Gaussian 09 GINC-KIMIK2024 CBGUSER 000041385 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1917999999999 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/CRV:5.3,6.3,7.1,8.1,9.1,10.1/rA:22SSO1O1O1O1CCC3C3CCHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2s9;s9;s10;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14473.inp" -scrdir="/scratch/" chk=000041385.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 2 7 7 7 8 8 9 9 10 11 11 11 12 12 12 3 4 7 9 5 6 8 10 8 13 14 15 16 10 11 12 17 18 19 20 21 22 1.4532 1.4528 1.7616 1.7472 1.4532 1.4529 1.7616 1.7472 1.5 1.0946 1.0947 1.0945 1.0947 1.3495 1.5114 1.5114 1.0958 1.0946 1.0936 1.0936 1.0958 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 1 8 8 13 2 2 2 7 7 15 1 1 10 2 2 9 9 9 9 17 17 18 10 10 10 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 7 9 7 9 9 6 8 10 8 10 10 8 13 14 13 14 14 7 15 16 15 16 16 10 11 11 9 12 12 17 18 19 18 19 19 20 21 22 21 22 22 119.6051 106.0215 108.3813 106.9816 108.2005 107.0113 119.609 106.029 108.375 106.9535 108.1822 107.0598 110.3897 108.0605 106.7807 112.5913 110.651 108.1514 110.4165 108.0552 106.7809 112.5816 110.6476 108.1427 124.4438 112.8853 122.5915 124.4678 112.8752 122.577 110.9112 110.0672 112.9211 108.086 105.7654 108.895 112.9113 110.9196 110.0591 105.7739 108.9007 108.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 9 9 9 3 3 4 4 7 7 5 5 5 6 6 6 10 10 10 5 5 6 6 8 8 1 1 1 13 13 13 14 14 14 1 1 11 11 1 1 1 10 10 10 2 2 2 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 13 14 8 13 14 8 13 14 10 11 10 11 10 11 7 15 16 7 15 16 7 15 16 9 12 9 12 9 12 2 15 16 2 15 16 2 15 16 2 12 2 12 17 18 19 17 18 19 20 21 22 20 21 22 166.7698 43.2465 -72.8944 -64.5404 171.9364 55.7955 51.2421 -72.2812 171.5779 -130.3466 52.8279 98.5629 -78.2627 -16.4048 166.7696 166.5243 42.9995 -73.1287 -64.7936 171.6816 55.5534 50.9776 -72.5471 171.3247 -130.1044 53.0854 98.8177 -77.9924 -16.1328 167.0571 -70.4179 50.4439 171.582 50.4384 171.3001 -67.5618 171.5969 -67.5414 53.5967 2.1723 178.6843 178.7009 -4.7872 32.5463 -87.0173 151.0592 -144.3466 96.0898 -25.8337 150.9616 32.4386 -87.1201 -25.9176 -144.4406 96.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 132 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4780 LenP2D= 15673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.46D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00615 0.00894 0.01060 0.01160 0.01376 0.01526 0.02821 0.03815 0.05000 0.05284 0.06229 0.06833 0.07119 0.07330 0.07359 0.07476 0.07848 0.08374 0.08911 0.09256 0.09445 0.09962 0.10499 0.12851 0.12859 0.13165 0.15888 0.15999 0.16000 0.16000 0.16000 0.16053 0.16139 0.17640 0.19936 0.24872 0.24957 0.27867 0.29023 0.29162 0.30417 0.31210 0.31386 0.32382 0.34153 0.34217 0.34264 0.34276 0.34293 0.34294 0.34315 0.34398 0.34450 0.34536 0.44402 0.60920 0.94531 0.94635 0.94674 RFO step: Lambda=-3.12358358D-07. 1 2 3 0.00135205 0.00000170 0.00000000 0.00000875 0.00000860 0.00000860 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.08042 3.09181 3.67164 3.73074 3.08037 3.09183 3.67169 3.73100 2.86226 2.08367 2.08291 2.08368 2.08290 2.53977 2.84022 2.84023 2.09050 2.09035 2.08197 2.08197 2.09050 2.09035 2.10925 1.90585 1.86616 1.84605 1.86424 1.85840 2.10920 1.90588 1.86626 1.84605 1.86367 1.85898 1.86985 1.85501 1.79846 1.99528 1.98144 1.94610 1.87001 1.85493 1.79831 1.99516 1.98146 1.94624 2.14963 1.87292 2.25878 2.15004 1.87254 2.25874 1.93174 1.91345 1.94259 1.87587 1.89977 1.89889 1.94262 1.93168 1.91346 1.89979 1.89886 1.87590 3.02549 0.88539 -1.16303 -0.96265 -3.10275 1.13202 1.01637 -1.12373 3.11104 -2.42214 0.77928 1.58018 -1.50159 -0.38634 2.81507 3.02287 0.88286 -1.16562 -0.96531 -3.10532 1.12938 1.01332 -1.12670 3.10801 -2.41959 0.78199 1.58310 -1.49851 -0.38342 2.81816 -1.33441 0.71583 2.97542 0.71588 2.76613 -1.25747 2.97535 -1.25759 1.00200 0.16168 -3.05407 -3.05386 0.01357 1.19069 -0.87567 -2.97738 -1.88607 2.33075 0.22904 -2.97961 1.18845 -0.87792 0.22697 -1.88815 2.32866 -0.00006 0.00004 0.00014 -0.00011 -0.00006 0.00004 0.00014 -0.00012 0.00007 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00006 -0.00010 0.00003 0.00007 -0.00010 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00022 0.00020 -0.00006 -0.00045 0.00022 0.00020 -0.00006 -0.00045 0.00037 0.00011 -0.00005 0.00011 -0.00005 0.00027 0.00008 0.00008 0.00007 0.00000 -0.00005 -0.00004 0.00007 0.00000 -0.00016 -0.00006 0.00005 0.00006 -0.00015 0.00032 -0.00016 -0.00005 0.00005 0.00006 -0.00015 0.00032 0.00009 0.00031 0.00013 -0.00032 0.00006 -0.00017 0.00010 0.00031 0.00013 -0.00032 0.00006 -0.00017 0.00004 0.00032 -0.00030 0.00005 0.00032 -0.00029 0.00018 -0.00002 -0.00008 -0.00003 -0.00004 0.00000 -0.00008 0.00018 -0.00003 -0.00005 0.00000 -0.00003 -0.00021 -0.00006 -0.00004 -0.00042 -0.00026 -0.00025 -0.00041 -0.00025 -0.00024 0.00040 0.00012 0.00066 0.00039 0.00051 0.00023 -0.00021 -0.00005 -0.00004 -0.00041 -0.00025 -0.00024 -0.00041 -0.00025 -0.00024 0.00040 0.00010 0.00067 0.00037 0.00052 0.00022 0.00058 0.00084 0.00034 0.00084 0.00110 0.00059 0.00034 0.00059 0.00009 -0.00071 -0.00033 -0.00035 0.00003 -0.00181 -0.00187 -0.00180 -0.00212 -0.00218 -0.00211 -0.00177 -0.00179 -0.00184 -0.00210 -0.00211 -0.00217 -0.00009 0.00001 0.00027 -0.00075 -0.00009 0.00001 0.00027 -0.00076 -0.00003 -0.00007 0.00005 -0.00007 0.00005 -0.00009 -0.00007 -0.00007 -0.00003 0.00007 0.00007 0.00007 -0.00003 0.00007 0.00004 -0.00004 0.00027 -0.00011 -0.00022 0.00005 0.00004 -0.00004 0.00027 -0.00011 -0.00020 0.00004 0.00001 0.00009 -0.00031 0.00002 -0.00003 0.00019 0.00000 0.00009 -0.00030 0.00002 -0.00003 0.00019 0.00005 0.00006 -0.00014 0.00004 0.00007 -0.00014 -0.00012 0.00012 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00012 0.00013 0.00000 -0.00002 0.00000 0.00027 0.00020 0.00009 0.00022 0.00015 0.00004 -0.00005 -0.00012 -0.00023 -0.00075 -0.00021 -0.00083 -0.00030 -0.00063 -0.00010 0.00031 0.00024 0.00013 0.00026 0.00018 0.00007 0.00000 -0.00008 -0.00019 -0.00079 -0.00022 -0.00088 -0.00032 -0.00068 -0.00012 0.00042 0.00055 0.00080 0.00055 0.00068 0.00093 0.00081 0.00093 0.00119 0.00100 0.00032 0.00035 -0.00033 -0.00100 -0.00100 -0.00107 -0.00043 -0.00043 -0.00050 -0.00108 -0.00101 -0.00101 -0.00048 -0.00041 -0.00041 0.00013 0.00021 0.00021 -0.00120 0.00013 0.00021 0.00021 -0.00122 0.00036 0.00004 0.00001 0.00004 0.00001 0.00017 0.00001 0.00001 0.00003 0.00007 0.00002 0.00002 0.00003 0.00007 -0.00013 -0.00008 0.00032 -0.00005 -0.00036 0.00035 -0.00012 -0.00008 0.00032 -0.00005 -0.00035 0.00034 0.00009 0.00040 -0.00017 -0.00030 0.00003 0.00001 0.00009 0.00040 -0.00017 -0.00030 0.00003 0.00001 0.00004 0.00038 -0.00043 0.00003 0.00038 -0.00043 0.00006 0.00010 -0.00005 -0.00004 -0.00005 -0.00002 -0.00005 0.00006 0.00010 -0.00005 -0.00002 -0.00004 0.00006 0.00015 0.00005 -0.00019 -0.00010 -0.00020 -0.00046 -0.00038 -0.00048 -0.00035 -0.00008 -0.00017 0.00010 -0.00011 0.00016 0.00010 0.00019 0.00009 -0.00015 -0.00006 -0.00016 -0.00042 -0.00033 -0.00043 -0.00038 -0.00011 -0.00021 0.00006 -0.00015 0.00012 0.00101 0.00139 0.00114 0.00139 0.00177 0.00152 0.00115 0.00153 0.00128 0.00030 0.00000 0.00001 -0.00029 -0.00281 -0.00287 -0.00287 -0.00255 -0.00260 -0.00261 -0.00285 -0.00280 -0.00285 -0.00258 -0.00253 -0.00258 3.08055 3.09202 3.67185 3.72954 3.08050 3.09203 3.67190 3.72978 2.86262 2.08371 2.08291 2.08372 2.08291 2.53994 2.84023 2.84024 2.09053 2.09042 2.08200 2.08199 2.09053 2.09042 2.10912 1.90577 1.86648 1.84600 1.86388 1.85875 2.10907 1.90580 1.86658 1.84599 1.86332 1.85933 1.86994 1.85540 1.79829 1.99497 1.98147 1.94611 1.87011 1.85533 1.79814 1.99486 1.98149 1.94625 2.14967 1.87330 2.25835 2.15008 1.87292 2.25831 1.93180 1.91355 1.94254 1.87584 1.89972 1.89887 1.94257 1.93174 1.91357 1.89974 1.89884 1.87587 3.02554 0.88553 -1.16299 -0.96284 -3.10285 1.13182 1.01591 -1.12411 3.11056 -2.42248 0.77919 1.58001 -1.50150 -0.38645 2.81523 3.02297 0.88304 -1.16553 -0.96546 -3.10539 1.12922 1.01290 -1.12703 3.10758 -2.41997 0.78188 1.58289 -1.49845 -0.38357 2.81828 -1.33341 0.71722 2.97656 0.71727 2.76790 -1.25595 2.97649 -1.25606 1.00328 0.16198 -3.05407 -3.05385 0.01328 1.18788 -0.87854 -2.98025 -1.88862 2.32815 0.22643 -2.98246 1.18566 -0.88076 0.22439 -1.89068 2.32608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000033 0.005562 0.001352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.765430e-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 1 1 1 1 2 2 2 2 7 7 7 8 8 9 9 10 11 11 11 12 12 12 3 4 7 9 5 6 8 10 8 13 14 15 16 10 11 12 17 18 19 20 21 22 1.6301 1.6361 1.9429 1.9742 1.6301 1.6361 1.943 1.9744 1.5146 1.1026 1.1022 1.1026 1.1022 1.344 1.503 1.503 1.1062 1.1062 1.1017 1.1017 1.1062 1.1062 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 1 8 8 13 2 2 2 7 7 15 1 1 10 2 2 9 9 9 9 17 17 18 10 10 10 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 7 9 7 9 9 6 8 10 8 10 10 8 13 14 13 14 14 7 15 16 15 16 16 10 11 11 9 12 12 17 18 19 18 19 19 20 21 22 21 22 22 120.851 109.1971 106.9229 105.7711 106.8129 106.4782 120.8481 109.199 106.9286 105.7707 106.7803 106.5118 107.1342 106.284 103.0443 114.3209 113.5284 111.5034 107.1438 106.2797 103.0358 114.3144 113.5295 111.5115 123.1646 107.3106 129.4187 123.1885 107.2884 129.4165 110.6807 109.6327 111.3023 107.4796 108.8487 108.7985 111.3038 110.6773 109.6335 108.8501 108.7965 107.4813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3 3 3 4 4 4 9 9 9 3 3 4 4 7 7 5 5 5 6 6 6 10 10 10 5 5 6 6 8 8 1 1 1 13 13 13 14 14 14 1 1 11 11 1 1 1 10 10 10 2 2 2 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 8 13 14 8 13 14 8 13 14 10 11 10 11 10 11 7 15 16 7 15 16 7 15 16 9 12 9 12 9 12 2 15 16 2 15 16 2 15 16 2 12 2 12 17 18 19 17 18 19 20 21 22 20 21 173.3475 50.729 -66.6368 -55.1556 -177.7742 64.86 58.2337 -64.3848 178.2494 -138.7782 44.6492 90.5376 -86.035 -22.1356 161.2918 173.1978 50.584 -66.7853 -55.308 -177.9218 64.7089 58.0589 -64.5549 178.0758 -138.6322 44.8046 90.705 -85.8582 -21.9682 161.4686 -76.4563 41.0142 170.479 41.0169 158.4874 -72.0479 170.4749 -72.0546 57.4101 9.2635 -174.9855 -174.9735 0.7775 68.2217 -50.1721 -170.5911 -108.0641 133.5421 13.1232 -170.7189 68.0934 -50.301 13.0045 -108.1833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1917999999999 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/CRV:5.3,6.3,7.1,8.1,9.1,10.1/rA:22SSO1O1O1O1CCC3C3CCHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2s9;s9;s10;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.326963 0.000000 1.453190 4.437135 0.000000 1.452830 4.020473 2.511664 0.000000 4.434266 1.453182 5.697424 4.770455 0.000000 4.024499 1.452907 4.779132 5.030105 2.511775 0.000000 1.761644 2.682729 2.574541 2.590195 3.867976 3.095143 0.000000 2.682308 1.761632 3.868122 3.092627 2.574650 2.589779 1.500023 0.000000 1.747178 2.746382 2.601091 2.597888 3.732515 3.521524 2.820810 3.105057 0.000000 2.746085 1.747180 3.733739 3.519587 2.600985 2.597653 3.104057 2.821684 1.349510 0.000000 2.718597 4.159536 3.053206 3.292223 4.992597 4.856707 4.179435 4.592829 1.511387 2.510528 0.000000 4.159270 2.718470 4.993449 4.855558 3.055144 3.289098 4.591430 4.180659 2.510387 1.511424 2.979312 0.000000 2.344571 2.836912 2.678919 3.500568 4.199218 2.711562 1.094553 2.170154 3.104709 3.277054 4.405642 4.638911 0.000000 2.327090 3.657093 2.886617 2.766215 4.704128 4.036053 1.094717 2.146330 3.749194 4.158743 4.993613 5.659339 1.772856 0.000000 2.836205 2.344451 4.198142 2.707851 2.677358 3.499923 2.169996 1.094501 3.280360 3.108078 4.643626 4.410445 3.088828 2.568876 0.000000 3.656711 2.327057 4.704111 4.034173 2.888709 2.763842 2.146260 1.094682 4.159213 3.749514 5.660093 4.994136 2.569106 2.452685 1.772687 0.000000 2.743613 4.854569 2.986659 2.917701 5.637299 5.673736 4.432671 4.954909 2.160377 3.338510 1.095772 3.953511 4.823859 5.060245 4.835745 6.040419 0.000000 3.172110 4.671178 3.035542 4.020810 5.665800 5.072445 4.544258 5.167601 2.148874 3.070857 1.094576 3.407510 4.528446 5.353589 5.400677 6.179981 1.772994 0.000000 3.645666 4.438171 4.136043 4.034978 5.008589 5.215104 4.991408 5.140045 2.183533 2.709952 1.093633 2.643925 5.244959 5.861711 5.097232 6.198317 1.745837 1.780289 0.000000 4.437856 3.645106 5.008723 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.33938 -88.33938 -18.76613 -18.76609 -18.76343 -18.76342 -9.98683 -9.98629 -9.97207 -9.97193 -9.93563 -9.93561 -7.94405 -7.94403 -5.96354 -5.96353 -5.96069 -5.96068 -5.95927 -5.95926 -1.10931 -1.10490 -0.98175 -0.98142 -0.85120 -0.80928 -0.75281 -0.71571 -0.68782 -0.63519 -0.60887 -0.55433 -0.53469 -0.49123 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5.386660 2.546618 3.835603 5.232632 4.486693 3.330585 2.144716 4.118485 1.106164 5.319061 6.279307 4.466998 5.134623 4.551333 5.067414 3.831741 1.795203 1.783972 0.000000 1.0401508 0.5876344 0.4691627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4701 LenP2D= 15146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.37D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1329.54180887224 -1329.09837213903 0.443436733206 -1330.01722463800 -0.918852498969 -1330.09627034947 -0.079045711468 -1330.33931334393 -0.243042994460 -1330.34935672249 -0.010043378564 -1330.35535978593 -0.006003063437 -1330.35569234514 -0.000332559212 -1330.35573461252 -0.000042267378 -1330.35573516622 -0.000000553696 -1330.35583712310 -0.000101956879 -1330.35583674809 0.000000375002 -1330.35583744939 -0.000000701296 -1330.35583769127 -0.000000241883 -1330.35583771099 -0.000000019721 -1330.35583771345 -0.000000002452 -1330.35583771376 -0.000000000317 -1330.35583771377 -0.000000000010 -1330.35583771378 -0.000000000012 -1330.35583771 19 1.328977086939e+03 -5.306980175229e+03 1.564249053305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38284626e-03 -6.35819210e-01 6.41668134e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.094952641 -0.000450889 0.031053755 -0.095066880 -0.000233237 -0.030571399 -0.127692365 -0.018479140 0.131943419 -0.055735399 0.026540363 -0.177591124 0.127237510 -0.018273026 -0.132427798 0.056354352 0.026031098 0.177370632 0.030027082 0.040886051 0.017925216 -0.030029867 0.040966105 -0.017741013 0.031431225 -0.052994823 -0.004506757 -0.031479333 -0.052977007 0.004578632 -0.003605872 0.004511092 -0.001707328 0.003639510 0.004560897 0.001704581 0.002286171 -0.000677642 0.005458821 -0.006029620 0.001540722 -0.000833220 -0.002324574 -0.000671337 -0.005488048 0.006061507 0.001537057 0.000863343 -0.006526909 0.002560133 -0.001031042 -0.003187803 -0.002222152 0.005753681 0.005439196 -0.001219612 -0.000792399 -0.005432601 -0.001237388 0.000810690 0.006502552 0.002567661 0.001031986 0.003179478 -0.002264923 -0.005804627 0.177591124 0.051144714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1330.50665236877 -1330.50668618950 -0.000033820726 -1330.50667449438 0.000011695117 -1330.50668659505 -0.000012100669 -1330.50662978675 0.000056808302 -1330.50662920576 0.000000580985 -1330.50662986955 -0.000000663792 -1330.50663004648 -0.000000176930 -1330.50663015813 -0.000000111647 -1330.50663015840 -0.000000000271 -1330.50663015846 -0.000000000054 -1330.50663015848 -0.000000000023 -1330.50663015846 0.000000000014 -1330.50663016 13 1.325982399790e+03 -5.158316212652e+03 1.492744434784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.309816 -88.309805 -18.785457 -18.785434 -18.782053 -18.782028 -9.998325 -9.997759 -9.992516 -9.992404 -9.938903 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0.905624 0.914618 0.919939 0.947470 0.962359 1.009527 1.034401 1.070519 1.079199 1.109574 1.112478 1.129304 1.157007 1.166442 1.181397 1.280683 1.347182 1.364386 1.447427 1.493419 5.047601 5.084156 5.087613 5.097267 5.146611 5.183093 7.329659 7.369525 22.304478 22.442918 22.559648 22.574748 22.592333 22.694289 41.385705 41.396343 41.414242 41.418431 191.563498 191.615357 121.097874 121.097878 29.119135 29.119148 29.119606 29.119607 15.955075 15.955784 15.955443 15.953847 15.955128 15.955689 18.404836 18.404845 17.467342 17.467370 17.473000 17.473089 17.474615 17.474614 2.552182 2.622825 2.846732 2.850078 1.749280 1.523179 1.814460 2.052790 1.758454 2.346521 1.876035 1.528200 1.582471 1.583951 1.687214 1.709308 1.576303 1.300734 1.748062 1.896811 1.826051 1.082314 1.716337 1.749643 1.478477 1.411034 1.328001 2.131788 2.222858 2.082662 2.268066 2.257262 2.319734 2.283721 2.183734 2.942084 1.769135 3.190609 2.854757 2.555338 2.567042 2.756762 2.672323 2.578894 1.318840 1.351199 1.506388 1.084646 0.974109 1.158374 1.040762 1.199159 1.563557 0.918442 1.578806 1.398021 1.413905 1.528225 1.166005 1.236362 1.210762 1.346157 1.459525 1.668356 1.731555 1.064814 2.297618 2.033816 2.130367 2.207667 1.787804 2.748683 1.889788 2.019037 2.528986 2.368760 2.995419 2.701233 2.765450 2.542116 2.505729 2.525547 2.493639 2.572252 2.668156 2.716836 2.668400 2.703594 2.686360 2.528699 2.748208 2.608254 2.625170 2.821266 2.820512 2.753407 2.789655 2.972325 3.394919 3.097082 3.184571 2.606413 2.618023 2.995334 2.869059 3.009524 2.723665 2.711120 2.793101 3.269182 2.667122 2.663124 4.754510 4.907555 4.858194 4.753771 13.871676 13.879038 13.894583 13.855630 13.808031 13.827385 29.718527 29.764108 57.400955 57.410890 57.383633 57.401497 57.386752 57.403785 105.858330 105.857478 105.855738 105.854237 495.337951 495.395396 1.325982399790D+03 PT1492.100S Tue May 9 07:54:29 2017 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 S S O O O O C C C C C C H H H H H H H H H 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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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74105 1.22735 0.97800 1.00538 1.13100 0.63718 1.79702 1.79778 1.79643 0.20934 0.21017 0.20800 0.69731 0.69849 0.70496 0.44766 0.56043 0.27555 0.74105 1.22735 0.97801 1.00538 1.13102 0.63721 1.79702 1.79778 1.79643 0.20935 0.21018 0.20800 0.69730 0.69843 0.70498 0.44789 0.56064 0.27518 1.13289 0.85889 0.98035 1.02460 1.01928 1.22794 1.00632 0.38700 0.50825 0.38914 1.13289 0.85891 0.97809 1.02542 1.20225 1.22249 0.82778 0.49312 0.51069 0.29182 1.13289 0.85889 0.98035 1.02461 1.02017 1.22801 1.00535 0.38745 0.50832 0.38859 1.13289 0.85891 0.97808 1.02542 1.20188 1.22286 0.82779 0.49293 0.51093 0.29184 1.17435 0.81411 0.72755 0.74379 0.85178 0.84469 0.94011 0.09331 0.19740 0.16473 1.17435 0.81411 0.72757 0.74382 0.85181 0.84417 0.94057 0.09330 0.19670 0.16538 1.17457 0.81387 0.74972 0.55717 0.90381 0.79912 0.80287 -0.10688 0.01756 0.23253 1.17457 0.81387 0.74975 0.55695 0.90382 0.79913 0.80277 -0.10697 0.01765 0.23249 1.17417 0.81431 0.72446 0.74093 0.91538 0.87286 0.95425 0.19958 0.13191 0.21590 1.17417 0.81431 0.72446 0.74095 0.91537 0.87284 0.95429 0.19960 0.13186 0.21586 0.49508 0.18225 0.49984 0.18611 0.49505 0.18213 0.49984 0.18612 0.50113 0.22547 0.49779 0.21016 0.50534 0.25591 0.50534 0.25590 0.50112 0.22541 0.49780 0.21018 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 S S O O O O C C C C C C H H H H H H H H H H 0.876875 0.876803 -0.534667 -0.543457 -0.534616 -0.543521 -0.551832 -0.551796 0.055655 0.055974 -0.743751 -0.743703 0.322664 0.314051 0.322824 0.314043 0.273403 0.292050 0.238752 0.238758 0.273475 0.292018 0.00000 -1.06273264e-03 -6.09664897e-01 3.94474804e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0027 -1.5496 0.0100 1.5496 -115.3939 -65.9595 -99.2497 0.0091 -2.0356 0.0314 -21.8596 27.5749 -5.7153 0.0091 -2.0356 0.0314 0.0275 -10.4733 -0.0868 0.0285 -30.6663 -0.0764 -0.0514 -10.1266 0.0161 -8.1397 -2081.7674 -924.5750 -417.8232 0.0235 59.8583 0.0661 0.0204 -4.8821 -0.0343 -434.9800 -446.9136 -244.5604 0.0538 -6.4303 0.0012 0 -1330.5066302 6.833E-9 6.133E-5 -16.2520424,20.5012321,-4.2491897,0.0067434,-1.5133902,0.0233607 C01 [X(C6H10O4S2)] -0.0010627 -0.6096649 0.0039447 @ -0.000018053 -0.000231797 0.000071644 0.000015642 -0.000233347 -0.000069690 0.000018546 0.000027232 -0.000058333 -0.000012848 -0.000010716 -0.000042830 -0.000017953 0.000027675 0.000058523 0.000012377 -0.000010515 0.000042096 0.000007993 0.000099736 0.000074581 -0.000007706 0.000099054 -0.000072885 -0.000126979 0.000138844 0.000028248 0.000129358 0.000140259 -0.000029172 0.000043119 -0.000010027 -0.000024209 -0.000043532 -0.000010529 0.000023420 0.000026373 0.000022535 0.000005940 -0.000018985 -0.000004644 -0.000010254 -0.000026926 0.000023085 -0.000005439 0.000018580 -0.000004287 0.000010143 -0.000010773 -0.000009168 -0.000011430 -0.000019286 -0.000008988 0.000024161 0.000012367 -0.000013758 -0.000008479 -0.000012147 -0.000013412 0.000007596 0.000011050 -0.000008958 0.000010963 0.000019783 -0.000008275 -0.000024593 200.1917999999999 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/CRV:5.3,6.3,7.1,8.1,9.1,10.1/rA:22SSO1O1O1O1CCC3C3CCHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2s9;s9;s10;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000041385 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1917999999999 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/CRV:5.3,6.3,7.1,8.1,9.1,10.1/rA:22SSO1O1O1O1CCC3C3CCHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2s9;s9;s10;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28119.inp" -scrdir="/scratch/" chk=000041385-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000041385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000223 0.000062 0.008505 0.003416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.543533e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1009.0827784369 156 352 156 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 200.1917999999999 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/CRV:5.3,6.3,7.1,8.1,9.1,10.1/rA:22SSO1O1O1O1CCC3C3CCHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2s9;s9;s10;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.514883 0.000000 1.630087 4.812110 0.000000 1.636114 4.216898 2.840666 0.000000 4.810320 1.630063 6.257235 5.097852 0.000000 4.219771 1.636124 5.103747 5.321688 2.840611 0.000000 1.942949 2.793612 2.918063 2.860059 4.177058 3.164193 0.000000 2.793422 1.942974 4.177086 3.162397 2.918100 2.860079 1.514644 0.000000 1.974225 2.934186 2.903147 2.905685 4.058546 3.726916 3.138261 3.389905 0.000000 2.933747 1.974360 4.058899 3.725755 2.903347 2.905200 3.388965 3.139076 1.343989 0.000000 2.814662 4.395312 3.113433 3.546866 5.403062 5.069010 4.408033 4.839066 1.502982 2.574990 0.000000 4.394944 2.814392 5.403323 5.068280 3.114558 3.544027 4.837935 4.408998 2.574972 1.502987 3.252719 0.000000 2.488429 2.846183 3.033322 3.768629 4.400159 2.626344 1.102632 2.210336 3.298437 3.452614 4.519726 4.795306 0.000000 2.440631 3.815363 3.106827 3.024285 5.080244 4.131241 1.102227 2.200450 4.046318 4.442493 5.175862 5.910944 1.822551 0.000000 2.845801 2.488392 4.399454 2.623736 3.032251 3.768655 2.210262 1.102635 3.455119 3.300912 4.798506 4.522923 3.125321 2.684561 0.000000 3.815214 2.440524 5.080187 4.129828 3.108002 3.022833 2.200459 1.102223 4.443108 4.046836 5.911692 5.176500 2.684616 2.583974 1.822638 0.000000 3.054831 4.972911 3.448339 3.262539 5.808728 5.879078 4.840750 5.182361 2.158033 3.218999 1.106246 3.872932 5.167333 5.485446 4.910672 6.282335 0.000000 2.860827 4.971832 2.544433 3.837234 6.179544 5.388772 4.484333 5.232381 2.144703 3.331081 1.106166 4.119439 4.463050 5.131876 5.320308 6.278553 1.783955 0.000000 3.824499 4.718377 4.108686 4.562823 5.572652 5.298683 5.236100 5.529444 2.162382 2.766741 1.101732 2.903616 5.226660 6.096975 5.529317 6.561121 1.795856 1.795229 0.000000 4.718185 3.824513 5.571959 5.299741 4.110266 4.559745 5.528389 5.237901 2.766551 2.162403 2.903202 1.101730 5.525381 6.560630 5.231466 6.098460 3.416057 3.831977 2.270169 0.000000 4.972729 3.053074 5.810227 5.878177 3.448524 3.257461 5.179713 4.839493 3.219601 2.157994 3.874232 1.106245 4.906048 6.279762 5.168326 5.483174 4.672618 4.554104 3.417531 1.795869 0.000000 4.971140 2.861589 6.179441 5.386660 2.546617 3.835602 5.232632 4.486693 3.330585 2.144716 4.118486 1.106163 5.319060 6.279306 4.466998 5.134623 4.551333 5.067414 3.831741 1.795203 1.783972 0.000000 C6H10O4S2 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 0 200.1917999999999 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/CRV:5.3,6.3,7.1,8.1,9.1,10.1/rA:22SSO1O1O1O1CCC3C3CCHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2s9;s9;s10;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0401509 0.5876344 0.4691627 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= 5050 NPrTT= 24590 LenC2= 4701 LenP2D= 15146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.37D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1329.59711706073 -1329.60943315617 -0.012316095442 -1329.48157336438 0.127859791789 -1328.47503056823 1.006542796145 -1328.47489336765 0.000137200589 -1327.36587326679 1.109020100853 -1329.50703348206 -2.141160215272 -1330.03326765144 -0.526234169381 -1330.36677145743 -0.333503805985 -1330.37161458249 -0.004843125059 -1330.48512621533 -0.113511632837 -1330.50535331634 -0.020227101010 -1330.50660363362 -0.001250317280 -1330.50661651595 -0.000012882332 -1330.50663196972 -0.000015453770 -1330.50663665674 -0.000004687025 -1330.50663678837 -0.000000131623 -1330.50663689634 -0.000000107970 -1330.50663689908 -0.000000002744 -1330.50663690011 -0.000000001033 -1330.50663690030 -0.000000000190 -1330.50663690028 0.000000000025 -1330.50663690 22 1.325982350592e+03 -5.158316246057e+03 1.492744480128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929937. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.05D-15 1.45D-09 XBig12= 4.26D+02 8.19D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.05D-15 1.45D-09 XBig12= 3.02D+02 2.49D+00. 66 vectors produced by pass 2 Test12= 8.05D-15 1.45D-09 XBig12= 1.10D+00 2.07D-01. 66 vectors produced by pass 3 Test12= 8.05D-15 1.45D-09 XBig12= 1.12D-03 4.79D-03. 53 vectors produced by pass 4 Test12= 8.05D-15 1.45D-09 XBig12= 1.91D-07 7.62D-05. 9 vectors produced by pass 5 Test12= 8.05D-15 1.45D-09 XBig12= 1.34D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 8.05D-15 1.45D-09 XBig12= 1.28D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.689 -0.011 129.850 3.758 -0.001 102.505 363.229 -0.053 242.556 23.956 -0.086 303.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT828.600S Tue May 9 07:58:23 2017 -88.30982 -88.30981 -18.78546 -18.78543 -18.78205 -18.78203 -9.99832 -9.99776 -9.99252 -9.99240 -9.93890 -9.93889 -7.90255 -7.90254 -5.92234 -5.92233 -5.92043 -5.92042 -5.91963 -5.91962 -0.98957 -0.98521 -0.89593 -0.89581 -0.80812 -0.78757 -0.72469 -0.69063 -0.66710 -0.62138 -0.60463 -0.52083 -0.50411 -0.48606 -0.46992 -0.44389 -0.43664 -0.43176 -0.42314 -0.40860 -0.40854 -0.40330 -0.40187 -0.39481 -0.38722 -0.37589 -0.28878 -0.27361 -0.26521 -0.26504 -0.25971 -0.25942 -0.25613 -0.25149 -0.24607 -0.12754 -0.09961 -0.08780 -0.06187 -0.05022 -0.04737 -0.03190 -0.01207 0.01190 0.06800 0.07193 0.08153 0.09510 0.10581 0.10791 0.12552 0.13381 0.14438 0.15264 0.15509 0.17288 0.17409 0.21230 0.21290 0.22655 0.23229 0.23368 0.24216 0.26252 0.27031 0.27502 0.29008 0.33043 0.36628 0.38572 0.38886 0.39740 0.41085 0.42813 0.46022 0.49621 0.51396 0.54232 0.54624 0.57949 0.59098 0.60848 0.62211 0.66224 0.67669 0.68867 0.70989 0.72363 0.73698 0.74833 0.75724 0.76810 0.79930 0.81302 0.82605 0.84825 0.90563 0.91462 0.91993 0.94747 0.96236 1.00953 1.03440 1.07052 1.07920 1.10957 1.11248 1.12930 1.15701 1.16645 1.18140 1.28068 1.34718 1.36439 1.44743 1.49342 5.04760 5.08416 5.08761 5.09726 5.14661 5.18309 7.32966 7.36952 22.30448 22.44292 22.55965 22.57475 22.59233 22.69429 41.38570 41.39634 41.41424 41.41843 191.56350 191.61536 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 S S O O O O C C C C C C H H H H H H H H H H 0.876855 0.876787 -0.534669 -0.543447 -0.534619 -0.543512 -0.551839 -0.551800 0.055662 0.055977 -0.743737 -0.743689 0.322675 0.314049 0.322834 0.314040 0.273400 0.292047 0.238747 0.238752 0.273471 0.292015 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O O O C C C C C C 0.876855 0.876787 -0.534669 -0.543447 -0.534619 -0.543512 0.084885 0.085074 0.055662 0.055977 0.060457 0.060549 0.00000 -1.12534734e-03 6.09649820e-01 -4.03899239e-03 1.56688641e+02 -1.08669930e-02 1.29849510e+02 3.75810962e+00 -9.25057382e-04 1.02504726e+02 -19.3464 -12.7908 -0.0014 0.0019 0.0031 2.5189 20.9738 69.6143 125.5646 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 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