Gaussian 09 GINC-KIMIK2021 CBGUSER 000239075 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.63389999999987 0 1 AuxInfo=1/0/N:16,15,14,12,10,13,9,8,6,11,7,1,4,5,3,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:25ClSOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;;s2s6;s6;s7;s6;s1s8;s8;s9s11;s10;s12s14;s3;s9;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16575.inp" -scrdir="/scratch/" chk=000239075.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 000239075 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R25 R26 1 2 2 2 2 3 6 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 16 11 3 4 5 7 16 7 8 10 9 11 12 13 17 14 18 13 15 19 20 15 21 22 23 24 25 1.7241 1.6904 1.442 1.4436 1.722 1.4334 1.4304 1.4292 1.4319 1.381 1.4266 1.4315 1.4153 1.1009 1.3716 1.0996 1.3762 1.3711 1.0915 1.091 1.4247 1.0916 1.0895 1.0987 1.0974 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 3 4 4 5 2 7 7 8 2 2 6 6 6 11 7 7 13 6 6 14 1 1 8 8 8 15 9 9 11 10 10 15 12 12 14 3 3 3 23 23 24 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 5 7 5 7 7 16 8 10 10 6 9 9 11 12 12 13 17 17 14 18 18 8 13 13 15 19 19 11 20 20 15 21 21 14 22 22 23 24 25 24 25 25 105.9572 106.3771 98.7704 119.3273 113.7685 110.1563 115.6781 118.8032 123.0244 118.172 122.454 116.7732 120.7595 118.0497 119.5734 122.3769 121.0088 120.848 118.1429 120.909 119.8024 119.2764 119.261 118.1468 122.5921 120.5678 119.4304 120.0018 118.7743 119.6863 121.5388 120.7183 120.4986 118.7828 120.0487 120.998 118.9527 103.7039 110.2341 110.2388 110.3271 110.343 111.7106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 3 3 4 4 5 5 2 2 2 8 8 10 10 7 7 10 10 7 7 8 8 2 2 6 6 6 6 12 12 6 6 11 11 7 7 17 17 6 6 18 18 1 1 8 8 8 8 19 19 10 10 21 21 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 3 3 3 7 7 7 7 7 7 16 16 16 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 6 9 6 9 6 9 23 24 25 2 9 2 9 11 12 11 12 14 18 14 18 13 17 13 17 1 13 1 13 15 19 15 19 11 20 11 20 15 21 15 21 9 20 9 20 14 22 14 22 12 22 12 22 65.1121 -62.84 -176.9659 -80.835 97.8463 30.9977 -150.321 168.0319 -13.2868 179.6354 61.539 -62.2473 177.4298 -1.2001 -2.8113 178.5588 1.021 -179.0817 -178.7497 1.1476 179.2107 -2.0689 -1.0289 177.6914 -178.2618 1.9069 0.4433 -179.388 179.7722 -0.1096 -0.122 179.9962 -0.4592 179.5545 179.4334 -0.5528 0.486 -179.781 -179.6783 0.0548 0.2037 179.9689 -178.5233 1.2419 179.4655 -0.2623 -0.6514 179.6208 -0.3858 179.8699 179.6003 -0.1439 0.5225 -179.728 -179.2466 0.5028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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= 7503 NPrTT= 37489 LenC2= 6726 LenP2D= 21942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.83D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00639 0.01323 0.01694 0.01702 0.01731 0.01804 0.01916 0.01961 0.01985 0.02042 0.02088 0.02106 0.02117 0.02163 0.02213 0.02258 0.02300 0.10006 0.10390 0.10820 0.12638 0.15097 0.15930 0.15986 0.15995 0.15999 0.16000 0.16012 0.16023 0.16095 0.16802 0.18508 0.19315 0.20516 0.22010 0.22598 0.22865 0.24699 0.24916 0.25081 0.25636 0.27094 0.28990 0.29961 0.32210 0.33654 0.33827 0.33901 0.33984 0.34239 0.34641 0.34682 0.34729 0.34952 0.37086 0.38992 0.40164 0.40311 0.41027 0.41633 0.45143 0.45836 0.48160 0.48936 0.49565 0.52068 0.68999 0.98589 RFO step: Lambda=-2.13647172D-07. 1 2 3 0.00182876 0.00000556 0.00000000 0.00000331 0.00000020 0.00000020 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 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.44375 3.53925 3.06654 3.06140 3.56246 2.79446 2.70517 2.75745 2.70868 2.62464 2.71312 2.70535 2.69229 2.06837 2.63707 2.06578 2.63061 2.63611 2.06693 2.06448 2.69985 2.06906 2.06899 2.08411 2.08747 2.08926 1.87528 1.91471 1.67501 2.07580 1.98113 1.89853 1.95613 2.03396 2.17420 2.07502 2.12165 1.98942 2.17211 2.05699 2.07641 2.14978 2.07251 2.10067 2.10999 2.10217 2.08233 2.09853 2.08239 2.04867 2.15213 2.10640 2.07134 2.10544 2.07865 2.09849 2.10604 2.10671 2.08876 2.08771 2.09964 2.09401 2.08953 1.81065 1.94107 1.94162 1.92002 1.91607 1.93099 1.03075 -1.24924 3.07200 -1.25932 1.88191 0.69503 -2.44692 3.04849 -0.09346 -3.02904 1.19090 -0.97016 -3.14043 0.00157 -0.00010 -3.14129 0.00114 -3.13656 -3.13926 0.00622 3.13661 -0.02314 -0.00628 3.11715 3.13592 0.00054 -0.00605 -3.14143 3.14028 0.00079 -0.00537 3.13832 -0.00199 3.13945 -3.13948 0.00196 0.00769 -3.13820 -3.14015 -0.00286 0.00204 3.14021 -3.12122 0.01695 3.13838 0.00111 -0.00528 3.14064 -0.00231 3.14142 3.13944 -0.00002 0.00235 -3.14138 -3.13582 0.00364 -0.00017 -0.00010 0.00021 0.00016 -0.00001 -0.00004 0.00003 0.00000 0.00002 0.00001 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00004 -0.00007 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00072 -0.00044 0.00038 0.00027 0.00047 -0.00024 0.00002 0.00008 0.00004 -0.00005 0.00020 0.00002 0.00007 -0.00007 0.00000 0.00002 0.00008 0.00002 0.00002 0.00003 0.00011 0.00002 0.00003 0.00005 0.00008 0.00004 -0.00029 0.00019 0.00015 -0.00009 0.00049 -0.00041 -0.00013 -0.00011 0.00004 0.00008 -0.00004 -0.00010 0.00013 0.00020 -0.00006 -0.00014 -0.00014 0.00012 0.00003 -0.00005 -0.00010 0.00015 0.00012 0.00023 -0.00035 0.00003 0.00000 -0.00002 0.00027 -0.00023 -0.00004 0.00001 0.00013 -0.00015 0.00000 0.00015 -0.00014 0.00038 0.00015 0.00004 -0.00023 -0.00014 -0.00017 -0.00388 -0.00369 -0.00336 -0.00126 -0.00227 -0.00136 -0.00238 -0.00142 -0.00244 0.00090 0.00089 0.00097 -0.00111 0.00001 -0.00135 -0.00023 -0.00005 0.00002 0.00017 0.00025 -0.00008 -0.00022 -0.00032 -0.00047 0.00100 0.00108 -0.00004 0.00003 0.00019 0.00013 0.00011 0.00006 -0.00004 -0.00007 0.00004 0.00001 0.00012 0.00014 0.00005 0.00007 0.00019 0.00002 0.00034 0.00017 -0.00022 -0.00024 -0.00017 -0.00019 -0.00010 -0.00013 -0.00007 -0.00010 0.00003 0.00005 0.00019 0.00022 -0.00016 -0.00015 0.00011 0.00004 -0.00009 0.00000 0.00004 -0.00009 0.00002 0.00003 0.00001 0.00001 -0.00008 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00006 0.00001 -0.00001 0.00008 0.00002 -0.00019 0.00005 -0.00004 0.00003 0.00025 0.00004 -0.00001 -0.00002 0.00020 -0.00009 -0.00011 0.00004 0.00001 -0.00005 0.00008 -0.00008 -0.00001 0.00002 0.00000 -0.00003 0.00004 0.00000 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00008 -0.00028 0.00006 0.00008 0.00002 0.00011 -0.00001 -0.00101 -0.00115 -0.00110 -0.00053 -0.00045 -0.00054 -0.00046 -0.00048 -0.00040 -0.00011 0.00000 -0.00010 0.00017 0.00009 0.00020 0.00012 -0.00008 -0.00009 -0.00011 -0.00012 0.00019 -0.00007 0.00022 -0.00004 -0.00036 0.00006 -0.00028 0.00014 -0.00029 0.00028 -0.00028 0.00030 0.00008 0.00010 0.00006 0.00009 0.00046 0.00019 0.00004 -0.00023 -0.00027 -0.00008 -0.00001 0.00017 0.00009 0.00035 -0.00047 -0.00021 -0.00012 0.00003 -0.00015 0.00000 0.00022 0.00007 0.00004 -0.00011 -0.00088 -0.00059 0.00049 0.00031 0.00038 -0.00024 0.00005 -0.00001 0.00007 -0.00002 0.00021 0.00003 0.00000 -0.00005 0.00001 0.00002 0.00009 0.00001 0.00002 0.00004 0.00007 0.00001 0.00002 0.00000 0.00009 0.00003 -0.00021 0.00021 -0.00004 -0.00004 0.00045 -0.00038 0.00012 -0.00008 0.00002 0.00006 0.00016 -0.00019 0.00002 0.00024 -0.00005 -0.00019 -0.00006 0.00004 0.00002 -0.00004 -0.00010 0.00013 0.00017 0.00023 -0.00040 0.00004 0.00000 -0.00004 0.00026 -0.00020 -0.00007 0.00001 0.00007 -0.00008 -0.00002 0.00008 -0.00007 0.00009 0.00021 0.00013 -0.00022 -0.00003 -0.00018 -0.00489 -0.00484 -0.00447 -0.00178 -0.00272 -0.00190 -0.00284 -0.00190 -0.00284 0.00079 0.00089 0.00087 -0.00094 0.00010 -0.00115 -0.00011 -0.00013 -0.00007 0.00007 0.00013 0.00011 -0.00029 -0.00011 -0.00051 0.00065 0.00113 -0.00032 0.00016 -0.00010 0.00042 -0.00017 0.00035 0.00004 0.00003 0.00010 0.00010 0.00058 0.00033 0.00009 -0.00016 -0.00008 -0.00006 0.00033 0.00035 -0.00013 0.00011 -0.00064 -0.00040 -0.00023 -0.00010 -0.00022 -0.00009 0.00025 0.00012 0.00023 0.00010 3.44287 3.53866 3.06703 3.06171 3.56284 2.79422 2.70523 2.75745 2.70874 2.62462 2.71333 2.70539 2.69229 2.06831 2.63708 2.06580 2.63070 2.63612 2.06695 2.06452 2.69992 2.06908 2.06901 2.08410 2.08756 2.08929 1.87507 1.91492 1.67497 2.07576 1.98158 1.89816 1.95626 2.03389 2.17423 2.07507 2.12181 1.98924 2.17213 2.05723 2.07636 2.14959 2.07245 2.10070 2.11001 2.10214 2.08224 2.09866 2.08255 2.04890 2.15173 2.10644 2.07135 2.10539 2.07891 2.09829 2.10597 2.10672 2.08883 2.08764 2.09962 2.09410 2.08947 1.81075 1.94128 1.94174 1.91980 1.91604 1.93082 1.02586 -1.25408 3.06753 -1.26110 1.87919 0.69313 -2.44976 3.04659 -0.09630 -3.02824 1.19179 -0.96929 -3.14136 0.00167 -0.00125 -3.14140 0.00101 -3.13663 -3.13919 0.00635 3.13672 -0.02344 -0.00639 3.11664 3.13656 0.00167 -0.00637 -3.14127 3.14018 0.00121 -0.00553 3.13868 -0.00195 3.13948 -3.13938 0.00206 0.00827 -3.13787 -3.14006 -0.00301 0.00196 3.14015 -3.12089 0.01730 3.13824 0.00122 -0.00592 3.14024 -0.00254 3.14132 3.13921 -0.00011 0.00260 -3.14125 -3.13559 0.00374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000033 0.008501 0.001830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.685320e-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 R25 R26 1 2 2 2 2 3 6 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 16 11 3 4 5 7 16 7 8 10 9 11 12 13 17 14 18 13 15 19 20 15 21 22 23 24 25 1.8224 1.8729 1.6227 1.62 1.8852 1.4788 1.4315 1.4592 1.4334 1.3889 1.4357 1.4316 1.4247 1.0945 1.3955 1.0932 1.3921 1.395 1.0938 1.0925 1.4287 1.0949 1.0949 1.1029 1.1046 1.1056 -DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 3 4 4 5 2 7 7 8 2 2 6 6 6 11 7 7 13 6 6 14 1 1 8 8 8 15 9 9 11 10 10 15 12 12 14 3 3 3 23 23 24 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 5 7 5 7 7 16 8 10 10 6 9 9 11 12 12 13 17 17 14 18 18 8 13 13 15 19 19 11 20 20 15 21 21 14 22 22 23 24 25 24 25 25 107.4454 109.7048 95.9708 118.9343 113.5101 108.7778 112.0782 116.5376 124.5728 118.8896 121.5617 113.9856 124.4527 117.8566 118.9695 123.1734 118.7461 120.3593 120.8936 120.4456 119.309 120.2372 119.312 117.3801 123.3078 120.688 118.6792 120.6327 119.0979 120.2346 120.667 120.7057 119.6769 119.6171 120.3004 119.9781 119.7214 103.7428 111.2152 111.2464 110.0088 109.7828 110.6378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 7 3 3 4 4 5 5 2 2 2 8 8 10 10 7 7 10 10 7 7 8 8 2 2 6 6 6 6 12 12 6 6 11 11 7 7 17 17 6 6 18 18 1 1 8 8 8 8 19 19 10 10 21 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 3 3 3 7 7 7 7 7 7 16 16 16 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 16 16 16 6 9 6 9 6 9 23 24 25 2 9 2 9 11 12 11 12 14 18 14 18 13 17 13 17 1 13 1 13 15 19 15 19 11 20 11 20 15 21 15 21 9 20 9 20 14 22 14 22 12 22 12 59.0577 -71.5763 176.0129 -72.1537 107.8257 39.8223 -140.1983 174.6656 -5.355 -173.551 68.2334 -55.5863 -179.9331 0.0898 -0.0057 -179.9829 0.0656 -179.7118 -179.8661 0.3565 179.7146 -1.3261 -0.3596 178.5997 179.6748 0.0307 -0.3465 -179.9906 179.9251 0.0453 -0.3076 179.8126 -0.1141 179.8773 -179.879 0.1124 0.4407 -179.8058 -179.9172 -0.1637 0.117 179.9209 -178.8326 0.9713 179.8158 0.0634 -0.3023 179.9453 -0.1324 179.9902 179.8764 -0.0009 0.1347 -179.9876 -179.6692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.63389999999987 AuxInfo=1/0/N:16,15,14,12,10,13,9,8,6,11,7,1,4,5,3,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:25ClSOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;;s2s6;s6;s7;s6;s1s8;s8;s9s11;s10;s12s14;s3;s9;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.231230 0.000000 6.676408 1.690363 0.000000 7.005893 1.442013 2.505389 0.000000 6.805627 1.443607 2.513445 2.490508 0.000000 4.037251 2.766741 3.339634 3.145995 3.926326 0.000000 4.513210 1.721992 2.590411 2.654481 2.600469 1.430401 0.000000 2.722495 4.071392 4.546653 4.555886 5.054450 1.429245 2.461459 0.000000 3.982820 2.648585 3.412193 3.827081 2.859843 2.444159 1.381032 2.826204 0.000000 5.175781 3.145641 3.548099 2.902153 4.526056 1.431861 2.515696 2.454656 3.769283 0.000000 1.724063 4.508546 5.031403 5.307797 5.143725 2.448574 2.789352 1.426599 2.402536 3.750030 0.000000 3.050164 5.238133 5.588532 5.463233 6.354253 2.472141 3.771207 1.431506 4.257652 2.811922 2.504300 0.000000 2.665467 3.986414 4.601400 5.044950 4.266785 2.841794 2.434003 2.458467 1.415339 4.272954 1.376173 3.770990 0.000000 5.324299 4.515782 4.777459 4.158432 5.895938 2.439084 3.761454 2.812502 4.883069 1.371590 4.238562 2.421969 5.092594 0.000000 4.419185 5.414788 5.682338 5.308975 6.700230 2.834873 4.264622 2.434212 5.087161 2.430524 3.749343 1.371083 4.892623 1.424709 0.000000 8.102057 2.648005 1.433435 3.068631 3.056814 4.704273 3.947405 5.958673 4.710880 4.689774 6.460153 6.942395 5.962720 5.860490 6.901892 0.000000 4.829931 2.785213 3.551040 4.098125 2.421473 3.448840 2.162978 3.926878 1.100915 4.674372 3.388800 5.358366 2.164507 5.874047 6.167450 4.642414 0.000000 6.167907 2.733760 3.134171 2.096081 4.146786 2.196473 2.769088 3.455378 4.142012 1.099623 4.639874 3.911075 4.931088 2.136716 3.423924 4.038136 4.867874 0.000000 2.606992 6.207193 6.538805 6.514077 7.237991 3.458083 4.643942 2.185429 4.892718 3.903418 2.743576 1.091503 4.116112 3.415263 2.137258 7.915734 5.972672 5.002497 0.000000 2.822572 4.820667 5.406087 5.966330 4.839234 3.932649 3.414186 3.452138 2.173225 5.363861 2.157500 4.660193 1.090993 6.159797 5.867360 6.698805 2.475032 6.004372 4.824528 0.000000 6.376667 5.131397 5.305722 4.516354 6.545341 3.433127 4.654988 3.903869 5.863231 2.143025 5.330029 3.398166 6.162192 1.091591 2.172324 6.201192 6.807027 2.463489 4.300129 7.236171 0.000000 5.029779 6.467432 6.674953 6.271303 7.773430 3.924020 5.353955 3.430773 6.154775 3.403607 4.646149 2.146048 5.870737 2.172472 1.089502 7.842437 7.241427 4.302022 2.477995 6.797416 2.477731 0.000000 8.382164 3.549460 2.002006 4.017269 4.009646 5.193906 4.577899 6.331516 5.279516 5.154825 6.829606 7.225427 6.404228 6.195246 7.167339 1.098679 5.259441 4.600137 8.151813 7.112758 6.503065 8.049739 0.000000 8.491788 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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 -100.73114 -88.34565 -18.79396 -18.76504 -18.76332 -9.99028 -9.95909 -9.95645 -9.95103 -9.94992 -9.94863 -9.94071 -9.92680 -9.92575 -9.92441 -9.91971 -9.21230 -7.94775 -7.03751 -7.02442 -7.02345 -5.96725 -5.96488 -5.96320 -1.11882 -0.98490 -0.96571 -0.86300 -0.82222 -0.78991 -0.74359 -0.71006 -0.70396 -0.66730 -0.61587 -0.59588 -0.58918 -0.54261 -0.52101 -0.49174 -0.48668 -0.47315 -0.46029 -0.43716 -0.42465 -0.41246 -0.40824 -0.40501 -0.40074 -0.39635 -0.38720 -0.37814 -0.35249 -0.34356 -0.33503 -0.33156 -0.32217 -0.29364 -0.28936 -0.28522 -0.27541 -0.27187 -0.26514 -0.25523 -0.24398 -0.22642 -0.10927 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AuxInfo=1/0/N:16,15,14,12,10,13,9,8,6,11,7,1,4,5,3,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:25ClSOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;;s2s6;s6;s7;s6;s1s8;s8;s9s11;s10;s12s14;s3;s9;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.470619 0.000000 6.958499 1.872891 0.000000 7.337776 1.622746 2.821937 0.000000 7.063276 1.620024 2.859765 2.793121 0.000000 4.165049 2.903127 3.401432 3.418205 4.186383 0.000000 4.591515 1.885173 2.792158 2.937319 2.853862 1.431515 0.000000 2.818521 4.231353 4.665149 4.830258 5.303518 1.459180 2.458651 0.000000 4.091587 2.758923 3.677105 4.039551 2.985881 2.495571 1.388901 2.873660 0.000000 5.308256 3.259580 3.470493 3.183337 4.808457 1.433371 2.536235 2.490925 3.820044 0.000000 1.822355 4.650892 5.218034 5.549619 5.328460 2.479576 2.769639 1.435720 2.428277 3.786682 0.000000 3.135674 5.393543 5.646612 5.731710 6.616276 2.490440 3.770022 1.431612 4.305175 2.845081 2.521929 0.000000 2.755383 4.110682 4.849779 5.262983 4.395354 2.884752 2.421177 2.488803 1.424697 4.317799 1.392060 3.805092 0.000000 5.448447 4.653345 4.698400 4.431382 6.201817 2.455409 3.793662 2.846439 4.950691 1.395478 4.281225 2.449116 5.149418 0.000000 4.527432 5.563377 5.661724 5.573901 6.990465 2.851340 4.280551 2.456399 5.149607 2.454512 3.787652 1.394969 4.945184 1.428697 0.000000 8.437176 2.788631 1.478763 3.254432 3.425374 4.772677 4.172412 6.095030 5.028294 4.587094 6.690894 7.001466 6.274081 5.734517 6.852049 0.000000 4.952870 2.817948 3.823315 4.225353 2.421329 3.476815 2.159567 3.968094 1.094532 4.695174 3.426609 5.399531 2.197515 5.917434 6.214543 4.995701 0.000000 6.290114 2.806173 2.971565 2.386481 4.421197 2.187147 2.790046 3.481838 4.175719 1.093161 4.663079 3.938089 4.959930 2.163046 3.446599 3.835897 4.866711 0.000000 2.657910 6.361808 6.618414 6.773332 7.482250 3.477577 4.635643 2.179170 4.931911 3.938847 2.752781 1.093774 4.141442 3.445963 2.167290 8.004391 6.012786 5.031844 0.000000 2.868757 4.946098 5.692654 6.174310 4.935802 3.977227 3.414195 3.474572 2.188777 5.410225 2.163953 4.684695 1.092477 6.214044 5.913578 7.071868 2.536794 6.037805 4.836932 0.000000 6.505489 5.246641 5.161367 4.758385 6.848326 3.446638 4.688943 3.941269 5.928312 2.158502 5.376119 3.434759 6.219589 1.094901 2.187721 5.977101 6.843938 2.488129 4.343937 7.291993 0.000000 5.114450 6.623667 6.646410 6.538287 8.073973 3.946118 5.375379 3.448697 6.218561 3.439426 4.679039 2.161239 5.920290 2.188820 1.094863 7.774571 7.291705 4.342097 2.499362 6.837770 2.512616 0.000000 8.773625 3.719079 2.043995 4.199164 4.412868 5.242989 4.823867 6.467261 5.674633 4.965779 7.110294 7.249650 6.801003 5.950562 7.030624 1.102862 5.720420 4.289207 8.220839 7.597764 6.117586 7.877635 0.000000 8.897002 3.068587 2.142243 3.708696 3.144418 5.447086 4.597925 6.738765 5.217218 5.458284 7.149942 7.774071 6.530697 6.686044 7.753156 1.104640 4.948391 4.738953 8.746489 7.206650 6.995575 8.718646 1.808377 0.000000 8.889537 2.954032 2.143356 2.822339 3.761542 4.955439 4.493584 6.365576 5.515501 4.515717 7.110434 7.175751 6.785295 5.605688 6.859710 1.105588 5.544151 3.581613 8.230770 7.651298 5.692452 7.738375 1.806652 1.817541 0.000000 0.7224138 0.2800003 0.2220893 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= 188 188 188 188 188 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 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= 7503 NPrTT= 37489 LenC2= 6683 LenP2D= 21562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.17D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1506.59053320439 -1506.61512341815 -0.024590213762 -1506.96273618895 -0.347612770804 -1506.89140025482 0.071335934129 -1507.10606159198 -0.214661337155 -1507.12541693941 -0.019355347429 -1507.12957282224 -0.004155882837 -1507.13039874861 -0.000825926370 -1507.13045105317 -0.000052304555 -1507.13045481114 -0.000003757970 -1507.13045627234 -0.000001461201 -1507.13048997970 -0.000033707355 -1507.13049018373 -0.000000204033 -1507.13049003677 0.000000146962 -1507.13049025282 -0.000000216055 -1507.13049025569 -0.000000002868 -1507.13049025618 -0.000000000490 -1507.13049025624 -0.000000000058 -1507.13049025625 -0.000000000009 -1507.13049025624 0.000000000003 -1507.13049026 20 1.503761976772e+03 -6.251584722762e+03 1.891631107175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.60677703e-01 3.73438878e-01 8.24270079e-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 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.041553684 -0.013531916 0.008039830 0.067522114 -0.000780340 0.083775485 0.018081398 0.008292798 0.054224368 -0.031405535 0.153097486 -0.111769156 -0.091691497 -0.159652475 -0.043810273 -0.009923002 0.010230603 -0.001500511 0.056428131 -0.006743974 0.007078815 0.008862296 -0.000674709 0.000559848 -0.005761295 -0.019575426 0.001900454 -0.019627242 -0.002387385 -0.002356106 -0.019363166 0.011895344 -0.003381990 0.006387803 -0.014674838 0.002494896 -0.010980654 -0.006673461 -0.002371328 0.011977699 0.013407932 0.000960967 -0.002906202 0.016755274 -0.001985171 -0.014481960 0.004430881 0.008178158 0.000676908 0.004939291 -0.000200293 0.005110725 -0.002205199 0.001566453 0.000824791 -0.001795216 0.000209405 0.001405857 -0.000564373 0.000337560 -0.001679505 0.001999036 -0.000498663 0.003561320 0.001716533 0.000425238 -0.003374514 0.000854788 0.000954259 -0.005982681 -0.002101569 -0.000743006 -0.005215473 0.003740916 -0.002089238 0.159652475 0.035789016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1507.21097660631 -1507.21135957376 -0.000382967451 -1507.21121456569 0.000145008073 -1507.21136141572 -0.000146850031 -1507.21137051671 -0.000009100989 -1507.21135031044 0.000020206272 -1507.21135033210 -0.000000021661 -1507.21134997509 0.000000357014 -1507.21135052933 -0.000000554247 -1507.21135062167 -0.000000092334 -1507.21135062497 -0.000000003306 -1507.21135062539 -0.000000000421 -1507.21135062552 -0.000000000130 -1507.21135062554 -0.000000000020 -1507.21135062548 0.000000000059 -1507.21135063 15 1.501765251167e+03 -6.146652590983e+03 1.840798014877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 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 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 -100.727620 -88.317984 -18.808576 -18.786697 -18.786594 -9.998360 -9.980078 -9.964980 -9.960347 -9.953655 -9.953009 -9.948773 -9.934029 -9.933661 -9.933299 -9.931171 -9.206610 -7.908744 -7.032360 -7.018739 -7.018185 -5.928423 -5.927186 -5.925941 -1.002665 -0.922328 -0.900526 -0.848000 -0.804163 -0.783823 -0.730371 -0.711344 -0.697687 -0.656832 -0.610474 -0.596161 -0.594725 -0.548841 -0.501557 -0.493006 -0.484731 -0.467432 -0.445423 -0.435419 -0.420866 -0.413143 -0.408892 -0.401718 -0.398295 -0.390618 -0.389433 -0.374399 -0.345914 -0.338470 -0.336459 -0.333861 -0.319858 -0.291519 -0.273733 -0.270744 -0.267618 -0.264925 -0.258482 -0.257078 -0.242629 -0.227873 -0.125842 -0.109315 -0.077412 -0.067058 -0.037407 -0.032525 -0.007323 0.003868 0.018976 0.056820 0.090277 0.105980 0.109149 0.112422 0.116938 0.128022 0.140574 0.147889 0.166085 0.174656 0.180253 0.190525 0.193292 0.211561 0.221839 0.229284 0.237623 0.240609 0.243772 0.247573 0.272688 0.291463 0.295485 0.297579 0.303701 0.325169 0.327526 0.329077 0.334267 0.338642 0.357731 0.362899 0.367336 0.371775 0.379286 0.392519 0.395103 0.400209 0.415451 0.420308 0.429954 0.435566 0.468822 0.475675 0.496182 0.527634 0.544127 0.551696 0.568669 0.578167 0.579091 0.588715 0.604975 0.620447 0.637935 0.658913 0.662202 0.676426 0.681202 0.691911 0.730847 0.744409 0.755835 0.767742 0.782930 0.800826 0.830755 0.841767 0.861795 0.868310 0.875738 0.922325 0.927731 0.948374 0.964483 0.973629 0.986959 1.003789 1.015500 1.039339 1.068463 1.085579 1.128530 1.141155 1.152494 1.189117 1.204256 1.236096 1.297893 1.367190 1.405981 1.442527 1.476760 1.635118 5.037063 5.105400 5.139128 5.856221 5.891236 5.913947 7.354111 8.826082 22.220185 22.446036 22.484924 22.545834 22.554297 22.561850 22.634085 22.661948 22.681625 22.736893 22.760878 41.391675 41.412785 41.467545 191.595728 217.731887 137.016834 121.098207 29.118853 29.118631 29.118255 15.955156 15.952221 15.953703 15.953494 15.954014 15.958856 15.954284 15.954605 15.954938 15.955392 15.953843 21.398177 18.407626 20.479168 20.497508 20.497617 17.470121 17.475749 17.476954 2.571346 2.698603 2.867077 1.712061 2.242401 1.628782 2.162309 1.662251 1.867508 2.157495 1.946925 1.551806 1.632698 1.847789 1.498576 1.557038 1.316619 2.032564 2.017451 1.450435 1.947942 1.429454 1.348219 1.404655 1.336129 1.311038 1.381269 1.764846 2.097562 1.501102 1.377527 1.463050 1.325603 2.399695 1.789610 2.230779 2.155377 2.196037 2.008950 1.521501 2.394721 1.401613 2.969399 2.104443 1.471601 2.535838 2.743899 2.086722 2.838060 2.681129 1.895462 1.855662 1.311843 1.898319 1.367664 1.248917 1.248620 1.247668 1.409720 1.396034 1.161317 1.317779 1.370642 1.197861 1.238244 1.309761 1.572509 1.647492 1.203617 1.359709 1.358151 1.370138 1.297473 1.801453 1.540042 2.088791 1.802135 1.495753 1.488767 2.063673 1.550619 1.967189 1.666789 1.931347 1.471968 2.086436 1.653466 2.012061 1.803303 2.403475 1.789210 1.811906 2.101272 2.079312 1.921206 2.188051 2.550262 2.784738 2.185980 1.899890 2.272334 2.529032 2.573736 2.547826 3.153851 2.616737 2.653441 2.655568 2.864544 2.567902 3.053532 2.749928 2.626150 2.310229 2.657873 2.722261 2.622594 2.598025 2.931735 2.788050 2.670869 2.674707 2.783113 2.849480 2.875386 2.949115 3.012280 2.853050 3.005789 3.094911 2.948813 2.960726 2.694705 2.738309 3.042098 2.963927 3.008879 3.024443 3.205455 3.041408 3.000754 3.353390 4.398072 3.576640 3.981309 5.014193 13.836443 13.880928 13.824499 16.517181 16.577211 16.510680 29.749255 34.878817 57.409614 57.405521 57.391202 57.400815 57.403546 57.411183 57.404156 57.401533 57.399329 57.391910 57.377793 105.855816 105.854228 105.849262 495.381799 561.971751 1.501765251167D+03 PT2282.500S 2018-01-10T20:07:35.000+01:00 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 S O O O C C C C C C C C C C C H H H H H H H H H 0.029137 1.111518 -0.433449 -0.540322 -0.537509 0.433674 -0.298006 0.537530 -0.253225 -0.360008 -0.415002 -0.383168 -0.246886 -0.257966 -0.232736 -0.480976 0.287641 0.296358 0.260618 0.269847 0.240402 0.241252 0.244827 0.245190 0.241260 0.00000 -9.99836 -9.98008 -9.96498 -9.96035 -9.95365 -9.95301 -9.94877 -9.93403 -9.93366 -9.93330 -9.93117 -9.20661 -7.90874 -7.03236 -7.01874 -7.01819 -5.92842 -5.92719 -5.92594 -1.00266 -0.92233 -0.90053 -0.84800 -0.80416 -0.78382 -0.73037 -0.71134 -0.69769 -0.65683 -0.61047 -0.59616 -0.59473 -0.54884 -0.50156 -0.49301 -0.48473 -0.46743 -0.44542 -0.43542 -0.42087 -0.41314 -0.40889 -0.40172 -0.39830 -0.39062 -0.38943 -0.37440 -0.34591 -0.33847 -0.33646 -0.33386 -0.31986 -0.29152 -0.27373 -0.27074 -0.26762 -0.26492 -0.25848 -0.25708 -0.24263 -0.22787 -0.12584 -0.10932 -0.07741 -0.06706 -0.03741 -0.03252 -0.00732 0.00387 0.01898 0.05682 0.09028 0.10598 0.10915 0.11242 0.11694 0.12802 0.14057 0.14789 0.16608 0.17466 0.18025 0.19052 0.19329 0.21156 0.22184 0.22928 0.23762 0.24061 0.24377 0.24757 0.27269 0.29146 0.29548 0.29758 0.30370 0.32517 0.32753 0.32908 0.33427 0.33864 0.35773 0.36290 0.36734 0.37177 0.37929 0.39252 0.39510 0.40021 0.41545 0.42031 0.42995 0.43557 0.46882 0.47568 0.49618 0.52763 0.54413 0.55170 0.56867 0.57817 0.57909 0.58871 0.60498 0.62045 0.63793 0.65891 0.66220 0.67643 0.68120 0.69191 0.73085 0.74441 0.75584 0.76774 0.78293 0.80083 0.83076 0.84177 0.86180 0.86831 0.87574 0.92233 0.92773 0.94837 0.96448 0.97363 0.98696 1.00379 1.01550 1.03934 1.06846 1.08558 1.12853 1.14115 1.15249 1.18912 1.20426 1.23610 1.29789 1.36719 1.40598 1.44253 1.47676 1.63512 5.03706 5.10540 5.13913 5.85622 5.89124 5.91395 7.35411 8.82608 22.22018 22.44604 22.48492 22.54583 22.55430 22.56185 22.63409 22.66195 22.68163 22.73689 22.76088 41.39168 41.41278 41.46755 191.59573 217.73189 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 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22401 0.97486 1.00977 1.09200 0.92521 1.78384 1.80175 1.80177 0.22874 0.22717 0.22775 0.68292 0.91287 0.90692 0.59951 0.92162 0.95794 0.74108 1.22730 0.97864 1.00421 1.15581 0.58012 1.79777 1.79627 1.79552 0.20935 0.20819 0.20985 0.70571 0.69988 0.67078 0.51458 0.29322 0.45191 1.13272 0.85903 0.97013 0.94697 1.04990 1.27232 0.97742 0.32432 0.48071 0.37578 1.13288 0.85888 0.98186 1.01807 1.23027 0.99997 1.02561 0.49708 0.37616 0.38679 1.13288 0.85885 0.98382 1.01181 1.15811 0.89660 1.20340 0.46178 0.31796 0.48148 1.17435 0.81377 0.75468 0.46846 0.88924 0.92860 0.78746 -0.39821 -0.09200 0.18899 1.17441 0.81374 0.74252 0.65296 0.76680 0.94905 0.85965 -0.06289 0.13065 0.24720 1.17434 0.81381 0.75426 0.43282 0.90565 0.90828 0.79683 -0.30614 -0.20147 0.19747 1.17438 0.81403 0.75609 0.55853 0.93333 0.93710 0.74574 0.07089 0.08181 0.20459 1.17436 0.81398 0.75442 0.56455 0.96373 0.89883 0.75530 0.19032 0.03538 0.22152 1.17451 0.81378 0.74687 0.72833 0.77117 0.94446 0.81047 0.02070 0.10648 0.24765 1.17437 0.81401 0.75321 0.55508 0.94017 0.91768 0.75855 0.16280 0.07727 0.23568 1.17436 0.81408 0.75288 0.52673 0.89480 0.94861 0.77999 -0.00150 0.13243 0.22237 1.17442 0.81410 0.75737 0.53894 0.90933 0.94924 0.74359 -0.01766 0.14412 0.23249 1.17442 0.81413 0.75707 0.53431 0.92132 0.93586 0.74615 0.05659 0.05824 0.22996 1.17436 0.81441 0.75074 0.66886 0.72167 0.94577 0.96514 0.05775 0.18910 0.19628 0.50364 0.19389 0.50857 0.20849 0.51103 0.22393 0.50927 0.21821 0.51442 0.24618 0.51466 0.24623 0.50731 0.24487 0.51065 0.24593 0.50886 0.24742 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 S O O O C C C C C C C C C C C H H H H H H H H H -0.022479 0.959793 -0.389295 -0.507556 -0.506676 0.484652 -0.274077 0.524142 -0.276473 -0.372383 -0.364406 -0.388809 -0.244752 -0.245950 -0.228043 -0.484104 0.302470 0.282934 0.265032 0.272518 0.239398 0.239107 0.247817 0.243418 0.243722 0.00000 7.99665504e-01 6.99234120e-01 8.69156693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0325 1.7773 2.2092 3.4886 -104.9391 -96.4802 -114.7020 -2.3200 -10.1428 1.4561 0.4346 8.8936 -9.3282 -2.3200 -10.1428 1.4561 -22.4046 56.2976 10.3462 22.3114 63.3409 48.1846 -1.7699 11.7466 5.2396 -3.3253 -3859.6994 -1458.8537 -398.8677 65.2466 -240.3770 115.8028 -8.8430 -111.7334 19.1553 -971.4591 -771.3105 -368.3950 24.3343 -41.4267 27.3515 0 -1507.2113506 5.114E-9 6.615E-5 0.3231455,6.6121782,-6.9353238,-1.7248686,-7.5408966,1.0825783 C01 [X(C11H9Cl1O3S1)] 0.7996655 0.6992341 0.8691567 @ -0.000160937 0.000039302 -0.000035175 0.000098670 0.000030770 0.000258002 -0.000022015 -0.000022507 -0.000073133 -0.000057115 0.000162736 -0.000129504 -0.000057737 -0.000146863 -0.000020483 0.000045828 0.000008936 0.000009829 -0.000036616 -0.000005122 -0.000044976 -0.000089687 0.000017766 -0.000034965 -0.000021284 -0.000039201 0.000048217 -0.000016369 0.000025462 0.000007864 0.000291628 -0.000100352 0.000080267 0.000007704 -0.000012722 -0.000009198 -0.000062800 0.000034399 -0.000036078 -0.000013004 0.000001830 -0.000013305 0.000028298 -0.000005623 0.000006282 0.000106199 0.000011765 -0.000010367 0.000002826 0.000010818 -0.000005610 0.000000808 -0.000007055 -0.000003909 0.000005631 -0.000006456 -0.000008076 -0.000007347 -0.000009485 -0.000007384 0.000007581 0.000003151 -0.000000879 0.000006148 0.000001945 -0.000001938 -0.000006875 -0.000008843 0.000009188 -0.000032468 0.000004448 0.000007951 -0.000017067 0.000010900 0.000007381 247.63389999999987 AuxInfo=1/0/N:16,15,14,12,10,13,9,8,6,11,7,1,4,5,3,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:25ClSOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;;s2s6;s6;s7;s6;s1s8;s8;s9s11;s10;s12s14;s3;s9;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000239075 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9ClO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.63389999999987 0 1 AuxInfo=1/0/N:16,15,14,12,10,13,9,8,6,11,7,1,4,5,3,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:25ClSOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;;s2s6;s6;s7;s6;s1s8;s8;s9s11;s10;s12s14;s3;s9;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17247.inp" -scrdir="/scratch/" chk=000239075-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 000239075 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000309 0.000074 0.112729 0.033680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.154806e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.8779713611 194 444 194 66 66 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 0 247.63389999999987 AuxInfo=1/0/N:16,15,14,12,10,13,9,8,6,11,7,1,4,5,3,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:25ClSOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;;s2s6;s6;s7;s6;s1s8;s8;s9s11;s10;s12s14;s3;s9;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.470620 0.000000 6.958499 1.872892 0.000000 7.337777 1.622745 2.821937 0.000000 7.063277 1.620023 2.859765 2.793121 0.000000 4.165050 2.903127 3.401431 3.418205 4.186383 0.000000 4.591516 1.885173 2.792158 2.937319 2.853863 1.431515 0.000000 2.818520 4.231354 4.665149 4.830259 5.303519 1.459181 2.458651 0.000000 4.091588 2.758922 3.677105 4.039551 2.985882 2.495571 1.388901 2.873660 0.000000 5.308256 3.259580 3.470492 3.183336 4.808457 1.433370 2.536235 2.490926 3.820044 0.000000 1.822355 4.650892 5.218034 5.549620 5.328461 2.479577 2.769639 1.435720 2.428277 3.786682 0.000000 3.135674 5.393544 5.646612 5.731710 6.616276 2.490441 3.770022 1.431612 4.305175 2.845081 2.521929 0.000000 2.755384 4.110682 4.849779 5.262983 4.395355 2.884752 2.421177 2.488802 1.424697 4.317798 1.392060 3.805092 0.000000 5.448447 4.653345 4.698400 4.431382 6.201817 2.455408 3.793662 2.846439 4.950691 1.395478 4.281225 2.449116 5.149417 0.000000 4.527432 5.563377 5.661723 5.573901 6.990465 2.851340 4.280551 2.456399 5.149606 2.454512 3.787651 1.394968 4.945183 1.428697 0.000000 8.437176 2.788631 1.478764 3.254432 3.425373 4.772677 4.172412 6.095031 5.028294 4.587095 6.690894 7.001466 6.274081 5.734517 6.852049 0.000000 4.952870 2.817948 3.823315 4.225353 2.421329 3.476815 2.159567 3.968094 1.094532 4.695173 3.426609 5.399531 2.197515 5.917434 6.214542 4.995701 0.000000 6.290114 2.806174 2.971566 2.386482 4.421197 2.187147 2.790046 3.481838 4.175719 1.093161 4.663079 3.938089 4.959930 2.163045 3.446598 3.835898 4.866711 0.000000 2.657909 6.361808 6.618414 6.773332 7.482250 3.477577 4.635643 2.179170 4.931911 3.938847 2.752780 1.093773 4.141442 3.445963 2.167290 8.004391 6.012786 5.031844 0.000000 2.868758 4.946098 5.692654 6.174309 4.935803 3.977228 3.414195 3.474572 2.188777 5.410225 2.163953 4.684695 1.092478 6.214044 5.913578 7.071868 2.536794 6.037806 4.836932 0.000000 6.505489 5.246641 5.161367 4.758385 6.848325 3.446638 4.688943 3.941269 5.928312 2.158502 5.376118 3.434759 6.219588 1.094901 2.187722 5.977101 6.843938 2.488128 4.343937 7.291993 0.000000 5.114449 6.623667 6.646410 6.538287 8.073973 3.946117 5.375379 3.448697 6.218561 3.439426 4.679039 2.161238 5.920289 2.188820 1.094863 7.774571 7.291705 4.342096 2.499362 6.837770 2.512616 0.000000 8.773625 3.719079 2.043995 4.199163 4.412868 5.242988 4.823867 6.467261 5.674633 4.965779 7.110294 7.249650 6.801003 5.950561 7.030624 1.102862 5.720420 4.289207 8.220839 7.597764 6.117585 7.877635 0.000000 8.897003 3.068587 2.142244 3.708696 3.144417 5.447086 4.597925 6.738766 5.217218 5.458285 7.149943 7.774072 6.530698 6.686044 7.753157 1.104640 4.948392 4.738954 8.746489 7.206650 6.995575 8.718646 1.808377 0.000000 8.889538 2.954033 2.143357 2.822339 3.761541 4.955439 4.493584 6.365577 5.515501 4.515717 7.110435 7.175751 6.785295 5.605688 6.859710 1.105588 5.544152 3.581613 8.230771 7.651299 5.692452 7.738375 1.806652 1.817541 0.000000 C11H9ClO3S 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 0 247.63389999999987 AuxInfo=1/0/N:16,15,14,12,10,13,9,8,6,11,7,1,4,5,3,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:25ClSOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;;s2s6;s6;s7;s6;s1s8;s8;s9s11;s10;s12s14;s3;s9;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7224139 0.2800002 0.2220893 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= 7503 NPrTT= 37489 LenC2= 6683 LenP2D= 21562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.17D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1506.63153405523 -1506.28746056801 0.344073487219 -1506.40925123046 -0.121790662452 -1506.38014963436 0.029101596097 -1507.18068454673 -0.800534912366 -1507.08727803924 0.093406507488 -1507.17393846430 -0.086660425063 -1507.19839108579 -0.024452621489 -1507.21119802332 -0.012806937523 -1507.21124110529 -0.000043081970 -1507.21127509768 -0.000033992389 -1507.21127889984 -0.000003802168 -1507.21133650519 -0.000057605351 -1507.21133519839 0.000001306803 -1507.21133681857 -0.000001620182 -1507.21133682645 -0.000000007873 -1507.21133699762 -0.000000171170 -1507.21133700778 -0.000000010167 -1507.21133700948 -0.000000001697 -1507.21133700956 -0.000000000076 -1507.21133700961 -0.000000000050 -1507.21133700957 0.000000000035 -1507.21133701 22 1.501765044341e+03 -6.146651911120e+03 1.840797558409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 939524096 MDV= 760491875 LenX= 760491875 LenY= 760453798 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= 18915 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613047. 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= 18915 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= 1.08D-14 1.28D-09 XBig12= 6.22D+02 1.36D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.08D-14 1.28D-09 XBig12= 2.96D+02 3.70D+00. 75 vectors produced by pass 2 Test12= 1.08D-14 1.28D-09 XBig12= 1.07D+00 1.52D-01. 75 vectors produced by pass 3 Test12= 1.08D-14 1.28D-09 XBig12= 1.14D-03 3.99D-03. 67 vectors produced by pass 4 Test12= 1.08D-14 1.28D-09 XBig12= 2.77D-07 4.47D-05. 16 vectors produced by pass 5 Test12= 1.08D-14 1.28D-09 XBig12= 4.87D-11 5.49D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.28D-09 XBig12= 7.60D-15 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 386 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.345 1.161 196.330 2.996 -0.349 88.765 421.449 5.782 490.608 31.854 -7.845 194.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1405.400S 2018-01-10T20:13:41.000+01:00 -100.72764 -88.31798 -18.80857 -18.78668 -18.78659 -9.99837 -9.98008 -9.96499 -9.96036 -9.95367 -9.95301 -9.94878 -9.93404 -9.93367 -9.93331 -9.93118 -9.20663 -7.90874 -7.03238 -7.01876 -7.01820 -5.92842 -5.92718 -5.92594 -1.00266 -0.92233 -0.90052 -0.84801 -0.80417 -0.78383 -0.73037 -0.71135 -0.69769 -0.65683 -0.61048 -0.59617 -0.59473 -0.54884 -0.50156 -0.49301 -0.48474 -0.46743 -0.44542 -0.43542 -0.42087 -0.41315 -0.40890 -0.40172 -0.39830 -0.39063 -0.38943 -0.37440 -0.34591 -0.33848 -0.33647 -0.33387 -0.31987 -0.29152 -0.27374 -0.27074 -0.26761 -0.26492 -0.25848 -0.25708 -0.24262 -0.22788 -0.12584 -0.10932 -0.07741 -0.06707 -0.03742 -0.03253 -0.00732 0.00387 0.01898 0.05682 0.09026 0.10597 0.10913 0.11242 0.11694 0.12802 0.14057 0.14790 0.16609 0.17466 0.18025 0.19050 0.19327 0.21157 0.22184 0.22924 0.23759 0.24051 0.24374 0.24755 0.27259 0.29143 0.29550 0.29759 0.30374 0.32516 0.32750 0.32909 0.33428 0.33861 0.35764 0.36286 0.36726 0.37175 0.37930 0.39247 0.39505 0.40020 0.41542 0.42030 0.42992 0.43555 0.46882 0.47566 0.49612 0.52765 0.54412 0.55169 0.56868 0.57818 0.57908 0.58874 0.60497 0.62044 0.63792 0.65890 0.66220 0.67641 0.68118 0.69190 0.73086 0.74437 0.75584 0.76775 0.78291 0.80083 0.83076 0.84174 0.86179 0.86830 0.87573 0.92231 0.92773 0.94826 0.96448 0.97362 0.98694 1.00374 1.01550 1.03937 1.06847 1.08558 1.12852 1.14109 1.15249 1.18912 1.20423 1.23611 1.29786 1.36718 1.40598 1.44252 1.47675 1.63512 5.03707 5.10539 5.13915 5.85620 5.89120 5.91388 7.35411 8.82605 22.22018 22.44602 22.48491 22.54582 22.55429 22.56184 22.63408 22.66194 22.68162 22.73688 22.76087 41.39169 41.41279 41.46755 191.59573 217.73187 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 S O O O C C C C C C C C C C C H H H H H H H H H -0.022484 0.959866 -0.389319 -0.507579 -0.506692 0.484780 -0.274151 0.524127 -0.276523 -0.372490 -0.364391 -0.388842 -0.244724 -0.245932 -0.228001 -0.484105 0.302477 0.282980 0.265036 0.272506 0.239403 0.239086 0.247820 0.243427 0.243725 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S O O O C C C C C C C C C C C -0.022484 0.959866 -0.389319 -0.507579 -0.506692 0.484780 -0.274151 0.524127 0.025954 -0.089510 -0.364391 -0.123806 0.027782 -0.006529 0.011085 0.250867 0.00000 7.58293157e-01 7.81648108e-01 8.35153271e-01 2.23344843e+02 1.16106631e+00 1.96330243e+02 2.99582464e+00 -3.49285788e-01 8.87648065e+01 -7.6293 -1.6506 0.0006 0.0009 0.0027 7.8048 19.3816 36.6000 57.2697 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 18.9413 36.5653 57.2446 110.6194 118.2809 121.5608 147.1201 182.6379 198.3931 207.3899 224.3629 232.0787 300.4095 331.3536 354.0726 390.6945 407.6067 465.6430 467.7254 477.3846 505.5630 530.4198 557.9940 581.8266 629.7239 658.5789 777.9510 780.9076 790.5375 820.5002 841.5284 849.9962 888.6466 920.4248 940.5366 951.9733 963.0417 972.3757 1001.7367 1034.9346 1106.5634 1109.9435 1116.5314 1132.4320 1176.1921 1185.5481 1209.3229 1277.8837 1357.1706 1367.5213 1405.1816 1405.9724 1427.2987 1440.1967 1440.7769 1473.5349 1501.1214 1566.5981 1591.4657 1628.7541 2975.8080 3083.1749 3104.6608 3141.7218 3155.7546 3157.2095 3169.7197 3178.1355 3183.6904 3.0418 8.7976 6.1807 5.4017 3.8026 1.1696 6.6637 4.5999 9.7276 7.2110 5.8412 11.2715 10.1232 7.1870 8.9598 8.9088 3.2828 6.6502 3.7151 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