Gaussian 09 GINC-KIMIK2023 CBGUSER 000236563 EM64L-G09RevD.01 16-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 242.14569999999992 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,10,9,8,6,7,4,5,3,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1,14.1,16.3/rA:21S3OO1O1O1O1O1NNNC3C3C3C3C3C3HHHHH/rB:s1;s1;;;;;s4s5;s6s7;s2;s1;s8s11;s9;s12s13;s11;s13s15;s14;s15;s16;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20708.inp" -scrdir="/scratch/" chk=000236563.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 000236563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 1 1 2 4 5 6 7 8 9 10 10 11 11 12 13 13 14 15 15 16 2 3 11 10 8 8 9 9 12 13 20 21 12 15 14 14 16 17 16 18 19 1.7574 1.4558 1.8397 1.4166 1.2132 1.2279 1.2174 1.2171 1.4815 1.4874 1.021 1.0217 1.3983 1.3881 1.3996 1.4021 1.4043 1.1018 1.4009 1.0999 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 4 4 5 6 6 7 2 2 20 1 1 12 8 8 11 9 9 14 12 12 13 11 11 16 13 13 15 1 1 1 2 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 3 11 11 10 5 12 12 7 13 13 20 21 21 12 15 15 11 14 14 14 16 16 13 17 17 16 18 18 15 19 19 108.0304 87.574 104.2748 103.7039 125.585 118.7519 115.6605 125.736 117.097 117.167 103.7487 104.054 107.5546 119.3291 120.2629 120.3885 118.6375 120.1017 121.26 119.0413 119.2843 121.6743 117.6527 121.3266 121.0207 119.6925 120.0126 120.2948 119.327 119.7766 120.8963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 11 2 2 3 3 1 1 4 4 5 5 6 6 7 7 2 1 1 15 15 1 1 12 12 8 8 11 11 9 9 16 16 9 9 14 14 11 11 18 18 1 1 1 1 1 1 2 2 8 8 8 8 9 9 9 9 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 2 2 11 11 11 11 10 10 12 12 12 12 13 13 13 13 20 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 10 10 12 15 12 15 20 21 11 14 11 14 14 16 14 16 21 8 14 8 14 16 18 16 18 13 17 13 17 12 17 12 17 15 19 15 19 13 19 13 19 87.5677 -168.2062 88.5692 -93.0323 -163.4385 14.9601 126.8318 -120.7513 -176.2786 4.0405 4.2741 -175.4069 -179.7656 0.2292 0.2566 -179.7485 109.8533 -0.4126 179.2646 -178.809 0.8681 -179.0762 0.8353 -0.6947 179.2167 179.194 -0.7968 -0.4785 179.5307 179.9312 -0.078 -0.0635 179.9273 -179.7731 0.1029 0.2216 -179.9024 0.1594 -179.7152 -179.7518 0.3737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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 21 21 21 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= 6105 NPrTT= 31725 LenC2= 5405 LenP2D= 17999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.20D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00536 0.00778 0.00922 0.01291 0.01564 0.01656 0.01771 0.02050 0.02059 0.02081 0.02133 0.02181 0.02539 0.05097 0.05922 0.08780 0.09889 0.10244 0.14439 0.15297 0.15970 0.16036 0.16112 0.16489 0.18207 0.20338 0.21818 0.23398 0.24072 0.24841 0.25007 0.25023 0.25289 0.25648 0.27530 0.28710 0.32186 0.33690 0.33808 0.34034 0.34991 0.40446 0.42884 0.43333 0.44133 0.44518 0.45431 0.46755 0.47813 0.54333 0.61239 0.66318 0.87688 0.93353 0.96615 0.98399 RFO step: Lambda=-3.61134748D-07. 1 2 0.00038654 0.00000030 0.00000066 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 4.33274 3.12018 3.56192 2.52795 2.42926 2.45566 2.43737 2.43663 2.79067 2.80990 1.94278 1.94103 2.67985 2.66540 2.66455 2.65389 2.67216 2.06579 2.65524 2.07472 2.06575 1.92741 1.51355 1.77641 2.01039 2.15889 2.07667 2.04763 2.17549 2.05114 2.05655 2.05511 2.07084 2.09945 2.19057 2.01151 2.08105 2.11939 2.04691 2.11688 2.06900 2.08135 2.13283 2.05776 2.10829 2.11714 2.10463 2.04850 2.13000 2.07321 2.08362 2.12636 2.09092 -2.42330 1.16592 -1.96341 3.08922 -0.04012 1.29182 -1.49255 -3.07917 0.05806 0.06166 -3.08429 -3.14145 -0.00193 0.00001 3.13953 -2.77828 0.00329 -3.13376 3.13219 -0.00487 3.13503 0.00359 0.00487 -3.12657 -3.13713 0.00185 0.00010 3.13909 -3.13890 0.00531 0.00483 -3.13414 3.13890 -0.00455 -0.00484 3.13489 -0.00015 -3.13984 3.13080 -0.00888 0.00008 0.00022 -0.00016 0.00001 -0.00004 -0.00024 -0.00001 -0.00004 0.00011 0.00003 -0.00002 -0.00003 0.00002 0.00003 -0.00008 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00007 -0.00002 -0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00006 0.00009 -0.00002 -0.00007 0.00002 -0.00009 0.00007 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00005 -0.00004 0.00003 0.00003 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00013 0.00004 -0.00050 -0.00011 -0.00001 -0.00009 -0.00004 -0.00005 0.00030 0.00018 -0.00004 -0.00005 0.00009 0.00008 0.00000 0.00000 -0.00003 -0.00005 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00015 -0.00026 0.00015 0.00001 -0.00015 0.00006 -0.00002 -0.00004 0.00001 -0.00003 0.00009 -0.00002 0.00015 -0.00014 -0.00006 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00004 0.00012 -0.00003 -0.00009 -0.00006 0.00006 0.00000 -0.00030 -0.00014 -0.00016 0.00009 -0.00016 0.00009 0.00059 0.00037 0.00065 0.00069 0.00048 0.00052 -0.00017 -0.00018 0.00007 0.00007 -0.00020 0.00023 0.00019 -0.00002 -0.00006 -0.00010 -0.00006 0.00012 0.00017 -0.00008 -0.00014 -0.00004 -0.00011 0.00008 0.00015 0.00009 0.00015 -0.00002 0.00000 -0.00003 -0.00001 -0.00008 -0.00010 -0.00012 -0.00015 0.00079 0.00051 -0.00056 -0.00002 -0.00001 -0.00017 0.00002 0.00001 0.00017 0.00000 -0.00005 -0.00005 0.00000 0.00005 -0.00014 0.00002 -0.00006 0.00004 -0.00004 0.00001 0.00002 0.00030 0.00017 -0.00031 -0.00029 -0.00018 0.00000 0.00018 -0.00001 -0.00001 0.00002 0.00021 0.00012 0.00059 0.00014 0.00006 -0.00020 -0.00008 -0.00017 0.00025 -0.00005 0.00000 0.00004 -0.00015 0.00011 0.00004 0.00004 -0.00002 -0.00002 0.00001 0.00005 -0.00006 0.00042 0.00015 0.00031 -0.00013 0.00065 0.00021 0.00040 -0.00246 -0.00044 -0.00027 -0.00034 -0.00017 -0.00008 0.00002 -0.00019 -0.00009 -0.00280 -0.00002 -0.00020 0.00044 0.00026 0.00022 0.00022 -0.00019 -0.00019 -0.00031 -0.00023 -0.00014 -0.00007 0.00006 -0.00002 -0.00005 -0.00012 0.00000 0.00008 0.00011 0.00019 0.00001 -0.00007 0.00001 -0.00008 0.00092 0.00055 -0.00105 -0.00012 -0.00002 -0.00026 -0.00002 -0.00004 0.00046 0.00018 -0.00009 -0.00011 0.00009 0.00014 -0.00014 0.00002 -0.00008 -0.00001 -0.00001 0.00000 -0.00001 0.00030 0.00017 -0.00016 -0.00055 -0.00003 0.00000 0.00003 0.00005 -0.00003 -0.00002 0.00022 0.00008 0.00068 0.00013 0.00021 -0.00034 -0.00014 -0.00014 0.00027 -0.00003 -0.00002 0.00005 -0.00011 0.00011 0.00000 0.00017 -0.00005 -0.00012 -0.00005 0.00011 -0.00007 0.00012 0.00001 0.00015 -0.00004 0.00049 0.00029 0.00099 -0.00209 0.00021 0.00042 0.00014 0.00035 -0.00025 -0.00016 -0.00012 -0.00003 -0.00300 0.00021 -0.00001 0.00041 0.00020 0.00011 0.00016 -0.00007 -0.00002 -0.00039 -0.00038 -0.00018 -0.00017 0.00014 0.00013 0.00004 0.00003 -0.00002 0.00009 0.00008 0.00018 -0.00006 -0.00017 -0.00012 -0.00022 4.33366 3.12073 3.56087 2.52783 2.42925 2.45540 2.43736 2.43659 2.79113 2.81008 1.94269 1.94092 2.67994 2.66554 2.66441 2.65392 2.67208 2.06579 2.65523 2.07472 2.06575 1.92771 1.51372 1.77624 2.00985 2.15885 2.07667 2.04766 2.17554 2.05111 2.05653 2.05533 2.07092 2.10013 2.19069 2.01172 2.08071 2.11926 2.04677 2.11715 2.06897 2.08134 2.13288 2.05765 2.10839 2.11714 2.10480 2.04845 2.12989 2.07316 2.08374 2.12629 2.09104 -2.42329 1.16608 -1.96345 3.08971 -0.03982 1.29281 -1.49464 -3.07896 0.05847 0.06180 -3.08394 3.14148 -0.00209 -0.00011 3.13950 -2.78128 0.00350 -3.13377 3.13260 -0.00467 3.13514 0.00375 0.00479 -3.12659 -3.13752 0.00147 -0.00008 3.13891 -3.13876 0.00544 0.00487 -3.13411 3.13889 -0.00446 -0.00476 3.13508 -0.00021 -3.14001 3.13069 -0.00911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000049 0.001760 0.000387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.986861e-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 1 1 1 2 4 5 6 7 8 9 10 10 11 11 12 13 13 14 15 15 16 2 3 11 10 8 8 9 9 12 13 20 21 12 15 14 14 16 17 16 18 19 2.2928 1.6511 1.8849 1.3377 1.2855 1.2995 1.2898 1.2894 1.4768 1.4869 1.0281 1.0271 1.4181 1.4105 1.41 1.4044 1.414 1.0932 1.4051 1.0979 1.0931 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 4 4 5 6 6 7 2 2 20 1 1 12 8 8 11 9 9 14 12 12 13 11 11 16 13 13 15 1 1 1 2 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 3 11 11 10 5 12 12 7 13 13 20 21 21 12 15 15 11 14 14 14 16 16 13 17 17 16 18 18 15 19 19 110.4324 86.7201 101.7806 115.1871 123.6951 118.9846 117.3203 124.6466 117.5217 117.8316 117.7493 118.6503 120.2895 125.5102 115.2508 119.2353 121.4323 117.2791 121.2881 118.5452 119.2528 122.2019 117.901 120.7959 121.303 120.5866 117.3705 122.0402 118.7859 119.3828 121.8312 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 11 2 2 3 3 1 1 4 4 5 5 6 6 7 7 2 1 1 15 15 1 1 12 12 8 8 11 11 9 9 16 16 9 9 14 14 11 11 18 1 1 1 1 1 1 2 2 8 8 8 8 9 9 9 9 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 2 2 11 11 11 11 10 10 12 12 12 12 13 13 13 13 20 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 10 10 12 15 12 15 20 21 11 14 11 14 14 16 14 16 21 8 14 8 14 16 18 16 18 13 17 13 17 12 17 12 17 15 19 15 19 13 19 13 119.8007 -138.8448 66.8025 -112.4953 176.9994 -2.2984 74.0156 -85.517 -176.4236 3.3265 3.5329 -176.717 180.0079 -0.1109 0.0007 179.8819 -159.1836 0.1888 -179.5514 179.461 -0.2792 179.6237 0.2056 0.2787 -179.1393 -179.7446 0.1058 0.0059 179.8563 -179.846 0.3044 0.2765 -179.5731 179.846 -0.2605 -0.2773 179.6162 -0.0086 -179.8994 179.3818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.14569999999992 AuxInfo=1/0/N:16,15,14,13,12,11,10,9,8,6,7,4,5,3,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1,14.1,16.3/rA:21S3OO1O1O1O1O1NNNC3C3C3C3C3C3HHHHH/rB:s1;s1;;;;;s4s5;s6s7;s2;s1;s8s11;s9;s12s13;s11;s13s15;s14;s15;s16;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.757395 0.000000 1.455786 2.606052 0.000000 4.232067 4.479646 5.596329 0.000000 2.398647 2.964929 3.811009 2.171043 0.000000 6.744737 6.923733 7.041748 6.287929 7.003950 0.000000 6.746813 6.906161 7.448426 4.934192 6.242214 2.166629 0.000000 3.024700 3.424716 4.383801 1.213212 1.227916 6.040790 5.085450 0.000000 6.103098 6.294529 6.623314 5.128685 6.029403 1.217428 1.217102 4.987252 0.000000 2.504968 1.416629 3.180986 5.228983 3.471665 8.338641 8.243763 4.254293 7.685734 0.000000 1.839670 2.489804 2.612360 3.567047 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0.23171 0.20935 -0.14302 -0.18423 0.24424 0.31129 0.26168 -0.19233 -0.22275 -0.05773 0.04040 0.08717 -0.05112 0.16596 -0.17354 -0.08952 0.20904 -0.65030 -1.71825 -0.66136 0.22381 -0.23316 -0.21437 -0.19436 0.01564 -0.26030 0.25537 -0.11914 0.37448 -0.14181 -0.00124 -0.04825 -0.02625 -0.04355 -0.02423 -0.16564 -0.07514 -0.09356 -0.08157 -0.00209 -0.05310 0.10610 -0.05173 -0.00300 -0.00159 0.00645 0.00817 0.00938 0.00427 -0.00040 0.01219 -0.12810 -0.01085 -0.00018 0.00288 -0.01543 0.01354 -0.00648 -0.01013 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 0.74134 1.22684 0.98378 0.99919 1.19293 0.75754 1.79518 1.80255 1.79196 0.21020 0.20840 0.21102 0.67562 0.76815 0.62375 0.39974 0.27155 0.32679 1.13265 0.85902 0.96509 0.96895 0.95891 1.34192 1.03651 0.27108 0.54190 0.35288 1.13254 0.85906 0.96021 1.02132 1.21788 1.07661 1.10421 0.47182 0.33488 0.42339 1.13262 0.85888 0.98594 0.90853 1.28120 1.03527 1.02728 0.36713 0.22146 0.32694 1.13263 0.85886 0.98312 0.92402 0.93976 1.35560 1.05328 0.16496 0.40543 0.35450 1.13261 0.85891 0.98434 0.90629 1.26566 1.02938 1.05168 0.36012 0.22637 0.34935 1.13261 0.85891 0.98442 0.90688 1.30344 1.00719 1.03610 0.38254 0.21133 0.33941 1.15949 0.83049 0.90071 0.56611 0.98815 1.01189 0.98509 0.10021 0.14973 0.27052 1.15949 0.83052 0.90137 0.55401 1.02863 0.97055 0.98781 0.19265 0.05424 0.28337 1.15966 0.83067 0.88261 0.80937 0.80466 1.00614 1.15422 0.14568 0.20112 0.45474 1.17434 0.81375 0.73986 0.65460 0.91041 0.93033 0.77431 0.00088 0.20085 0.23324 1.17433 0.81381 0.76316 0.36919 0.90574 0.83758 0.85345 -0.30028 -0.09902 0.19506 1.17438 0.81393 0.77097 0.36460 0.79120 0.95414 0.83788 -0.04232 -0.29043 0.20912 1.17435 0.81396 0.75473 0.59814 0.91822 0.96535 0.74242 0.17354 0.16496 0.18307 1.17435 0.81402 0.75482 0.55010 0.91748 0.95706 0.75250 -0.12066 0.12672 0.19032 1.17440 0.81400 0.75934 0.57402 0.93671 0.94349 0.72999 0.12157 0.12530 0.19626 0.49337 0.17488 0.50137 0.20274 0.50227 0.19754 0.50715 0.18522 0.50657 0.18313 1.0580 1.2363 -1.8946 2.4975 -115.1720 -104.7860 -92.6679 -0.9905 -15.6687 -4.2855 -10.9633 -0.5774 11.5407 -0.9905 -15.6687 -4.2855 33.8007 -1.4830 -19.1164 -36.4642 -17.4339 -52.8437 -6.6423 -18.2744 -6.5692 -16.0377 -4087.5937 -1209.4844 -302.4039 56.5910 -314.4295 -13.4289 -81.2444 -75.1485 -70.9392 -876.4669 -560.1061 -248.8190 -89.4122 -54.6832 -16.6240 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.14569999999992 AuxInfo=1/0/N:16,15,14,13,12,11,9,8,6,7,4,5,3,1;10,2/E:(9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1,13.1;2.1/rA:21SO1O1O1O1O1O1NNNC3C3C3C3C3C3HHHHH/rB:;s1;;;;;s4s5;s6s7;s2;s1;s8s11;s9;s12s13;s11;s13s15;s14;s15;s16;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292786 0.000000 1.651126 3.259794 0.000000 4.577763 4.337067 6.084536 0.000000 2.742355 2.860539 4.387633 2.279184 0.000000 6.835678 7.272588 6.994644 6.305700 7.156604 0.000000 6.894954 7.042815 7.564460 4.833805 6.309948 2.284103 0.000000 3.294502 3.322233 4.809360 1.285511 1.299480 6.084313 5.054218 0.000000 6.170960 6.501251 6.617276 5.061973 6.098097 1.289801 1.289408 4.950456 0.000000 3.107572 1.337735 4.188606 4.627148 2.998690 8.484470 8.037996 3.777368 7.626912 0.000000 1.884887 2.883600 2.747693 3.675026 2.814196 5.018325 5.024375 2.525091 4.290759 4.002855 0.000000 2.944323 3.336707 4.116793 2.381842 2.372968 4.787049 4.170659 1.476757 3.770054 4.246394 1.418114 0.000000 4.684703 5.130359 5.202254 4.153207 4.782439 2.376337 2.379872 3.748436 1.486934 6.275448 2.803828 2.411158 0.000000 4.246766 4.503126 5.188965 2.749809 3.631483 3.638287 2.761590 2.465293 2.485753 5.462764 2.464978 1.410019 1.404379 0.000000 2.794714 3.827458 2.844727 4.821269 4.222903 4.179705 4.805774 3.805514 3.785715 5.088874 1.410469 2.440136 2.426382 2.839388 0.000000 4.132244 4.872648 4.228188 5.026199 5.043854 2.775382 3.655638 4.294533 2.503084 6.139622 2.445525 2.818186 1.414048 2.467460 1.405094 0.000000 5.125764 5.169906 6.202945 2.413363 3.962670 3.987794 2.442756 2.672763 2.708577 5.970120 3.456852 2.182087 2.182338 1.093171 3.932552 3.459744 0.000000 2.815510 4.056391 2.222904 5.779419 4.860170 4.873601 5.797739 4.671494 4.693431 5.313061 2.149106 3.419861 3.439375 3.936546 1.097894 2.194641 5.029642 0.000000 4.981166 5.749559 4.773110 6.086809 6.121324 2.430856 3.978331 5.386922 2.699120 7.054732 3.446556 3.910936 2.170563 3.444822 2.188486 1.093149 4.346032 2.564103 0.000000 3.448056 2.031541 4.788406 4.029950 2.465394 8.652678 7.951883 3.341255 7.682684 1.028076 4.197992 4.151432 6.363513 5.363939 5.445470 6.421114 5.720018 5.815840 7.412915 0.000000 3.563475 2.040141 4.367186 5.629820 3.871800 9.312484 8.993969 4.753910 8.519756 1.027147 4.754611 5.172331 7.147183 6.414534 5.740113 6.877737 6.970042 5.794259 7.732090 1.782465 0.000000 0.7742461 0.2951721 0.2349132 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= 171 171 171 171 171 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 6105 NPrTT= 31725 LenC2= 5373 LenP2D= 17764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.63D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1243.20733028969 -1243.27338939879 -0.066059109103 -1240.72296724041 2.550422158377 -1243.39243921057 -2.669471970153 -1243.40016759624 -0.007728385669 -1243.72635138370 -0.326183787462 -1243.73760671541 -0.011255331714 -1243.78993674244 -0.052330027026 -1243.84129885455 -0.051362112111 -1243.84261886650 -0.001320011957 -1243.84410010578 -0.001481239279 -1243.84422160153 -0.000121495746 -1243.84421205371 0.000009547819 -1243.84422545538 -0.000013401672 -1243.84424630842 -0.000020853039 -1243.84430539363 -0.000059085205 -1243.84433011429 -0.000024720669 -1243.84433232846 -0.000002214163 -1243.84431642905 0.000015899410 -1243.84431625926 0.000000169786 -1243.84431634283 -0.000000083568 -1243.84431662107 -0.000000278246 -1243.84431670211 -0.000000081033 -1243.84431670509 -0.000000002987 -1243.84431670569 -0.000000000594 -1243.84431670572 -0.000000000035 -1243.84431670575 -0.000000000027 -1243.84431670578 -0.000000000027 -1243.84431671 28 1.241519185000e+03 -5.453071746152e+03 1.706052693716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.16236305e-01 4.86387415e-01 -7.45403382e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 0.000455821 -0.133474869 0.000327096 -0.031717135 0.008842044 -0.038808609 0.027272224 0.165111382 0.076546776 -0.045625492 -0.082712139 -0.024146298 0.078784408 -0.009533305 0.012606662 -0.046978224 0.084642540 0.007218322 -0.038328434 -0.087694224 -0.019260199 -0.038572439 0.052871580 0.002074610 0.069899054 0.001627778 0.009891086 0.031389721 -0.001220418 -0.021111549 -0.015236243 -0.012673070 -0.002423098 -0.012009294 0.008324077 -0.001673176 0.012829916 0.000436255 0.001527890 -0.006783001 -0.012378062 -0.002244646 0.001076161 0.014297798 0.002468184 -0.007784371 0.009174621 0.000379848 0.002339658 0.004296359 0.001149865 0.001255739 -0.003562809 0.000546859 0.000699485 -0.003541985 -0.000740516 0.006851436 -0.013029175 -0.004385516 0.010181009 0.010195622 0.000056408 0.165111382 0.040184868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1243.93992200303 -1243.93995009739 -0.000028094369 -1243.93993347950 0.000016617897 -1243.93994491050 -0.000011431001 -1243.93994839776 -0.000003487258 -1243.93995043483 -0.000002037075 -1243.93995172427 -0.000001289443 -1243.93995176149 -0.000000037214 -1243.93995176538 -0.000000003894 -1243.93995176582 -0.000000000437 -1243.93995176589 -0.000000000074 -1243.93995176589 -0.000000000001 -1243.93995176591 -0.000000000018 -1243.93995177 13 1.239443242046e+03 -5.358383719222e+03 1.660695204796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -88.208750 -18.842902 -18.836498 -18.835808 -18.823697 -18.823525 -18.780440 -14.246167 -14.234691 -14.103983 -10.021102 -10.011136 -9.997512 -9.980453 -9.975357 -9.965356 -7.804727 -5.826194 -5.821452 -5.818760 -1.145196 -1.133665 -1.028856 -0.989642 -0.978985 -0.925633 -0.864790 -0.796907 -0.767202 -0.745626 -0.698748 -0.690907 -0.633446 -0.599535 -0.561292 -0.540658 -0.525974 -0.504564 -0.500428 -0.496909 -0.492170 -0.478118 -0.469766 -0.463138 -0.451469 -0.442907 -0.402012 -0.394656 -0.392593 -0.375428 -0.354177 -0.330912 -0.305025 -0.300030 -0.294407 -0.291610 -0.287452 -0.279609 -0.275720 -0.264102 -0.261226 -0.242993 -0.213587 -0.179522 -0.165711 -0.150424 -0.087935 -0.071239 -0.040624 -0.031774 0.015054 0.027368 0.050040 0.053772 0.083825 0.097107 0.103161 0.120517 0.122705 0.132690 0.135493 0.163422 0.173764 0.191197 0.208014 0.223081 0.238137 0.256267 0.273662 0.283000 0.288536 0.293184 0.300462 0.327814 0.339070 0.340122 0.348278 0.350766 0.356428 0.371628 0.379040 0.396215 0.419154 0.428647 0.441648 0.452714 0.469473 0.471021 0.485261 0.507668 0.516551 0.533036 0.536335 0.546012 0.564157 0.564885 0.572758 0.600182 0.611611 0.626492 0.636219 0.654271 0.663466 0.670267 0.674821 0.689750 0.699408 0.714914 0.732376 0.756796 0.768330 0.780536 0.804186 0.810910 0.849943 0.855768 0.879098 0.893169 0.934572 0.961027 0.966720 0.974264 0.988232 1.009630 1.045783 1.073251 1.100626 1.197902 1.254531 1.314339 1.366974 1.381019 1.437027 1.516560 1.538428 1.555442 1.708904 1.749400 5.052889 5.075249 5.156172 7.394749 22.202646 22.501513 22.525309 22.608190 22.638863 22.721589 31.252640 31.302446 31.331587 41.364004 41.413887 41.417544 41.427583 41.516820 41.541502 191.633101 121.096410 29.120142 29.116488 29.116757 29.116634 29.116706 29.119752 22.046590 22.046724 22.049273 15.953963 15.954187 15.953802 15.952760 15.954123 15.953925 18.399751 17.462109 17.469326 17.474123 2.495050 2.499125 2.545690 2.816515 2.817532 2.650730 1.652133 1.926819 1.833089 2.314757 2.198978 2.052640 2.473663 1.674463 2.296118 1.495604 2.384454 1.692411 1.936858 1.774992 1.720738 2.076675 2.316815 2.276775 2.281540 1.319729 1.890867 1.915161 1.276513 1.635154 2.133119 1.971537 2.393507 1.492627 2.383191 1.970700 2.003918 2.414547 2.507260 2.458810 2.590903 2.336767 2.349602 2.425849 2.514957 2.685562 1.726406 2.068691 2.708595 2.770931 1.983751 2.992605 2.008863 3.467799 2.291173 1.799685 1.611204 2.321623 2.087701 2.293633 2.158910 2.654760 2.026979 1.846401 2.754147 1.398648 1.968249 1.259272 2.149955 1.389692 1.753469 1.554467 1.910425 1.813979 1.872287 1.902109 2.901410 1.957626 2.210431 1.812351 2.181617 1.968591 2.459092 2.407540 2.222981 2.020814 2.424689 1.781151 2.179174 2.269923 2.574356 2.673765 2.403302 2.907496 2.416534 2.806152 2.396953 2.040690 2.399386 2.732489 2.597307 2.592694 2.569725 2.561760 2.414005 2.499259 2.613351 2.361112 2.527328 2.672128 2.568858 2.498889 2.589803 2.436626 2.454175 2.671563 2.816500 2.705033 2.889191 2.949523 3.005872 2.632765 3.322958 3.035124 3.096556 3.055708 3.170542 2.774668 2.718536 3.766874 3.727312 3.970595 4.383047 4.798997 4.886713 4.771470 5.353280 5.379385 13.826513 13.855769 13.889438 29.720665 57.408855 57.411061 57.405820 57.399105 57.398185 57.385196 80.080024 80.066809 80.066989 105.854882 105.852134 105.851794 105.851069 105.838885 105.837415 495.305344 1.239443242046D+03 PT3641.500S 2017-12-16T01:16:38.000+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 S O O O O O O N N N C C C C C C H H H H H 1.013487 -0.428908 -0.601923 -0.145247 -0.172155 -0.164702 -0.162827 0.037599 0.037356 -0.448872 -0.432564 0.486987 0.416517 -0.488736 -0.116704 -0.375073 0.331754 0.295892 0.300190 0.307635 0.310296 0.00000 -18.82353 -18.78044 -14.24617 -14.23469 -14.10398 -10.02110 -10.01114 -9.99751 -9.98045 -9.97536 -9.96536 -7.80473 -5.82619 -5.82145 -5.81876 -1.14520 -1.13366 -1.02886 -0.98964 -0.97898 -0.92563 -0.86479 -0.79691 -0.76720 -0.74563 -0.69875 -0.69091 -0.63345 -0.59954 -0.56129 -0.54066 -0.52597 -0.50456 -0.50043 -0.49691 -0.49217 -0.47812 -0.46977 -0.46314 -0.45147 -0.44291 -0.40201 -0.39466 -0.39259 -0.37543 -0.35418 -0.33091 -0.30503 -0.30003 -0.29441 -0.29161 -0.28745 -0.27961 -0.27572 -0.26410 -0.26123 -0.24299 -0.21359 -0.17952 -0.16571 -0.15042 -0.08793 -0.07124 -0.04062 -0.03177 0.01505 0.02737 0.05004 0.05377 0.08382 0.09711 0.10316 0.12052 0.12270 0.13269 0.13549 0.16342 0.17376 0.19120 0.20801 0.22308 0.23814 0.25627 0.27366 0.28300 0.28854 0.29318 0.30046 0.32781 0.33907 0.34012 0.34828 0.35077 0.35643 0.37163 0.37904 0.39622 0.41915 0.42865 0.44165 0.45271 0.46947 0.47102 0.48526 0.50767 0.51655 0.53304 0.53634 0.54601 0.56416 0.56489 0.57276 0.60018 0.61161 0.62649 0.63622 0.65427 0.66347 0.67027 0.67482 0.68975 0.69941 0.71491 0.73238 0.75680 0.76833 0.78054 0.80419 0.81091 0.84994 0.85577 0.87910 0.89317 0.93457 0.96103 0.96672 0.97426 0.98823 1.00963 1.04578 1.07325 1.10063 1.19790 1.25453 1.31434 1.36697 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 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 1 S 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0.89231 1.09769 0.52078 0.32823 0.46921 1.13278 0.85879 0.99427 0.93253 1.27897 0.99333 1.00951 0.39290 0.25084 0.33243 1.13274 0.85886 0.98587 0.94118 0.89183 1.32312 1.07728 0.19632 0.44125 0.38448 1.13277 0.85880 0.99343 0.93028 1.20679 1.02053 1.05457 0.35842 0.26880 0.36604 1.13278 0.85880 0.99359 0.93063 1.32019 0.94481 1.01692 0.41983 0.22668 0.34450 1.15966 0.83045 0.89438 0.64987 0.96209 0.98410 0.96356 0.10810 0.15389 0.27281 1.15966 0.83047 0.89476 0.64322 0.99979 0.94646 0.96442 0.17813 0.07451 0.28622 1.15928 0.83137 0.85769 0.69741 0.92721 0.98704 1.13107 0.13966 0.20099 0.42881 1.17446 0.81384 0.74125 0.70224 0.87268 0.90684 0.77745 0.03384 0.19402 0.23439 1.17436 0.81389 0.76318 0.37680 0.88832 0.83189 0.85971 -0.27288 -0.12944 0.15680 1.17440 0.81396 0.76980 0.36635 0.78309 0.94435 0.84690 -0.07658 -0.23613 0.17715 1.17436 0.81395 0.75692 0.60192 0.90738 0.95606 0.75781 0.16248 0.16572 0.18339 1.17437 0.81404 0.75559 0.55937 0.90799 0.94515 0.76316 -0.16265 0.13938 0.20331 1.17441 0.81400 0.76046 0.57505 0.94284 0.92103 0.73925 0.13581 0.12333 0.18807 0.49532 0.16680 0.49774 0.18773 0.50361 0.19475 0.48710 0.17078 0.49224 0.17943 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O O N N N C C C C C C H H H H H 0.694232 -0.224695 -0.557682 -0.176340 -0.232933 -0.190428 -0.188723 0.021094 0.022363 -0.360534 -0.450995 0.537366 0.436701 -0.479988 -0.099696 -0.374246 0.337884 0.314534 0.301638 0.342125 0.328324 0.00000 1.70992120e+00 -7.87306132e-02 -2.28377506e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3462 -0.2001 -0.5805 4.3893 -97.8295 -110.2782 -97.3243 -7.0472 -12.9273 -3.0835 3.9812 -8.4675 4.4863 -7.0472 -12.9273 -3.0835 166.5510 -59.9599 0.7176 -52.7855 -39.6860 -43.7168 -17.8132 -29.4108 -1.8131 -7.2345 -3517.1436 -1341.2470 -473.6019 -37.0459 -288.6663 -128.5373 -207.4792 19.4775 -171.7219 -921.9239 -633.7449 -296.4382 -93.8308 -40.7812 -45.7881 0 -1243.9399518 3.46E-9 8.888E-5 2.9599297,-6.2954072,3.3354775,-5.2394451,-9.6111253,-2.2924807 C01 [X(C6H5N3O6S1)] 1.7099212 -0.0787306 -0.2283775 @ -0.000108687 -0.000240958 -0.000017376 -0.000015754 0.000026638 -0.000098908 -0.000044002 0.000214262 0.000050236 0.000016447 0.000033448 0.000020462 -0.000227740 -0.000056472 -0.000040362 0.000010831 -0.000010186 0.000003787 0.000017217 0.000025114 0.000023731 0.000268803 -0.000076009 0.000052120 -0.000053437 -0.000030214 -0.000011675 0.000106916 -0.000069617 0.000041013 0.000289456 0.000017336 -0.000000081 -0.000231992 0.000168080 0.000021792 0.000066874 0.000061218 0.000032482 0.000088999 -0.000087659 -0.000006660 -0.000045249 -0.000015368 0.000000684 -0.000030230 -0.000020221 -0.000022140 -0.000009024 -0.000006317 0.000002233 -0.000004139 0.000015629 -0.000014429 0.000006534 0.000009843 0.000004388 -0.000047801 0.000016830 -0.000009832 -0.000054020 0.000024623 -0.000031466 242.14569999999992 AuxInfo=1/0/N:16,15,14,13,12,11,9,8,6,7,4,5,3,1;10,2/E:(9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1,13.1;2.1/rA:21SO1O1O1O1O1O1NNNC3C3C3C3C3C3HHHHH/rB:;s1;;;;;s4s5;s6s7;s2;s1;s8s11;s9;s12s13;s11;s13s15;s14;s15;s16;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000236563 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H5N3O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.14569999999992 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,9,8,6,7,4,5,3,1;10,2/E:(9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1,13.1;2.1/rA:21SO1O1O1O1O1O1NNNC3C3C3C3C3C3HHHHH/rB:;s1;;;;;s4s5;s6s7;s2;s1;s8s11;s9;s12s13;s11;s13s15;s14;s15;s16;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21687.inp" -scrdir="/scratch/" chk=000236563-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 000236563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000312 0.000098 0.013265 0.005153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.790470e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1214.3052815551 178 416 178 63 63 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 21 21 21 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 0 242.14569999999992 AuxInfo=1/0/N:16,15,14,13,12,11,9,8,6,7,4,5,3,1;10,2/E:(9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1,13.1;2.1/rA:21SO1O1O1O1O1O1NNNC3C3C3C3C3C3HHHHH/rB:;s1;;;;;s4s5;s6s7;s2;s1;s8s11;s9;s12s13;s11;s13s15;s14;s15;s16;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292786 0.000000 1.651126 3.259794 0.000000 4.577763 4.337067 6.084537 0.000000 2.742355 2.860539 4.387633 2.279184 0.000000 6.835679 7.272588 6.994645 6.305700 7.156604 0.000000 6.894954 7.042814 7.564459 4.833805 6.309948 2.284103 0.000000 3.294501 3.322234 4.809360 1.285512 1.299479 6.084314 5.054218 0.000000 6.170960 6.501251 6.617275 5.061973 6.098097 1.289801 1.289408 4.950457 0.000000 3.107571 1.337735 4.188605 4.627148 2.998690 8.484470 8.037995 3.777368 7.626912 0.000000 1.884887 2.883600 2.747693 3.675027 2.814196 5.018325 5.024375 2.525091 4.290759 4.002855 0.000000 2.944324 3.336708 4.116794 2.381842 2.372968 4.787049 4.170658 1.476758 3.770053 4.246394 1.418114 0.000000 4.684704 5.130359 5.202254 4.153208 4.782439 2.376337 2.379872 3.748437 1.486934 6.275448 2.803828 2.411158 0.000000 4.246766 4.503126 5.188965 2.749810 3.631483 3.638287 2.761590 2.465294 2.485753 5.462764 2.464978 1.410019 1.404379 0.000000 2.794714 3.827457 2.844727 4.821269 4.222903 4.179705 4.805774 3.805515 3.785715 5.088873 1.410469 2.440136 2.426382 2.839389 0.000000 4.132244 4.872648 4.228187 5.026200 5.043854 2.775383 3.655639 4.294534 2.503084 6.139621 2.445525 2.818186 1.414049 2.467461 1.405094 0.000000 5.125763 5.169906 6.202945 2.413363 3.962669 3.987794 2.442756 2.672763 2.708578 5.970120 3.456852 2.182086 2.182338 1.093171 3.932552 3.459744 0.000000 2.815510 4.056391 2.222904 5.779419 4.860169 4.873602 5.797740 4.671494 4.693431 5.313060 2.149106 3.419862 3.439375 3.936547 1.097894 2.194641 5.029642 0.000000 4.981167 5.749559 4.773110 6.086810 6.121324 2.430856 3.978331 5.386923 2.699120 7.054732 3.446557 3.910937 2.170563 3.444822 2.188486 1.093150 4.346033 2.564104 0.000000 3.448056 2.031541 4.788407 4.029950 2.465394 8.652679 7.951883 3.341255 7.682684 1.028076 4.197992 4.151433 6.363513 5.363939 5.445470 6.421114 5.720018 5.815840 7.412915 0.000000 3.563474 2.040141 4.367186 5.629820 3.871799 9.312484 8.993969 4.753910 8.519757 1.027147 4.754611 5.172332 7.147183 6.414534 5.740113 6.877737 6.970042 5.794258 7.732091 1.782466 0.000000 C6H5N3O6S 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 0 242.14569999999992 AuxInfo=1/0/N:16,15,14,13,12,11,9,8,6,7,4,5,3,1;10,2/E:(9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1,13.1;2.1/rA:21SO1O1O1O1O1O1NNNC3C3C3C3C3C3HHHHH/rB:;s1;;;;;s4s5;s6s7;s2;s1;s8s11;s9;s12s13;s11;s13s15;s14;s15;s16;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7742461 0.2951721 0.2349132 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= 6105 NPrTT= 31725 LenC2= 5373 LenP2D= 17764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.63D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 172 172 172 172 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1243.21624469455 -1243.26049425598 -0.044249561426 -1235.21411865150 8.046375604481 -1242.92024330041 -7.706124648913 -1238.72867197309 4.191571327320 -1243.49973832593 -4.771066352832 -1243.47638133678 0.023356989144 -1243.65200887779 -0.175627541004 -1243.90648964099 -0.254480763208 -1243.89214417201 0.014345468985 -1243.84462805949 0.047516112523 -1243.93528284364 -0.090654784152 -1243.93749477828 -0.002211934644 -1243.93933982025 -0.001845041972 -1243.93984168011 -0.000501859857 -1243.93990844169 -0.000066761577 -1243.93991492921 -0.000006487522 -1243.93991876992 -0.000003840712 -1243.93995098195 -0.000032212025 -1243.93995089252 0.000000089430 -1243.93995075113 0.000000141387 -1243.93995111844 -0.000000367307 -1243.93995126345 -0.000000145012 -1243.93995125862 0.000000004832 -1243.93995127413 -0.000000015518 -1243.93995127435 -0.000000000213 -1243.93995127458 -0.000000000229 -1243.93995127459 -0.000000000012 -1243.93995127463 -0.000000000046 -1243.93995127 29 1.239443373195e+03 -5.358384203598e+03 1.660695597573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 939524096 MDV= 812501683 LenX= 812501683 LenY= 812469558 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= 15931 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780479. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.10D-14 1.52D-09 XBig12= 2.51D+03 3.76D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.10D-14 1.52D-09 XBig12= 1.63D+03 8.24D+00. 63 vectors produced by pass 2 Test12= 1.10D-14 1.52D-09 XBig12= 8.61D+00 4.81D-01. 63 vectors produced by pass 3 Test12= 1.10D-14 1.52D-09 XBig12= 1.49D-02 2.19D-02. 63 vectors produced by pass 4 Test12= 1.10D-14 1.52D-09 XBig12= 6.77D-06 3.05D-04. 24 vectors produced by pass 5 Test12= 1.10D-14 1.52D-09 XBig12= 9.12D-10 2.36D-06. 3 vectors produced by pass 6 Test12= 1.10D-14 1.52D-09 XBig12= 2.40D-13 7.17D-08. 1 vectors produced by pass 7 Test12= 1.10D-14 1.52D-09 XBig12= 5.27D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.04D-14 Solved reduced A of dimension 343 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.980 9.404 172.613 15.975 11.405 79.356 699.346 137.348 730.698 163.725 226.041 344.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1032.300S 2017-12-16T01:21:18.000+01:00 -88.20874 -18.84290 -18.83649 -18.83581 -18.82370 -18.82353 -18.78043 -14.24617 -14.23469 -14.10398 -10.02110 -10.01113 -9.99751 -9.98045 -9.97535 -9.96535 -7.80472 -5.82618 -5.82144 -5.81875 -1.14519 -1.13366 -1.02885 -0.98964 -0.97898 -0.92563 -0.86479 -0.79690 -0.76720 -0.74562 -0.69875 -0.69090 -0.63344 -0.59953 -0.56129 -0.54066 -0.52597 -0.50456 -0.50043 -0.49691 -0.49217 -0.47812 -0.46976 -0.46314 -0.45147 -0.44290 -0.40201 -0.39465 -0.39259 -0.37543 -0.35417 -0.33091 -0.30502 -0.30003 -0.29440 -0.29161 -0.28745 -0.27961 -0.27572 -0.26410 -0.26122 -0.24299 -0.21358 -0.17952 -0.16571 -0.15042 -0.08793 -0.07123 -0.04062 -0.03177 0.01506 0.02737 0.05004 0.05377 0.08382 0.09711 0.10317 0.12053 0.12272 0.13270 0.13551 0.16344 0.17378 0.19123 0.20805 0.22315 0.23817 0.25629 0.27367 0.28304 0.28855 0.29320 0.30047 0.32781 0.33912 0.34011 0.34829 0.35081 0.35643 0.37164 0.37905 0.39620 0.41915 0.42867 0.44166 0.45269 0.46949 0.47105 0.48526 0.50767 0.51654 0.53304 0.53633 0.54601 0.56416 0.56488 0.57276 0.60019 0.61162 0.62648 0.63623 0.65426 0.66348 0.67027 0.67482 0.68973 0.69941 0.71493 0.73237 0.75679 0.76832 0.78052 0.80419 0.81091 0.84996 0.85577 0.87909 0.89318 0.93458 0.96104 0.96672 0.97430 0.98823 1.00966 1.04582 1.07327 1.10073 1.19792 1.25457 1.31437 1.36697 1.38103 1.43704 1.51657 1.53843 1.55544 1.70891 1.74940 5.05289 5.07526 5.15616 7.39475 22.20265 22.50152 22.52532 22.60820 22.63887 22.72160 31.25264 31.30245 31.33159 41.36401 41.41389 41.41755 41.42758 41.51682 41.54150 191.63311 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 S O O O O O O N N N C C C C C C H H H H H 0.694203 -0.224681 -0.557703 -0.176341 -0.232930 -0.190442 -0.188732 0.021085 0.022345 -0.360535 -0.450800 0.537456 0.436729 -0.480130 -0.099876 -0.374209 0.337920 0.314557 0.301629 0.342132 0.328324 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 S O O O O O O N N N C C C C C C 0.694203 -0.224681 -0.557703 -0.176341 -0.232930 -0.190442 -0.188732 0.021085 0.022345 0.309920 -0.450800 0.537456 0.436729 -0.142210 0.214681 -0.072580 0.00000 1.71094931e+00 1.89129375e-01 1.37203947e-01 2.56979875e+02 9.40440557e+00 1.72612993e+02 1.59745358e+01 1.14049358e+01 7.93560749e+01 -2.3378 -0.0012 -0.0011 0.0004 1.1028 9.9232 39.7742 43.0095 52.9257 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 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