,15,12,13,8,10,9,5,6,7,14,11,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:26ClOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s6;s7;s2s3s6;s8;s10s12;s1s4s9;s2;s15;s8;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6005.inp" -scrdir="/scratch/" chk=000230586.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 000230586 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 12 12 13 15 15 15 16 16 16 14 11 15 11 7 14 6 7 8 9 11 10 12 17 14 18 13 19 13 20 21 16 22 23 24 25 26 1.7233 1.3736 1.4673 1.2095 1.3914 1.3253 1.4364 1.4292 1.4284 1.3762 1.4955 1.4328 1.3727 1.0971 1.4328 1.0944 1.3712 1.0923 1.4261 1.0906 1.0906 1.5128 1.1058 1.1046 1.0969 1.1005 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 7 6 6 7 5 5 9 4 4 5 5 5 12 6 6 14 7 7 13 2 2 3 8 8 13 10 10 12 1 1 4 2 2 2 16 16 22 15 15 15 24 24 25 2 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 15 15 15 15 15 15 16 16 16 16 16 16 15 14 7 8 8 9 11 11 5 10 10 12 17 17 14 18 18 13 19 19 3 6 6 13 20 20 12 21 21 4 9 9 16 22 23 22 23 23 24 25 26 25 26 26 117.8497 117.8219 117.3959 124.3592 118.2448 120.2053 120.2624 119.5321 122.1094 117.6706 120.2199 120.5391 118.7807 120.6765 117.9221 121.9337 120.1419 119.6197 118.1923 122.188 121.8136 109.3593 128.8248 120.8678 120.5162 118.6158 120.5065 120.7437 118.7496 118.0922 117.3656 124.5421 109.697 100.4334 108.5454 113.4245 112.867 111.0678 111.4479 111.3503 111.6358 107.3735 107.6627 107.1388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 15 15 11 11 11 14 14 7 7 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 9 9 4 4 5 5 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 2 2 2 22 22 22 23 23 23 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 15 15 15 7 7 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 3 6 16 22 23 5 10 1 9 9 11 9 11 4 10 4 10 12 17 12 17 14 18 14 18 2 3 2 3 13 19 13 19 13 20 13 20 1 4 1 4 12 21 12 21 10 21 10 21 24 25 26 24 25 26 24 25 26 1.4337 -179.0691 78.4268 -161.886 -45.3148 0.1578 -179.988 -179.8297 0.2993 0.5931 -179.5471 -179.3303 0.5295 -0.5924 179.557 179.3359 -0.5147 -179.6321 1.0585 0.4451 -178.8643 -0.1852 -179.6328 179.954 0.5063 161.5604 -18.9881 -18.5789 160.8727 -179.631 0.3103 0.2261 -179.8325 -0.0862 -179.9271 179.21 -0.6309 179.8409 -0.2872 -0.7011 179.1707 0.1437 -179.9868 -179.7952 0.0743 -0.2179 179.9101 179.626 -0.246 170.4298 -69.701 49.9972 59.0393 178.9085 -61.3932 -68.3978 51.4714 171.1696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36950 LenC2= 6490 LenP2D= 21617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.81D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00431 0.00867 0.01626 0.01676 0.01696 0.01711 0.01904 0.01944 0.01953 0.01973 0.02038 0.02096 0.02101 0.02107 0.02174 0.02260 0.02296 0.05137 0.05681 0.05695 0.05813 0.06442 0.11800 0.13752 0.14942 0.15784 0.15994 0.16002 0.16005 0.16016 0.16078 0.16128 0.19215 0.22025 0.22551 0.22788 0.24019 0.24485 0.24866 0.25004 0.25088 0.26577 0.27966 0.29922 0.31038 0.33088 0.33189 0.33538 0.33616 0.33911 0.34005 0.34242 0.34537 0.34621 0.34744 0.34801 0.37206 0.38315 0.38981 0.39639 0.40021 0.41060 0.42312 0.45995 0.48533 0.49716 0.50525 0.52306 0.57251 0.63570 0.93955 RFO step: Lambda=-1.25708751D-08. 1 2 3 0.00219555 0.00000301 0.00000000 0.00000194 0.00000003 0.00000003 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 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.46232 2.63648 2.82936 2.37495 2.62786 2.49352 2.74232 2.75031 2.70934 2.65193 2.84106 2.70028 2.64299 2.06285 2.69128 2.05957 2.63816 2.06682 2.70089 2.07009 2.06964 2.89261 2.08145 2.08595 2.08959 2.08391 2.08527 2.03416 2.05511 2.03866 2.18470 2.05982 2.08101 2.13349 2.06867 2.13754 2.04662 2.09903 2.10258 2.07371 2.10689 2.06454 2.10496 2.11369 2.09733 2.05058 2.13527 2.13609 1.94278 2.20431 2.11407 2.08402 2.08510 2.09355 2.09743 2.09221 2.05212 2.04156 2.18950 1.93206 1.80325 1.89210 1.95835 1.94598 1.92613 1.91059 1.93735 1.93727 1.88676 1.88785 1.90265 0.02699 -3.11975 1.50565 -2.67779 -0.63395 -0.00274 3.13866 3.14112 -0.00019 -0.00215 -3.13965 -3.13952 0.00617 0.00388 -3.13752 3.14157 0.00016 3.13686 -0.00810 -0.00046 3.13776 -0.00046 3.14083 3.13719 -0.00471 -3.07614 0.06007 0.06953 -3.07745 -3.14103 0.00003 0.00038 3.14145 0.00022 3.14139 -3.13794 0.00324 -3.13951 0.00180 0.00238 -3.13949 -0.00064 3.14112 3.14151 0.00008 0.00034 -3.14141 -3.14083 0.00060 3.05453 -1.14721 0.97178 1.05003 3.13147 -1.03272 -1.12076 0.96069 3.07968 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 -0.00001 0.00008 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00005 0.00007 -0.00009 -0.00002 0.00002 0.00001 0.00001 -0.00027 -0.00027 -0.00054 -0.00055 -0.00050 0.00013 0.00019 0.00013 -0.00004 0.00007 -0.00006 -0.00011 -0.00024 -0.00015 -0.00020 0.00002 -0.00004 0.00022 0.00047 0.00003 0.00029 0.00002 0.00007 0.00014 0.00019 -0.00282 -0.00282 -0.00295 -0.00295 -0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00027 -0.00024 -0.00021 -0.00004 -0.00025 -0.00009 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00011 -0.00010 -0.00016 -0.00008 -0.00007 -0.00013 -0.00013 -0.00012 -0.00018 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00014 0.00010 0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00020 0.00021 0.00058 0.00060 0.00065 0.00002 0.00009 0.00017 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00005 0.00005 0.00002 0.00005 0.00003 -0.00006 -0.00008 -0.00006 -0.00007 -0.00035 -0.00035 -0.00036 -0.00035 -0.00005 -0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00015 0.00011 -0.00013 0.00013 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00006 -0.00010 -0.00008 -0.00012 -0.00011 -0.00008 -0.00013 0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00015 0.00008 0.00003 0.00003 -0.00003 0.00004 0.00009 -0.00011 -0.00004 0.00003 0.00003 0.00000 -0.00007 -0.00006 0.00004 0.00006 0.00015 0.00015 0.00027 0.00030 -0.00013 0.00007 -0.00006 -0.00011 -0.00024 -0.00012 -0.00025 0.00004 -0.00009 0.00026 0.00049 0.00009 0.00032 -0.00004 -0.00001 0.00008 0.00011 -0.00318 -0.00317 -0.00331 -0.00330 -0.00008 -0.00007 0.00004 0.00005 -0.00003 0.00000 -0.00027 -0.00023 -0.00035 0.00007 -0.00038 0.00005 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00006 -0.00003 -0.00015 -0.00012 -0.00022 -0.00018 -0.00015 -0.00025 -0.00023 -0.00020 -0.00030 3.46237 2.63646 2.82937 2.37494 2.62786 2.49351 2.74231 2.75032 2.70936 2.65194 2.84107 2.70028 2.64298 2.06285 2.69128 2.05957 2.63816 2.06682 2.70091 2.07009 2.06964 2.89264 2.08144 2.08594 2.08959 2.08390 2.08528 2.03417 2.05512 2.03866 2.18470 2.05981 2.08101 2.13347 2.06869 2.13753 2.04662 2.09903 2.10258 2.07370 2.10690 2.06453 2.10495 2.11371 2.09733 2.05059 2.13527 2.13612 1.94277 2.20428 2.11407 2.08402 2.08510 2.09354 2.09743 2.09221 2.05213 2.04155 2.18951 1.93192 1.80334 1.89214 1.95839 1.94595 1.92617 1.91068 1.93724 1.93723 1.88680 1.88789 1.90265 0.02692 -3.11981 1.50569 -2.67773 -0.63379 -0.00259 3.13894 3.14143 -0.00032 -0.00209 -3.13971 -3.13963 0.00593 0.00376 -3.13777 -3.14158 0.00007 3.13712 -0.00761 -0.00038 3.13808 -0.00050 3.14081 3.13727 -0.00460 -3.07931 0.05690 0.06622 -3.08075 -3.14111 -0.00004 0.00042 3.14149 0.00019 3.14140 -3.13820 0.00301 -3.13987 0.00187 0.00200 -3.13944 -0.00062 3.14111 3.14152 0.00007 0.00032 -3.14141 -3.14089 0.00057 3.05437 -1.14733 0.97156 1.04984 3.13132 -1.03297 -1.12099 0.96049 3.07938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.009431 0.002196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.547571e-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 R27 1 2 2 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 12 12 13 15 15 15 16 16 16 14 11 15 11 7 14 6 7 8 9 11 10 12 17 14 18 13 19 13 20 21 16 22 23 24 25 26 1.8322 1.3952 1.4972 1.2568 1.3906 1.3195 1.4512 1.4554 1.4337 1.4033 1.5034 1.4289 1.3986 1.0916 1.4242 1.0899 1.3961 1.0937 1.4293 1.0954 1.0952 1.5307 1.1015 1.1038 1.1058 1.1028 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 7 6 6 7 5 5 9 4 4 5 5 5 12 6 6 14 7 7 13 2 2 3 8 8 13 10 10 12 1 1 4 2 2 2 16 16 22 15 15 15 24 24 25 2 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 15 15 15 15 15 15 16 16 16 16 16 16 15 14 7 8 8 9 11 11 5 10 10 12 17 17 14 18 18 13 19 19 3 6 6 13 20 20 12 21 21 4 9 9 16 22 23 22 23 23 24 25 26 25 26 26 116.5487 117.7493 116.8065 125.174 118.019 119.2333 122.2402 118.5261 122.472 117.2627 120.2653 120.4688 118.8149 120.7161 118.2892 120.6053 121.1054 120.1683 117.4896 122.3421 122.3889 111.3129 126.2975 121.1273 119.4053 119.4674 119.9513 120.1738 119.8749 117.578 116.9728 125.4492 110.6991 103.3188 108.4096 112.2054 111.4964 110.3592 109.4687 111.0021 110.9972 108.1036 108.1661 109.0139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 15 15 11 11 11 14 14 7 7 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 9 9 4 4 5 5 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 2 2 2 22 22 22 23 23 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 11 11 15 15 15 7 7 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 3 6 16 22 23 5 10 1 9 9 11 9 11 4 10 4 10 12 17 12 17 14 18 14 18 2 3 2 3 13 19 13 19 13 20 13 20 1 4 1 4 12 21 12 21 10 21 10 21 24 25 26 24 25 26 24 25 1.5462 -178.7484 86.2675 -153.4261 -36.3225 -0.1573 179.8322 179.973 -0.0109 -0.1234 -179.8885 -179.8814 0.3535 0.2226 -179.7665 -180.0015 0.0094 179.7289 -0.4643 -0.0264 179.7804 -0.0263 179.9562 179.7476 -0.2699 -176.2496 3.4418 3.9837 -176.325 -179.9676 0.002 0.022 179.9916 0.0126 179.9886 -179.7905 0.1855 -179.8809 0.1031 0.1366 -179.8793 -0.0365 179.9729 179.9955 0.0048 0.0195 -179.9898 -179.9565 0.0342 175.0114 -65.7304 55.6789 60.1621 179.4203 -59.1704 -64.2147 55.0435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:16,15,12,13,8,10,9,5,6,7,14,11,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:26ClOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s6;s7;s2s3s6;s8;s10s12;s1s4s9;s2;s15;s8;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.119530 0.000000 6.305787 2.258593 0.000000 2.622427 4.942861 5.179769 0.000000 4.492975 3.663815 3.013814 2.468292 0.000000 3.971893 2.342087 2.442879 2.831381 1.436397 0.000000 3.915320 4.768726 4.425213 1.391366 1.429197 2.448482 0.000000 5.918365 4.309700 2.893703 3.745775 1.428431 2.533699 2.452603 0.000000 2.700494 2.661609 3.612621 2.441837 2.438440 1.376152 2.787531 3.771384 0.000000 5.034489 6.079585 5.403745 2.416712 2.481330 3.771019 1.432829 2.826454 4.220155 0.000000 5.179046 1.373592 1.209500 4.326804 2.542660 1.495548 3.829669 2.998407 2.481811 5.023074 0.000000 6.660856 5.672269 4.198961 4.193948 2.432558 3.772424 2.803348 1.372687 4.869713 2.428844 4.370651 0.000000 6.285701 6.440052 5.306431 3.670974 2.830199 4.264604 2.423879 2.434505 5.054398 1.371184 5.226554 1.426116 0.000000 1.723319 4.082877 4.830675 1.325281 2.769847 2.406922 2.326694 4.195124 1.432784 3.621586 3.787185 4.979468 4.749322 0.000000 6.486538 1.467280 2.710226 6.403493 4.939028 3.723106 6.150069 5.318148 4.117409 7.401991 2.433662 6.675832 7.613360 5.541751 0.000000 7.340719 2.436760 3.153272 7.023620 5.375592 4.379168 6.624973 5.525808 4.950369 7.754361 3.109325 6.794378 7.817346 6.301915 1.512812 0.000000 6.565928 3.971497 2.143615 4.639475 2.180112 2.776429 3.444261 1.097052 4.141640 3.923432 2.646647 2.150440 3.434494 4.864123 4.726039 4.839759 0.000000 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188 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|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|V|V|V|V -100.71236 -18.81236 -18.77645 -14.01847 -10.04479 -9.99954 -9.96643 -9.95964 -9.95315 -9.93970 -9.93838 -9.91931 -9.91760 -9.91565 -9.91336 -9.89839 -9.19351 -7.01879 -7.00580 -7.00448 -1.04438 -0.96154 -0.90496 -0.81506 -0.78504 -0.76998 -0.71543 -0.69146 -0.68759 -0.63462 -0.59925 -0.57991 -0.56683 -0.51536 -0.48968 -0.48766 -0.48234 -0.44025 -0.43516 -0.43200 -0.41706 -0.40898 -0.40061 -0.39851 -0.39464 -0.38345 -0.37404 -0.35760 -0.34289 -0.33360 -0.32971 -0.32490 -0.30660 -0.29453 -0.28591 -0.27926 -0.27182 -0.24842 -0.23816 -0.22558 -0.22425 -0.11501 -0.06331 -0.05067 -0.00914 0.02106 0.03759 0.05382 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97465 1.00944 1.09323 0.91140 1.80337 1.78376 1.80158 0.22669 0.22816 0.22756 0.93793 0.68896 0.90691 0.93161 0.52770 0.94896 1.13233 0.85933 0.94639 0.88651 1.00491 1.19507 1.24455 0.18006 0.36563 0.45785 1.13243 0.85922 0.97011 0.84929 1.28896 1.09622 1.03149 0.39937 0.23917 0.35684 1.15972 0.83031 0.88519 0.74291 1.14401 0.94728 0.84444 0.20813 -0.10143 0.26942 1.17429 0.81373 0.75306 0.44947 0.91044 0.93354 0.78501 -0.17108 -0.12899 0.21052 1.17432 0.81378 0.75660 0.43903 0.89811 0.94098 0.78255 -0.07531 -0.14947 0.22229 1.17436 0.81380 0.76454 0.40485 0.93908 0.85998 0.78713 0.03909 0.08876 0.21912 1.17434 0.81396 0.75290 0.56501 0.97282 0.90958 0.75048 0.14799 0.04520 0.22249 1.17435 0.81394 0.75189 0.56347 0.92222 0.94826 0.75489 0.02081 0.07315 0.20546 1.17437 0.81400 0.75620 0.53283 0.93590 0.93218 0.75564 0.17540 0.01230 0.22271 1.17450 0.81375 0.80105 0.22218 0.90400 0.83259 0.75854 0.07327 0.08934 0.14130 1.17438 0.81407 0.75481 0.53649 0.91808 0.95205 0.74982 -0.03948 0.16005 0.23636 1.17440 0.81411 0.75733 0.53279 0.93056 0.94039 0.74703 0.06231 0.02078 0.23468 1.17433 0.81407 0.76035 0.58253 0.92951 0.83048 0.82423 0.24462 -0.03940 0.23976 1.17443 0.81419 0.75349 0.59317 0.66580 0.96653 0.95314 0.05109 0.16340 0.11885 1.17419 0.81439 0.72767 0.67097 0.92932 0.92262 0.88488 0.21936 0.20014 0.14162 0.50664 0.20150 0.50500 0.20638 0.51222 0.21803 0.51752 0.24577 0.51747 0.24364 0.51461 0.26263 0.51097 0.25875 0.51019 0.26220 0.50908 0.23533 0.50979 0.25725 2.7471 -1.6267 -0.5144 3.2338 -86.3617 -98.4664 -101.3874 12.7580 -2.3132 2.4307 9.0435 -3.0612 -5.9823 12.7580 -2.3132 2.4307 55.8711 -81.4499 25.3089 -6.7013 -32.1134 -1.1431 6.8152 -9.6209 8.4437 3.1020 -3031.9980 -2176.5466 -212.8573 141.1052 41.8243 94.3080 38.2371 62.9784 36.5418 -948.9165 -624.4993 -438.6449 33.6658 16.0695 -10.0078 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 0 225.5868999999999 AuxInfo=1/0/N:16,15,12,13,8,10,9,5,6,7,14,11,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:26ClOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s6;s7;s2s3s6;s8;s10s12;s1s4s9;s2;s15;s8;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.183843 0.000000 6.464241 2.324741 0.000000 2.708593 5.000152 5.233024 0.000000 4.619003 3.759542 3.029906 2.495032 0.000000 4.093510 2.394054 2.465115 2.859060 1.451172 0.000000 4.009316 4.860676 4.471489 1.390606 1.455402 2.475695 0.000000 6.048106 4.450304 2.912399 3.770499 1.433723 2.560966 2.476736 0.000000 2.784265 2.682964 3.681182 2.439093 2.462595 1.403341 2.793866 3.810434 0.000000 5.108061 6.185949 5.447381 2.407499 2.501267 3.795638 1.428925 2.849274 4.222250 0.000000 5.275736 1.395163 1.256771 4.361139 2.587267 1.503424 3.882476 3.080738 2.498954 5.085134 0.000000 6.787558 5.841166 4.246903 4.217181 2.458705 3.820176 2.827724 1.398608 4.917742 2.446241 4.478154 0.000000 6.396149 6.592947 5.359644 3.691578 2.864468 4.312715 2.448631 2.462833 5.091837 1.396054 5.323065 1.429250 0.000000 1.832179 4.106537 4.884909 1.319516 2.787016 2.427336 2.320261 4.216074 1.424164 3.607867 3.801256 5.003249 4.767271 0.000000 6.588912 1.497231 2.751848 6.485635 5.037175 3.784541 6.256716 5.456114 4.176864 7.522869 2.460787 6.848286 7.774686 5.599897 0.000000 7.211184 2.490962 3.340330 7.137191 5.682529 4.503985 6.895026 6.025122 4.892438 8.124702 3.234309 7.379461 8.333792 6.269705 1.530705 0.000000 6.703044 4.130409 2.162324 4.664707 2.180789 2.805260 3.465781 1.091611 4.192490 3.940877 2.745718 2.169651 3.455011 4.891041 4.880748 5.407404 0.000000 2.903791 2.295284 3.959131 3.407156 3.460040 2.171307 3.882741 4.721000 1.089879 5.310462 2.703447 5.914735 6.168125 2.195409 3.686496 4.402951 4.934925 0.000000 5.095447 7.023212 6.478170 2.584481 3.474935 4.638791 2.163518 3.942436 4.806541 1.093714 6.018724 3.455091 2.186061 3.900089 8.416481 9.019470 5.034018 5.864715 0.000000 7.874550 6.525514 4.654105 5.312336 3.448232 4.713998 3.923135 2.158839 5.905562 3.432636 5.134263 1.095447 2.187042 6.079781 7.370888 7.846795 2.494086 6.860144 4.359049 0.000000 7.272610 7.680406 6.359688 4.570525 3.959553 5.407890 3.444156 3.447787 6.157065 2.164588 6.395480 2.191264 1.095208 5.734021 8.838487 9.376033 4.351425 7.239283 2.531742 2.513667 0.000000 6.655782 2.052979 3.736601 6.928304 5.758526 4.419413 6.869113 6.312308 4.536104 8.191480 3.276844 7.704913 8.552195 5.916458 1.101455 2.197871 5.808834 3.842500 9.023933 8.277918 9.628332 0.000000 7.263826 2.122269 2.420630 6.835521 5.085585 4.028198 6.413981 5.245648 4.694638 7.571887 2.578031 6.593357 7.649172 6.098517 1.103836 2.190852 4.519061 4.391736 8.531732 6.986091 8.673068 1.810426 0.000000 8.235241 3.443140 4.144930 8.223683 6.706451 5.551045 7.957975 6.949544 5.954043 9.168426 4.208878 8.289167 9.313813 7.343561 2.166571 1.105765 6.238285 5.415142 10.084532 8.674911 10.341083 2.535844 2.552920 0.000000 7.401734 2.804268 2.888711 6.971243 5.297766 4.321413 6.562558 5.454686 4.943223 7.683423 3.062401 6.744291 7.762411 6.268233 2.183826 1.102758 4.779693 4.676238 8.619168 7.130734 8.763331 3.112123 2.516739 1.787906 0.000000 6.762469 2.724786 4.025691 7.012038 5.899786 4.643130 6.958046 6.443738 4.747524 8.244108 3.633561 7.789839 8.605178 6.043503 2.184311 1.103480 5.975894 4.124529 9.054873 8.358699 9.661087 2.551701 3.108048 1.789198 1.796287 0.000000 0.5308418 0.3626259 0.2201391 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36950 LenC2= 6463 LenP2D= 21444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.07D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1127.30025756648 -1127.23497016905 0.065287397435 -1127.46185135070 -0.226881181655 -1127.52066467375 -0.058813323054 -1127.58880000935 -0.068135335598 -1127.59366647428 -0.004866464931 -1127.59437478920 -0.000708314914 -1127.59455609726 -0.000181308066 -1127.59457663929 -0.000020542024 -1127.59457961208 -0.000002972795 -1127.59468214036 -0.000102528277 -1127.59468226995 -0.000000129588 -1127.59468221327 0.000000056677 -1127.59468243616 -0.000000222887 -1127.59468244661 -0.000000010452 -1127.59468244703 -0.000000000422 -1127.59468244707 -0.000000000034 -1127.59468244711 -0.000000000044 -1127.59468244708 0.000000000027 -1127.59468245 19 1.123878822141e+03 -4.907135556897e+03 1.527009962420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08080787e+00 -6.40006338e-01 -2.02395600e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008455870 0.043929771 -0.002212590 -0.005056243 0.018034483 -0.005365179 0.017430119 -0.064305996 0.023370962 -0.003331097 -0.003116168 -0.000262769 0.003871599 -0.005758085 0.002452296 0.005543459 -0.018163314 0.001669231 -0.012853783 0.008072119 -0.001495128 0.021348703 0.003225806 0.001067963 -0.006445158 0.019313368 -0.002049167 -0.001900353 0.020304714 -0.001119385 -0.019003214 0.051880541 -0.016269684 -0.013218654 -0.011730639 -0.001021333 -0.001000201 -0.019298233 0.000818920 0.010056980 -0.036831319 0.002318823 0.004053832 0.009609038 0.004593064 0.002923759 -0.008847362 -0.006998868 -0.003790236 0.001002726 -0.000055338 -0.001348233 -0.002871006 0.000031271 -0.000187280 0.001647079 -0.000111887 0.001552034 -0.003016997 0.000254661 -0.003294395 -0.001266700 -0.000249769 0.006150195 -0.004959751 0.000635404 0.002740717 -0.000284839 -0.000751064 0.005605018 0.000642127 0.000983285 -0.000494500 -0.001612549 0.001931634 -0.000897198 0.004401186 -0.002165352 0.064305996 0.013990154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1127.60709357200 -1127.60732498157 -0.000231409573 -1127.60732542661 -0.000000445038 -1127.60738334309 -0.000057916474 -1127.60737772228 0.000005620808 -1127.60738405234 -0.000006330064 -1127.60738410059 -0.000000048248 -1127.60738419707 -0.000000096482 -1127.60738419927 -0.000000002195 -1127.60738419950 -0.000000000231 -1127.60738419954 -0.000000000045 -1127.60738419955 -0.000000000002 -1127.60738420 12 1.123112797240e+03 -4.871294339151e+03 1.509579378948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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 V V V V -100.704280 -18.820110 -18.778292 -14.025927 -10.050676 -10.005810 -9.968982 -9.966641 -9.962632 -9.948015 -9.944079 -9.926423 -9.924805 -9.921557 -9.918846 -9.903872 -9.183250 -7.008947 -6.995675 -6.994702 -1.023658 -0.945758 -0.905325 -0.798837 -0.776829 -0.762033 -0.712877 -0.691459 -0.688835 -0.634130 -0.598393 -0.581391 -0.566701 -0.517294 -0.490491 -0.483574 -0.483008 -0.439034 -0.435540 -0.426634 -0.414486 -0.408909 -0.399015 -0.396379 -0.388645 -0.383007 -0.370846 -0.356739 -0.338096 -0.336682 -0.331152 -0.327986 -0.307351 -0.293196 -0.281768 -0.272569 -0.271821 -0.249098 -0.240352 -0.231182 -0.226330 -0.125158 -0.067925 -0.057807 -0.019564 -0.014444 0.032473 0.037806 0.084083 0.094593 0.098633 0.115755 0.117076 0.127574 0.136528 0.137553 0.145043 0.157048 0.162316 0.169639 0.181698 0.189574 0.191649 0.195517 0.204182 0.219829 0.229447 0.233257 0.241931 0.250442 0.252398 0.260288 0.266029 0.282670 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22400 0.97489 1.00994 1.09246 0.91809 1.80316 1.78258 1.80149 0.22714 0.22894 0.22794 0.93016 0.66537 0.90139 0.95639 0.57599 0.96645 1.13239 0.85929 0.94887 0.90284 0.99327 1.17208 1.25125 0.19495 0.35729 0.47360 1.13252 0.85915 0.97353 0.86898 1.29120 1.06850 1.01784 0.42486 0.23616 0.38570 1.15971 0.83032 0.88541 0.74088 1.14442 0.94990 0.84437 0.18951 -0.08671 0.26630 1.17434 0.81377 0.75212 0.47087 0.89881 0.92706 0.77948 -0.17716 -0.13228 0.20864 1.17436 0.81382 0.75421 0.47459 0.88983 0.92657 0.77978 -0.08232 -0.13280 0.22887 1.17438 0.81382 0.76450 0.41274 0.93732 0.85159 0.78735 0.02784 0.09465 0.22085 1.17437 0.81398 0.75357 0.58060 0.97101 0.90256 0.74334 0.14003 0.05618 0.22548 1.17437 0.81394 0.75429 0.56065 0.93097 0.93613 0.74894 0.01599 0.06291 0.20553 1.17439 0.81401 0.75628 0.54740 0.93441 0.92558 0.75106 0.16692 0.01301 0.22271 1.17460 0.81377 0.80027 0.25836 0.88581 0.82670 0.73564 0.06646 0.06668 0.16603 1.17442 0.81409 0.75567 0.54463 0.91297 0.94451 0.74348 -0.04553 0.15899 0.24057 1.17443 0.81413 0.75730 0.54478 0.93164 0.92646 0.74303 0.06775 0.02498 0.23624 1.17442 0.81408 0.75301 0.62510 0.92281 0.79671 0.81423 0.22541 -0.02099 0.22921 1.17445 0.81418 0.75208 0.60677 0.65773 0.97822 0.93453 0.05068 0.17747 0.11037 1.17423 0.81440 0.72786 0.67527 0.91672 0.93728 0.86538 0.20156 0.22798 0.12198 0.50717 0.19153 0.50564 0.19721 0.51131 0.21852 0.51497 0.25040 0.51479 0.24723 0.51550 0.25632 0.51000 0.25274 0.50660 0.27118 0.50827 0.24200 0.50829 0.26148 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 Cl O O N C C C C C C C C C C C C H H H H H H H H H H -0.030239 -0.285822 -0.258457 0.075891 0.284351 0.173083 -0.085045 -0.361127 -0.203710 -0.305778 0.205684 -0.243803 -0.220733 -0.333999 -0.256478 -0.662651 0.301302 0.297152 0.270166 0.234621 0.237980 0.228176 0.237252 0.222218 0.249733 0.230233 0.00000 1.06283066e+00 -8.01042095e-01 6.69550333e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7014 -2.0360 0.1702 3.3871 -83.3443 -101.7983 -101.2053 14.2546 -2.0383 0.2991 12.1050 -6.3490 -5.7560 14.2546 -2.0383 0.2991 62.7553 -79.9117 45.1040 -8.9695 -29.8576 14.6764 10.0091 -8.6079 21.6376 0.1354 -3114.2170 -2240.4054 -232.9529 101.5894 63.7057 64.7896 118.4230 84.6175 134.2585 -992.0001 -659.2753 -442.8810 47.7110 13.1856 -28.3667 0 -1127.6073842 5.371E-9 8.684E-6 8.999763,-4.7203266,-4.2794364,10.5979135,-1.5154483,0.2223877 C01 [X(C12H10Cl1N1O2)] 1.0628307 -0.8010421 0.066955 @ -0.000003579 0.000009029 0.000003033 -0.000009797 -0.000002399 -0.000024448 -0.000016512 0.000007231 0.000003492 0.000006157 0.000001143 0.000003796 0.000003092 0.000009987 -0.000003880 -0.000008383 0.000003877 -0.000004090 0.000000026 -0.000004275 0.000011015 -0.000000631 -0.000010173 -0.000001816 0.000002260 -0.000000893 0.000010690 -0.000000595 -0.000000767 -0.000005356 0.000025818 -0.000013586 0.000006883 0.000014245 -0.000003597 0.000000852 -0.000005828 -0.000000142 -0.000002006 -0.000013840 -0.000014088 -0.000026635 -0.000001880 0.000016805 0.000033420 0.000006559 0.000003765 -0.000008799 0.000003897 0.000000733 0.000003142 -0.000000821 -0.000000424 0.000001451 -0.000000046 -0.000003287 -0.000001307 0.000002033 -0.000002086 0.000001129 0.000002110 -0.000004701 0.000000927 0.000003292 -0.000002407 -0.000000623 0.000002327 0.000002579 -0.000005978 0.000000183 0.000002730 -0.000002517 -0.000004431 0.000001881 0.000007314 -0.000005655 0.000003065 0.000000309 225.5868999999999 AuxInfo=1/0/N:16,15,12,13,8,10,9,5,6,7,14,11,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:26ClOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s6;s7;s2s3s6;s8;s10s12;s1s4s9;s2;s15;s8;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000230586 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:16,15,12,13,8,10,9,5,6,7,14,11,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:26ClOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s6;s7;s2s3s6;s8;s10s12;s1s4s9;s2;s15;s8;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6776.inp" -scrdir="/scratch/" chk=000230586-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 000230586 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000040 0.079256 0.026074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.874743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.9947949560 188 436 188 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:16,15,12,13,8,10,9,5,6,7,14,11,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:26ClOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s6;s7;s2s3s6;s8;s10s12;s1s4s9;s2;s15;s8;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.183842 0.000000 6.464240 2.324740 0.000000 2.708593 5.000152 5.233024 0.000000 4.619003 3.759542 3.029906 2.495033 0.000000 4.093510 2.394054 2.465114 2.859060 1.451172 0.000000 4.009316 4.860675 4.471489 1.390607 1.455401 2.475695 0.000000 6.048105 4.450304 2.912400 3.770499 1.433723 2.560965 2.476736 0.000000 2.784265 2.682964 3.681182 2.439093 2.462595 1.403341 2.793865 3.810434 0.000000 5.108062 6.185949 5.447381 2.407500 2.501267 3.795637 1.428926 2.849273 4.222250 0.000000 5.275736 1.395163 1.256770 4.361140 2.587268 1.503424 3.882476 3.080738 2.498955 5.085135 0.000000 6.787558 5.841166 4.246903 4.217181 2.458705 3.820176 2.827724 1.398608 4.917742 2.446241 4.478154 0.000000 6.396149 6.592947 5.359644 3.691579 2.864468 4.312715 2.448632 2.462833 5.091837 1.396054 5.323065 1.429250 0.000000 1.832179 4.106537 4.884908 1.319516 2.787016 2.427336 2.320260 4.216074 1.424164 3.607867 3.801256 5.003249 4.767270 0.000000 6.588911 1.497231 2.751848 6.485635 5.037175 3.784541 6.256716 5.456115 4.176864 7.522869 2.460786 6.848287 7.774686 5.599897 0.000000 7.211184 2.490963 3.340329 7.137191 5.682529 4.503986 6.895026 6.025122 4.892438 8.124702 3.234309 7.379461 8.333793 6.269705 1.530706 0.000000 6.703044 4.130409 2.162324 4.664708 2.180790 2.805260 3.465781 1.091612 4.192490 3.940878 2.745718 2.169651 3.455012 4.891040 4.880748 5.407403 0.000000 2.903791 2.295284 3.959131 3.407156 3.460041 2.171308 3.882741 4.721001 1.089879 5.310462 2.703448 5.914735 6.168126 2.195410 3.686496 4.402952 4.934925 0.000000 5.095447 7.023212 6.478170 2.584481 3.474935 4.638791 2.163519 3.942436 4.806541 1.093715 6.018724 3.455091 2.186061 3.900089 8.416481 9.019470 5.034019 5.864715 0.000000 7.874551 6.525514 4.654106 5.312337 3.448232 4.713998 3.923135 2.158839 5.905562 3.432636 5.134263 1.095447 2.187042 6.079781 7.370889 7.846795 2.494086 6.860144 4.359050 0.000000 7.272611 7.680406 6.359688 4.570526 3.959553 5.407890 3.444156 3.447787 6.157065 2.164588 6.395481 2.191265 1.095208 5.734021 8.838487 9.376034 4.351425 7.239284 2.531742 2.513667 0.000000 6.655781 2.052980 3.736601 6.928304 5.758526 4.419413 6.869113 6.312308 4.536104 8.191480 3.276844 7.704913 8.552195 5.916459 1.101455 2.197871 5.808834 3.842500 9.023934 8.277918 9.628333 0.000000 7.263826 2.122269 2.420630 6.835521 5.085586 4.028199 6.413981 5.245649 4.694638 7.571887 2.578031 6.593358 7.649173 6.098517 1.103836 2.190852 4.519061 4.391736 8.531732 6.986092 8.673069 1.810425 0.000000 8.235240 3.443140 4.144930 8.223683 6.706450 5.551045 7.957974 6.949544 5.954042 9.168426 4.208878 8.289167 9.313813 7.343560 2.166572 1.105764 6.238284 5.415142 10.084532 8.674911 10.341083 2.535844 2.552920 0.000000 7.401733 2.804268 2.888710 6.971243 5.297766 4.321413 6.562558 5.454686 4.943223 7.683423 3.062401 6.744291 7.762411 6.268232 2.183826 1.102757 4.779693 4.676238 8.619167 7.130734 8.763332 3.112122 2.516740 1.787906 0.000000 6.762468 2.724787 4.025691 7.012038 5.899787 4.643130 6.958046 6.443738 4.747525 8.244108 3.633561 7.789839 8.605179 6.043503 2.184311 1.103480 5.975894 4.124529 9.054873 8.358700 9.661088 2.551700 3.108048 1.789197 1.796287 0.000000 C12H10ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:16,15,12,13,8,10,9,5,6,7,14,11,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:26ClOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s6;s7;s2s3s6;s8;s10s12;s1s4s9;s2;s15;s8;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5308418 0.3626259 0.2201391 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= 7260 NPrTT= 36950 LenC2= 6463 LenP2D= 21444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.07D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1127.32708912313 -1127.17424372490 0.152845398236 -1127.45813208901 -0.283888364112 -1127.49840853272 -0.040276443709 -1127.59522860759 -0.096820074871 -1127.60493927686 -0.009710669270 -1127.60698024212 -0.002040965258 -1127.60732346687 -0.000343224756 -1127.60736248931 -0.000039022440 -1127.60736811419 -0.000005624878 -1127.60733308718 0.000035027013 -1127.60733313339 -0.000000046210 -1127.60733325436 -0.000000120969 -1127.60733343720 -0.000000182848 -1127.60733345169 -0.000000014487 -1127.60733345243 -0.000000000741 -1127.60733345257 -0.000000000134 -1127.60733345259 -0.000000000019 -1127.60733345255 0.000000000038 -1127.60733345 19 1.123113066747e+03 -4.871294944751e+03 1.509579749596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207696. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.56D-15 1.23D-09 XBig12= 6.10D+02 1.43D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.56D-15 1.23D-09 XBig12= 1.92D+02 3.00D+00. 78 vectors produced by pass 2 Test12= 9.56D-15 1.23D-09 XBig12= 1.09D+00 1.83D-01. 78 vectors produced by pass 3 Test12= 9.56D-15 1.23D-09 XBig12= 1.48D-03 6.35D-03. 65 vectors produced by pass 4 Test12= 9.56D-15 1.23D-09 XBig12= 3.45D-07 4.16D-05. 14 vectors produced by pass 5 Test12= 9.56D-15 1.23D-09 XBig12= 2.09D-11 4.93D-07. 2 vectors produced by pass 6 Test12= 9.56D-15 1.23D-09 XBig12= 2.84D-15 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.717 -19.167 211.258 5.271 -0.666 69.410 365.582 -39.207 481.107 18.091 -2.837 103.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1355.800S Thu Jan 4 06:18:01 2018 -100.70427 -18.82011 -18.77828 -14.02592 -10.05067 -10.00580 -9.96898 -9.96663 -9.96263 -9.94801 -9.94407 -9.92642 -9.92480 -9.92155 -9.91884 -9.90387 -9.18325 -7.00894 -6.99567 -6.99470 -1.02366 -0.94576 -0.90532 -0.79883 -0.77683 -0.76203 -0.71288 -0.69146 -0.68883 -0.63413 -0.59839 -0.58139 -0.56670 -0.51729 -0.49049 -0.48357 -0.48301 -0.43903 -0.43554 -0.42663 -0.41448 -0.40891 -0.39901 -0.39638 -0.38864 -0.38301 -0.37084 -0.35674 -0.33809 -0.33668 -0.33115 -0.32798 -0.30735 -0.29320 -0.28177 -0.27256 -0.27181 -0.24909 -0.24035 -0.23118 -0.22633 -0.12516 -0.06792 -0.05781 -0.01956 -0.01444 0.03247 0.03781 0.08408 0.09458 0.09866 0.11576 0.11709 0.12757 0.13653 0.13756 0.14506 0.15706 0.16232 0.16967 0.18170 0.18958 0.19166 0.19554 0.20421 0.21984 0.22943 0.23326 0.24194 0.25044 0.25244 0.26034 0.26605 0.28272 0.28539 0.29447 0.30115 0.30866 0.32226 0.32780 0.33664 0.33833 0.34063 0.34311 0.35483 0.36073 0.37231 0.38456 0.39307 0.39494 0.40353 0.40881 0.41958 0.43952 0.43990 0.44608 0.45398 0.48524 0.50227 0.50940 0.51463 0.51733 0.53875 0.56747 0.58236 0.61034 0.61350 0.65308 0.66047 0.66440 0.67817 0.68390 0.71032 0.71956 0.73120 0.75213 0.77353 0.78255 0.80514 0.81162 0.86107 0.87362 0.88352 0.91749 0.92303 0.94775 0.95560 0.98188 0.99750 1.02408 1.03198 1.04341 1.07324 1.07851 1.10072 1.10680 1.13182 1.16055 1.18232 1.20992 1.23493 1.26027 1.36776 1.37216 1.43141 1.47916 1.68507 1.75729 5.87453 5.89854 5.91105 8.82271 22.24031 22.44671 22.47784 22.48229 22.55874 22.56255 22.60301 22.60590 22.66425 22.67075 22.72683 22.76230 31.52425 41.49977 41.54616 217.72600 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 Cl O O N C C C C C C C C C C C C H H H H H H H H H H -0.030278 -0.285843 -0.258492 0.075785 0.284314 0.173208 -0.084871 -0.361252 -0.203830 -0.305736 0.205746 -0.243803 -0.220774 -0.333934 -0.256452 -0.662619 0.301302 0.297187 0.270160 0.234621 0.238001 0.228182 0.237244 0.222197 0.249724 0.230214 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 16 Cl O O N C C C C C C C C C C C C -0.030278 -0.285843 -0.258492 0.075785 0.284314 0.173208 -0.084871 -0.059950 0.093357 -0.035576 0.205746 -0.009182 0.017226 -0.333934 0.208974 0.039515 0.00000 -1.02455875e+00 -8.51891540e-01 -1.86071496e-02 1.98716710e+02 -1.91674669e+01 2.11258476e+02 5.27147567e+00 -6.66187162e-01 6.94100757e+01 -6.7845 -4.2712 -0.0030 -0.0023 -0.0022 2.4743 22.1841 51.1176 72.8600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1280 51.1083 72.8526 88.0899 121.9608 135.3913 184.7243 196.3322 225.0468 274.3359 287.7435 319.1470 341.0593 367.4744 408.9946 435.2785 487.0402 515.8858 527.8081 554.0481 590.6671 651.1336 672.0746 723.6849 737.1208 782.4927 786.3485 793.6538 821.4156 833.2064 865.7054 896.3431 918.1087 964.1136 985.1438 1010.1614 1017.1952 1027.8250 1087.6541 1096.4724 1131.9384 1151.5988 1156.0231 1182.4693 1235.7438 1267.9841 1280.2967 1287.0337 1347.9778 1357.1980 1379.2638 1394.1768 1412.5007 1451.6267 1456.7425 1465.0248 1484.1111 1500.3761 1542.7238 1562.9856 1615.3190 1618.5091 2994.9593 3033.6300 3090.3121 3096.4149 3122.2479 3137.6107 3155.0411 3175.7044 3188.6334 3209.9610 4.7722 3.6525 4.4684 5.6862 3.9075 4.9832 4.4332 3.4459 1.5293 5.4231 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