Gaussian 09 GINC-KIMIK2132 CBGUSER 000097753 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1366999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,12,10,6,11,5,8,7,9,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:27OOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s1s4s7;s8;;s10s11;s11;s11;s13;s14;s15s16;s6;s6;s10;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2478.inp" -scrdir="/scratch/" chk=000097753.chk nprocshared=8 mem=31GB #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 000097753 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 16 16 16 16 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 6 6 7 8 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 6 9 7 27 8 9 6 7 8 18 19 9 10 12 20 12 13 14 21 15 22 16 23 17 24 17 25 26 1.4352 1.3675 1.3581 0.972 1.2352 1.2185 1.4732 1.3305 1.4522 1.0942 1.094 1.4659 1.494 1.3411 1.0811 1.4739 1.3854 1.3852 1.0876 1.3948 1.0852 1.3949 1.0867 1.395 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 7 6 6 7 1 1 1 5 5 18 2 2 5 3 3 5 1 1 4 8 8 12 12 12 13 10 10 11 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 2 5 5 5 6 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 14 14 14 15 15 15 16 16 16 17 17 17 9 27 7 8 8 5 18 19 18 19 19 5 9 9 5 10 10 4 7 7 12 20 20 13 14 14 11 21 21 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 109.6558 108.4142 111.2705 123.9615 124.768 103.6706 108.1104 108.1651 113.0031 113.0099 110.4452 128.8493 124.2495 106.9011 122.0085 122.5967 115.3948 125.8627 108.5017 125.6356 120.3707 118.3908 121.2166 119.3077 119.3061 121.3863 124.6618 120.0612 115.275 119.3027 123.3357 117.3443 119.3148 121.5661 119.1191 120.0029 120.0438 119.9525 119.9924 120.0152 119.9925 120.001 119.997 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 9 9 9 6 6 27 27 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 5 5 3 3 5 5 8 8 20 20 13 13 14 14 12 12 14 14 12 12 13 13 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 25 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 9 9 7 7 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 18 19 4 7 5 9 1 18 19 1 18 19 2 9 2 9 3 10 3 10 1 4 1 4 12 20 12 20 11 21 11 21 10 21 10 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 26 -0.1491 -120.3269 120.0625 -179.9348 0.1838 0.0452 179.9579 0.0577 116.8532 -116.8064 -179.9365 -63.141 63.1994 179.9732 0.0486 -0.0327 -179.9572 -179.9459 -0.009 0.0606 179.9976 179.9268 0.0449 -0.1443 179.9739 -0.6403 -178.96 179.4231 1.1035 -179.5726 -0.1206 -1.3011 178.1509 -19.9986 160.5259 160.0067 -19.4688 -179.9899 -1.5417 0.0047 178.4529 179.9983 -0.0909 0.0037 179.9146 -0.0162 179.6511 -178.5567 1.1106 -0.0006 179.9905 -179.9136 0.0775 0.0194 179.9276 -179.6483 0.26 -0.0109 -179.9192 179.9979 0.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6436 LenP2D= 21475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.35D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00607 0.00847 0.01264 0.01323 0.01498 0.01617 0.01758 0.01899 0.01906 0.01976 0.01980 0.02138 0.02156 0.02156 0.02157 0.02172 0.02190 0.02223 0.02242 0.02293 0.02831 0.06079 0.07302 0.10760 0.11446 0.11909 0.14547 0.15761 0.16000 0.16000 0.16000 0.16006 0.16045 0.16440 0.21110 0.21929 0.22002 0.22011 0.22259 0.22683 0.23588 0.24103 0.25055 0.25109 0.25447 0.25595 0.30486 0.32567 0.34153 0.34343 0.34387 0.34940 0.35161 0.35212 0.35264 0.35269 0.35319 0.35404 0.35532 0.36099 0.36643 0.40145 0.42353 0.42673 0.43939 0.46486 0.46994 0.47946 0.49733 0.50231 0.55640 0.57238 0.78831 0.85866 0.97322 RFO step: Lambda=-1.71718875D-06. 1 2 3 0.00239416 0.00000379 0.00000000 0.00000228 0.00000101 0.00000101 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.82428 2.70842 2.54545 2.00033 2.47999 2.33603 2.85555 2.62407 2.74926 2.08811 2.08813 2.83388 2.76958 2.59652 2.07258 2.76595 2.69784 2.69540 2.07924 2.65856 2.07013 2.66304 2.07238 2.67947 2.06986 2.67289 2.06925 2.07002 1.92084 1.81190 1.89584 2.29608 2.09126 1.82965 1.86872 1.86855 1.98788 1.98772 1.91174 2.19825 2.15431 1.93062 2.04487 2.12806 2.11025 2.14559 1.84782 2.28976 2.11508 2.04338 2.12472 2.15185 2.06520 2.06614 2.23021 2.01801 2.03497 2.10501 2.09541 2.08276 2.11169 2.07816 2.09334 2.09941 2.09274 2.09103 2.09277 2.09438 2.09604 2.09136 2.09475 2.09708 -0.00024 -2.11751 2.11676 -3.13964 -0.00051 -0.00091 3.14135 0.00096 2.03791 -2.03569 -3.14089 -1.10394 1.10564 3.14086 -0.00133 -0.00051 3.14049 -3.13915 0.00076 0.00216 -3.14111 -3.14101 -0.00217 0.00116 3.14000 0.00092 -3.13978 -3.13892 0.00357 -3.13966 0.00146 0.00099 -3.14107 -0.00098 3.14109 3.13994 -0.00117 3.14062 -0.00079 -0.00031 3.14147 -3.14060 0.00036 0.00036 3.14132 0.00004 3.14159 3.14144 -0.00019 -0.00014 3.14138 -3.14110 0.00043 0.00019 -3.14138 -3.14136 0.00025 -0.00013 3.14144 3.14152 -0.00009 0.00000 -0.00040 0.00003 0.00047 0.00006 0.00010 0.00005 0.00037 0.00003 0.00000 0.00000 0.00013 -0.00012 0.00008 0.00000 -0.00013 0.00006 0.00007 0.00000 -0.00006 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00012 0.00021 -0.00012 0.00005 0.00007 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00019 -0.00009 -0.00010 0.00005 -0.00003 -0.00002 -0.00002 0.00007 -0.00005 0.00004 -0.00006 0.00002 0.00009 -0.00004 -0.00004 0.00006 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00007 0.00005 0.00004 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00006 0.00004 0.00005 -0.00004 0.00006 -0.00003 0.00007 -0.00006 0.00007 -0.00007 0.00007 0.00006 0.00006 -0.00005 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00088 -0.00002 0.00071 0.00056 -0.00022 -0.00044 0.00000 -0.00040 -0.00006 -0.00008 -0.00061 -0.00014 -0.00009 0.00000 -0.00012 -0.00012 -0.00006 0.00002 -0.00005 -0.00002 -0.00006 -0.00004 -0.00004 -0.00003 -0.00006 -0.00004 -0.00004 -0.00030 0.00068 0.00030 -0.00049 0.00019 -0.00001 -0.00004 -0.00006 -0.00010 0.00001 0.00019 -0.00006 0.00010 -0.00005 0.00004 -0.00033 0.00027 -0.00014 0.00006 0.00008 -0.00010 0.00011 -0.00001 -0.00022 0.00012 0.00010 -0.00009 -0.00002 0.00012 -0.00007 0.00006 0.00000 -0.00005 -0.00001 0.00006 0.00002 0.00008 -0.00010 -0.00001 0.00005 -0.00004 0.00001 -0.00005 0.00004 -0.00038 -0.00023 -0.00041 -0.00113 0.00075 0.00074 0.00062 -0.00018 -0.00029 -0.00010 -0.00008 -0.00019 -0.00001 0.00055 0.00065 0.00047 0.00057 -0.00037 0.00096 -0.00027 0.00106 -0.00078 0.00132 -0.00088 0.00122 0.00096 0.00078 -0.00044 -0.00062 0.00025 0.00036 0.00044 0.00055 0.00308 0.00297 0.00250 0.00239 -0.00021 0.00032 0.00037 0.00089 -0.00024 0.00030 -0.00079 -0.00025 0.00011 0.00031 -0.00040 -0.00021 0.00072 0.00042 0.00018 -0.00012 -0.00019 0.00020 -0.00039 0.00000 -0.00022 -0.00061 0.00008 -0.00031 -0.00018 -0.00147 -0.00009 0.00048 -0.00036 0.00028 0.00052 0.00052 0.00033 0.00005 0.00008 0.00087 -0.00014 0.00020 -0.00003 -0.00017 0.00021 0.00015 -0.00005 -0.00006 0.00002 0.00001 0.00005 0.00005 0.00001 0.00003 0.00003 0.00004 0.00047 -0.00055 -0.00044 0.00070 -0.00027 0.00006 0.00004 -0.00009 0.00015 0.00006 -0.00022 0.00024 -0.00008 -0.00016 0.00000 0.00021 -0.00021 0.00009 0.00007 -0.00016 0.00028 -0.00040 0.00012 0.00054 -0.00032 -0.00022 0.00039 -0.00018 -0.00021 0.00011 -0.00011 0.00000 0.00013 -0.00006 -0.00007 0.00001 -0.00014 0.00013 -0.00002 -0.00005 0.00007 -0.00001 0.00006 -0.00005 -0.00066 -0.00089 -0.00061 -0.00127 0.00111 0.00051 0.00046 -0.00009 0.00007 -0.00005 0.00025 0.00042 0.00030 0.00073 0.00078 0.00044 0.00049 -0.00135 0.00199 -0.00097 0.00237 -0.00114 0.00151 -0.00119 0.00146 0.00190 0.00203 -0.00160 -0.00147 -0.00053 -0.00042 -0.00067 -0.00056 -0.00097 -0.00108 -0.00040 -0.00051 0.00020 -0.00027 -0.00037 -0.00084 0.00029 -0.00027 0.00083 0.00027 -0.00014 -0.00033 0.00032 0.00013 -0.00077 -0.00050 -0.00021 0.00006 0.00021 -0.00024 0.00041 -0.00004 0.00024 0.00069 -0.00002 0.00042 -0.00009 -0.00059 -0.00011 0.00119 0.00019 0.00006 0.00008 0.00052 -0.00007 -0.00001 0.00000 0.00025 -0.00028 0.00011 -0.00003 -0.00028 0.00008 0.00009 -0.00003 -0.00011 0.00000 -0.00005 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00017 0.00014 -0.00014 0.00022 -0.00008 0.00004 0.00001 -0.00015 0.00005 0.00007 -0.00003 0.00018 0.00002 -0.00020 0.00005 -0.00011 0.00007 -0.00005 0.00013 -0.00008 0.00018 -0.00029 0.00011 0.00032 -0.00020 -0.00012 0.00030 -0.00020 -0.00010 0.00004 -0.00004 0.00000 0.00008 -0.00007 -0.00001 0.00003 -0.00006 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00104 -0.00112 -0.00102 -0.00240 0.00186 0.00125 0.00108 -0.00027 -0.00021 -0.00015 0.00017 0.00023 0.00029 0.00128 0.00144 0.00090 0.00106 -0.00172 0.00295 -0.00124 0.00343 -0.00192 0.00283 -0.00207 0.00268 0.00286 0.00281 -0.00204 -0.00209 -0.00028 -0.00006 -0.00023 -0.00001 0.00211 0.00189 0.00210 0.00188 -0.00001 0.00005 0.00000 0.00005 0.00004 0.00003 0.00004 0.00002 -0.00002 -0.00003 -0.00008 -0.00008 -0.00005 -0.00008 -0.00003 -0.00007 0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00008 0.00006 0.00011 2.82420 2.70783 2.54533 2.00152 2.48018 2.33608 2.85564 2.62459 2.74919 2.08810 2.08813 2.83413 2.76930 2.59663 2.07255 2.76567 2.69792 2.69548 2.07921 2.65845 2.07012 2.66299 2.07238 2.67948 2.06985 2.67286 2.06925 2.07002 1.92101 1.81204 1.89570 2.29630 2.09118 1.82969 1.86872 1.86840 1.98793 1.98779 1.91171 2.19843 2.15433 1.93042 2.04491 2.12795 2.11032 2.14555 1.84795 2.28968 2.11526 2.04309 2.12483 2.15217 2.06499 2.06602 2.23051 2.01781 2.03487 2.10505 2.09537 2.08276 2.11177 2.07809 2.09333 2.09944 2.09268 2.09107 2.09274 2.09437 2.09607 2.09135 2.09477 2.09707 -0.00128 -2.11863 2.11575 3.14115 0.00134 0.00034 -3.14076 0.00069 2.03769 -2.03584 -3.14072 -1.10372 1.10593 -3.14105 0.00011 0.00039 3.14154 -3.14088 0.00371 0.00092 -3.13768 3.14026 0.00066 -0.00090 -3.14051 0.00378 -3.13697 -3.14096 0.00148 -3.13994 0.00140 0.00077 -3.14108 0.00113 -3.14021 -3.14114 0.00071 3.14061 -0.00074 -0.00031 3.14153 -3.14055 0.00039 0.00040 3.14134 0.00001 3.14156 3.14136 -0.00027 -0.00019 3.14130 -3.14113 0.00036 0.00020 -3.14143 -3.14135 0.00021 -0.00011 3.14151 3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000474 0.000080 0.009163 0.002394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.557818e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 6 6 7 8 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 6 9 7 27 8 9 6 7 8 18 19 9 10 12 20 12 13 14 21 15 22 16 23 17 24 17 25 26 1.4945 1.4332 1.347 1.0585 1.3124 1.2362 1.5111 1.3886 1.4548 1.105 1.105 1.4996 1.4656 1.374 1.0968 1.4637 1.4276 1.4263 1.1003 1.4069 1.0955 1.4092 1.0967 1.4179 1.0953 1.4144 1.095 1.0954 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 7 6 6 7 1 1 1 5 5 18 2 2 5 3 3 5 1 1 4 8 8 12 12 12 13 10 10 11 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 2 5 5 5 6 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 14 14 14 15 15 15 16 16 16 17 17 17 9 27 7 8 8 5 18 19 18 19 19 5 9 9 5 10 10 4 7 7 12 20 20 13 14 14 11 21 21 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 110.056 103.8142 108.6239 131.5556 119.8205 104.8312 107.0696 107.0602 113.8974 113.8879 109.5344 125.9507 123.4329 110.6164 117.1624 121.929 120.9085 122.9335 105.8725 131.1938 121.1854 117.0772 121.7374 123.2919 118.3271 118.381 127.7816 115.6233 116.5951 120.6083 120.0582 119.3335 120.9907 119.07 119.9393 120.2874 119.9052 119.8075 119.9067 119.9989 120.0944 119.8259 120.0204 120.1537 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 9 9 9 6 6 27 27 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 5 5 3 3 5 5 8 8 20 20 13 13 14 14 12 12 14 14 12 12 13 13 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 9 9 7 7 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 18 19 4 7 5 9 1 18 19 1 18 19 2 9 2 9 3 10 3 10 1 4 1 4 12 20 12 20 11 21 11 21 10 21 10 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 -0.0135 -121.3242 121.2815 180.1121 -0.0295 -0.0519 -180.0138 0.0552 116.7634 -116.6367 -179.9595 -63.2513 63.3486 -180.0421 -0.0761 -0.0294 179.9366 -179.8602 0.0438 0.1238 -179.9722 180.0336 -0.1242 0.0666 -180.0912 0.0525 -179.896 -179.8468 0.2046 -179.8892 0.0837 0.0569 -179.9702 -0.0563 -180.029 -180.0945 -0.0672 179.944 -0.045 -0.0177 179.9932 -179.9429 0.0208 0.0208 179.9845 0.0022 179.9999 179.9914 -0.011 -0.0082 179.9879 -179.9716 0.0245 0.0107 -179.9881 -179.9869 0.0143 -0.0077 179.991 179.9961 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,12,10,6,11,5,8,7,9,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:27OOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s1s4s7;s8;;s10s11;s11;s11;s13;s14;s15s16;s6;s6;s10;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.598781 0.000000 4.628477 2.825185 0.000000 2.303757 2.943151 5.250208 0.000000 2.286805 2.425156 2.352889 3.419100 0.000000 1.435181 3.645324 3.705934 3.470733 1.473206 0.000000 2.300272 1.358050 2.865995 2.390651 1.330506 2.315756 0.000000 3.693013 3.013540 1.235180 4.785407 1.452204 2.582542 2.466332 0.000000 1.367497 2.496809 4.279983 1.218532 2.247939 2.291312 1.465922 3.663069 0.000000 4.307644 4.485821 2.397046 5.890721 2.490313 2.918678 3.754722 1.493966 4.691168 0.000000 6.643187 6.856035 4.313214 8.372954 4.983852 5.209860 6.238855 3.856021 7.165246 2.493882 0.000000 5.646962 5.421161 2.839867 7.148205 3.729163 4.258919 4.907609 2.461011 5.968015 1.341130 1.473906 0.000000 6.519895 7.408986 5.157012 8.488562 5.262159 5.110072 6.581235 4.427109 7.272368 2.944090 1.385360 2.467920 0.000000 7.928230 7.820680 5.113397 9.564744 6.154890 6.503371 7.350090 4.907504 8.372457 3.698060 1.385215 2.467776 2.415971 0.000000 7.745355 8.801004 6.516228 9.794892 6.627949 6.366182 7.952929 5.816539 8.582638 4.329507 2.399222 3.746916 1.394835 2.789658 0.000000 8.963282 9.150406 6.481901 10.741094 7.356899 7.530677 8.600140 6.190164 9.532821 4.873810 2.399329 3.746983 2.789891 1.394933 2.416064 0.000000 8.882908 9.585218 7.083200 10.844242 7.559538 7.471766 8.864202 6.572042 9.625764 5.127174 2.770409 4.244315 2.416076 2.415929 1.394968 1.394849 0.000000 2.057473 4.332143 4.109050 4.127950 2.151126 1.094161 3.059513 2.953663 3.014787 2.958505 5.006456 4.223704 4.853535 6.249548 6.024013 7.196537 7.099639 0.000000 2.058083 4.331661 4.108933 4.126421 2.151122 1.094050 3.059197 2.954084 3.013484 2.959205 5.015103 4.229426 4.706473 6.377365 5.909185 7.310298 7.110797 1.797339 0.000000 3.920757 4.967098 3.333720 5.825380 2.655504 2.487222 3.985661 2.221850 4.607413 1.081094 2.754866 2.114303 2.686266 4.082772 4.007667 5.051314 5.021078 2.345764 2.360478 0.000000 6.224169 5.333396 2.534289 7.444944 4.093967 4.918947 5.093077 2.664051 6.325755 2.107790 2.173499 1.087591 3.392984 2.651646 4.555892 4.034386 4.810244 4.978724 4.987798 3.076462 0.000000 5.694263 6.968132 5.030242 7.749010 4.697004 4.332418 6.013203 4.116161 6.547213 2.699769 2.179256 2.729729 1.085177 3.416246 2.124551 3.874034 3.380703 4.138985 3.798086 2.126456 3.765807 0.000000 8.272298 7.699414 4.915938 9.709251 6.319772 6.884343 7.408274 4.965850 8.555203 4.004157 2.162329 2.699540 3.406556 1.086678 3.876245 2.145229 3.394706 6.672749 6.878743 4.608609 2.445029 4.329061 0.000000 7.944519 9.382468 7.282238 10.095452 7.107280 6.638938 8.430474 6.469143 8.904410 4.993850 3.385567 4.620433 2.154591 3.875789 1.086142 3.399999 2.153740 6.281308 6.074875 4.477651 5.505447 2.437272 4.962366 0.000000 9.963856 9.958300 7.226997 11.680956 8.284040 8.534236 9.492388 7.058062 10.482077 5.817006 3.385381 4.620066 3.875981 2.154333 3.400245 1.086091 2.154016 8.184815 8.356530 6.070409 4.726707 4.960035 2.467050 4.296737 0.000000 9.835165 10.660998 8.169194 11.849362 8.602469 8.441784 9.915075 7.647510 10.632182 6.192307 3.856494 5.330400 3.400256 3.400198 2.154167 2.154113 1.086086 8.033221 8.044552 6.025748 5.877518 4.270357 4.289250 2.480257 2.480846 0.000000 4.194650 0.971975 2.048496 3.877551 2.502272 3.918088 1.903409 2.576853 3.279368 4.065668 6.284511 4.817523 6.979924 7.147947 8.368110 8.508892 9.048016 4.539032 4.538858 4.730726 4.581526 6.661087 6.939616 9.034398 9.264574 10.132446 0.000000 1.4415273 0.1777404 0.1592515 -10.00891 -10.00383 -9.98880 -9.93916 -9.93794 -9.93678 -9.92670 -9.92661 -9.92651 -9.92646 -9.92571 -9.92536 -1.05738 -1.02030 -0.99083 -0.97175 -0.81868 -0.78907 -0.75691 -0.71162 -0.70675 -0.69409 -0.63922 -0.59855 -0.57823 -0.56567 -0.55162 -0.51940 -0.49843 -0.49021 -0.48462 -0.45675 -0.44526 -0.43593 -0.42571 -0.40556 -0.40187 -0.39929 -0.39844 -0.39357 -0.37811 -0.36580 -0.35857 -0.35771 -0.35285 -0.32802 -0.32558 -0.32196 -0.29434 -0.27551 -0.25429 -0.24524 -0.24403 -0.23552 -0.22906 -0.13506 -0.08533 -0.05965 -0.03238 0.01143 0.02919 0.05215 0.05427 0.06559 0.07406 0.09153 0.10890 0.11260 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82729 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2.103251 4.373050 4.301409 4.228374 2.203798 1.104990 3.116744 3.125190 3.121315 3.333259 5.546782 4.657370 5.430407 6.913574 6.693369 7.947084 7.855393 1.805135 0.000000 4.324139 4.945775 3.382203 6.171237 2.725721 2.833067 4.107824 2.194134 4.935067 1.096764 2.856477 2.162463 2.857528 4.254656 4.227248 5.276849 5.268696 2.768555 2.773304 0.000000 6.402218 4.997036 2.472380 7.466073 4.071543 5.136567 4.977642 2.621839 6.355121 2.099082 2.189737 1.100287 3.499608 2.647045 4.651931 4.054806 4.877689 5.316880 5.315342 3.097457 0.000000 6.333598 7.107676 5.220937 8.335069 4.940430 4.853825 6.322019 4.243425 7.102176 2.815801 2.191998 2.793352 1.095463 3.449467 2.165472 3.926361 3.437727 4.560633 4.565172 2.214788 3.875320 0.000000 8.620420 7.335662 4.805091 9.821264 6.361896 7.256500 7.338241 4.938926 8.690303 4.047378 2.181084 2.674133 3.444144 1.096654 3.918937 2.175119 3.438264 7.294754 7.294410 4.739053 2.366379 4.356706 0.000000 8.754486 9.536169 7.470784 10.813346 7.426047 7.296169 8.803674 6.637629 9.583103 5.175020 3.453426 4.712040 2.171522 3.917608 1.095325 3.442144 2.180423 6.921454 6.926562 4.701036 5.623887 2.489608 5.014259 0.000000 10.536575 9.720849 7.200873 12.007112 8.449544 9.081995 9.571462 7.114688 10.823279 5.946597 3.457686 4.655317 3.925960 2.174392 3.444347 1.095002 2.180107 8.969441 8.970789 6.305119 4.728635 5.021360 2.504024 4.348327 0.000000 10.594593 10.637559 8.263794 12.429894 8.876600 9.100533 10.174614 7.778893 11.197443 6.371914 3.944271 5.406896 3.440642 3.437725 2.182787 2.181080 1.095410 8.822432 8.826059 6.293014 5.951823 4.338218 4.344366 2.510430 2.513741 0.000000 4.218262 1.058529 1.574037 4.056212 2.416886 3.873688 1.901519 2.308563 3.328812 3.734379 5.875511 4.411836 6.766937 6.669696 8.144226 8.067294 8.722256 4.512165 4.510749 4.487755 4.038501 6.542418 6.343974 8.896196 8.765631 9.817270 0.000000 1.5245483 0.1646506 0.1487454 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6365 LenP2D= 21144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.81D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -800.930291895386 -800.799296863534 0.130995031851 -801.116609243114 -0.317312379580 -801.129143088050 -0.012533844936 -801.222852004918 -0.093708916867 -801.229519276387 -0.006667271470 -801.231853189608 -0.002333913221 -801.232038783653 -0.000185594045 -801.232066052864 -0.000027269210 -801.232070805990 -0.000004753127 -801.232194729062 -0.000123923072 -801.232194763721 -0.000000034659 -801.232194892334 -0.000000128613 -801.232194955513 -0.000000063179 -801.232194965158 -0.000000009645 -801.232194965540 -0.000000000381 -801.232194965584 -0.000000000044 -801.232194965587 -0.000000000004 -801.232194966 18 7.988544689259e+02 -4.012787014763e+03 1.342084772934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 4160749568 MDV= 3995990420 LenX= 3995990420 LenY= 3995953879 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.35360822e+00 -4.35381053e-01 -2.78381459e-02 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010354885 -0.037583356 -0.002973525 -0.026900112 -0.020039478 -0.001834055 -0.012682021 0.068723579 0.005363437 -0.039181225 -0.010674137 -0.001075149 0.052928555 0.011895798 0.001170663 0.011910925 -0.008007491 -0.000851713 -0.016330488 0.019338302 0.001627998 0.023434592 -0.065387064 -0.004328827 -0.020431137 0.025354565 0.001653627 -0.027102902 0.007637903 0.000732890 -0.043775909 0.015263281 0.002261239 0.030210329 0.005084395 -0.000696888 0.010936702 -0.026910688 0.004706265 0.018137271 0.013242646 -0.003404867 -0.001898646 -0.011867000 0.002817931 0.009134978 0.008736509 -0.004204451 0.013430860 -0.004669095 -0.001140749 0.004553575 -0.004164813 -0.004749606 0.004427785 -0.005012385 0.004208643 -0.000182224 -0.008904191 -0.000980604 -0.005514959 0.007924277 -0.001019932 -0.007530421 0.000271860 0.001624678 -0.003683288 0.005671353 -0.000676421 0.001052937 -0.006088241 0.001669578 0.005009661 0.003442543 -0.001639067 0.005998086 -0.002443801 -0.000010276 0.024401958 0.019164729 0.001749180 0.068723579 0.017989801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -801.260974574423 -801.261566603804 -0.000592029381 -801.261176362391 0.000390241413 -801.261591885171 -0.000415522780 -801.261621109725 -0.000029224554 -801.261662326749 -0.000041217023 -801.261660933858 0.000001392891 -801.261662617534 -0.000001683676 -801.261662611832 0.000000005702 -801.261662640543 -0.000000028711 -801.261662643525 -0.000000002983 -801.261662643654 -0.000000000129 -801.261662643671 -0.000000000017 -801.261662643675 -0.000000000004 -801.261662644 14 7.975236221711e+02 -3.967973382023e+03 1.320579358936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 4160749568 MDV= 3995990420 LenX= 3995990420 LenY= 3995953879 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821703 -18.813269 -18.778223 -18.776757 -10.044342 -10.014592 -10.010086 -9.991137 -9.949827 -9.949483 -9.947863 -9.938666 -9.938620 -9.938428 -9.937337 -9.936457 -9.935031 -1.023600 -1.003839 -0.959520 -0.955488 -0.811134 -0.770162 -0.753408 -0.706532 -0.702167 -0.683937 -0.636924 -0.598839 -0.577171 -0.556352 -0.538112 -0.511851 -0.494545 -0.477931 -0.463374 -0.457711 -0.439407 -0.437678 -0.426548 -0.406446 -0.400954 -0.398361 -0.394695 -0.383058 -0.382414 -0.362862 -0.360640 -0.349071 -0.343353 -0.336326 -0.326048 -0.317719 -0.296406 -0.269042 -0.257019 -0.250688 -0.241645 -0.235073 -0.232006 -0.145440 -0.096939 -0.066482 -0.042032 0.002607 0.010513 0.040679 0.058871 0.065966 0.072643 0.080805 0.096550 0.104036 0.110163 0.116684 0.132944 0.137511 0.141277 0.156340 0.169377 0.180107 0.181765 0.187876 0.193501 0.212565 0.220252 0.223828 0.224684 0.241247 0.241648 0.249316 0.261791 0.264981 0.270905 0.277774 0.288059 0.289823 0.300617 0.300741 0.317471 0.323177 0.328952 0.342051 0.344264 0.353002 0.356212 0.356671 0.362890 0.377220 0.389993 0.390138 0.396931 0.400749 0.409690 0.420803 0.426505 0.442207 0.447248 0.464132 0.467281 0.475109 0.485878 0.494125 0.500524 0.508274 0.534393 0.543312 0.567246 0.587398 0.603978 0.624287 0.637933 0.670479 0.687808 0.695248 0.714907 0.733738 0.737235 0.746809 0.763383 0.784607 0.808778 0.831453 0.841765 0.863379 0.872021 0.881330 0.894674 0.910386 0.922587 0.952181 0.969067 0.994840 1.006748 1.026480 1.039057 1.053853 1.071657 1.084799 1.114526 1.131666 1.165026 1.175511 1.228404 1.248421 1.267996 1.339743 1.417843 1.460724 1.621352 1.629273 1.709697 1.755953 22.230909 22.376753 22.456240 22.474301 22.523384 22.526033 22.534398 22.581459 22.631840 22.660170 22.729278 22.732139 22.755804 41.472690 41.501339 41.524519 41.539747 29.116452 29.115590 29.117846 29.116739 15.955937 15.955830 15.953674 15.957741 15.954419 15.954094 15.951346 15.952767 15.954619 15.955975 15.954567 15.955609 15.955621 2.409587 2.559155 2.653465 2.709537 1.496241 1.858526 1.636874 1.614605 1.682726 1.765505 1.736051 1.577431 1.432940 1.596247 1.903234 1.565891 1.114540 1.629331 1.121461 1.626653 1.564687 1.500811 1.488555 1.666315 1.452261 1.539157 1.374970 1.421733 2.353189 1.059375 1.441005 2.362521 1.840681 1.463877 1.396947 2.319908 1.230741 2.389104 1.137709 2.455637 1.780904 2.476987 1.475914 1.840404 1.716258 1.385496 1.791540 1.952309 2.141757 2.057612 1.578929 1.303352 1.502796 1.661545 1.524314 1.294437 1.233915 1.186859 2.359099 1.455237 1.583005 1.695344 1.626497 1.675079 1.989213 1.432817 1.881979 1.265589 1.625407 1.108376 1.786044 1.399120 1.275719 1.368408 1.877527 1.594680 1.300149 2.014722 1.641539 1.397328 1.354837 2.093952 1.744081 1.420007 2.234853 1.340768 1.578824 1.657741 1.371527 1.981771 1.747139 2.163633 1.768771 1.498225 1.971276 1.435708 2.124391 2.287544 2.067902 2.317137 1.497905 2.559573 1.509697 2.145318 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176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13250 0.85918 0.96275 0.89308 0.99001 1.12862 1.26389 0.19986 0.32596 0.46122 1.13235 0.85935 0.95626 0.89641 1.21600 1.01268 1.21282 0.36299 0.21562 0.46726 1.13248 0.85927 0.95980 0.90355 1.28902 1.03107 1.05787 0.47881 0.23205 0.41737 1.13257 0.85907 0.98511 0.85100 1.06182 1.29671 1.00488 0.19682 0.43225 0.35223 1.17422 0.81393 0.74363 0.40827 0.91362 0.88772 0.84180 -0.05304 -0.08513 0.27325 1.17437 0.81413 0.74352 0.67378 0.69593 0.92243 0.98505 0.06741 0.10964 0.21669 1.17442 0.81389 0.77159 0.38537 0.94874 0.81651 0.77477 0.07448 0.05828 0.18921 1.17456 0.81376 0.78337 0.36188 0.94678 0.83654 0.70894 0.00000 -0.00116 0.16937 1.17459 0.81392 0.80179 0.24131 0.89105 0.81241 0.75420 0.05219 0.12969 0.15877 1.17433 0.81392 0.74881 0.55342 0.90959 0.93099 0.79053 0.01337 0.11386 0.26947 1.17437 0.81394 0.75736 0.42350 0.91145 0.91763 0.77534 -0.13322 -0.31950 0.21273 1.17446 0.81386 0.76371 0.57242 0.92729 0.96726 0.68652 -0.02786 0.15997 0.20227 1.17439 0.81400 0.75349 0.56170 0.93618 0.92175 0.74895 0.11783 0.10537 0.23620 1.17442 0.81401 0.75628 0.55860 0.92259 0.93836 0.73944 0.05850 0.17426 0.24024 1.17441 0.81410 0.75551 0.53288 0.91348 0.94223 0.74899 -0.02825 0.14108 0.24004 1.17441 0.81413 0.75511 0.53688 0.93212 0.92522 0.74936 0.07648 0.03347 0.23766 1.17445 0.81413 0.75956 0.53631 0.94256 0.91441 0.73456 0.13119 -0.01397 0.23331 0.50878 0.24424 0.50876 0.24411 0.51614 0.25957 0.50851 0.21896 0.51732 0.25512 0.51452 0.24362 0.51497 0.25004 0.51488 0.24739 0.51466 0.24656 0.42645 0.17623 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C C C H H H H H H H H H H -0.217069 -0.331737 -0.361278 -0.172475 0.081742 -0.402952 -0.007245 0.205971 0.170076 -0.318293 0.466398 -0.239911 -0.369865 -0.376691 -0.234482 -0.234835 -0.226515 0.246971 0.247134 0.224285 0.272529 0.227553 0.241855 0.234995 0.237736 0.238779 0.397325 0.00000 3.78195691e+00 -8.93039373e-01 4.94589227e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.6128 -2.2699 0.1257 9.8779 -122.1704 -94.9399 -100.2911 0.1551 -0.0659 -0.3032 -16.3699 10.8606 5.5094 0.1551 -0.0659 -0.3032 401.5203 -10.9926 3.4479 44.8991 10.6072 -0.8383 -27.8741 -2.0249 1.2246 -4.7411 -8532.4923 -876.2383 -112.4484 -87.8825 12.9308 -12.0193 23.7474 9.4071 26.3822 -1434.6436 -1377.6523 -172.3776 4.4926 5.2947 11.9280 0 -801.2616626 5.607E-9 1.479E-4 -12.1706447,8.0745748,4.0960699,0.1153255,-0.0489933,-0.2254304 C01 [X(C13H10O4)] 3.7819569 -0.8930394 0.0494589 @ -0.000166204 0.000384653 -0.000104476 -0.000433512 -0.000246565 0.000034028 0.000023013 0.000052781 -0.000083956 -0.000095999 0.000011037 -0.000121590 0.000361504 -0.000212073 -0.000042846 -0.000047394 -0.000062800 -0.000067414 -0.000217946 0.000289043 -0.000123042 0.000080626 -0.000095881 0.000321201 0.000200766 -0.000496110 0.000348797 -0.000145014 0.000083687 -0.000082300 -0.000266326 0.000040790 0.000028719 0.000233911 -0.000028469 -0.000011742 0.000141343 -0.000076779 -0.000014430 0.000093093 0.000021699 -0.000000848 -0.000053965 0.000017185 -0.000012134 -0.000011564 0.000015905 0.000012719 0.000007110 0.000015987 -0.000005273 0.000003420 -0.000008125 0.000003938 -0.000019483 -0.000007512 -0.000001549 -0.000034450 -0.000000193 -0.000026110 -0.000015363 -0.000003896 -0.000012884 -0.000013891 0.000009536 0.000003493 -0.000011922 0.000007436 0.000015823 -0.000007562 0.000005740 -0.000004098 -0.000004212 0.000006909 0.000001501 0.000002143 0.000008110 -0.000002943 0.000397875 0.000267905 -0.000052586 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,12,10,6,11,5,8,7,9,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:27OOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s1s4s7;s8;;s10s11;s11;s11;s13;s14;s15s16;s6;s6;s10;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000097753 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,12,10,6,11,5,8,7,9,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:27OOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s1s4s7;s8;;s10s11;s11;s11;s13;s14;s15s16;s6;s6;s10;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3489.inp" -scrdir="/scratch/" chk=000097753-Freq.chk nprocshared=8 mem=31GB #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 000097753 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 16 16 16 16 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000490 0.000147 0.011389 0.004037 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.767519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.6087810497 190 448 190 60 60 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,12,10,6,11,5,8,7,9,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:27OOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s1s4s7;s8;;s10s11;s11;s11;s13;s14;s15s16;s6;s6;s10;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633196 0.000000 4.682706 2.530793 0.000000 2.347066 3.062062 5.210229 0.000000 2.381856 2.436967 2.362641 3.581555 0.000000 1.494545 3.667225 3.824103 3.579614 1.511093 0.000000 2.340660 1.346992 2.744733 2.493759 1.388598 2.356227 0.000000 3.819761 2.907951 1.312354 4.902240 1.454847 2.704921 2.460488 0.000000 1.433233 2.507811 4.229661 1.236170 2.375611 2.399373 1.499624 3.751878 0.000000 4.614616 4.372764 2.429954 6.122206 2.540682 3.212557 3.802894 1.465597 4.910214 0.000000 7.088349 6.697794 4.331228 8.669342 5.088010 5.626134 6.311638 3.871681 7.458618 2.548438 0.000000 5.973506 5.244354 2.871801 7.352474 3.798211 4.585998 4.934259 2.474145 6.169267 1.374021 1.463679 0.000000 7.154702 7.461129 5.311663 9.018176 5.501339 5.660380 6.842043 4.553363 7.782721 3.090978 1.427635 2.544500 0.000000 8.400161 7.593977 5.096190 9.832743 6.278138 6.965479 7.400029 4.941659 8.650583 3.791656 1.426343 2.481546 2.451211 0.000000 8.473864 8.860419 6.659795 10.398311 6.900974 6.984849 8.247155 5.954013 9.162149 4.494611 2.462247 3.822674 1.406851 2.822288 0.000000 9.551685 8.976060 6.493261 11.115161 7.538280 8.081804 8.719007 6.259851 9.913015 5.006549 2.467849 3.786123 2.830957 1.409220 2.450728 0.000000 9.587775 9.543135 7.170189 11.373715 7.809574 8.093561 9.095228 6.689695 10.144208 5.292763 2.848865 4.311551 2.449859 2.444204 1.417914 1.414430 0.000000 2.103366 4.374267 4.302478 4.229611 2.203904 1.104979 3.117669 3.124794 3.121696 3.331718 5.545359 4.657184 5.426970 6.912811 6.689311 7.945335 7.852207 0.000000 2.103250 4.373050 4.301409 4.228374 2.203798 1.104990 3.116744 3.125190 3.121315 3.333259 5.546782 4.657371 5.430408 6.913574 6.693369 7.947084 7.855393 1.805135 0.000000 4.324139 4.945775 3.382202 6.171236 2.725720 2.833066 4.107823 2.194134 4.935067 1.096764 2.856477 2.162463 2.857528 4.254657 4.227247 5.276849 5.268696 2.768554 2.773305 0.000000 6.402218 4.997036 2.472380 7.466073 4.071543 5.136567 4.977642 2.621839 6.355122 2.099082 2.189737 1.100288 3.499608 2.647045 4.651931 4.054806 4.877689 5.316880 5.315343 3.097457 0.000000 6.333597 7.107676 5.220937 8.335068 4.940429 4.853825 6.322018 4.243425 7.102176 2.815801 2.191998 2.793352 1.095464 3.449467 2.165472 3.926361 3.437727 4.560633 4.565172 2.214788 3.875320 0.000000 8.620420 7.335662 4.805092 9.821264 6.361896 7.256500 7.338241 4.938926 8.690304 4.047379 2.181084 2.674133 3.444144 1.096654 3.918937 2.175119 3.438264 7.294754 7.294411 4.739054 2.366380 4.356706 0.000000 8.754486 9.536169 7.470783 10.813346 7.426046 7.296169 8.803674 6.637629 9.583104 5.175020 3.453427 4.712040 2.171522 3.917609 1.095325 3.442144 2.180424 6.921453 6.926563 4.701037 5.623887 2.489609 5.014260 0.000000 10.536574 9.720849 7.200873 12.007111 8.449543 9.081995 9.571462 7.114688 10.823279 5.946597 3.457685 4.655317 3.925960 2.174391 3.444347 1.095002 2.180106 8.969441 8.970789 6.305119 4.728634 5.021359 2.504024 4.348327 0.000000 10.594593 10.637560 8.263794 12.429893 8.876600 9.100533 10.174613 7.778893 11.197443 6.371914 3.944271 5.406896 3.440642 3.437725 2.182788 2.181080 1.095410 8.822432 8.826060 6.293015 5.951824 4.338218 4.344366 2.510431 2.513740 0.000000 4.218262 1.058529 1.574037 4.056212 2.416886 3.873687 1.901519 2.308563 3.328812 3.734378 5.875511 4.411836 6.766937 6.669696 8.144226 8.067293 8.722256 4.512165 4.510748 4.487755 4.038501 6.542417 6.343975 8.896196 8.765631 9.817270 0.000000 C13H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,12,10,6,11,5,8,7,9,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:27OOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s1s4s7;s8;;s10s11;s11;s11;s13;s14;s15s16;s6;s6;s10;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5245484 0.1646506 0.1487454 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6365 LenP2D= 21144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.81D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -800.977478804367 -800.770692496636 0.206786307731 -801.134942421376 -0.364249924741 -801.135996344603 -0.001053923227 -801.212490435758 -0.076494091155 -801.259547553474 -0.047057117716 -801.260973127653 -0.001425574178 -801.261511020448 -0.000537892796 -801.261638662994 -0.000127642546 -801.261656310266 -0.000017647272 -801.261679763338 -0.000023453072 -801.261676451884 0.000003311455 -801.261680183552 -0.000003731669 -801.261680246730 -0.000000063178 -801.261680281232 -0.000000034502 -801.261680287860 -0.000000006627 -801.261680288482 -0.000000000622 -801.261680288542 -0.000000000060 -801.261680288554 -0.000000000012 -801.261680289 19 7.975234858785e+02 -3.967973096707e+03 1.320579149490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243301. IVT= 129876 IEndB= 129876 NGot= 4160749568 MDV= 3995990108 LenX= 3995990108 LenY= 3995953567 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749104 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121629. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 1.64D+03 3.68D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 3.14D+02 4.07D+00. 81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 1.14D+00 1.08D-01. 81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 9.00D-04 2.52D-03. 67 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 3.67D-07 6.48D-05. 18 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 3.18D-11 7.32D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 3.71D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 411 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.734 -16.008 148.705 0.014 0.044 62.720 762.005 -65.440 330.124 0.127 0.113 93.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT967.100S 2017-06-21T21:10:59.000+02:00 -18.82171 -18.81327 -18.77822 -18.77676 -10.04434 -10.01460 -10.01009 -9.99114 -9.94983 -9.94949 -9.94787 -9.93867 -9.93863 -9.93843 -9.93734 -9.93646 -9.93504 -1.02360 -1.00384 -0.95952 -0.95549 -0.81114 -0.77016 -0.75341 -0.70653 -0.70217 -0.68394 -0.63693 -0.59884 -0.57717 -0.55635 -0.53811 -0.51185 -0.49455 -0.47793 -0.46338 -0.45771 -0.43941 -0.43768 -0.42655 -0.40645 -0.40096 -0.39836 -0.39469 -0.38306 -0.38242 -0.36287 -0.36064 -0.34907 -0.34335 -0.33633 -0.32605 -0.31772 -0.29641 -0.26904 -0.25702 -0.25069 -0.24165 -0.23507 -0.23201 -0.14544 -0.09694 -0.06649 -0.04203 0.00260 0.01051 0.04067 0.05887 0.06596 0.07264 0.08080 0.09655 0.10403 0.11016 0.11668 0.13294 0.13750 0.14127 0.15634 0.16937 0.18010 0.18176 0.18787 0.19348 0.21256 0.22024 0.22377 0.22468 0.24124 0.24160 0.24930 0.26179 0.26497 0.27086 0.27776 0.28804 0.28980 0.30061 0.30074 0.31746 0.32316 0.32894 0.34204 0.34423 0.35298 0.35620 0.35664 0.36289 0.37722 0.38999 0.39014 0.39693 0.40074 0.40968 0.42080 0.42649 0.44219 0.44725 0.46413 0.46728 0.47511 0.48588 0.49413 0.50054 0.50827 0.53440 0.54332 0.56724 0.58740 0.60398 0.62428 0.63799 0.67048 0.68779 0.69524 0.71492 0.73373 0.73723 0.74680 0.76338 0.78460 0.80877 0.83146 0.84177 0.86338 0.87202 0.88132 0.89467 0.91036 0.92258 0.95215 0.96904 0.99485 1.00673 1.02648 1.03901 1.05385 1.07165 1.08479 1.11451 1.13164 1.16502 1.17549 1.22839 1.24841 1.26798 1.33973 1.41781 1.46072 1.62135 1.62927 1.70970 1.75596 22.23091 22.37675 22.45624 22.47430 22.52338 22.52603 22.53440 22.58145 22.63184 22.66017 22.72927 22.73214 22.75580 41.47269 41.50134 41.52452 41.53975 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C C C H H H H H H H H H H -0.217045 -0.331746 -0.361267 -0.172471 0.081730 -0.402980 -0.007220 0.205944 0.170073 -0.318298 0.466367 -0.239920 -0.369861 -0.376696 -0.234499 -0.234833 -0.226504 0.246980 0.247141 0.224299 0.272533 0.227562 0.241870 0.235009 0.237740 0.238776 0.397313 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.217045 0.065568 -0.361267 -0.172471 0.081730 0.091141 -0.007220 0.205944 0.170073 -0.093999 0.466367 0.032612 -0.142299 -0.134826 0.000511 0.002907 0.012272 0.00000 3.78526771e+00 -8.80483812e-01 1.41124551e-03 3.68734123e+02 -1.60078132e+01 1.48704728e+02 1.40084628e-02 4.36082808e-02 6.27196362e+01 -2.3494 -0.0009 -0.0008 -0.0007 4.2683 13.0050 31.2050 41.7720 51.2126 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1280 41.7457 51.2089 92.3633 142.9016 157.0286 162.5603 198.0295 207.7668 279.5629 282.6907 293.4987 304.7391 401.7322 426.7904 476.4118 482.5124 499.2873 562.1711 582.3867 604.2579 614.8750 680.7878 699.3406 725.6152 742.1083 742.8242 778.4929 847.0764 851.4138 884.9735 914.4000 931.2503 932.3482 982.6824 985.6605 989.5544 994.0820 1001.3127 1009.0338 1014.5351 1025.3659 1085.7376 1132.2445 1135.6748 1176.8454 1191.4838 1218.9512 1246.3850 1256.7138 1304.2245 1309.4360 1325.4308 1337.4208 1387.4741 1421.7950 1444.9859 1461.3685 1487.2611 1523.8253 1579.4975 1589.5236 1610.0376 1633.4272 1717.2571 2508.1410 3005.3614 3061.6453 3102.5862 3126.1688 3129.3244 3133.3771 3144.6427 3156.0739 3171.0061 4.8433 5.5710 6.3230 5.5747 8.0682 5.3538 4.8063 6.9551 3.2215 3.4160 2.8399 5.7518 9.1522 2.7402 7.2956 4.3351 6.6358 4.1818 6.9738 6.0682 11.6864 6.4830 3.3425 2.0332 6.3199 8.5254 5.4710 2.0572 1.2850 5.0956 1.7683 5.3224 1.4158 9.0194 1.3852 5.9354 6.1224 1.7009 1.3166 1.0819 1.2591 2.2000 1.6163 1.0656 3.2947 1.0691 1.1314 1.6404 2.9671 2.3427 1.5283 1.5709 2.5523 1.4015 6.7458 4.4656 2.4635 1.1084 2.4158 3.2154 5.5452 5.5809 5.9914 5.5148 12.5917 1.0710 1.0572 1.1078 1.0904 1.0899 1.0867 1.0871 1.0917 1.0965 1.1016 0.0028 0.0057 0.0098 0.0280 0.0971 0.0778 0.0748 0.1607 0.0819 0.1573 0.1337 0.2919 0.5008 0.2606 0.7830 0.5797 0.9103 0.6142 1.2985 1.2126 2.5141 1.4441 0.9127 0.5859 1.9605 2.7663 1.7786 0.7346 0.5432 2.1763 0.8160 2.6220 0.7234 4.6194 0.7881 3.3975 3.5323 0.9903 0.7778 0.6490 0.7636 1.3628 1.1226 0.8049 2.5037 0.8724 0.9463 1.4361 2.7158 2.1800 1.5317 1.5870 2.6418 1.4769 7.6513 5.3187 3.0307 1.3947 3.1484 4.3990 8.1509 8.3079 9.1506 8.6693 21.8778 3.9695 5.6258 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