Gaussian 09 GINC-KIMIK2035 CBGUSER 000227769 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,8,4,5,7,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,12.1/rA:23OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s4;s4s5;s2s3s4;s1;s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16516.inp" -scrdir="/scratch/" chk=000227769.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 000227769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 5 8 7 18 7 5 6 7 14 6 15 16 17 9 10 11 19 12 20 13 21 13 22 23 1.4202 1.3907 1.3837 0.9945 1.2066 1.5382 1.5281 1.4787 1.1051 1.5047 1.0914 1.0915 1.0929 1.3976 1.4071 1.4004 1.085 1.3923 1.0872 1.3963 1.0903 1.4031 1.0903 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 5 5 6 6 7 1 1 1 4 6 4 4 5 5 16 2 2 3 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 18 7 14 7 14 14 4 6 15 15 15 16 17 16 17 17 3 4 4 9 10 10 11 19 19 12 20 20 13 21 21 13 22 22 12 23 23 117.707 112.4425 120.7702 118.0213 120.5962 117.6147 111.7652 115.9462 111.9311 113.2639 121.6331 123.9364 119.5348 118.1455 119.3364 119.59 111.1589 119.2864 111.246 129.4637 124.8663 112.5765 122.5499 117.9292 121.8093 120.2589 118.129 119.8669 122.0041 120.7405 119.2912 119.9681 120.5429 119.6732 119.7838 120.1081 120.0975 119.7943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 18 18 7 7 14 14 7 7 14 14 5 5 6 6 14 14 1 1 15 15 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 9 9 21 21 10 10 22 22 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 8 8 7 7 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 6 15 9 10 3 4 1 15 1 15 16 17 16 17 2 3 2 3 2 3 16 17 16 17 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 89.7283 156.2428 -57.8446 -8.7842 172.1817 0.7333 -179.9193 -149.0584 -4.4101 -5.377 139.2713 -0.433 140.2455 -143.1339 -2.4554 -21.5492 157.7136 48.0342 -132.703 -167.2872 11.9756 142.1928 -0.49 0.5531 -142.1297 -179.112 0.2988 -0.17 179.2408 179.1179 -0.844 0.0581 -179.9038 0.1072 179.9678 -179.3132 0.5475 0.1189 -179.9465 -179.9201 0.0145 0.0633 179.9727 -179.7964 0.113 -0.1798 179.9105 179.8857 -0.0239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4501 LenP2D= 15602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.37D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.01385 0.01688 0.01902 0.01918 0.02034 0.02049 0.02082 0.02097 0.02102 0.02106 0.02113 0.02124 0.02142 0.02284 0.02835 0.03042 0.03270 0.04059 0.04540 0.08228 0.10597 0.11010 0.15777 0.15964 0.16000 0.16013 0.16029 0.16080 0.16257 0.16950 0.17928 0.22000 0.22022 0.22996 0.24602 0.24944 0.25188 0.25882 0.26621 0.29140 0.30108 0.33188 0.34484 0.34544 0.34651 0.34777 0.34803 0.35076 0.35145 0.35309 0.35968 0.40470 0.41639 0.41973 0.45354 0.45743 0.45947 0.47274 0.48185 0.50355 0.51144 0.90353 RFO step: Lambda=-1.97403021D-07. 1 2 0.00054450 0.00000042 0.00000097 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.70475 2.67962 2.67321 1.87914 2.36647 2.95121 2.93965 2.79381 2.06475 2.83423 2.07170 2.06305 2.06570 2.67360 2.67238 2.67350 2.06679 2.66362 2.06788 2.66863 2.07055 2.67713 2.07032 2.06908 2.05222 1.89760 2.09703 2.02238 2.11685 2.03807 1.98869 2.05301 2.01673 2.01593 2.04125 2.08294 2.04325 2.01735 2.05528 2.04662 2.03162 2.12188 1.95055 2.21062 2.16356 2.00876 2.11085 2.07541 2.11470 2.09299 2.08373 2.07588 2.12357 2.10875 2.07920 2.09522 2.10305 2.08411 2.09603 2.08456 2.09932 2.09930 1.54132 2.74856 -0.98495 -0.11205 3.03553 0.01027 3.13566 -2.52243 -0.00507 -0.01875 2.49862 0.00790 2.50330 -2.55746 -0.06206 -0.61849 2.50589 0.56923 -2.58957 -3.13363 -0.00925 2.50910 -0.05260 -0.01658 -2.57828 -3.14058 -0.01286 -0.00531 3.12240 3.13975 -0.00487 0.00395 -3.14067 0.00270 3.13868 -3.12519 0.01079 0.00006 3.14048 -3.13842 0.00201 0.00120 3.14015 -3.13472 0.00423 -0.00261 -3.14156 3.14016 0.00121 0.00015 0.00003 -0.00003 0.00001 0.00025 -0.00003 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00005 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00005 -0.00003 0.00000 0.00004 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 0.00008 0.00017 0.00008 0.00033 0.00013 -0.00026 0.00018 -0.00004 0.00001 -0.00002 0.00002 0.00003 0.00014 -0.00002 -0.00002 0.00007 0.00001 0.00007 0.00009 0.00001 0.00003 0.00002 0.00003 -0.00033 -0.00018 -0.00023 0.00002 0.00009 0.00030 -0.00014 -0.00017 -0.00014 0.00009 0.00010 0.00014 0.00008 0.00012 -0.00002 -0.00002 -0.00013 0.00001 0.00026 -0.00026 0.00000 0.00016 -0.00016 0.00009 -0.00006 -0.00002 0.00012 -0.00009 -0.00003 0.00000 -0.00008 0.00007 0.00000 -0.00002 0.00002 -0.00006 0.00008 -0.00003 0.00052 0.00026 0.00045 -0.00039 -0.00038 0.00004 0.00003 0.00007 0.00014 -0.00052 -0.00045 0.00030 0.00035 -0.00013 -0.00009 -0.00101 -0.00102 -0.00104 -0.00105 -0.00048 -0.00049 0.00004 0.00037 -0.00014 0.00019 -0.00001 -0.00006 -0.00002 -0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00007 0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 0.00019 0.00002 -0.00022 -0.00002 0.00005 -0.00010 0.00000 -0.00020 -0.00002 -0.00007 -0.00004 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00004 0.00000 -0.00001 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00021 -0.00012 0.00013 -0.00019 0.00033 -0.00009 -0.00022 -0.00029 -0.00017 0.00037 0.00039 0.00009 0.00010 -0.00004 0.00000 -0.00008 0.00000 -0.00002 0.00002 0.00011 -0.00010 -0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00006 -0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00004 0.00064 0.00050 0.00053 -0.00071 -0.00039 0.00013 0.00002 -0.00042 -0.00051 -0.00057 -0.00066 -0.00003 0.00011 -0.00011 0.00003 -0.00022 -0.00034 -0.00035 -0.00047 -0.00014 -0.00026 0.00002 0.00024 0.00019 0.00041 0.00023 0.00015 -0.00011 -0.00018 -0.00020 -0.00022 0.00011 0.00009 -0.00001 0.00001 0.00006 0.00008 0.00001 -0.00003 0.00004 -0.00001 0.00013 0.00002 0.00011 0.00000 -0.00013 -0.00002 -0.00009 0.00003 0.00058 0.00010 -0.00005 0.00005 0.00038 0.00003 -0.00026 -0.00002 -0.00006 -0.00006 -0.00006 0.00003 0.00002 0.00014 -0.00006 -0.00006 0.00003 0.00001 0.00006 0.00005 0.00002 0.00001 0.00001 0.00001 -0.00032 -0.00040 -0.00034 0.00015 -0.00010 0.00063 -0.00022 -0.00039 -0.00043 -0.00008 0.00047 0.00053 0.00017 0.00021 -0.00006 -0.00001 -0.00021 0.00000 0.00023 -0.00024 0.00011 0.00006 -0.00017 0.00010 -0.00002 -0.00008 0.00011 -0.00003 -0.00008 0.00001 -0.00007 0.00006 0.00001 -0.00007 0.00005 -0.00006 0.00005 0.00001 0.00116 0.00076 0.00099 -0.00110 -0.00078 0.00017 0.00004 -0.00035 -0.00037 -0.00109 -0.00111 0.00027 0.00045 -0.00024 -0.00006 -0.00122 -0.00136 -0.00138 -0.00151 -0.00062 -0.00076 0.00006 0.00060 0.00005 0.00060 0.00021 0.00010 -0.00013 -0.00025 -0.00020 -0.00024 0.00011 0.00008 0.00001 0.00000 0.00013 0.00012 0.00002 -0.00005 0.00006 -0.00002 0.00012 0.00000 0.00013 0.00002 -0.00013 -0.00002 -0.00006 0.00005 2.70532 2.67972 2.67316 1.87920 2.36685 2.95125 2.93939 2.79379 2.06469 2.83417 2.07164 2.06308 2.06572 2.67374 2.67232 2.67344 2.06683 2.66363 2.06794 2.66868 2.07056 2.67714 2.07033 2.06909 2.05190 1.89720 2.09669 2.02253 2.11675 2.03870 1.98847 2.05262 2.01629 2.01586 2.04172 2.08348 2.04342 2.01756 2.05522 2.04660 2.03141 2.12189 1.95078 2.21038 2.16367 2.00882 2.11068 2.07551 2.11468 2.09291 2.08385 2.07585 2.12348 2.10876 2.07913 2.09529 2.10307 2.08404 2.09608 2.08450 2.09937 2.09932 1.54248 2.74931 -0.98396 -0.11315 3.03476 0.01044 3.13570 -2.52278 -0.00544 -0.01983 2.49751 0.00817 2.50375 -2.55770 -0.06212 -0.61971 2.50454 0.56785 -2.59108 -3.13426 -0.01001 2.50916 -0.05200 -0.01653 -2.57769 -3.14036 -0.01277 -0.00544 3.12216 3.13955 -0.00510 0.00406 -3.14059 0.00271 3.13868 -3.12506 0.01091 0.00008 3.14043 -3.13836 0.00199 0.00132 3.14016 -3.13459 0.00424 -0.00274 -3.14158 3.14010 0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000032 0.002278 0.000545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.461433e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 5 8 7 18 7 5 6 7 14 6 15 16 17 9 10 11 19 12 20 13 21 13 22 23 1.4313 1.418 1.4146 0.9944 1.2523 1.5617 1.5556 1.4784 1.0926 1.4998 1.0963 1.0917 1.0931 1.4148 1.4142 1.4148 1.0937 1.4095 1.0943 1.4122 1.0957 1.4167 1.0956 1.0949 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 5 5 6 6 7 1 1 1 4 6 4 4 5 5 16 2 2 3 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 18 7 14 7 14 14 4 6 15 15 15 16 17 16 17 17 3 4 4 9 10 10 11 19 19 12 20 20 13 21 21 13 22 22 12 23 23 117.5837 108.7245 120.1508 115.8736 121.2866 116.7729 113.9435 117.6286 115.5498 115.5045 116.9552 119.3439 117.0696 115.5856 117.7586 117.2624 116.403 121.5749 111.7584 126.6593 123.9631 115.0934 120.9427 118.9123 121.1633 119.9196 119.3892 118.9391 121.6715 120.8226 119.1292 120.0474 120.496 119.4106 120.0934 119.4366 120.2819 120.2813 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 5 5 18 18 7 7 14 14 7 7 14 14 5 5 6 6 14 14 1 1 15 15 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 9 9 21 21 10 10 22 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 8 8 7 7 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 6 15 9 10 3 4 1 15 1 15 16 17 16 17 2 3 2 3 2 3 16 17 16 17 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 88.3109 157.4807 -56.4335 -6.42 173.9232 0.5882 179.6598 -144.5246 -0.2903 -1.074 143.1603 0.4527 143.4285 -146.5315 -3.5557 -35.4368 143.5772 32.6145 -148.3715 -179.544 -0.53 143.7609 -3.014 -0.95 -147.7248 -179.9417 -0.7371 -0.3041 178.9005 179.8946 -0.2789 0.2265 -179.9471 0.1548 179.833 -179.06 0.6182 0.0035 179.9365 -179.8181 0.1149 0.069 179.9175 -179.6063 0.2423 -0.1494 -179.9979 179.9181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,9,10,6,8,4,5,7,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,12.1/rA:23OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s4;s4s5;s2s3s4;s1;s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.182856 0.000000 4.812770 2.236947 0.000000 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6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13227 0.85937 0.94300 0.89764 1.00276 1.20647 1.24935 0.16536 0.39168 0.40750 1.13229 0.85949 0.94759 0.87543 1.22056 1.20959 1.04027 0.46603 0.44025 0.25250 1.13245 0.85922 0.97482 0.82657 1.06287 1.07244 1.27662 0.33627 0.24186 0.42297 1.17418 0.81424 0.73707 0.53716 0.90449 0.84556 0.93315 0.12013 0.02514 0.19609 1.17430 0.81423 0.75681 0.48008 0.76336 0.91820 0.91325 -0.01262 0.11472 0.15374 1.17420 0.81430 0.73558 0.62697 0.90769 0.84144 0.94529 0.16289 0.11200 0.21455 1.17460 0.81397 0.81242 0.19185 0.79520 0.87213 0.80232 0.15493 0.12164 0.08481 1.17443 0.81400 0.78056 0.26783 0.81275 0.88620 0.85321 -0.07020 -0.01648 0.12995 1.17428 0.81414 0.74921 0.49973 0.93907 0.88628 0.83363 0.10659 0.09566 0.25119 1.17432 0.81409 0.75044 0.54156 0.90442 0.92074 0.81812 0.05843 0.20135 0.22720 1.17439 0.81410 0.75554 0.52547 0.90715 0.91363 0.79596 -0.02306 0.16098 0.20179 1.17440 0.81414 0.75781 0.50237 0.92634 0.89613 0.79478 0.10018 0.01685 0.21041 1.17436 0.81417 0.75301 0.51734 0.92693 0.89565 0.80715 0.12916 0.05765 0.18486 0.50280 0.20631 0.51173 0.19827 0.50953 0.23782 0.50798 0.22450 0.47053 0.14512 0.51823 0.22043 0.51465 0.22557 0.51843 0.25220 0.51871 0.24950 0.51922 0.24853 -0.1582 0.8358 1.4067 1.6439 -70.8419 -77.0266 -72.5980 6.8704 7.5310 -7.0297 2.6469 -3.5377 0.8908 6.8704 7.5310 -7.0297 -25.1170 21.5566 5.8248 -16.1416 22.5954 13.0426 21.0983 -1.2999 7.4024 -9.4723 -2728.9845 -682.9649 -275.2894 149.2637 -18.2688 126.8137 40.3859 -154.0787 51.1574 -600.2888 -483.6696 -137.6080 -61.0832 -33.0336 -19.6599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,9,10,6,8,4,5,7,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,12.1/rA:23OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s4;s4s5;s2s3s4;s1;s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.297002 0.000000 4.782508 2.329046 0.000000 2.561386 2.395277 2.442277 0.000000 1.431290 2.902975 3.752234 1.561714 0.000000 2.479861 2.907033 3.775651 1.555597 1.499809 0.000000 3.833007 1.414603 1.252283 1.478421 2.635160 2.644673 0.000000 1.417992 4.923347 5.121543 3.361470 2.436974 3.745847 4.383730 0.000000 2.500786 4.581665 4.601221 3.492959 2.875962 4.297119 4.066232 1.414809 0.000000 2.389853 6.324475 6.437434 4.630676 3.696702 4.855195 5.749112 1.414160 2.461512 0.000000 3.766636 5.803841 5.612979 4.833103 4.288024 5.706124 5.277109 2.436936 1.414757 2.826056 0.000000 3.693334 7.247270 7.183148 5.701527 4.870831 6.131627 6.649555 2.437827 2.833380 1.409530 2.442880 0.000000 4.237512 7.033959 6.836230 5.793828 5.116404 6.496732 6.459123 2.822469 2.458283 2.453663 1.412180 1.416677 0.000000 2.717330 3.366185 2.669548 1.092617 2.263190 2.268247 2.165795 3.340371 3.547769 4.440404 4.761381 5.451981 5.594646 0.000000 2.145163 2.614053 3.957888 2.278814 1.096297 2.250069 2.817390 2.781493 2.880598 4.078150 4.220045 5.105751 5.171414 3.144463 0.000000 3.392186 2.616885 4.003125 2.270994 2.228560 1.091720 2.835199 4.629730 5.058343 5.779393 6.470469 7.041612 7.344816 3.154938 2.545587 0.000000 2.637940 3.956784 4.515648 2.254664 2.224032 1.093122 3.519037 3.993229 4.806906 4.862544 6.170448 6.210589 6.775639 2.520602 3.141329 1.856912 0.000000 5.229288 0.994399 2.392828 3.250451 3.862670 3.874166 1.973086 5.736653 5.217117 7.149592 6.320432 7.977471 7.626800 4.115181 3.495204 3.515197 4.900680 0.000000 2.783367 3.627343 3.698262 2.944412 2.580010 3.929268 3.184768 2.190739 1.093701 3.456818 2.177447 3.926962 3.445462 3.200991 2.409982 4.550631 4.636211 4.181590 0.000000 2.565886 6.811961 7.020492 4.974700 3.989898 4.910186 6.250509 2.166765 3.442171 1.094273 3.920063 2.191777 3.455050 4.759608 4.499724 5.838233 4.699664 7.705278 4.348029 0.000000 4.662966 5.955467 5.645249 5.323177 4.947137 6.346765 5.482329 3.427633 2.170533 3.921723 1.095686 3.438306 2.178142 5.295920 4.746575 7.027194 6.921227 6.312105 2.493675 5.015674 0.000000 4.557954 8.306551 8.225072 6.680985 5.829068 7.018401 7.694414 3.429069 3.928936 2.168796 3.437795 1.095566 2.182586 6.373895 6.101162 7.945035 6.986148 9.056045 5.022516 2.522175 4.347248 0.000000 5.332127 7.972034 7.679461 6.818719 6.190089 7.578011 7.398419 3.917381 3.449534 3.445316 2.180013 2.184059 1.094912 6.587990 6.197171 8.417048 7.862691 8.500149 4.347672 4.363211 2.512928 2.518112 0.000000 1.6373249 0.4222201 0.3615710 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4494 LenP2D= 15548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.89D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.671377150210 -611.672531949592 -0.001154799381 -611.842609491594 -0.170077542002 -611.751852601519 0.090756890075 -611.907420162765 -0.155567561246 -611.919503998527 -0.012083835762 -611.920129522214 -0.000625523687 -611.920228499056 -0.000098976842 -611.920232252891 -0.000003753835 -611.920228468861 0.000003784030 -611.920228122109 0.000000346752 -611.920228816592 -0.000000694483 -611.920228844722 -0.000000028131 -611.920228876420 -0.000000031697 -611.920228878403 -0.000000001983 -611.920228878445 -0.000000000043 -611.920228878454 -0.000000000009 -611.920228878454 0.000000000000 -611.920228878 18 6.096458468070e+02 -2.919694113380e+03 9.530771264375e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.22242039e-02 3.28833812e-01 5.53444989e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004859442 0.008742419 -0.002756989 -0.002171495 0.015652243 0.028552202 0.025489464 -0.058301123 -0.037932450 0.001063489 -0.017923935 -0.013377486 0.000805425 0.008651011 -0.006712585 0.009862092 0.014394243 0.007396683 -0.019688398 0.040611694 0.021496496 -0.001235469 0.010877598 -0.006404838 0.003286638 -0.002702511 0.002635976 -0.001187114 -0.001899526 0.000243715 -0.000997384 -0.009546909 0.004602784 -0.010024360 0.004363487 -0.004786560 -0.009829535 -0.005379715 -0.000316194 0.000086061 0.004941751 0.006357332 0.007012634 -0.002131565 0.003145975 0.000445304 -0.004771613 0.003999166 -0.006397156 -0.002448092 -0.001993924 -0.000382775 -0.000291987 -0.005139704 0.005127964 -0.001787585 0.002240058 0.001817460 0.003698089 -0.001190147 -0.000296770 -0.003409899 0.001448955 -0.003146749 0.001517958 -0.001524812 -0.004498770 -0.002856034 0.000016347 0.058301123 0.012664759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.930307824330 -611.930331844913 -0.000024020582 -611.930331832937 0.000000011976 -611.930332034722 -0.000000201785 -611.930332100839 -0.000000066118 -611.930332118428 -0.000000017588 -611.930332118989 -0.000000000562 -611.930332119023 -0.000000000033 -611.930332119033 -0.000000000011 -611.930332119 9 6.090451039874e+02 -2.903651874489e+03 9.454087437078e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815683 -18.806065 -18.769700 -10.044624 -9.984879 -9.970249 -9.940750 -9.928257 -9.913140 -9.912442 -9.911862 -9.908680 -9.906283 -1.019009 -0.986973 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1.017087 1.045283 1.122304 1.132697 1.175658 1.189400 1.203411 1.239639 1.282553 1.327567 1.329963 1.482720 1.554598 1.684400 1.792870 22.278665 22.321782 22.489179 22.523507 22.549908 22.583458 22.611268 22.626400 22.666378 22.766487 41.436484 41.529908 41.555110 29.116595 29.115627 29.117215 15.958189 15.958589 15.956958 15.955663 15.955792 15.956054 15.956239 15.954880 15.954639 15.956212 2.500451 2.519759 2.852658 1.575250 1.558762 1.628319 1.727313 1.781904 1.629652 1.603314 1.545319 1.461995 1.336388 1.379448 1.261082 1.491087 2.288366 1.491966 1.451695 1.402090 1.204247 1.314894 1.664718 1.925866 1.712065 1.410788 1.350337 1.473427 1.879864 2.274242 1.704249 2.387512 1.140680 1.680196 2.282343 1.373559 1.589833 1.551531 2.046284 1.382275 1.382255 1.655425 1.653868 1.331505 1.771114 1.205281 1.208007 1.282899 1.933096 1.492280 1.945102 1.891035 1.308420 1.274260 1.059784 1.446747 1.387397 1.502341 1.525618 1.357485 1.487505 1.385532 1.503449 1.717508 1.547382 1.438965 1.655037 1.433309 1.942332 1.736945 1.807257 1.719154 1.875575 1.793360 1.744564 2.269819 2.005267 1.935630 1.945618 2.266980 1.618325 2.313464 2.067825 2.575718 1.933186 1.708131 2.181086 2.224900 2.546145 2.225907 3.412765 1.849763 1.992001 2.557957 2.793136 2.559760 2.659551 2.647485 2.654287 2.967449 2.770335 2.806557 2.964033 2.946987 2.898089 2.837318 2.913754 3.028093 2.810800 2.979209 3.017998 2.629000 2.766624 2.628204 2.597436 2.880570 2.689622 2.769157 2.828531 2.867835 2.919521 4.805201 5.188762 5.406877 57.408179 57.415482 57.406180 57.405113 57.406024 57.385819 57.379598 57.392675 57.396177 57.381490 105.855621 105.842463 105.841390 6.090451039874D+02 PT1017.900S Sun Jan 7 11:44:56 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C H H H H H H H H H H -0.255406 -0.444008 -0.206094 -0.287190 -0.076066 -0.534917 0.176109 0.367740 -0.349786 -0.410662 -0.225956 -0.193413 -0.260293 0.290896 0.290003 0.252652 0.267518 0.384341 0.261339 0.259784 0.229370 0.231789 0.232248 0.00000 -9.97025 -9.94075 -9.92826 -9.91314 -9.91244 -9.91186 -9.90868 -9.90628 -1.01901 -0.98697 -0.93934 -0.81438 -0.77600 -0.68363 -0.67944 -0.63697 -0.58544 -0.55346 -0.54961 -0.53257 -0.49876 -0.47911 -0.45092 -0.42236 -0.41661 -0.40887 -0.39989 -0.39722 -0.38077 -0.36599 -0.36155 -0.34869 -0.34042 -0.32520 -0.31144 -0.30441 -0.28860 -0.28031 -0.26282 -0.23518 -0.23178 -0.20254 -0.06178 -0.04321 -0.03185 0.03082 0.05268 0.07232 0.08125 0.09556 0.09873 0.10759 0.11195 0.12823 0.13795 0.13854 0.14949 0.15665 0.15984 0.18551 0.20252 0.20928 0.21833 0.24544 0.24812 0.25146 0.26169 0.26965 0.27943 0.28592 0.29607 0.30431 0.32178 0.32965 0.33597 0.35302 0.35740 0.36036 0.36908 0.37709 0.38027 0.39407 0.39732 0.40323 0.40799 0.41636 0.42656 0.43364 0.45416 0.46026 0.47715 0.49572 0.50265 0.52204 0.52738 0.59523 0.59850 0.60147 0.61995 0.63402 0.65248 0.67258 0.70221 0.72148 0.74831 0.79177 0.80956 0.83179 0.85551 0.87480 0.90376 0.91399 0.92424 0.94362 0.96652 0.98751 1.00300 1.01709 1.04528 1.12230 1.13270 1.17566 1.18940 1.20341 1.23964 1.28255 1.32757 1.32996 1.48272 1.55460 1.68440 1.79287 22.27867 22.32178 22.48918 22.52351 22.54991 22.58346 22.61127 22.62640 22.66638 22.76649 41.43648 41.52991 41.55511 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81568 -18.80606 -18.76970 -10.04462 -9.98488 -9.97025 -9.94075 -9.92826 -9.91314 -9.91244 -9.91186 -9.90868 -9.90628 -1.01901 -0.98697 -0.93934 -0.81438 -0.77600 -0.68363 -0.67944 -0.63697 -0.58544 -0.55346 -0.54961 -0.53257 -0.49876 -0.47911 -0.45092 -0.42236 -0.41661 -0.40887 -0.39989 -0.39722 -0.38077 -0.36599 -0.36155 -0.34869 -0.34042 -0.32520 -0.31144 -0.30441 -0.28860 -0.28031 -0.26282 -0.23518 -0.23178 -0.20254 -0.06178 -0.04321 -0.03185 0.03082 0.05268 0.07232 0.08125 0.09556 0.09873 0.10759 0.11195 0.12823 0.13795 0.13854 0.14949 0.15665 0.15984 0.18551 0.20252 0.20928 0.21833 0.24544 0.24812 0.25146 0.26169 0.26965 0.27943 0.28592 0.29607 0.30431 0.32178 0.32965 0.33597 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-0.05011 2.42317 -0.09567 -0.78959 1.86141 -0.07784 1.91060 -2.04477 -0.21382 -0.15229 -2.35752 -0.16129 0.08439 -0.28880 -0.06976 0.00488 -0.04892 0.13909 -0.00574 0.01846 0.00663 -0.00725 -0.01100 -0.05089 -0.00717 0.00645 -0.02331 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 0.85936 0.94472 0.90435 0.99175 1.19579 1.25089 0.17617 0.39473 0.41301 1.13236 0.85941 0.95191 0.89145 1.21750 1.18292 1.04439 0.46674 0.41727 0.28169 1.13255 0.85914 0.97853 0.84993 1.07120 1.05859 1.24188 0.37914 0.23818 0.42688 1.17421 0.81425 0.73735 0.54301 0.90364 0.83365 0.93203 0.12952 0.02173 0.20296 1.17433 0.81424 0.75425 0.48749 0.76705 0.90592 0.90861 -0.02073 0.12249 0.15770 1.17423 0.81428 0.73679 0.63602 0.90007 0.83296 0.94976 0.14896 0.11768 0.21537 1.17469 0.81400 0.81161 0.22568 0.76151 0.87997 0.78547 0.16730 0.09882 0.09469 1.17447 0.81404 0.77826 0.29194 0.80497 0.87206 0.85159 -0.07015 -0.00686 0.12634 1.17433 0.81416 0.74964 0.51582 0.93228 0.87791 0.82558 0.10929 0.08572 0.24888 1.17435 0.81412 0.74970 0.55379 0.89527 0.91578 0.81733 0.05332 0.19478 0.22803 1.17443 0.81412 0.75557 0.53599 0.89814 0.90665 0.79482 -0.01985 0.16135 0.20281 1.17443 0.81417 0.75756 0.51449 0.91809 0.88705 0.79484 0.10392 0.02069 0.20833 1.17440 0.81420 0.75325 0.52991 0.91991 0.88830 0.80177 0.12430 0.06538 0.18332 0.50734 0.19478 0.51078 0.20988 0.50807 0.22870 0.50803 0.22390 0.47257 0.14256 0.51488 0.23063 0.51179 0.23570 0.51561 0.25699 0.51575 0.25454 0.51549 0.25464 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C H H H H H H H H H H -0.263081 -0.445650 -0.236021 -0.292355 -0.071345 -0.526108 0.186280 0.363344 -0.333604 -0.396478 -0.224017 -0.193571 -0.254740 0.297874 0.279339 0.263222 0.268075 0.384865 0.254489 0.252502 0.227396 0.229712 0.229873 0.00000 -8.11257928e-02 4.00378821e-01 5.36998525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2062 1.0177 1.3649 1.7150 -68.7698 -78.7548 -72.8212 6.6068 7.1368 -7.2966 4.6788 -5.3062 0.6274 6.6068 7.1368 -7.2966 -17.5779 25.4055 5.5421 -16.8249 15.2961 9.1352 20.8828 -1.1301 8.2481 -8.7784 -2682.7338 -736.4601 -282.8002 108.6715 -37.5756 127.7555 39.4849 -169.9186 50.6642 -599.5795 -489.1958 -143.7475 -61.9753 -36.1549 -22.4366 0 -611.9303321 6.498E-9 6.853E-5 3.4785687,-3.9450114,0.4664427,4.9119811,5.3060542,-5.4248202 C01 [X(C10H10O3)] -0.0811258 0.4003788 0.5369985 @ -0.000068335 0.000090337 -0.000161337 -0.000013482 0.000023128 -0.000015555 0.000045182 -0.000226804 -0.000089288 -0.000034875 0.000018643 -0.000103227 0.000197176 -0.000107689 0.000208086 -0.000020463 -0.000007689 -0.000018688 -0.000054497 0.000279418 0.000143187 -0.000012881 0.000035344 0.000019137 -0.000045070 -0.000038341 0.000004199 0.000020371 -0.000040089 0.000019980 0.000029210 0.000008729 0.000004311 -0.000003058 -0.000012488 -0.000003379 -0.000014631 0.000008815 0.000001678 0.000007814 -0.000036093 0.000022795 -0.000040407 0.000008036 -0.000020940 -0.000005608 0.000005200 0.000005224 0.000000793 0.000003634 -0.000004105 0.000007606 -0.000020140 -0.000016190 0.000003443 -0.000004701 0.000002776 -0.000005206 0.000009055 -0.000009015 0.000005728 -0.000000883 0.000008309 0.000002744 0.000004993 -0.000002184 -0.000001553 -0.000000413 0.000004228 168.10519999999997 AuxInfo=1/0/N:13,11,12,9,10,6,8,4,5,7,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,12.1/rA:23OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s4;s4s5;s2s3s4;s1;s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000227769 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,8,4,5,7,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,12.1/rA:23OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s4;s4s5;s2s3s4;s1;s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9268.inp" -scrdir="/scratch/" chk=000227769-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 000227769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000261 0.000081 0.030092 0.011032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.413553e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 737.2676591387 150 352 150 47 47 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,9,10,6,8,4,5,7,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,12.1/rA:23OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s4;s4s5;s2s3s4;s1;s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.297003 0.000000 4.782508 2.329046 0.000000 2.561386 2.395278 2.442278 0.000000 1.431290 2.902976 3.752234 1.561714 0.000000 2.479861 2.907034 3.775651 1.555597 1.499809 0.000000 3.833007 1.414603 1.252283 1.478421 2.635160 2.644674 0.000000 1.417992 4.923347 5.121542 3.361469 2.436974 3.745846 4.383730 0.000000 2.500786 4.581665 4.601221 3.492958 2.875962 4.297119 4.066232 1.414808 0.000000 2.389853 6.324476 6.437435 4.630676 3.696702 4.855195 5.749112 1.414160 2.461511 0.000000 3.766637 5.803841 5.612978 4.833102 4.288024 5.706123 5.277109 2.436936 1.414757 2.826056 0.000000 3.693335 7.247271 7.183149 5.701527 4.870831 6.131627 6.649556 2.437828 2.833380 1.409530 2.442880 0.000000 4.237512 7.033959 6.836229 5.793828 5.116404 6.496732 6.459123 2.822469 2.458283 2.453663 1.412180 1.416678 0.000000 2.717330 3.366185 2.669548 1.092617 2.263190 2.268247 2.165795 3.340371 3.547768 4.440404 4.761381 5.451982 5.594645 0.000000 2.145163 2.614053 3.957888 2.278813 1.096297 2.250070 2.817390 2.781493 2.880597 4.078150 4.220044 5.105751 5.171413 3.144462 0.000000 3.392187 2.616885 4.003125 2.270994 2.228561 1.091721 2.835200 4.629730 5.058343 5.779393 6.470469 7.041613 7.344816 3.154938 2.545587 0.000000 2.637939 3.956784 4.515648 2.254664 2.224031 1.093121 3.519037 3.993229 4.806906 4.862544 6.170447 6.210589 6.775639 2.520602 3.141329 1.856911 0.000000 5.229289 0.994399 2.392829 3.250451 3.862670 3.874167 1.973086 5.736653 5.217117 7.149592 6.320432 7.977471 7.626800 4.115181 3.495204 3.515197 4.900680 0.000000 2.783367 3.627344 3.698262 2.944412 2.580009 3.929268 3.184769 2.190738 1.093700 3.456817 2.177447 3.926962 3.445461 3.200991 2.409981 4.550630 4.636211 4.181590 0.000000 2.565886 6.811961 7.020492 4.974699 3.989897 4.910186 6.250509 2.166765 3.442170 1.094273 3.920063 2.191777 3.455050 4.759608 4.499723 5.838233 4.699664 7.705278 4.348028 0.000000 4.662967 5.955468 5.645249 5.323177 4.947138 6.346765 5.482329 3.427634 2.170534 3.921723 1.095687 3.438307 2.178142 5.295921 4.746575 7.027195 6.921227 6.312105 2.493675 5.015675 0.000000 4.557955 8.306551 8.225073 6.680986 5.829068 7.018401 7.694415 3.429069 3.928936 2.168796 3.437795 1.095566 2.182586 6.373896 6.101162 7.945036 6.986148 9.056046 5.022516 2.522176 4.347248 0.000000 5.332128 7.972035 7.679461 6.818719 6.190089 7.578011 7.398419 3.917382 3.449535 3.445316 2.180014 2.184059 1.094913 6.587990 6.197171 8.417049 7.862692 8.500149 4.347672 4.363212 2.512928 2.518112 0.000000 C10H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,9,10,6,8,4,5,7,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,12.1/rA:23OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s4;s4s5;s2s3s4;s1;s8;s8;s9;s10;s11s12;s4;s5;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6373245 0.4222201 0.3615709 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= 4851 NPrTT= 25056 LenC2= 4494 LenP2D= 15548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.89D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.687248474337 -611.648964911658 0.038283562679 -611.830178586606 -0.181213674948 -611.723546182430 0.106632404176 -611.908287467623 -0.184741285193 -611.929112915830 -0.020825448207 -611.930148208219 -0.001035292388 -611.930302293000 -0.000154084782 -611.930312548240 -0.000010255240 -611.930313710880 -0.000001162640 -611.930329041894 -0.000015331014 -611.930329162728 -0.000000120834 -611.930329160681 0.000000002047 -611.930329275571 -0.000000114890 -611.930329285416 -0.000000009845 -611.930329286187 -0.000000000771 -611.930329286214 -0.000000000027 -611.930329286212 0.000000000002 -611.930329286 18 6.090451845300e+02 -2.903652100434e+03 9.454089274795e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861779. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 2.41D+02 7.59D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 7.69D+01 1.59D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 4.94D-01 7.65D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 2.25D-04 1.66D-03. 50 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 3.34D-08 1.78D-05. 6 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 2.67D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 6.81D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.92D-15 Solved reduced A of dimension 334 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.515 0.028 119.988 6.009 2.604 70.116 247.081 5.389 247.571 13.511 -3.245 127.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT876.100S Sun Jan 7 11:48:54 2018 -18.81568 -18.80606 -18.76970 -10.04462 -9.98488 -9.97024 -9.94074 -9.92825 -9.91314 -9.91244 -9.91187 -9.90868 -9.90628 -1.01901 -0.98697 -0.93934 -0.81438 -0.77601 -0.68362 -0.67944 -0.63696 -0.58544 -0.55346 -0.54961 -0.53256 -0.49877 -0.47911 -0.45092 -0.42235 -0.41660 -0.40887 -0.39989 -0.39722 -0.38077 -0.36599 -0.36155 -0.34869 -0.34042 -0.32520 -0.31143 -0.30440 -0.28860 -0.28031 -0.26282 -0.23517 -0.23178 -0.20253 -0.06177 -0.04320 -0.03185 0.03082 0.05268 0.07233 0.08127 0.09557 0.09873 0.10760 0.11197 0.12824 0.13796 0.13854 0.14950 0.15665 0.15985 0.18551 0.20252 0.20930 0.21833 0.24548 0.24814 0.25148 0.26169 0.26967 0.27948 0.28594 0.29614 0.30431 0.32178 0.32966 0.33596 0.35306 0.35741 0.36036 0.36908 0.37709 0.38028 0.39409 0.39732 0.40322 0.40800 0.41634 0.42656 0.43364 0.45420 0.46030 0.47715 0.49570 0.50268 0.52201 0.52742 0.59521 0.59850 0.60149 0.61995 0.63404 0.65240 0.67258 0.70223 0.72149 0.74829 0.79178 0.80954 0.83180 0.85551 0.87481 0.90377 0.91400 0.92423 0.94363 0.96650 0.98756 1.00300 1.01709 1.04526 1.12233 1.13275 1.17567 1.18941 1.20342 1.23966 1.28257 1.32758 1.33001 1.48271 1.55459 1.68440 1.79291 22.27867 22.32179 22.48919 22.52351 22.54991 22.58347 22.61128 22.62640 22.66638 22.76649 41.43648 41.52991 41.55512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C H H H H H H H H H H -0.263140 -0.445665 -0.236022 -0.292313 -0.071319 -0.526104 0.186279 0.363453 -0.333667 -0.396477 -0.223949 -0.193628 -0.254744 0.297815 0.279358 0.263200 0.268058 0.384873 0.254477 0.252513 0.227386 0.229727 0.229888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.263140 -0.060792 -0.236022 0.005502 0.208039 0.005154 0.186279 0.363453 -0.079190 -0.143964 0.003437 0.036098 -0.024856 0.00000 2.70371067e-02 2.48103832e-01 -6.26875461e-01 1.53515101e+02 2.75552129e-02 1.19987745e+02 6.00949894e+00 2.60378434e+00 7.01158061e+01 -5.3099 -0.0008 -0.0007 -0.0007 7.0173 10.9091 40.9613 45.7527 63.4122 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.9429 45.6700 63.4010 94.6005 176.0641 217.8852 228.0772 304.2359 360.4996 411.9958 445.9738 464.9188 503.1322 550.8167 581.1949 583.9620 610.4419 676.1260 693.6760 757.1386 762.9003 772.6504 822.0679 829.2510 888.8304 897.7903 926.4271 964.0853 980.1871 985.4508 985.6155 1020.6558 1045.4363 1063.9586 1081.7387 1089.4901 1127.0236 1146.3062 1167.1091 1174.8635 1196.7952 1220.7042 1280.9221 1307.5431 1312.9516 1372.7215 1390.5696 1438.0328 1444.5415 1475.6953 1595.4173 1610.8173 1666.0316 3117.6834 3122.2447 3131.4631 3140.4530 3158.3155 3167.8108 3175.6859 3177.7898 3234.0162 3532.4448 7.5180 4.6342 6.3796 4.3192 4.8734 4.5525 4.0291 5.5814 3.1749 2.9235 6.0053 4.7305 3.0199 3.6419 1.3405 3.5432 6.2036 4.2659 2.1159 1.9848 2.5226 2.8902 4.9194 1.3550 2.5193 1.4912 1.7638 1.3822 2.9101 1.5120 3.7055 2.1161 1.9315 1.1563 1.4429 1.3877 1.5338 1.6045 1.1552 1.2326 1.8732 2.4727 1.2892 2.2201 1.3304 2.3499 5.1766 1.3638 2.2318 2.2736 6.4550 6.4785 8.2475 1.0656 1.0810 1.0849 1.0894 1.0931 1.0955 1.1000 1.0908 1.1164 1.0644 0.0074 0.0057 0.0151 0.0228 0.0890 0.1273 0.1235 0.3044 0.2431 0.2924 0.7037 0.6024 0.4504 0.6510 0.2668 0.7119 1.3620 1.1490 0.5999 0.6704 0.8650 1.0166 1.9587 0.5490 1.1726 0.7082 0.8919 0.7569 1.6473 0.8651 2.1209 1.2988 1.2438 0.7712 0.9948 0.9705 1.1479 1.2422 0.9271 1.0024 1.5808 2.1709 1.2463 2.2363 1.3512 2.6089 5.8977 1.6617 2.7438 2.9171 9.6804 9.9042 13.4878 6.1027 6.2087 6.2682 6.3301 6.4241 6.4768 6.5362 6.4903 6.8795 7.8251 1.1022 0.5640 0.0648 1.4689 0.6817 0.3679 0.3671 3.7164 3.5454 0.0261 9.4290 14.8392 4.2479 40.2501 121.5875 15.1818 2.0187 15.7838 29.2831 65.1219 47.8200 4.6186 22.0776 2.5714 75.8073 5.1627 132.6727 1.8656 29.5770 4.9580 1.3007 15.1443 18.4628 54.0705 10.6447 42.3185 150.9713 10.8881 26.5197 53.9128 71.9131 121.4077 5.7477 39.2939 0.5838 63.8593 30.1716 51.0406 13.3837 78.0749 25.1264 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