Gaussian 09 GINC-KIMIK2030 CBGUSER 000232170 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.00419999999986 0 1 AuxInfo=1/0/N:14,15,12,13,18,19,16,17,10,11,8,9,3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClClClClSOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s5;s5;s6s8;s7s9;s8;s9;s10;s11;s1s12;s2s13;s3s14s16;s4s15s17;s12;s13;s14;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30112.inp" -scrdir="/scratch/" chk=000232170.chk nprocshared=4 mem=7GB #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 000232170 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 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 16 17 18 19 8 9 10 24 11 25 10 12 11 13 14 15 16 20 17 21 18 22 19 23 18 19 1.7097 1.7097 1.7113 1.7113 1.745 1.745 1.357 1.0047 1.357 1.0047 1.4063 1.3981 1.4063 1.3981 1.4124 1.4124 1.3942 1.0937 1.3942 1.0937 1.3875 1.0915 1.3875 1.0915 1.4099 1.4099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 11 5 5 10 5 5 11 6 6 8 7 7 9 8 8 16 9 9 17 10 10 18 11 11 19 1 1 12 2 2 13 3 3 14 4 4 15 5 6 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 16 16 16 17 17 17 18 18 18 19 19 19 9 24 25 10 12 12 11 13 13 8 14 14 9 15 15 16 20 20 17 21 21 18 22 22 19 23 23 12 18 18 13 19 19 14 16 16 15 17 17 104.2978 113.1861 113.1881 118.1595 121.8213 119.9781 118.1591 121.8218 119.9779 123.9253 115.0076 121.0672 123.926 115.0071 121.0669 119.2668 120.7762 119.9566 119.2671 120.7762 119.9563 118.1082 119.735 122.1566 118.1085 119.7349 122.1565 119.8839 119.6806 120.4355 119.8839 119.6807 120.4354 119.5233 119.3326 121.1441 119.5234 119.3326 121.144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 24 24 25 25 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 8 8 7 7 9 9 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 23 1 1 12 12 2 2 13 13 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 9 9 10 10 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 10 12 11 13 8 14 9 15 6 14 6 14 16 20 16 20 7 15 7 15 17 21 17 21 18 22 18 22 19 23 19 23 1 18 1 18 2 19 2 19 3 16 3 16 4 17 4 17 3 14 3 14 4 15 4 15 107.2637 -75.0726 107.2839 -75.0525 2.0094 -177.9942 1.9935 -178.0088 -2.464 177.5399 179.8277 -0.1684 -177.4948 2.7433 0.1273 -179.6346 -2.464 177.5383 179.8278 -0.1699 -177.4937 2.7445 0.1283 -179.6335 -179.8534 0.0257 0.1431 -179.9778 -179.854 0.0247 0.1439 -179.9774 179.9782 -0.0662 -0.2579 179.6977 179.978 -0.066 -0.2582 179.6978 179.9345 -0.0808 0.0585 -179.9568 179.9345 -0.0804 0.0589 -179.956 -0.0153 -180.0 -179.971 0.0443 -0.0154 179.9995 -179.9715 0.0434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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= 10731 NPrTT= 51772 LenC2= 8623 LenP2D= 26335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.62D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00942 0.01097 0.01874 0.01884 0.01981 0.01986 0.02025 0.02038 0.02043 0.02055 0.02071 0.02085 0.02093 0.02114 0.02116 0.02125 0.02140 0.02145 0.02160 0.02169 0.02261 0.03576 0.15173 0.15922 0.16000 0.16000 0.16000 0.16596 0.18153 0.23000 0.23974 0.23978 0.24182 0.24616 0.24996 0.24999 0.25000 0.25000 0.25000 0.25000 0.25097 0.25170 0.26007 0.26560 0.30974 0.31411 0.34393 0.34399 0.34566 0.34643 0.34648 0.34685 0.34742 0.40976 0.41307 0.41725 0.42228 0.44301 0.44737 0.44749 0.45097 0.46106 0.46212 0.46870 0.47239 0.47604 0.51161 0.53559 0.53896 RFO step: Lambda=-8.45995624D-07. 1 2 3 0.00117648 0.00000141 0.00000000 0.00000140 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.41819 3.41819 3.41328 3.41328 3.50779 3.50780 2.62957 1.88637 2.62957 1.88637 2.68829 2.66307 2.68829 2.66307 2.67168 2.67168 2.66145 2.06649 2.66145 2.06649 2.65534 2.06414 2.65533 2.06414 2.67395 2.67395 1.76192 1.91085 1.91086 2.05537 2.12717 2.10052 2.05537 2.12717 2.10052 2.14902 2.04721 2.08693 2.14902 2.04721 2.08693 2.09238 2.10704 2.08375 2.09238 2.10705 2.08375 2.08893 2.08017 2.11409 2.08893 2.08016 2.11409 2.07232 2.12154 2.08932 2.07232 2.12154 2.08932 2.06323 2.11167 2.10828 2.06323 2.11168 2.10827 1.81920 -1.33942 1.81945 -1.33916 0.04678 -3.10233 0.04666 -3.10244 -0.02124 3.12803 3.13711 0.00319 -3.13030 0.01567 -0.00616 3.13981 -0.02124 3.12802 3.13709 0.00317 -3.13030 0.01568 -0.00615 3.13983 -3.13268 0.00663 0.00168 3.14099 -3.13267 0.00663 0.00169 3.14100 -3.13925 0.00425 -0.00198 3.14152 -3.13925 0.00425 -0.00198 3.14151 3.14013 -0.00360 0.00086 3.14032 3.14012 -0.00360 0.00087 3.14033 0.00040 -3.13899 3.14004 0.00064 0.00040 -3.13901 3.14003 0.00063 -0.00020 -0.00020 -0.00018 -0.00018 0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00006 0.00004 0.00006 0.00004 -0.00002 -0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 0.00012 0.00012 -0.00005 0.00005 0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 -0.00005 0.00007 -0.00002 -0.00005 0.00007 -0.00002 0.00010 -0.00002 -0.00008 0.00010 -0.00002 -0.00008 0.00009 -0.00005 -0.00004 0.00009 -0.00005 -0.00004 0.00006 0.00001 -0.00007 0.00006 0.00001 -0.00007 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00003 0.00003 0.00003 0.00003 0.00006 0.00010 0.00006 0.00010 0.00004 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00027 -0.00026 -0.00026 -0.00033 -0.00033 -0.00014 -0.00014 -0.00014 -0.00014 0.00004 0.00013 0.00004 0.00013 0.00003 0.00003 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00006 0.00006 0.00039 -0.00043 -0.00043 0.00014 0.00010 -0.00024 0.00014 0.00010 -0.00024 0.00004 -0.00006 0.00003 0.00004 -0.00006 0.00003 0.00026 -0.00012 -0.00014 0.00026 -0.00012 -0.00014 0.00014 -0.00013 -0.00002 0.00014 -0.00013 -0.00002 0.00021 -0.00010 -0.00011 0.00021 -0.00010 -0.00011 0.00019 -0.00011 -0.00009 0.00019 -0.00011 -0.00009 0.00173 0.00161 0.00174 0.00162 0.00031 0.00049 0.00031 0.00049 0.00024 0.00005 0.00035 0.00017 -0.00009 0.00013 -0.00021 0.00001 0.00024 0.00006 0.00035 0.00017 -0.00009 0.00013 -0.00021 0.00001 -0.00019 -0.00016 -0.00002 0.00001 -0.00019 -0.00016 -0.00002 0.00001 0.00007 0.00010 -0.00015 -0.00012 0.00007 0.00010 -0.00015 -0.00012 0.00006 -0.00009 0.00003 -0.00012 0.00006 -0.00009 0.00003 -0.00012 -0.00007 0.00009 -0.00010 0.00006 -0.00007 0.00009 -0.00010 0.00006 -0.00065 -0.00065 -0.00060 -0.00060 0.00006 0.00006 -0.00003 0.00008 -0.00003 0.00008 0.00005 -0.00005 0.00005 -0.00005 -0.00005 -0.00005 0.00011 0.00004 0.00011 0.00004 0.00009 0.00004 0.00009 0.00004 0.00017 0.00017 -0.00065 0.00107 0.00107 0.00009 -0.00014 0.00005 0.00009 -0.00014 0.00005 -0.00015 0.00034 -0.00019 -0.00015 0.00034 -0.00019 0.00015 0.00014 -0.00029 0.00015 0.00014 -0.00029 0.00024 -0.00011 -0.00013 0.00024 -0.00011 -0.00013 0.00007 0.00009 -0.00017 0.00007 0.00009 -0.00017 0.00001 0.00007 -0.00009 0.00001 0.00007 -0.00009 -0.00156 -0.00153 -0.00159 -0.00156 0.00230 0.00292 0.00230 0.00293 0.00061 -0.00003 0.00059 -0.00006 0.00002 0.00003 0.00005 0.00006 0.00061 -0.00003 0.00058 -0.00006 0.00002 0.00003 0.00005 0.00006 -0.00058 -0.00038 0.00002 0.00022 -0.00058 -0.00038 0.00002 0.00022 -0.00013 -0.00001 -0.00014 -0.00002 -0.00013 -0.00001 -0.00014 -0.00002 -0.00041 0.00001 -0.00061 -0.00019 -0.00041 0.00001 -0.00061 -0.00019 0.00053 0.00010 0.00042 -0.00002 0.00053 0.00010 0.00042 -0.00002 -0.00092 -0.00092 -0.00087 -0.00087 -0.00027 -0.00027 -0.00017 -0.00006 -0.00017 -0.00006 0.00009 0.00009 0.00009 0.00009 -0.00002 -0.00002 0.00011 0.00006 0.00011 0.00006 0.00011 0.00004 0.00011 0.00004 0.00023 0.00023 -0.00026 0.00063 0.00063 0.00023 -0.00004 -0.00019 0.00023 -0.00004 -0.00019 -0.00012 0.00028 -0.00016 -0.00012 0.00028 -0.00016 0.00041 0.00002 -0.00044 0.00041 0.00002 -0.00044 0.00038 -0.00024 -0.00014 0.00038 -0.00024 -0.00014 0.00028 -0.00001 -0.00027 0.00028 -0.00001 -0.00027 0.00021 -0.00003 -0.00017 0.00021 -0.00003 -0.00017 0.00017 0.00008 0.00015 0.00006 0.00261 0.00341 0.00261 0.00342 0.00085 0.00002 0.00094 0.00011 -0.00007 0.00016 -0.00016 0.00007 0.00085 0.00003 0.00093 0.00011 -0.00007 0.00016 -0.00016 0.00007 -0.00077 -0.00054 0.00001 0.00023 -0.00077 -0.00054 0.00001 0.00023 -0.00006 0.00008 -0.00028 -0.00014 -0.00006 0.00008 -0.00028 -0.00014 -0.00035 -0.00008 -0.00058 -0.00031 -0.00035 -0.00008 -0.00058 -0.00031 0.00046 0.00018 0.00031 0.00004 0.00046 0.00019 0.00031 0.00004 3.41727 3.41727 3.41241 3.41241 3.50753 3.50754 2.62941 1.88631 2.62940 1.88631 2.68838 2.66315 2.68838 2.66316 2.67166 2.67166 2.66156 2.06655 2.66156 2.06655 2.65545 2.06418 2.65544 2.06418 2.67418 2.67418 1.76166 1.91149 1.91149 2.05560 2.12713 2.10033 2.05560 2.12713 2.10033 2.14890 2.04749 2.08677 2.14891 2.04749 2.08677 2.09280 2.10706 2.08332 2.09280 2.10707 2.08331 2.08931 2.07993 2.11395 2.08931 2.07992 2.11395 2.07260 2.12153 2.08905 2.07260 2.12153 2.08905 2.06344 2.11164 2.10810 2.06344 2.11164 2.10810 1.81937 -1.33934 1.81959 -1.33910 0.04938 -3.09892 0.04928 -3.09902 -0.02039 3.12806 3.13804 0.00330 -3.13037 0.01583 -0.00632 3.13988 -0.02039 3.12805 3.13803 0.00328 -3.13037 0.01584 -0.00631 3.13990 -3.13345 0.00609 0.00169 3.14122 -3.13344 0.00609 0.00170 3.14123 -3.13931 0.00433 -0.00226 3.14138 -3.13931 0.00433 -0.00227 3.14138 3.13978 -0.00368 0.00028 3.14001 3.13977 -0.00368 0.00029 3.14002 0.00086 -3.13881 3.14035 0.00067 0.00086 -3.13882 3.14035 0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000055 0.006064 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.212027e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 16 17 18 19 8 9 10 24 11 25 10 12 11 13 14 15 16 20 17 21 18 22 19 23 18 19 1.8088 1.8088 1.8062 1.8062 1.8562 1.8562 1.3915 0.9982 1.3915 0.9982 1.4226 1.4092 1.4226 1.4092 1.4138 1.4138 1.4084 1.0935 1.4084 1.0935 1.4051 1.0923 1.4051 1.0923 1.415 1.415 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 8 10 11 5 5 10 5 5 11 6 6 8 7 7 9 8 8 16 9 9 17 10 10 18 11 11 19 1 1 12 2 2 13 3 3 14 4 4 15 5 6 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 16 16 16 17 17 17 18 18 18 19 19 19 9 24 25 10 12 12 11 13 13 8 14 14 9 15 15 16 20 20 17 21 21 18 22 22 19 23 23 12 18 18 13 19 19 14 16 16 15 17 17 100.9504 109.4838 109.4842 117.764 121.878 120.3508 117.7641 121.8779 120.3507 123.1296 117.2967 119.5723 123.13 117.2964 119.5722 119.8847 120.7246 119.3902 119.8847 120.725 119.3899 119.6867 119.1847 121.1285 119.6868 119.1845 121.1285 118.7354 121.5553 119.7093 118.7355 121.5551 119.7094 118.2145 120.9901 120.7953 118.2145 120.9902 120.7952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 8 8 24 24 25 25 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 8 8 7 7 9 9 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 23 1 1 12 12 2 2 13 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 9 9 10 10 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 10 12 11 13 8 14 9 15 6 14 6 14 16 20 16 20 7 15 7 15 17 21 17 21 18 22 18 22 19 23 19 23 1 18 1 18 2 19 2 19 3 16 3 16 4 17 4 17 3 14 3 14 4 15 4 104.2323 -76.743 104.2466 -76.728 2.6801 -177.7504 2.6736 -177.7565 -1.2167 179.2231 179.743 0.1828 -179.3529 0.8977 -0.353 179.8977 -1.2169 179.2225 179.7421 0.1816 -179.3528 0.8983 -0.3522 179.8989 -179.4893 0.3799 0.0962 179.9654 -179.4889 0.3799 0.097 179.9658 -179.8659 0.2432 -0.1133 179.9959 -179.8658 0.2433 -0.1135 179.9955 179.9161 -0.2061 0.0495 179.9272 179.9158 -0.2061 0.0496 179.9277 0.0232 -179.8512 179.9108 0.0365 0.0229 -179.8518 179.9107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.00419999999986 AuxInfo=1/0/N:14,15,12,13,18,19,16,17,10,11,8,9,3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClClClClSOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s5;s5;s6s8;s7s9;s8;s9;s10;s11;s1s12;s2s13;s3s14s16;s4s15s17;s12;s13;s14;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.450979 0.000000 3.094801 8.795893 0.000000 8.796557 3.094802 10.111346 0.000000 5.436865 5.436875 6.246354 6.246361 0.000000 5.846299 5.962658 5.015628 7.933726 3.016073 0.000000 5.963549 5.846308 7.934348 5.015629 3.016088 5.929711 0.000000 3.985399 5.888225 4.503025 6.937951 1.745026 2.439125 3.995631 0.000000 5.888458 3.985403 6.937913 4.503031 1.745029 3.995270 2.439141 2.755775 0.000000 4.492046 6.112840 3.983444 7.708442 2.709080 1.356998 5.329429 1.406316 3.701989 0.000000 6.113476 4.492052 7.708734 3.983450 2.709081 5.329189 1.357002 3.702180 1.406321 4.870083 0.000000 2.691201 6.547445 3.998302 7.162265 2.751802 3.695138 3.972334 1.398062 3.423750 2.428398 3.942853 0.000000 6.547464 2.691202 7.161873 3.998302 2.751812 3.971658 3.695150 3.423560 1.398064 3.942368 2.428401 4.222619 0.000000 3.998688 6.958050 2.682082 8.611306 4.037807 2.336009 6.397428 2.454136 4.911684 1.412441 5.984246 2.833766 5.062382 0.000000 6.958819 3.998688 8.611584 2.682084 4.037811 6.397057 2.336010 4.911847 2.454140 5.984167 1.412444 5.062899 2.833764 7.019729 0.000000 1.709748 7.323979 2.698155 8.103464 4.034831 4.137243 5.287658 2.409221 4.675093 2.782367 5.226188 1.394237 5.257982 2.436428 6.224697 0.000000 7.324183 1.709749 8.103125 2.698155 4.034840 5.286946 4.137252 4.674970 2.409225 5.225729 2.782373 5.258107 1.394238 6.224196 2.436427 6.227770 0.000000 2.701514 7.504766 1.711278 8.772901 4.535201 3.603974 6.357524 2.791915 5.288345 2.401381 6.110386 2.433750 5.608843 1.387463 7.102628 1.409869 6.650820 0.000000 7.505318 2.701514 8.772891 1.711279 4.535208 6.356958 3.603978 5.288376 2.791920 6.110115 2.401387 5.609198 2.433749 7.102378 1.387463 6.651109 1.409868 7.322007 0.000000 2.842993 6.715075 4.857506 6.843096 2.929119 4.602313 3.230525 2.171500 3.362143 3.425445 3.476775 1.093661 4.380636 3.927348 4.567871 2.159355 5.265909 3.424288 5.338113 0.000000 6.714791 2.842990 6.842386 4.857504 2.929134 3.229655 4.602329 3.361782 2.171502 3.476061 3.425450 4.380404 1.093662 4.567071 3.927346 5.265504 2.159353 5.337463 3.424286 4.787087 0.000000 4.875977 7.390936 2.867878 9.329895 4.879831 2.543142 7.400625 3.436928 5.747460 2.171540 6.910446 3.925035 5.722175 1.091475 7.906177 3.437544 6.863848 2.174485 7.865096 5.018666 5.060555 0.000000 7.391928 4.875976 9.330366 2.867878 4.879834 7.400324 2.543136 5.747698 3.436932 6.910460 2.171542 5.722808 3.925034 7.906307 1.091476 6.864514 3.437542 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22404 0.97449 1.00956 1.09112 0.91771 1.80242 1.79777 1.78878 0.22694 0.22751 0.22795 0.92413 0.86274 0.75185 0.91260 0.83825 0.63110 0.74382 1.22404 0.97449 1.00956 1.09112 0.91771 1.80242 1.79778 1.78877 0.22694 0.22751 0.22796 0.92415 0.86281 0.75176 0.91261 0.83838 0.63095 0.74382 1.22403 0.97451 1.00966 1.09184 0.91948 1.78914 1.79572 1.80399 0.22801 0.22765 0.22666 0.75536 0.83686 0.94581 0.64707 0.79704 0.92994 0.74382 1.22403 0.97451 1.00966 1.09184 0.91948 1.78914 1.79572 1.80399 0.22801 0.22765 0.22666 0.75533 0.83689 0.94581 0.64701 0.79711 0.92993 0.74097 1.22745 0.97678 1.00766 1.05342 0.91500 1.79001 1.79807 1.81123 0.21151 0.21089 0.20850 0.60273 0.69756 0.86832 0.18928 0.55365 0.89529 1.13224 0.85948 0.94553 0.88922 1.16959 1.17904 1.12886 0.36404 0.38095 0.35025 1.13224 0.85948 0.94553 0.88921 1.16952 1.17918 1.12878 0.36397 0.38109 0.35018 1.17420 0.81401 0.72905 0.60077 0.86343 0.87491 0.92533 0.07475 0.15552 0.18764 1.17420 0.81401 0.72905 0.60077 0.86343 0.87490 0.92533 0.07472 0.15556 0.18766 1.17440 0.81391 0.77685 0.28606 0.91205 0.82897 0.81340 -0.08613 0.08898 0.03271 1.17440 0.81391 0.77685 0.28607 0.91209 0.82897 0.81335 -0.08616 0.08901 0.03274 1.17436 0.81399 0.75349 0.49378 0.87576 0.82620 0.92342 0.03606 0.07722 0.16139 1.17436 0.81399 0.75349 0.49378 0.87579 0.82617 0.92342 0.03601 0.07730 0.16129 1.17429 0.81406 0.74874 0.51997 0.88312 0.83945 0.92525 0.15248 0.13623 0.11788 1.17429 0.81406 0.74874 0.51997 0.88315 0.83942 0.92525 0.15248 0.13631 0.11781 1.17428 0.81395 0.74260 0.62073 0.92094 0.87245 0.83241 0.07094 0.16165 -0.05760 1.17428 0.81395 0.74260 0.62074 0.92096 0.87247 0.83237 0.07088 0.16172 -0.05761 1.17434 0.81391 0.74921 0.61806 0.82168 0.84140 0.94577 0.00880 0.13913 -0.01577 1.17434 0.81391 0.74921 0.61806 0.82168 0.84138 0.94579 0.00873 0.13919 -0.01575 0.51019 0.22826 0.51019 0.22826 0.50567 0.20475 0.50567 0.20475 0.46553 0.17104 0.46553 0.17104 0.0005 -2.2286 -0.0009 2.2286 -155.2152 -143.7832 -144.1027 -0.0020 3.9753 0.0004 -7.5148 3.9172 3.5976 -0.0020 3.9753 0.0004 -0.0019 -73.0813 -0.0391 -0.0025 -25.8271 -0.0082 0.0102 -27.2081 -0.0062 13.0977 -8832.0359 -1471.6616 -2028.5891 -0.4067 716.6410 -0.3782 -0.0143 559.3157 0.0292 -1735.1866 -1819.5640 -560.6100 0.0004 188.6101 -0.1238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.00419999999986 AuxInfo=1/0/N:14,15,12,13,18,19,16,17,10,11,8,9,3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClClClClSOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s5;s5;s6s8;s7s9;s8;s9;s10;s11;s1s12;s2s13;s3s14s16;s4s15s17;s12;s13;s14;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.625306 0.000000 3.291607 8.824544 0.000000 8.825081 3.291606 10.113740 0.000000 5.624142 5.624147 6.472649 6.472656 0.000000 6.029123 5.960276 5.152305 8.038424 3.085065 0.000000 5.960970 6.029122 8.038890 5.152300 3.085079 5.999050 0.000000 4.094598 6.027260 4.617835 7.089858 1.856245 2.474634 4.049042 0.000000 6.027465 4.094600 7.089838 4.617837 1.856250 4.048765 2.474638 2.863630 0.000000 4.638457 6.156554 4.087642 7.803318 2.815952 1.391511 5.387223 1.422582 3.778848 0.000000 6.157069 4.638457 7.803546 4.087643 2.815957 5.387042 1.391510 3.778996 1.422581 4.926843 0.000000 2.775768 6.707448 4.116048 7.285003 2.862613 3.748736 3.998281 1.409235 3.531839 2.456757 4.003411 0.000000 6.707488 2.775770 7.284709 4.116050 2.862617 3.997756 3.748738 3.531683 1.409236 4.003027 2.456757 4.340381 0.000000 4.128692 6.938880 2.763458 8.615636 4.142374 2.395729 6.414397 2.451064 4.960320 1.413792 5.995155 2.832428 5.092916 0.000000 6.939495 4.128689 8.615849 2.763457 4.142380 6.414119 2.395725 4.960442 2.451065 5.995093 1.413792 5.093315 2.832427 6.965718 0.000000 1.808827 7.425314 2.810087 8.143786 4.169061 4.220301 5.298314 2.438705 4.768943 2.829805 5.257798 1.408378 5.355512 2.452044 6.201712 0.000000 7.425490 1.808827 8.143524 2.810089 4.169065 5.297765 4.220300 4.768833 2.438706 5.257431 2.829804 5.355600 1.408377 6.201320 2.452042 6.278347 0.000000 2.820093 7.524375 1.806229 8.763720 4.667214 3.686286 6.369483 2.811822 5.359385 2.437411 6.125094 2.441526 5.669358 1.405143 7.047140 1.414996 6.649178 0.000000 7.524818 2.820091 8.763709 1.806229 4.667220 6.369054 3.686283 5.359399 2.811824 6.124878 2.437412 5.669623 2.441527 7.046943 1.405142 6.649400 1.414996 7.271809 0.000000 2.885019 6.939821 4.975850 7.019973 3.016173 4.649158 3.259825 2.180930 3.486849 3.452158 3.563813 1.093539 4.524888 3.925916 4.646462 2.165870 5.411872 3.429748 5.454931 0.000000 6.939633 2.885016 7.019442 4.975849 3.016182 3.259142 4.649165 3.486563 2.180936 3.563254 3.452161 4.524714 1.093540 4.645850 3.925916 5.411575 2.165867 5.454446 3.429747 4.942165 0.000000 5.000467 7.318839 2.899087 9.306065 4.983054 2.600017 7.421192 3.437232 5.787691 2.167481 6.916832 3.924669 5.734396 1.092294 7.838966 3.447266 6.814207 2.180464 7.786402 5.018180 5.120083 0.000000 7.319628 5.000465 9.306425 2.899087 4.983059 7.420968 2.600008 5.787871 3.437231 6.916841 2.167480 5.734883 3.924669 7.839064 1.092294 6.814725 3.447265 7.786720 2.180463 5.120788 5.018180 8.757350 0.000000 6.457900 5.669969 5.990953 7.635870 2.462874 0.998226 5.464679 2.514924 3.491979 1.964526 4.852762 3.914111 3.521899 3.233747 5.919133 4.675847 4.884613 4.399113 5.924231 4.644286 2.831731 3.576061 6.927491 0.000000 5.670440 6.457909 7.636248 5.990954 2.462893 5.464754 0.998225 3.492226 2.514933 4.852959 1.964529 3.522295 3.914122 5.919401 3.233748 4.885026 4.675854 5.924586 4.399117 2.832194 4.644304 6.927731 3.576055 4.921159 0.000000 0.3495178 0.1134321 0.1100331 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= 212 212 212 212 212 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 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= 10731 NPrTT= 51772 LenC2= 8557 LenP2D= 25997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.27D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 213 213 213 213 213 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2848.06501002579 -2848.09807038916 -0.033060363368 -2848.32531904612 -0.227248656968 -2848.29714728652 0.028171759602 -2848.36907602021 -0.071928733692 -2848.37717477485 -0.008098754633 -2848.37738560365 -0.000210828803 -2848.37740448594 -0.000018882290 -2848.37740880169 -0.000004315752 -2848.37764425900 -0.000235457308 -2848.37764452918 -0.000000270176 -2848.37764429984 0.000000229339 -2848.37764482563 -0.000000525793 -2848.37764484225 -0.000000016623 -2848.37764484287 -0.000000000614 -2848.37764484296 -0.000000000098 -2848.37764484294 0.000000000025 -2848.37764484 17 2.840815393089e+03 -1.074681955377e+04 3.055075990778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654434. IVT= 197196 IEndB= 197196 NGot= 939524096 MDV= 507043995 LenX= 507043995 LenY= 506984990 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90725056e-04 -8.76788508e-01 -3.51296138e-04 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 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.008532609 0.023856073 -0.044666824 -0.008525806 0.023840898 0.044675748 0.040322605 0.026905611 0.002491273 -0.040327194 0.026900410 -0.002473896 0.000003168 -0.060479520 -0.000018310 -0.011711678 -0.018633108 0.027189813 0.011708367 -0.018618081 -0.027198181 0.020904606 0.018202963 -0.003338281 -0.020909028 0.018199632 0.003344661 0.013169636 0.009240664 -0.002609299 -0.013167476 0.009236629 0.002616172 -0.000525733 0.001036333 -0.003646628 0.000527277 0.001034909 0.003646637 -0.005772646 -0.004852515 0.002303650 0.005773234 -0.004852071 -0.002306589 -0.008874903 -0.014898825 0.023970650 0.008872565 -0.014891086 -0.023977488 -0.022601516 -0.015411831 -0.000312003 0.022603565 -0.015408718 0.000301320 0.000440709 0.000029115 -0.000357945 -0.000440534 0.000029303 0.000358559 -0.000264026 -0.000300476 0.000168806 0.000264380 -0.000300563 -0.000168786 0.005406835 0.005068852 -0.003854152 -0.005409015 0.005065402 0.003861094 0.060479520 0.017018877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2848.40923194634 -2848.40983234865 -0.000600402316 -2848.40983120858 0.000001140072 -2848.40983444838 -0.000003239796 -2848.41003738382 -0.000202935445 -2848.41003783483 -0.000000451004 -2848.41003761805 0.000000216781 -2848.41003796917 -0.000000351121 -2848.41003797812 -0.000000008953 -2848.41003797840 -0.000000000276 -2848.41003797843 -0.000000000029 -2848.41003797846 -0.000000000032 -2848.41003798 12 2.839305226764e+03 -1.064956246186e+04 3.007221311769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654434. IVT= 197196 IEndB= 197196 NGot= 939524096 MDV= 507043995 LenX= 507043995 LenY= 506984990 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726934 -100.726933 -100.725275 -100.725273 -88.148607 -18.823597 -18.823595 -10.012851 -10.012845 -10.002850 -10.002846 -9.996456 -9.996452 -9.979676 -9.979660 -9.959023 -9.959019 -9.948108 -9.948104 -9.205826 -9.205824 -9.204135 -9.204133 -7.749363 -7.032053 -7.032052 -7.030407 -7.030405 -7.017801 -7.017800 -7.017042 -7.017041 -7.015939 -7.015937 -7.015484 -7.015483 -5.772405 -5.767316 -5.759113 -1.007427 -1.007024 -0.855351 -0.853743 -0.807779 -0.798221 -0.796697 -0.788447 -0.752955 -0.715319 -0.704777 -0.691263 -0.661186 -0.605664 -0.593308 -0.586169 -0.573901 -0.523124 -0.509841 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22400 0.97487 1.00985 1.09391 0.92214 1.80252 1.79805 1.78667 0.22727 0.22779 0.22854 0.92126 0.86234 0.71936 0.93969 0.86888 0.64638 0.74384 1.22400 0.97487 1.00985 1.09391 0.92214 1.80252 1.79805 1.78667 0.22727 0.22779 0.22855 0.92127 0.86242 0.71927 0.93970 0.86901 0.64624 0.74385 1.22400 0.97486 1.00993 1.09442 0.92286 1.78899 1.79440 1.80383 0.22846 0.22809 0.22695 0.74764 0.81575 0.94052 0.69511 0.80147 0.94884 0.74385 1.22400 0.97486 1.00993 1.09442 0.92286 1.78898 1.79440 1.80383 0.22846 0.22809 0.22695 0.74761 0.81578 0.94053 0.69505 0.80152 0.94884 0.74105 1.22733 0.97847 1.00674 1.06418 0.93081 1.78848 1.79557 1.81097 0.21218 0.21164 0.20887 0.57578 0.65846 0.85990 0.25623 0.57529 0.92198 1.13231 0.85942 0.94996 0.89949 1.17421 1.16777 1.11310 0.37047 0.37454 0.35892 1.13231 0.85942 0.94996 0.89948 1.17417 1.16790 1.11302 0.37041 0.37465 0.35886 1.17436 0.81403 0.72787 0.62571 0.82862 0.84511 0.91377 0.10178 0.17834 0.13304 1.17436 0.81403 0.72787 0.62571 0.82861 0.84511 0.91378 0.10174 0.17838 0.13306 1.17445 0.81397 0.77474 0.31613 0.89594 0.83169 0.80496 -0.06608 0.07650 0.02655 1.17445 0.81397 0.77474 0.31613 0.89597 0.83170 0.80492 -0.06612 0.07653 0.02658 1.17438 0.81402 0.75549 0.50839 0.86369 0.82333 0.92747 0.05764 0.07335 0.16234 1.17438 0.81402 0.75549 0.50839 0.86372 0.82330 0.92747 0.05760 0.07344 0.16225 1.17431 0.81409 0.75009 0.52558 0.87536 0.83781 0.92514 0.15825 0.13104 0.11491 1.17431 0.81409 0.75009 0.52558 0.87538 0.83780 0.92513 0.15824 0.13112 0.11483 1.17441 0.81399 0.73802 0.66981 0.90094 0.85633 0.80165 0.07064 0.15030 -0.06970 1.17441 0.81399 0.73802 0.66982 0.90095 0.85636 0.80160 0.07058 0.15036 -0.06970 1.17446 0.81396 0.74443 0.66563 0.79620 0.81618 0.93137 0.03373 0.13080 -0.05230 1.17446 0.81396 0.74443 0.66563 0.79620 0.81617 0.93139 0.03366 0.13086 -0.05229 0.50839 0.22386 0.50839 0.22386 0.50438 0.20527 0.50438 0.20527 0.47136 0.16826 0.47136 0.16826 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 Cl Cl Cl S O O C C C C C C C C C C C C H H H H H H 0.002626 0.002626 0.010050 0.010049 0.176077 -0.400193 -0.400189 -0.342628 -0.342639 0.351154 0.351135 -0.160111 -0.160068 -0.306566 -0.306565 -0.106383 -0.106397 -0.054468 -0.054474 0.267752 0.267750 0.290349 0.290348 0.360383 0.360383 0.00000 1.30043557e-04 -1.06264037e+00 -3.32229407e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 -2.7010 -0.0008 2.7010 -157.5985 -144.5374 -146.2774 -0.0020 4.8538 0.0009 -8.1274 4.9337 3.1937 -0.0020 4.8538 0.0009 0.0006 -82.1560 -0.0333 -0.0045 -31.2908 -0.0107 0.0121 -27.1114 -0.0080 16.1331 -8921.5406 -1658.0598 -2197.6358 -0.4045 762.8923 -0.3671 0.0088 578.0688 0.0406 -1774.4157 -1858.6393 -622.2881 0.0099 198.9769 -0.1186 0 -2848.410038 8.744E-9 1.182E-4 -6.0425314,3.6680902,2.3744412,-0.0014529,3.6086891,0.0006473 C01 [X(C12H6Cl4O2S1)] 0.00013 -1.0626404 -0.0003322 @ -0.000024193 -0.000092983 0.000181799 0.000024180 -0.000092911 -0.000181841 -0.000151270 -0.000104421 0.000005797 0.000151273 -0.000104405 -0.000005879 -0.000000126 -0.000011864 0.000000193 -0.000109374 0.000010603 -0.000073970 0.000109449 0.000010786 0.000073963 -0.000125936 -0.000058106 0.000009101 0.000126219 -0.000058158 -0.000009269 0.000095979 0.000100955 0.000198850 -0.000096193 0.000100959 -0.000198898 0.000055853 -0.000036828 0.000140145 -0.000055983 -0.000036800 -0.000140099 -0.000102463 -0.000073336 -0.000110938 0.000102497 -0.000073418 0.000110910 -0.000013077 0.000133790 -0.000383268 0.000013108 0.000133747 0.000383323 0.000288892 0.000161746 0.000113700 -0.000288884 0.000161702 -0.000113629 0.000008586 0.000023506 -0.000030098 -0.000008584 0.000023517 0.000030062 0.000007856 -0.000006261 0.000027127 -0.000007874 -0.000006283 -0.000027134 0.000082019 -0.000052641 0.000008463 -0.000081956 -0.000052895 -0.000008408 350.00419999999986 AuxInfo=1/0/N:14,15,12,13,18,19,16,17,10,11,8,9,3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClClClClSOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s5;s5;s6s8;s7s9;s8;s9;s10;s11;s1s12;s2s13;s3s14s16;s4s15s17;s12;s13;s14;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000232170 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H6Cl4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.00419999999986 0 1 AuxInfo=1/0/N:14,15,12,13,18,19,16,17,10,11,8,9,3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClClClClSOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s5;s5;s6s8;s7s9;s8;s9;s10;s11;s1s12;s2s13;s3s14s16;s4s15s17;s12;s13;s14;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31379.inp" -scrdir="/scratch/" chk=000232170-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 000232170 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 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000447 0.000131 0.071080 0.027900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.270037e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1954.6258447297 242 540 242 89 89 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 0 350.00419999999986 AuxInfo=1/0/N:14,15,12,13,18,19,16,17,10,11,8,9,3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClClClClSOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s5;s5;s6s8;s7s9;s8;s9;s10;s11;s1s12;s2s13;s3s14s16;s4s15s17;s12;s13;s14;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.625305 0.000000 3.291607 8.824544 0.000000 8.825082 3.291605 10.113740 0.000000 5.624143 5.624147 6.472650 6.472656 0.000000 6.029123 5.960276 5.152305 8.038424 3.085066 0.000000 5.960971 6.029121 8.038890 5.152300 3.085079 5.999050 0.000000 4.094598 6.027259 4.617835 7.089858 1.856246 2.474634 4.049043 0.000000 6.027465 4.094600 7.089838 4.617838 1.856249 4.048765 2.474638 2.863630 0.000000 4.638458 6.156554 4.087642 7.803318 2.815953 1.391511 5.387224 1.422582 3.778848 0.000000 6.157070 4.638456 7.803546 4.087643 2.815957 5.387042 1.391511 3.778996 1.422581 4.926843 0.000000 2.775769 6.707448 4.116049 7.285003 2.862613 3.748736 3.998280 1.409235 3.531838 2.456757 4.003411 0.000000 6.707489 2.775769 7.284709 4.116051 2.862617 3.997756 3.748739 3.531683 1.409236 4.003027 2.456757 4.340381 0.000000 4.128692 6.938880 2.763458 8.615636 4.142374 2.395729 6.414397 2.451063 4.960319 1.413791 5.995155 2.832428 5.092915 0.000000 6.939495 4.128689 8.615850 2.763458 4.142381 6.414119 2.395725 4.960443 2.451065 5.995093 1.413792 5.093315 2.832428 6.965718 0.000000 1.808827 7.425314 2.810087 8.143787 4.169061 4.220301 5.298314 2.438705 4.768943 2.829805 5.257798 1.408378 5.355513 2.452044 6.201712 0.000000 7.425491 1.808827 8.143524 2.810089 4.169065 5.297765 4.220300 4.768834 2.438706 5.257432 2.829804 5.355600 1.408378 6.201320 2.452042 6.278348 0.000000 2.820093 7.524374 1.806229 8.763720 4.667214 3.686286 6.369483 2.811822 5.359385 2.437410 6.125094 2.441527 5.669358 1.405143 7.047140 1.414996 6.649178 0.000000 7.524819 2.820091 8.763709 1.806229 4.667220 6.369054 3.686283 5.359399 2.811825 6.124878 2.437411 5.669623 2.441528 7.046943 1.405142 6.649400 1.414996 7.271809 0.000000 2.885020 6.939820 4.975851 7.019974 3.016172 4.649157 3.259824 2.180930 3.486849 3.452158 3.563814 1.093538 4.524888 3.925916 4.646462 2.165870 5.411871 3.429749 5.454931 0.000000 6.939634 2.885015 7.019442 4.975849 3.016182 3.259143 4.649166 3.486563 2.180936 3.563254 3.452161 4.524714 1.093539 4.645850 3.925917 5.411576 2.165867 5.454446 3.429747 4.942165 0.000000 5.000468 7.318839 2.899087 9.306065 4.983055 2.600017 7.421192 3.437232 5.787691 2.167480 6.916832 3.924670 5.734396 1.092295 7.838966 3.447267 6.814208 2.180463 7.786402 5.018180 5.120084 0.000000 7.319629 5.000465 9.306425 2.899088 4.983059 7.420967 2.600008 5.787871 3.437231 6.916842 2.167479 5.734883 3.924669 7.839064 1.092293 6.814725 3.447264 7.786720 2.180463 5.120788 5.018180 8.757350 0.000000 6.457901 5.669969 5.990953 7.635870 2.462875 0.998227 5.464680 2.514925 3.491979 1.964527 4.852762 3.914112 3.521899 3.233748 5.919134 4.675848 4.884614 4.399114 5.924231 4.644286 2.831731 3.576062 6.927491 0.000000 5.670440 6.457908 7.636248 5.990955 2.462892 5.464754 0.998225 3.492226 2.514933 4.852959 1.964530 3.522294 3.914122 5.919400 3.233749 4.885026 4.675854 5.924585 4.399117 2.832193 4.644304 6.927731 3.576055 4.921160 0.000000 C12H6Cl4O2S 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 0 350.00419999999986 AuxInfo=1/0/N:14,15,12,13,18,19,16,17,10,11,8,9,3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClClClClSOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s5;s5;s6s8;s7s9;s8;s9;s10;s11;s1s12;s2s13;s3s14s16;s4s15s17;s12;s13;s14;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.3495178 0.1134321 0.1100331 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= 10731 NPrTT= 51772 LenC2= 8557 LenP2D= 25997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.27D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 214 214 214 214 214 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2848.12520795452 -2848.13893584231 -0.013727887788 -2848.36603304405 -0.227097201738 -2848.33601763949 0.030015404558 -2848.39725256412 -0.061234924637 -2848.40928872671 -0.012036162587 -2848.40954973575 -0.000261009042 -2848.40956812338 -0.000018387623 -2848.40957326607 -0.000005142698 -2848.41002241832 -0.000449152245 -2848.41002233869 0.000000079632 -2848.41002232325 0.000000015436 -2848.41002273795 -0.000000414696 -2848.41002275715 -0.000000019199 -2848.41002275893 -0.000000001781 -2848.41002275910 -0.000000000169 -2848.41002275905 0.000000000049 -2848.41002276 17 2.839305396589e+03 -1.064956281505e+04 3.007221550973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654822. IVT= 197584 IEndB= 197584 NGot= 939524096 MDV= 507043607 LenX= 507043607 LenY= 506984602 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= 29403 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439465111. 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= 29403 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= 1.75D-14 1.28D-09 XBig12= 4.60D+02 8.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.75D-14 1.28D-09 XBig12= 1.00D+02 1.12D+00. 75 vectors produced by pass 2 Test12= 1.75D-14 1.28D-09 XBig12= 9.34D-01 1.27D-01. 75 vectors produced by pass 3 Test12= 1.75D-14 1.28D-09 XBig12= 2.68D-03 4.67D-03. 74 vectors produced by pass 4 Test12= 1.75D-14 1.28D-09 XBig12= 6.67D-07 7.39D-05. 23 vectors produced by pass 5 Test12= 1.75D-14 1.28D-09 XBig12= 1.13D-10 8.59D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.28D-09 XBig12= 4.12D-14 2.18D-08. 1 vectors produced by pass 7 Test12= 1.75D-14 1.28D-09 XBig12= 2.25D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 401 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.010 3.700 194.364 0.000 -0.009 150.498 385.619 4.457 429.340 0.003 -0.034 293.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1855.800S 2017-12-20T13:44:11.000+01:00 -100.72692 -100.72691 -100.72528 -100.72528 -88.14859 -18.82359 -18.82359 -10.01285 -10.01285 -10.00285 -10.00285 -9.99646 -9.99646 -9.97967 -9.97966 -9.95903 -9.95903 -9.94811 -9.94811 -9.20581 -9.20581 -9.20414 -9.20414 -7.74935 -7.03204 -7.03203 -7.03041 -7.03041 -7.01779 -7.01778 -7.01703 -7.01703 -7.01595 -7.01595 -7.01549 -7.01549 -5.77239 -5.76730 -5.75910 -1.00743 -1.00702 -0.85535 -0.85374 -0.80778 -0.79822 -0.79670 -0.78845 -0.75295 -0.71532 -0.70478 -0.69126 -0.66118 -0.60566 -0.59331 -0.58617 -0.57390 -0.52312 -0.50984 -0.49036 -0.47847 -0.46300 -0.45308 -0.43493 -0.43321 -0.42371 -0.41537 -0.40311 -0.39554 -0.39068 -0.38877 -0.37356 -0.36400 -0.36139 -0.35219 -0.33937 -0.33736 -0.31747 -0.31641 -0.29906 -0.29898 -0.29165 -0.29087 -0.28009 -0.27954 -0.27247 -0.25567 -0.25037 -0.22773 -0.22580 -0.09142 -0.08962 -0.06910 -0.06685 -0.06198 -0.06017 -0.02142 -0.01955 -0.00541 0.00250 0.01356 0.04531 0.06023 0.07235 0.10863 0.11191 0.12403 0.12759 0.14241 0.14622 0.16730 0.16894 0.17912 0.19696 0.20412 0.20908 0.22201 0.25256 0.25521 0.28234 0.28507 0.29486 0.30216 0.30568 0.31840 0.32275 0.32820 0.33132 0.33404 0.33713 0.34498 0.35039 0.35876 0.36058 0.36352 0.36713 0.37076 0.37809 0.38770 0.39134 0.39243 0.41108 0.41527 0.41928 0.45367 0.46665 0.48592 0.48907 0.49573 0.49956 0.50908 0.50934 0.51954 0.52242 0.53578 0.57109 0.57305 0.60049 0.62825 0.62909 0.63677 0.64014 0.64371 0.66009 0.67608 0.67917 0.68712 0.69256 0.69526 0.69631 0.70497 0.70631 0.71172 0.73668 0.74080 0.74252 0.79876 0.83387 0.84070 0.85694 0.87648 0.89241 0.90205 0.91226 0.92571 0.94429 0.95342 0.95793 0.97930 0.99384 1.03791 1.04118 1.04877 1.09715 1.11836 1.12136 1.16399 1.16647 1.23144 1.28128 1.35367 1.35967 1.69922 1.70720 5.09696 5.15437 5.21241 5.83631 5.83654 5.83842 5.83940 5.87308 5.87309 5.87701 5.87858 5.90052 5.90130 5.93919 5.93933 7.50107 8.72152 8.72544 8.88719 8.88911 22.18801 22.24346 22.46238 22.48326 22.53791 22.54771 22.60019 22.61353 22.63226 22.64646 22.73219 22.75156 41.49382 41.49785 191.77337 217.61322 217.62027 217.79994 217.80236 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 Cl Cl Cl S O O C C C C C C C C C C C C H H H H H H 0.002635 0.002634 0.010024 0.010022 0.176108 -0.400201 -0.400198 -0.342701 -0.342711 0.351222 0.351203 -0.160123 -0.160082 -0.306528 -0.306529 -0.106519 -0.106531 -0.054321 -0.054327 0.267750 0.267749 0.290349 0.290350 0.360363 0.360363 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 17 18 19 Cl Cl Cl Cl S O O C C C C C C C C C C C C 0.002635 0.002634 0.010024 0.010022 0.176108 -0.039838 -0.039835 -0.342701 -0.342711 0.351222 0.351203 0.107628 0.107667 -0.016179 -0.016180 -0.106519 -0.106531 -0.054321 -0.054327 0.00000 -8.30672798e-05 5.29948021e-04 1.06253981e+00 2.48009986e+02 3.70036104e+00 1.94363978e+02 1.61257675e-04 -9.14595587e-03 1.50498459e+02 -4.9567 -3.8104 -0.0020 -0.0013 -0.0010 5.5844 9.7715 13.8024 22.9622 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 6.7767 13.6437 22.9611 68.5358 81.3090 131.0479 137.9246 160.5216 182.3922 183.9850 209.3464 221.3152 230.0771 269.5735 292.6399 304.4447 320.0790 344.8099 367.1536 372.2759 394.6309 440.3348 460.4781 491.1470 495.5159 521.9674 531.2784 534.1961 536.1958 608.3399 618.6819 642.0437 644.3715 689.5289 691.7943 693.5016 706.1681 851.5698 853.4415 872.0124 874.1323 880.6933 882.9375 1018.6347 1034.1354 1106.1864 1106.3819 1163.9430 1177.2525 1226.3021 1235.0042 1235.4145 1239.6697 1369.4368 1370.2093 1385.1302 1386.7568 1436.3657 1443.4991 1559.6004 1562.5978 1593.4235 1593.9388 3167.3892 3167.4263 3189.6636 3189.6842 3424.4004 3429.2287 12.9541 13.9964 18.1596 15.1892 14.4359 9.2909 10.8170 9.3188 29.5210 27.7021 7.4822 6.0617 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