Gaussian 09 GINC-KIMIK2030 CBGUSER 000148902 EM64L-G09RevD.01 22-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 197.5354999999999 0 1 AuxInfo=1/0/N:9,13,8,11,10,12,1,5,7,6,2,3,4/CRV:6.3,9.2,12.1,13.1/rA:25ClOO1O1NNN2CCCCC3CHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s8;s2s9;s6;s3s5s6;s1s11;s8;s8;s9;s9;s5;s10;s10;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27655.inp" -scrdir="/scratch/" chk=000148902.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 000148902 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 35 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 11 13 13 13 10 25 12 7 8 12 18 7 11 12 9 14 15 10 16 17 19 20 13 21 22 23 24 1.781 1.4214 0.9724 1.2352 1.2357 1.4452 1.3931 1.0134 1.4911 1.4575 1.4038 1.5231 1.0953 1.0955 1.5239 1.0969 1.0975 1.0941 1.0942 1.5193 1.0973 1.0963 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 12 7 7 11 4 5 5 5 9 9 14 8 8 8 10 10 16 2 2 2 9 9 19 6 6 6 13 13 21 3 3 5 1 1 1 11 11 23 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 25 12 18 18 11 12 12 6 9 14 15 14 15 15 10 16 17 16 17 17 9 19 20 19 20 20 13 21 22 21 22 22 5 6 6 11 23 24 23 24 24 107.5905 121.9922 117.1527 120.8537 118.4712 120.1648 121.3636 113.6047 112.5253 107.1122 109.3242 110.3085 109.7542 107.6695 112.8028 109.5591 109.9902 109.2237 109.2285 105.7931 108.7642 108.146 108.2075 112.1506 110.9603 108.4978 112.5973 107.8719 109.9562 108.822 111.4652 105.8306 121.9023 122.7221 115.3755 111.3337 107.6976 107.5212 111.1171 111.1512 107.8448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 12 12 12 18 18 18 8 8 18 18 11 12 7 7 7 12 12 12 7 7 11 11 5 5 5 14 14 14 15 15 15 8 8 8 16 16 16 17 17 17 6 6 6 21 21 21 22 22 22 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 8 8 8 8 8 8 12 12 12 12 7 7 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 19 20 9 14 15 9 14 15 3 6 3 6 4 4 13 21 22 13 21 22 3 5 3 5 10 16 17 10 16 17 10 16 17 2 19 20 2 19 20 2 19 20 1 23 24 1 23 24 1 23 24 61.5056 -60.5263 -177.8665 89.993 -148.6193 -32.2274 -89.5705 31.8172 148.2091 0.0041 179.9052 179.5517 -0.5472 -0.194 179.9979 90.1946 -149.7141 -34.752 -89.9998 30.0916 145.0537 179.7933 -0.1069 -0.0091 -179.9093 60.8174 -177.2844 -61.3979 -58.7299 63.1683 179.0548 -177.2055 -55.3073 60.5793 -179.2749 -59.7086 61.8094 58.638 178.2043 -60.2777 -56.6325 62.9338 -175.5482 -179.7941 60.1604 -59.9489 60.6644 -59.3811 -179.4905 -55.6767 -175.7223 64.1684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28274 LenC2= 5056 LenP2D= 16778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.99D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00443 0.00457 0.00508 0.00579 0.00927 0.01037 0.01351 0.01401 0.01621 0.01789 0.03511 0.03572 0.04208 0.04577 0.04639 0.04821 0.04900 0.05173 0.05504 0.05543 0.05877 0.05994 0.08506 0.09263 0.09782 0.11821 0.12385 0.12654 0.12996 0.13922 0.15216 0.15920 0.16110 0.16231 0.18209 0.21468 0.21888 0.22068 0.22149 0.22333 0.22588 0.23328 0.24973 0.25635 0.27790 0.29432 0.30108 0.30290 0.31418 0.33790 0.33983 0.34040 0.34112 0.34165 0.34241 0.34296 0.34299 0.34408 0.35092 0.37178 0.39268 0.41559 0.45333 0.46228 0.47682 0.52792 0.53435 0.83695 0.87940 RFO step: Lambda=-7.41727851D-07. 1 2 3 0.00356446 0.00000457 0.00000000 0.00000280 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.55900 2.77786 1.87209 2.38391 2.41224 2.78879 2.58595 1.93530 2.64590 2.79799 2.76166 2.92374 2.08993 2.08538 2.90983 2.09158 2.09438 2.10092 2.08658 2.90545 2.07972 2.08488 2.07704 2.07748 1.90277 2.11226 2.11960 2.05128 2.14866 2.03629 2.09824 2.00798 1.98598 1.87852 1.88080 1.92511 1.90522 1.88523 1.98082 1.89410 1.89732 1.89489 1.92535 1.86781 1.95880 1.93331 1.81750 1.92927 1.93013 1.89092 1.93622 1.88041 1.87537 1.92082 1.92280 1.92740 2.20475 2.08450 1.99394 1.89072 1.85000 1.84887 1.95306 1.96368 1.94973 1.05388 -1.11176 -3.14103 1.51605 -2.62835 -0.59909 -1.61630 0.52248 2.55175 0.00586 -3.13761 3.13856 -0.00490 -0.02940 3.11524 1.58387 -2.59579 -0.51890 -1.56087 0.54265 2.61954 -3.09533 0.04800 0.04922 -3.09064 1.13005 -3.04502 -1.01935 -0.98292 1.12520 -3.13232 -3.05168 -0.94356 1.08211 3.06676 -1.04853 1.04553 0.95909 3.12698 -1.06215 -1.08248 1.08541 -3.10372 -3.12765 1.12233 -1.08972 1.07614 -0.95706 3.11407 -1.05324 -3.08644 0.98469 -0.00005 -0.00002 0.00003 0.00034 -0.00013 0.00005 -0.00008 0.00002 0.00008 -0.00006 0.00016 -0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00005 0.00000 -0.00003 0.00008 -0.00005 0.00002 -0.00001 -0.00002 -0.00006 -0.00005 0.00010 -0.00005 -0.00006 0.00001 0.00005 -0.00042 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00004 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00013 0.00014 0.00002 0.00000 0.00002 -0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00003 -0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00008 0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00002 -0.00007 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00005 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00004 -0.00004 -0.00011 -0.00011 -0.00013 -0.00008 -0.00008 -0.00009 0.00024 -0.00014 0.00021 -0.00017 -0.00001 -0.00003 0.00003 0.00007 0.00000 0.00005 0.00009 0.00002 -0.00013 0.00022 -0.00015 0.00020 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00006 0.00005 0.00004 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00004 0.00002 -0.00004 -0.00006 -0.00001 -0.00001 -0.00003 0.00002 -0.00058 0.00004 0.00018 0.00036 -0.00002 0.00017 -0.00014 0.00007 0.00035 -0.00009 0.00049 0.00004 -0.00002 0.00012 0.00023 0.00004 -0.00002 0.00018 0.00003 0.00029 -0.00008 0.00016 0.00008 0.00005 0.00005 -0.00030 0.00058 -0.00028 -0.00014 0.00000 0.00014 -0.00065 0.00021 -0.00018 0.00012 0.00012 -0.00017 -0.00012 0.00005 -0.00019 -0.00009 0.00023 -0.00010 0.00010 0.00040 0.00026 -0.00021 -0.00028 -0.00011 -0.00007 -0.00017 0.00009 0.00001 0.00003 -0.00010 0.00015 0.00004 -0.00048 0.00044 0.00030 0.00050 0.00049 -0.00030 -0.00052 -0.00032 -0.00020 -0.00032 -0.00024 -0.00457 -0.00441 -0.00457 -0.00416 -0.00400 -0.00417 -0.00017 -0.00036 -0.00055 -0.00075 -0.00050 -0.00033 0.00017 0.00015 0.00039 0.00000 -0.00002 0.00021 0.00003 0.00021 0.00019 0.00038 -0.00048 -0.00030 -0.00032 -0.00049 -0.00030 -0.00033 -0.00031 -0.00012 -0.00015 0.00049 0.00092 0.00058 0.00054 0.00097 0.00063 0.00034 0.00076 0.00042 0.00039 -0.00023 0.00087 0.00037 -0.00025 0.00086 0.00022 -0.00040 0.00071 -0.00064 0.00002 0.00017 0.00031 -0.00001 0.00016 -0.00013 0.00007 0.00027 -0.00006 0.00050 0.00004 0.00000 0.00013 0.00025 0.00005 -0.00001 0.00018 0.00004 0.00027 -0.00006 0.00016 0.00009 0.00006 0.00007 -0.00028 0.00055 -0.00027 -0.00011 -0.00001 0.00012 -0.00071 0.00021 -0.00017 0.00014 0.00011 -0.00017 -0.00014 0.00007 -0.00017 -0.00009 0.00020 -0.00010 0.00009 0.00040 0.00029 -0.00022 -0.00028 -0.00011 -0.00008 -0.00016 0.00009 -0.00001 0.00005 -0.00007 0.00011 0.00006 -0.00045 0.00039 0.00031 0.00051 0.00050 -0.00032 -0.00051 -0.00036 -0.00023 -0.00036 -0.00029 -0.00468 -0.00452 -0.00470 -0.00424 -0.00408 -0.00426 0.00008 -0.00050 -0.00035 -0.00093 -0.00050 -0.00036 0.00020 0.00022 0.00039 0.00005 0.00007 0.00024 -0.00010 0.00044 0.00004 0.00058 -0.00046 -0.00028 -0.00031 -0.00046 -0.00029 -0.00032 -0.00025 -0.00008 -0.00011 0.00048 0.00093 0.00057 0.00051 0.00096 0.00060 0.00034 0.00079 0.00044 0.00037 -0.00027 0.00089 0.00033 -0.00031 0.00085 0.00021 -0.00043 0.00073 3.55836 2.77788 1.87226 2.38422 2.41223 2.78895 2.58582 1.93536 2.64618 2.79794 2.76215 2.92378 2.08992 2.08550 2.91008 2.09164 2.09438 2.10110 2.08662 2.90571 2.07966 2.08504 2.07713 2.07754 1.90284 2.11198 2.12015 2.05101 2.14855 2.03628 2.09835 2.00727 1.98619 1.87835 1.88095 1.92522 1.90504 1.88509 1.98088 1.89394 1.89723 1.89508 1.92525 1.86790 1.95919 1.93360 1.81729 1.92898 1.93002 1.89084 1.93606 1.88050 1.87536 1.92086 1.92273 1.92751 2.20481 2.08405 1.99432 1.89104 1.85051 1.84937 1.95274 1.96317 1.94936 1.05366 -1.11212 -3.14132 1.51137 -2.63287 -0.60379 -1.62054 0.51841 2.54749 0.00594 -3.13811 3.13822 -0.00583 -0.02990 3.11489 1.58407 -2.59557 -0.51851 -1.56083 0.54271 2.61978 -3.09543 0.04843 0.04926 -3.09006 1.12959 -3.04530 -1.01967 -0.98338 1.12491 -3.13264 -3.05193 -0.94364 1.08200 3.06724 -1.04760 1.04611 0.95959 3.12794 -1.06154 -1.08214 1.08620 -3.10328 -3.12728 1.12207 -1.08882 1.07647 -0.95737 3.11492 -1.05303 -3.08687 0.98542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000419 0.000063 0.009264 0.003565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.441685e-07 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 1 2 2 3 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 11 13 13 13 10 25 12 7 8 12 18 7 11 12 9 14 15 10 16 17 19 20 13 21 22 23 24 1.8833 1.47 0.9907 1.2615 1.2765 1.4758 1.3684 1.0241 1.4002 1.4806 1.4614 1.5472 1.1059 1.1035 1.5398 1.1068 1.1083 1.1118 1.1042 1.5375 1.1005 1.1033 1.0991 1.0994 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 10 8 8 12 7 7 11 4 5 5 5 9 9 14 8 8 8 10 10 16 2 2 2 9 9 19 6 6 6 13 13 21 3 3 5 1 1 1 11 11 23 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 25 12 18 18 11 12 12 6 9 14 15 14 15 15 10 16 17 16 17 17 9 19 20 19 20 20 13 21 22 21 22 22 5 6 6 11 23 24 23 24 24 109.0206 121.0238 121.4442 117.53 123.1089 116.6708 120.2201 115.0488 113.7881 107.6313 107.762 110.3005 109.1608 108.0156 113.4925 108.5242 108.7084 108.569 110.3143 107.0176 112.2308 110.7708 104.1353 110.5389 110.5885 108.3417 110.9371 107.7394 107.4508 110.0546 110.1684 110.4319 126.3227 119.4331 114.2441 108.3304 105.9971 105.9326 111.9021 112.5104 111.7111 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 25 25 25 12 12 12 18 18 18 8 8 18 18 11 12 7 7 7 12 12 12 7 7 11 11 5 5 5 14 14 14 15 15 15 8 8 8 16 16 16 17 17 17 6 6 6 21 21 21 22 22 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 10 10 10 8 8 8 8 8 8 12 12 12 12 7 7 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 9 19 20 9 14 15 9 14 15 3 6 3 6 4 4 13 21 22 13 21 22 3 5 3 5 10 16 17 10 16 17 10 16 17 2 19 20 2 19 20 2 19 20 1 23 24 1 23 24 1 23 60.3831 -63.6991 -179.9679 86.8633 -150.5932 -34.3251 -92.6074 29.9362 146.2043 0.3358 -179.7717 179.8265 -0.281 -1.6844 178.4904 90.7493 -148.7279 -29.7307 -89.4314 31.0914 150.0886 -177.3495 2.75 2.8199 -177.0806 64.747 -174.4667 -58.4047 -56.3172 64.4691 -179.4688 -174.8482 -54.0619 62.0002 175.7127 -60.0763 59.9046 54.9516 179.1626 -60.8565 -62.0218 62.1893 -177.8298 -179.2011 64.305 -62.4362 61.6583 -54.8356 178.4232 -60.3463 -176.8401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 197.5354999999999 AuxInfo=1/0/N:9,13,8,11,10,12,1,5,7,6,2,3,4/CRV:6.3,9.2,12.1,13.1/rA:25ClOO1O1NNN2CCCCC3CHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s8;s2s9;s6;s3s5s6;s1s11;s8;s8;s9;s9;s5;s10;s10;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.717873 0.000000 4.829385 5.454692 0.000000 4.615490 7.138037 4.601457 0.000000 6.184293 4.293538 2.298966 3.979207 0.000000 4.057721 5.975880 2.317613 2.285998 2.363811 0.000000 4.911040 6.102915 3.657655 1.235657 2.750271 1.491101 0.000000 7.301735 3.764825 2.817089 5.420302 1.445170 3.720200 4.187852 0.000000 7.664667 2.395068 3.488343 6.167170 2.468734 4.510002 4.974582 1.523058 0.000000 8.107724 1.421430 4.536050 6.075893 3.006859 4.904862 4.963278 2.537928 1.523912 0.000000 2.729291 7.110341 2.837566 2.684825 3.725612 1.457468 2.533698 4.972408 5.681335 6.171497 0.000000 4.902545 5.127256 1.235238 3.570271 1.393076 1.403837 2.509547 2.482420 3.321054 4.034096 2.494950 0.000000 1.780959 7.058967 3.505026 3.342563 4.512957 2.476772 3.357422 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74382 1.22406 0.97372 1.01212 1.08383 0.92014 1.78625 1.79927 1.80299 0.22843 0.22761 0.22737 0.71646 0.87918 0.92569 0.59205 0.87965 0.96732 1.13228 0.85955 0.94459 0.89017 1.16443 1.08682 1.21607 0.40921 0.28806 0.42568 1.13247 0.85923 0.97182 0.84426 1.29356 1.04656 1.06224 0.43371 0.24490 0.35719 1.13269 0.85887 0.99318 0.91831 1.07994 1.23269 1.00179 0.23714 0.39103 0.33379 1.15909 0.83124 0.82111 0.69067 0.95710 1.02878 1.14892 0.12132 0.21363 0.41711 1.15943 0.83070 0.84580 0.73089 0.98027 0.95019 1.08111 0.12558 0.13013 0.35948 1.16060 0.82949 0.97168 0.86124 1.04659 0.83174 0.77738 0.11087 0.15012 0.18768 1.17425 0.81429 0.73246 0.61857 0.80556 0.93809 0.92117 0.06847 0.19819 0.13867 1.17426 0.81420 0.73142 0.58651 0.92067 0.88973 0.87585 0.16420 0.14961 0.09189 1.17434 0.81428 0.74538 0.57896 0.90704 0.87196 0.83869 0.19403 0.11024 0.09236 1.17422 0.81428 0.73375 0.60845 0.81443 0.92668 0.93457 0.10346 0.12632 0.11722 1.17441 0.81449 0.79571 0.09070 0.85818 0.86312 0.80941 0.08160 0.06407 0.13658 1.17430 0.81417 0.73254 0.75185 0.79588 0.92375 0.93748 0.10168 0.20988 0.17273 0.51879 0.26164 0.51301 0.22478 0.51395 0.24715 0.51620 0.26468 0.49285 0.17678 0.52373 0.28111 0.52119 0.26260 0.50626 0.21420 0.50734 0.22142 0.51180 0.19954 0.51265 0.21015 0.49932 0.16546 1.1554 -1.0401 -0.6620 1.6896 -101.9317 -89.5655 -86.3369 -0.6673 -5.1141 6.5286 -9.3203 3.0459 6.2744 -0.6673 -5.1141 6.5286 39.7107 -36.6151 -18.6321 54.8476 -35.9007 -70.5910 13.6861 -13.1801 -3.4072 1.8727 -4729.0353 -825.8553 -576.6998 166.0388 -108.7347 162.9854 -4.9633 39.4324 -21.6931 -834.5177 -853.6003 -226.6030 -18.6521 59.7253 73.3140 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.5354999999999 AuxInfo=1/0/N:9,13,8,11,10,12,1,5,7,6,2,3,4/CRV:6.3,9.2,12.1,13.1/rA:25ClOO1O1NNN2CCCCC3CHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s8;s2s9;s6;s3s5s6;s1s11;s8;s8;s9;s9;s5;s10;s10;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.097008 0.000000 4.831837 5.657012 0.000000 4.776904 7.305775 4.607908 0.000000 6.273743 4.497487 2.347142 3.928587 0.000000 4.137906 6.224858 2.353511 2.259054 2.377112 0.000000 5.004837 6.257008 3.586352 1.276502 2.652473 1.400151 0.000000 7.408628 3.882585 2.886964 5.397579 1.475762 3.767409 4.121194 0.000000 7.795749 2.498925 3.535376 6.165816 2.532500 4.577184 4.935362 1.547176 0.000000 8.344716 1.469981 4.637319 6.147002 3.128514 5.046636 5.023502 2.581502 1.539818 0.000000 2.780683 7.391075 2.832931 2.750880 3.747965 1.480634 2.533278 5.021954 5.752304 6.331351 0.000000 5.004101 5.308400 1.261511 3.578321 1.368428 1.461406 2.435785 2.476312 3.326619 4.110943 2.550720 0.000000 1.883343 7.329168 3.450115 3.412649 4.526681 2.486589 3.360474 5.711129 6.068205 6.515208 1.537495 3.356975 0.000000 8.308868 4.161271 3.870214 5.768974 2.095156 4.437577 4.522581 1.105941 2.191838 2.814404 5.780757 3.312086 6.591547 0.000000 7.367918 4.665715 2.574932 5.902474 2.095063 4.015833 4.647310 1.103535 2.175390 3.518467 5.062364 2.604387 5.831471 1.787681 0.000000 8.700872 2.703229 4.252707 7.228001 3.459267 5.572042 5.980427 2.169540 1.106818 2.163687 6.700971 4.235976 7.038628 2.539453 2.452769 0.000000 7.063053 2.785479 3.049669 6.096051 2.771235 4.337475 4.923508 2.173036 1.108299 2.187307 5.309989 3.108187 5.415872 3.095622 2.508135 1.780840 0.000000 6.547244 4.685426 3.225971 3.400193 1.024114 2.478481 2.172539 2.191695 3.133458 3.271468 3.956197 2.053513 4.758127 2.403581 2.983418 4.088169 3.507786 0.000000 7.653909 2.134472 4.448184 5.225086 2.827628 4.379747 4.192279 2.847574 2.192777 1.111759 5.669468 3.720022 5.790236 3.166551 3.864361 3.094853 2.551865 2.744003 0.000000 9.195054 2.042745 5.342047 6.536694 3.516406 5.619059 5.418548 2.843795 2.187696 1.104172 6.999604 4.709726 7.341783 2.628061 3.817250 2.512753 3.105676 3.478789 1.796607 0.000000 2.965824 7.711750 2.476798 3.730161 3.946512 2.096770 3.352025 5.022288 5.828534 6.649488 1.100540 2.633739 2.176134 5.822539 4.821033 6.661909 5.347198 4.370440 6.144256 7.321092 0.000000 2.955951 8.232485 3.825464 2.394800 4.428262 2.095049 2.641355 5.789333 6.635970 7.113031 1.103269 3.390272 2.179627 6.421168 5.872239 7.605001 6.289780 4.436977 6.378811 7.692281 1.810008 0.000000 2.428167 6.703649 3.021104 4.173805 4.364534 2.804081 3.838864 5.341108 5.486299 6.023532 2.198338 3.197296 1.099121 6.322399 5.411014 6.394245 4.696411 4.774596 5.410501 6.942896 2.509872 3.104916 0.000000 2.427400 7.276496 4.199919 3.028570 4.796759 2.798490 3.225748 6.061014 6.325643 6.513805 2.206061 3.840954 1.099356 6.870605 6.363321 7.361547 5.734867 4.824842 5.654612 7.316356 3.107269 2.531852 1.819515 0.000000 8.564690 0.990667 5.416830 7.269089 4.632509 6.087926 6.263596 4.147056 2.689234 2.022741 7.110887 5.205412 6.872603 4.650793 4.824832 2.984367 2.559998 4.925798 2.424550 2.878060 7.418645 8.009789 6.155681 6.835777 0.000000 1.0164631 0.2592788 0.2448578 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28274 LenC2= 5035 LenP2D= 16624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.10D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1084.56085265359 -1084.47955630442 0.081296349164 -1084.51008905967 -0.030532755243 -1082.36813874951 2.141950310153 -1082.64757399455 -0.279435245038 -1084.81823296078 -2.170658966231 -1084.75004984532 0.068183115459 -1084.88602312465 -0.135973279325 -1084.90004056623 -0.014017441580 -1084.90192685116 -0.001886284937 -1084.90305672752 -0.001129876353 -1084.90311135531 -0.000054627794 -1084.90311786358 -0.000006508271 -1084.90311875773 -0.000000894149 -1084.90310564594 0.000013111787 -1084.90310564607 -0.000000000131 -1084.90310541462 0.000000231453 -1084.90310577514 -0.000000360517 -1084.90310581421 -0.000000039072 -1084.90310581875 -0.000000004535 -1084.90310581886 -0.000000000114 -1084.90310581888 -0.000000000020 -1084.90310582 22 1.081602093775e+03 -4.363779511073e+03 1.293172014824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.54556630e-01 -4.09204123e-01 -2.60438022e-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 17 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.032353062 0.014862895 -0.002788982 0.029163875 0.002092725 0.018757296 -0.009669000 0.038967055 -0.016155588 -0.024870623 -0.009905343 0.010717086 -0.022178776 -0.003880696 0.003554057 -0.022940354 -0.026348912 0.018860532 0.032623903 0.023011117 -0.018677731 0.003635414 0.006164791 -0.007902073 0.000217213 -0.001487512 -0.003014493 -0.007044948 -0.002223429 -0.010661967 -0.004687411 0.007976259 -0.017389723 0.041106067 -0.033797715 0.006979357 0.029280323 -0.011068676 0.013608869 0.005631615 -0.004800338 -0.002978613 -0.001847004 0.002623046 -0.004295139 0.006452072 0.000536510 -0.001790431 -0.006134874 0.004971973 0.000752418 -0.007348946 -0.006241723 0.003963006 -0.011926558 -0.008003341 -0.001072041 0.006141124 -0.003458951 0.000354191 0.002119396 0.003576764 -0.003408948 -0.001826053 -0.006683008 0.004516069 0.003195461 0.003242759 -0.002265047 -0.000895243 -0.003691161 0.003663627 -0.005843610 0.013564911 0.006674269 0.041106067 0.014110127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1084.92016997247 -1084.92020692790 -0.000036955435 -1084.92020526570 0.000001662199 -1084.92020787866 -0.000002612959 -1084.92020821956 -0.000000340897 -1084.92020832018 -0.000000100625 -1084.92020832455 -0.000000004364 -1084.92020832621 -0.000000001657 -1084.92020832627 -0.000000000065 -1084.92020832625 0.000000000024 -1084.92020833 10 1.080892939805e+03 -4.337756611678e+03 1.280616122878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -100.698691 -18.820853 -18.772103 -18.767447 -14.150055 -14.104599 -14.055376 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0.11995 0.00749 0.07187 0.00952 0.00985 0.00710 0.01967 0.37264 0.17313 0.68236 -1.40974 -0.78107 0.48276 0.37288 -0.05650 -0.31606 -0.12714 -0.12628 -0.78661 0.51157 0.23137 -0.17495 -0.11453 -0.12704 0.05736 -0.02916 -0.17905 0.07296 -0.28501 0.08126 0.20841 0.21602 0.04651 -0.03984 -0.28956 0.04617 0.10546 0.00036 -0.00054 -0.00332 -0.00893 -0.01186 -0.02329 0.00582 -0.00623 -0.00122 0.03112 -0.00390 -0.00281 0.00652 0.00648 -0.02758 -0.00274 -0.00182 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22403 0.97402 1.01228 1.08428 0.92652 1.78544 1.79914 1.80271 0.22901 0.22797 0.22769 0.69955 0.87337 0.91868 0.62869 0.90330 0.97860 1.13238 0.85948 0.94912 0.90528 1.14427 1.08781 1.19888 0.42007 0.30777 0.42923 1.13253 0.85917 0.97452 0.85650 1.28866 1.02738 1.06288 0.43847 0.24754 0.37272 1.13274 0.85886 0.99241 0.93082 1.07688 1.21995 0.99550 0.27701 0.40251 0.34552 1.15911 0.83121 0.82251 0.70110 0.95758 1.02292 1.14467 0.11969 0.20031 0.41976 1.15945 0.83070 0.84794 0.72714 0.97703 0.95043 1.07880 0.16819 0.09093 0.34876 1.16043 0.82968 0.95496 0.84691 1.06716 0.84370 0.79136 0.14232 0.13104 0.19408 1.17432 0.81429 0.73211 0.63716 0.78979 0.93124 0.91157 0.07232 0.18706 0.13731 1.17430 0.81424 0.72918 0.60349 0.91290 0.88475 0.86708 0.15948 0.15006 0.09269 1.17442 0.81430 0.74359 0.59715 0.88778 0.86209 0.82851 0.17424 0.11922 0.10315 1.17430 0.81427 0.73724 0.61757 0.79831 0.91924 0.93041 0.09886 0.12682 0.11745 1.17448 0.81447 0.79733 0.10604 0.84361 0.85785 0.79784 0.07387 0.05589 0.14275 1.17445 0.81414 0.73607 0.76273 0.75156 0.90917 0.92765 0.12360 0.20334 0.16564 0.51312 0.26606 0.50948 0.23152 0.50949 0.25773 0.51099 0.26735 0.48145 0.17424 0.51508 0.29275 0.51643 0.27109 0.50390 0.21954 0.50361 0.22595 0.50867 0.20259 0.50901 0.21129 0.49007 0.17598 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 Cl O O O N N N C C C C C C H H H H H H H H H H H H -0.039107 -0.434281 -0.260379 -0.232206 -0.378861 -0.179365 0.038344 -0.387162 -0.388183 -0.304450 -0.334461 0.335858 -0.568362 0.220817 0.259005 0.232781 0.221660 0.344316 0.192161 0.212477 0.276559 0.270441 0.288740 0.279704 0.333955 0.00000 7.60615374e-01 -2.15879722e-01 -4.00398549e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9333 -0.5487 -1.0177 2.2527 -104.1692 -91.5863 -85.2894 0.1230 -4.8674 7.6322 -10.4876 2.0953 8.3923 0.1230 -4.8674 7.6322 46.6322 -33.7855 -15.4257 62.8516 -33.5120 -69.6282 17.9270 -10.9170 -3.6765 4.3843 -5065.1262 -863.6581 -553.0652 224.2421 -146.9667 177.7310 4.9827 15.2702 -12.4475 -878.7597 -875.7613 -226.6150 -1.5460 56.4382 87.0113 0 -1084.9202083 7.886E-9 1.057E-4 -7.7972425,1.5578082,6.2394343,0.0914813,-3.6187624,5.6743387 C01 [X(C6H12Cl1N3O3)] 0.7606154 -0.2158797 -0.4003985 @ 0.000044982 -0.000023613 0.000003917 0.000064618 -0.000061194 -0.000000792 -0.000076934 0.000312177 -0.000129067 0.000017550 0.000191374 -0.000099481 0.000019230 0.000026126 -0.000018275 -0.000364984 0.000150908 0.000024958 0.000121695 -0.000263928 0.000098843 0.000064462 0.000031432 -0.000039143 0.000011942 0.000092370 0.000012872 -0.000049893 0.000013808 -0.000002321 0.000051072 -0.000107509 -0.000154711 0.000320899 -0.000394261 0.000191875 -0.000076565 0.000115529 0.000090064 -0.000024393 0.000022806 0.000043935 0.000006873 -0.000013714 -0.000020752 -0.000037542 -0.000013170 -0.000032213 0.000020316 -0.000045294 -0.000013199 -0.000083738 -0.000031200 -0.000024402 0.000000793 -0.000000941 0.000001013 0.000003627 0.000040455 0.000023990 0.000012011 -0.000010611 0.000059021 -0.000014973 -0.000018916 0.000033246 -0.000002778 -0.000016185 -0.000009903 0.000015291 -0.000018744 -0.000031384 -0.000043560 0.000022294 -0.000008092 197.5354999999999 AuxInfo=1/0/N:9,13,8,11,10,12,1,5,7,6,2,3,4/CRV:6.3,9.2,12.1,13.1/rA:25ClOO1O1NNN2CCCCC3CHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s8;s2s9;s6;s3s5s6;s1s11;s8;s8;s9;s9;s5;s10;s10;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000148902 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H12ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.5354999999999 0 1 AuxInfo=1/0/N:9,13,8,11,10,12,1,5,7,6,2,3,4/CRV:6.3,9.2,12.1,13.1/rA:25ClOO1O1NNN2CCCCC3CHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s8;s2s9;s6;s3s5s6;s1s11;s8;s8;s9;s9;s5;s10;s10;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28243.inp" -scrdir="/scratch/" chk=000148902-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148902 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 35 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000378 0.000113 0.088618 0.033937 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.641295e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 891.3273994495 162 372 162 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.5354999999999 AuxInfo=1/0/N:9,13,8,11,10,12,1,5,7,6,2,3,4/CRV:6.3,9.2,12.1,13.1/rA:25ClOO1O1NNN2CCCCC3CHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s8;s2s9;s6;s3s5s6;s1s11;s8;s8;s9;s9;s5;s10;s10;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.097008 0.000000 4.831836 5.657012 0.000000 4.776904 7.305775 4.607908 0.000000 6.273743 4.497486 2.347142 3.928586 0.000000 4.137906 6.224858 2.353512 2.259054 2.377112 0.000000 5.004837 6.257008 3.586352 1.276503 2.652472 1.400150 0.000000 7.408627 3.882584 2.886964 5.397579 1.475762 3.767409 4.121193 0.000000 7.795749 2.498924 3.535376 6.165816 2.532500 4.577184 4.935362 1.547175 0.000000 8.344716 1.469981 4.637318 6.147002 3.128514 5.046636 5.023502 2.581501 1.539818 0.000000 2.780683 7.391074 2.832931 2.750880 3.747964 1.480634 2.533278 5.021954 5.752303 6.331350 0.000000 5.004101 5.308399 1.261511 3.578321 1.368428 1.461406 2.435784 2.476312 3.326619 4.110943 2.550719 0.000000 1.883343 7.329168 3.450114 3.412649 4.526680 2.486589 3.360474 5.711128 6.068205 6.515208 1.537495 3.356974 0.000000 8.308868 4.161271 3.870214 5.768974 2.095157 4.437577 4.522581 1.105941 2.191838 2.814403 5.780757 3.312086 6.591547 0.000000 7.367917 4.665714 2.574932 5.902474 2.095063 4.015833 4.647309 1.103535 2.175390 3.518466 5.062364 2.604388 5.831471 1.787680 0.000000 8.700872 2.703229 4.252706 7.228001 3.459267 5.572043 5.980426 2.169540 1.106819 2.163687 6.700970 4.235976 7.038628 2.539453 2.452769 0.000000 7.063054 2.785478 3.049669 6.096052 2.771236 4.337476 4.923509 2.173036 1.108299 2.187306 5.309989 3.108188 5.415872 3.095622 2.508135 1.780839 0.000000 6.547243 4.685426 3.225971 3.400193 1.024114 2.478481 2.172539 2.191694 3.133458 3.271468 3.956197 2.053513 4.758127 2.403580 2.983418 4.088169 3.507786 0.000000 7.653909 2.134471 4.448184 5.225087 2.827628 4.379748 4.192279 2.847574 2.192776 1.111758 5.669468 3.720022 5.790237 3.166550 3.864360 3.094852 2.551865 2.744003 0.000000 9.195053 2.042746 5.342047 6.536693 3.516405 5.619059 5.418547 2.843795 2.187696 1.104172 6.999603 4.709726 7.341783 2.628060 3.817250 2.512753 3.105675 3.478789 1.796606 0.000000 2.965824 7.711749 2.476797 3.730161 3.946512 2.096769 3.352024 5.022287 5.828533 6.649488 1.100540 2.633738 2.176133 5.822539 4.821032 6.661909 5.347198 4.370440 6.144256 7.321091 0.000000 2.955950 8.232485 3.825463 2.394800 4.428262 2.095049 2.641355 5.789333 6.635970 7.113031 1.103269 3.390272 2.179627 6.421168 5.872239 7.605001 6.289780 4.436977 6.378812 7.692281 1.810008 0.000000 2.428167 6.703649 3.021103 4.173805 4.364533 2.804081 3.838863 5.341107 5.486298 6.023531 2.198338 3.197295 1.099121 6.322398 5.411013 6.394244 4.696411 4.774595 5.410501 6.942896 2.509871 3.104916 0.000000 2.427401 7.276496 4.199919 3.028570 4.796759 2.798490 3.225748 6.061014 6.325642 6.513805 2.206061 3.840954 1.099356 6.870605 6.363321 7.361547 5.734868 4.824843 5.654613 7.316356 3.107269 2.531852 1.819515 0.000000 8.564690 0.990667 5.416830 7.269089 4.632508 6.087927 6.263596 4.147056 2.689233 2.022741 7.110886 5.205412 6.872603 4.650793 4.824832 2.984366 2.559998 4.925798 2.424550 2.878060 7.418645 8.009789 6.155680 6.835777 0.000000 C6H12ClN3O3 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 0 197.5354999999999 AuxInfo=1/0/N:9,13,8,11,10,12,1,5,7,6,2,3,4/CRV:6.3,9.2,12.1,13.1/rA:25ClOO1O1NNN2CCCCC3CHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s8;s2s9;s6;s3s5s6;s1s11;s8;s8;s9;s9;s5;s10;s10;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0164633 0.2592788 0.2448578 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= 5671 NPrTT= 28274 LenC2= 5035 LenP2D= 16624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.10D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 152 152 152 152 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1084.57994848508 -1084.51888126775 0.061067217335 -1084.56684604771 -0.047964779959 -1082.12487981832 2.441966229384 -1084.64595109410 -2.521071275773 -1084.71553626604 -0.069585171948 -1084.89948295077 -0.183946684724 -1084.91707046836 -0.017587517591 -1084.91863874871 -0.001568280350 -1084.91973074418 -0.001091995466 -1084.92003265516 -0.000301910988 -1084.92009891032 -0.000066255160 -1084.92010278515 -0.000003874823 -1084.92019379914 -0.000091013997 -1084.92019349029 0.000000308853 -1084.92019383303 -0.000000342743 -1084.92019392897 -0.000000095940 -1084.92019397511 -0.000000046135 -1084.92019398237 -0.000000007261 -1084.92019398273 -0.000000000356 -1084.92019398275 -0.000000000027 -1084.92019398276 -0.000000000010 -1084.92019398 22 1.080892957962e+03 -4.337756810105e+03 1.280616258711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339001. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.54D-15 1.28D-09 XBig12= 2.11D+02 7.37D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.54D-15 1.28D-09 XBig12= 1.46D+02 2.99D+00. 75 vectors produced by pass 2 Test12= 7.54D-15 1.28D-09 XBig12= 4.88D-01 6.78D-02. 75 vectors produced by pass 3 Test12= 7.54D-15 1.28D-09 XBig12= 4.11D-04 2.58D-03. 50 vectors produced by pass 4 Test12= 7.54D-15 1.28D-09 XBig12= 5.93D-08 2.67D-05. 5 vectors produced by pass 5 Test12= 7.54D-15 1.28D-09 XBig12= 4.76D-12 3.33D-07. 2 vectors produced by pass 6 Test12= 7.54D-15 1.28D-09 XBig12= 9.69D-16 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.561 4.329 102.473 4.368 -13.583 86.200 213.647 6.071 214.996 11.698 -67.838 162.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT957S 2017-07-22T15:58:05.000+02:00 -100.69869 -18.82086 -18.77210 -18.76744 -14.15005 -14.10460 -14.05537 -10.06331 -9.97260 -9.96890 -9.96118 -9.95599 -9.91539 -9.17729 -7.00326 -6.98941 -6.98904 -1.08410 -0.99930 -0.93373 -0.90811 -0.87520 -0.78780 -0.73187 -0.71548 -0.66217 -0.63175 -0.59839 -0.56814 -0.55017 -0.51245 -0.48430 -0.46708 -0.45946 -0.44939 -0.43859 -0.42261 -0.41190 -0.39433 -0.39155 -0.38334 -0.37702 -0.36703 -0.36193 -0.35419 -0.34015 -0.32981 -0.28394 -0.27832 -0.26266 -0.26188 -0.25708 -0.24959 -0.22513 -0.22355 -0.14016 -0.04212 -0.02413 0.02563 0.04772 0.06516 0.07002 0.08025 0.08583 0.09505 0.10878 0.11166 0.11953 0.12906 0.13632 0.14151 0.14819 0.16270 0.16453 0.17208 0.19540 0.20210 0.20756 0.21307 0.22736 0.24111 0.24908 0.26363 0.26816 0.27494 0.28755 0.29525 0.32121 0.33390 0.34087 0.34441 0.35364 0.36519 0.37049 0.39071 0.41022 0.42497 0.43623 0.45284 0.45899 0.48455 0.53704 0.55278 0.57492 0.59286 0.61057 0.62155 0.64577 0.65381 0.67922 0.68515 0.71134 0.72129 0.73147 0.75491 0.77573 0.79655 0.81725 0.83023 0.83784 0.85162 0.88693 0.89482 0.92001 0.93320 0.96039 0.97620 0.99346 1.02723 1.05224 1.05684 1.06663 1.08070 1.10342 1.11791 1.12802 1.17377 1.22695 1.27412 1.32423 1.41323 1.45219 1.62101 1.65063 1.67418 5.89589 5.89703 5.91131 8.64870 22.32898 22.44597 22.46304 22.56164 22.57581 22.62392 31.27733 31.42613 31.46810 41.46772 41.47314 41.52234 217.52263 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 Cl O O O N N N C C C C C C H H H H H H H H H H H H -0.039110 -0.434296 -0.260370 -0.232206 -0.378817 -0.179383 0.038374 -0.387043 -0.388541 -0.304315 -0.334417 0.335871 -0.568388 0.220793 0.259002 0.232829 0.221747 0.344272 0.192134 0.212477 0.276552 0.270444 0.288747 0.279695 0.333953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O N N N C C C C C C -0.039110 -0.100343 -0.260370 -0.232206 -0.034546 -0.179383 0.038374 0.092751 0.066035 0.100296 0.212578 0.335871 0.000054 0.00000 7.82576519e-01 2.17023988e-01 3.54883607e-01 1.40561407e+02 4.32919930e+00 1.02473495e+02 4.36772491e+00 -1.35828614e+01 8.62000666e+01 -8.8229 -5.1229 -4.3994 -0.0024 -0.0016 -0.0014 11.0076 16.9157 38.0499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7375 16.6835 38.0472 56.3305 64.3646 87.4788 112.6379 148.9796 168.5008 211.9218 236.3689 250.0395 290.0669 318.3547 330.8805 358.9713 420.0182 453.6090 502.1646 530.2234 664.7471 690.9710 705.3139 721.4837 768.4660 791.5314 819.6210 876.2522 904.6085 927.5098 985.0178 1035.2163 1050.6495 1056.0131 1069.1355 1089.6472 1156.4550 1163.5738 1211.9801 1246.2277 1262.8344 1265.7933 1278.3289 1309.9126 1326.0674 1352.9089 1357.5291 1361.8875 1371.2572 1383.9813 1436.3800 1454.3396 1456.4862 1461.8460 1483.6070 1494.0176 1665.1358 2950.7191 2988.7250 3010.9523 3044.9376 3045.4963 3068.7242 3069.6563 3080.9811 3120.7610 3158.3360 3511.2682 3561.8146 5.9814 3.7088 9.1839 8.1406 3.4840 1.8826 5.0458 4.3782 5.8545 6.4449 4.5106 7.8731 2.0411 1.3864 2.6643 5.1443 5.6733 10.7184 5.2739 3.1217 1.1247 6.8643 5.0928 3.1161 1.4352 1.4466 3.3384 2.3136 2.5184 2.5277 4.2881 3.0623 1.6143 3.5652 1.6317 2.5476 2.7903 1.3882 1.7790 2.3484 1.3632 1.1993 1.2344 1.1564 1.2271 1.3111 1.3325 1.2450 5.7863 1.2953 1.1097 1.0937 1.1024 1.0849 1.0992 1.8456 9.2477 1.0682 1.0616 1.0622 1.0596 1.0948 1.0566 1.0991 1.1039 1.1045 1.1128 1.0778 1.0662 0.0004 0.0006 0.0078 0.0152 0.0085 0.0085 0.0377 0.0573 0.0979 0.1705 0.1485 0.2900 0.1012 0.0828 0.1719 0.3906 0.5897 1.2994 0.7836 0.5171 0.2928 1.9309 1.4927 0.9557 0.4993 0.5340 1.3214 1.0466 1.2142 1.2812 2.4514 1.9336 1.0499 2.3424 1.0989 1.7822 2.1987 1.1074 1.5397 2.1489 1.2808 1.1321 1.1885 1.1691 1.2713 1.4139 1.4468 1.3605 6.4105 1.4617 1.3490 1.3629 1.3779 1.3660 1.4255 2.4272 15.1071 5.4795 5.5869 5.6737 5.7885 5.9827 5.8624 6.1021 6.1739 6.3377 6.5403 7.8289 7.9697 0.9784 0.2126 0.4528 5.2944 1.4762 5.1622 1.2136 14.0619 7.1038 2.3266 12.3162 3.6444 18.7309 93.5756 45.5152 24.8721 6.8012 0.1623 2.8399 6.7845 115.5366 42.1423 26.9425 7.4260 19.2928 68.6037 24.0975 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