Gaussian 09 GINC-KIMIK2077 CBGUSER 000074845 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:14,9,12,10,11,6,7,5,15,4,8,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,14.1/rA:26OO1N1C3C3C3C3C3CC3C3C3C3CC2HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1;s6;s7;s10s11;s1s2s8;s9;s3s8;s5;s6;s7;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-572.inp" -scrdir="/scratch/" chk=000074845.chk nprocshared=4 mem=3GB #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 000074845 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 14 14 14 9 13 13 15 5 6 7 8 16 10 17 11 18 13 15 14 19 20 12 21 12 22 23 24 25 26 1.4316 1.3623 1.2232 1.1605 1.4302 1.4073 1.4073 1.3473 1.087 1.3948 1.0882 1.395 1.0881 1.4956 1.4284 1.5139 1.0958 1.0956 1.3947 1.086 1.3949 1.0861 1.0861 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 4 4 8 4 4 10 4 4 11 5 5 13 1 1 1 14 14 19 6 6 12 7 7 12 10 10 11 1 1 2 9 9 9 24 24 25 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 6 7 7 8 16 16 10 17 17 11 18 18 13 15 15 14 19 20 19 20 20 12 21 21 12 22 22 11 23 23 2 8 8 24 25 26 25 26 26 115.6893 120.8573 120.8634 118.2793 123.8729 114.7244 121.4024 120.8655 120.2812 118.8533 120.8509 120.2748 118.8743 116.3427 123.0815 120.5628 109.0071 109.461 109.4602 109.75 109.7488 109.3996 119.9945 120.011 119.9945 119.9998 120.0088 119.9914 120.0101 119.9977 119.9922 125.7067 109.5855 124.7077 110.9627 110.6005 110.5934 108.859 108.8478 106.8636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 3 3 15 15 8 8 6 6 -1 -2 180.1423 estimate D2E/DX2|estimate D2E/DX2 180.1625 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 13 13 13 9 9 6 6 7 7 5 5 7 7 5 5 6 6 4 4 16 16 4 4 17 17 4 4 18 18 5 5 15 15 1 1 1 19 19 19 20 20 20 6 6 21 21 7 7 22 22 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 14 19 20 2 8 8 16 8 16 10 17 10 17 11 18 11 18 13 15 13 15 12 21 12 21 12 22 12 22 1 2 1 2 24 25 26 24 25 26 24 25 26 11 23 11 23 10 23 10 23 -179.9965 -59.9451 59.9541 -0.011 -179.911 -87.693 92.526 92.3008 -87.4801 -179.9906 -0.0515 0.0155 179.9546 179.9932 0.0241 -0.0128 -179.982 179.3801 0.6851 -0.853 -179.548 -0.0135 179.9964 -179.9535 0.0564 0.0082 179.9987 179.9778 -0.0317 -178.8263 1.2726 -0.0962 -179.9973 179.9955 -59.087 59.0968 60.1227 -178.9598 -60.776 -60.1335 60.7841 178.9679 0.0085 -179.9925 179.9986 -0.0023 -0.0058 179.9951 -179.9964 0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5638 LenP2D= 18944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.04D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00495 0.00583 0.00813 0.01027 0.01689 0.01993 0.02059 0.02073 0.02091 0.02143 0.02152 0.02154 0.02158 0.02177 0.02189 0.02625 0.02986 0.04876 0.05470 0.05662 0.05726 0.05826 0.08015 0.08497 0.10302 0.13556 0.15616 0.15904 0.15984 0.16000 0.16000 0.16006 0.16026 0.16043 0.16300 0.20211 0.21913 0.21991 0.22218 0.23290 0.23607 0.24248 0.25171 0.25276 0.26399 0.29719 0.31718 0.34056 0.34156 0.34218 0.34238 0.34288 0.34429 0.35001 0.35032 0.35203 0.35266 0.35279 0.36310 0.37974 0.41112 0.41275 0.41823 0.44257 0.45183 0.46113 0.47089 0.49700 0.52052 0.60279 0.88870 1.06804 RFO step: Lambda=-1.74349951D-07. 1 2 3 0.00204072 0.00000250 0.00000000 0.00000143 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.83019 2.62164 2.37436 2.26300 2.75975 2.70102 2.70232 2.61412 2.08055 2.66021 2.06480 2.65971 2.07273 2.83562 2.70944 2.88015 2.08813 2.08838 2.67667 2.06955 2.67428 2.06928 2.07029 2.08864 2.08442 2.08441 2.02889 2.18245 2.03631 2.06442 2.29844 2.01393 1.97082 2.10024 2.10184 2.08110 2.11498 2.07705 2.09115 2.04142 2.18303 2.05873 1.86039 1.88706 1.88518 1.96984 1.96831 1.88961 2.10523 2.08558 2.09238 2.09091 2.09486 2.09742 2.09059 2.09594 2.09665 2.16369 1.94011 2.17939 1.91410 1.93590 1.93637 1.89275 1.89286 1.89075 3.14165 3.14184 -3.11662 -0.99418 1.04698 -0.00126 3.14137 0.00598 -3.13658 -3.13481 0.00582 -3.14115 0.00063 -0.00038 3.14140 3.14084 -0.00020 0.00000 -3.14104 3.14080 0.00077 0.00015 -3.13988 0.00054 -3.14119 -3.14124 0.00022 0.00022 -3.14137 3.14126 -0.00033 -3.13915 0.00350 0.00100 -3.13954 -3.13462 -1.04441 1.05792 1.07957 -3.11341 -1.01108 -1.06879 1.02142 3.12375 -0.00031 3.14136 3.14141 -0.00010 -0.00007 3.14144 3.14152 -0.00015 -0.00002 0.00001 0.00001 -0.00005 0.00008 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00005 0.00000 0.00003 0.00002 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00005 0.00001 -0.00009 0.00004 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00000 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 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00004 -0.00005 -0.00004 0.00003 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00004 -0.00002 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00019 -0.00002 -0.00024 -0.00024 -0.00025 0.00000 0.00004 0.00054 0.00031 0.00049 0.00027 -0.00001 0.00002 0.00003 0.00007 -0.00001 0.00002 -0.00005 -0.00002 -0.00024 0.00014 -0.00002 0.00036 0.00002 0.00005 -0.00002 0.00002 0.00002 0.00003 -0.00001 0.00001 0.00022 0.00026 -0.00013 -0.00009 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 -0.00005 0.00000 -0.00008 -0.00003 0.00003 -0.00002 0.00002 -0.00004 -0.00013 0.00005 -0.00003 -0.00011 0.00027 0.00003 -0.00014 -0.00002 -0.00004 0.00005 -0.00001 0.00016 0.00000 0.00010 0.00002 0.00016 0.00003 0.00000 0.00006 0.00002 -0.00005 0.00002 0.00003 -0.00001 0.00002 0.00002 0.00003 -0.00019 0.00010 0.00009 -0.00033 0.00012 0.00021 -0.00005 -0.00001 0.00006 -0.00005 0.00016 -0.00011 -0.00001 0.00002 0.00000 -0.00005 -0.00007 0.00015 -0.00011 0.00006 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00007 0.00007 0.00000 0.00012 -0.00014 -0.00006 0.00005 0.00004 -0.00001 0.00041 -0.00043 -0.00408 -0.00428 -0.00421 0.00061 -0.00017 0.00258 0.00237 0.00149 0.00129 -0.00057 -0.00047 0.00053 0.00063 0.00009 0.00040 -0.00091 -0.00061 0.00073 -0.00048 0.00093 -0.00027 0.00006 0.00019 -0.00004 0.00009 0.00070 0.00040 0.00039 0.00010 0.00007 -0.00071 0.00119 0.00040 -0.00006 0.00000 -0.00014 0.00013 0.00018 0.00004 0.00013 0.00019 0.00004 -0.00029 -0.00004 -0.00042 -0.00016 -0.00009 -0.00034 0.00021 -0.00005 -0.00014 0.00006 -0.00003 -0.00013 0.00029 0.00003 -0.00017 -0.00003 -0.00004 0.00004 -0.00002 0.00016 0.00000 0.00008 0.00002 0.00017 0.00003 0.00000 0.00006 0.00002 -0.00007 0.00002 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00018 0.00007 0.00011 -0.00034 0.00013 0.00021 -0.00007 0.00001 0.00006 -0.00005 0.00017 -0.00012 -0.00002 0.00003 -0.00001 -0.00005 -0.00006 0.00017 -0.00012 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00007 0.00006 0.00000 0.00014 -0.00016 -0.00008 0.00005 0.00004 0.00001 0.00022 -0.00045 -0.00432 -0.00453 -0.00446 0.00061 -0.00012 0.00311 0.00268 0.00199 0.00155 -0.00059 -0.00045 0.00056 0.00070 0.00009 0.00042 -0.00096 -0.00063 0.00049 -0.00034 0.00091 0.00009 0.00008 0.00024 -0.00006 0.00010 0.00072 0.00044 0.00038 0.00011 0.00029 -0.00045 0.00106 0.00031 -0.00005 0.00001 -0.00014 0.00013 0.00019 0.00004 0.00016 0.00022 0.00007 -0.00034 -0.00003 -0.00050 -0.00019 -0.00005 -0.00036 0.00022 -0.00008 2.83005 2.62170 2.37433 2.26287 2.76003 2.70104 2.70215 2.61410 2.08052 2.66026 2.06478 2.65988 2.07272 2.83571 2.70945 2.88032 2.08816 2.08838 2.67674 2.06956 2.67421 2.06930 2.07031 2.08863 2.08444 2.08443 2.02890 2.18227 2.03639 2.06453 2.29810 2.01406 1.97102 2.10017 2.10185 2.08116 2.11493 2.07722 2.09104 2.04140 2.18306 2.05873 1.86033 1.88700 1.88536 1.96972 1.96837 1.88962 2.10523 2.08558 2.09238 2.09091 2.09486 2.09741 2.09060 2.09597 2.09662 2.16362 1.94017 2.17939 1.91424 1.93574 1.93629 1.89280 1.89290 1.89075 3.14187 3.14139 -3.12094 -0.99871 1.04252 -0.00065 3.14125 0.00909 -3.13389 -3.13282 0.00738 3.14145 0.00018 0.00018 -3.14109 3.14093 0.00022 -0.00096 3.14151 3.14128 0.00043 0.00106 -3.13979 0.00061 -3.14095 -3.14130 0.00032 0.00094 -3.14093 -3.14154 -0.00022 -3.13885 0.00306 0.00205 -3.13923 -3.13467 -1.04440 1.05778 1.07970 -3.11322 -1.01104 -1.06863 1.02164 3.12382 -0.00065 3.14133 3.14091 -0.00029 -0.00013 3.14108 -3.14144 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000022 0.008224 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.023383e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 14 14 14 9 13 13 15 5 6 7 8 16 10 17 11 18 13 15 14 19 20 12 21 12 22 23 24 25 26 1.4977 1.3873 1.2565 1.1975 1.4604 1.4293 1.43 1.3833 1.101 1.4077 1.0926 1.4075 1.0968 1.5005 1.4338 1.5241 1.105 1.1051 1.4164 1.0952 1.4152 1.095 1.0955 1.1053 1.103 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 5 5 6 4 4 8 4 4 10 4 4 11 5 5 13 1 1 1 14 14 19 6 6 12 7 7 12 10 10 11 1 1 2 9 9 9 24 24 25 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 6 7 7 8 16 16 10 17 17 11 18 18 13 15 15 14 19 20 19 20 20 12 21 21 12 22 22 11 23 23 2 8 8 24 25 26 25 26 26 116.2467 125.0454 116.6722 118.2823 131.6907 115.3897 112.9196 120.335 120.4268 119.2381 121.1795 119.0064 119.8141 116.9646 125.0787 117.9567 106.5924 108.1208 108.013 112.8633 112.7758 108.2669 120.6208 119.4948 119.8844 119.8002 120.0264 120.1734 119.7821 120.0885 120.1294 123.9703 111.1599 124.8698 109.6698 110.919 110.9458 108.4464 108.4529 108.3318 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 3 15 8 6 -1 180.0034 -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 13 13 13 9 9 6 6 7 7 5 5 7 7 5 5 6 6 4 4 16 16 4 4 17 17 4 4 18 18 5 5 15 15 1 1 1 19 19 19 20 20 20 6 6 21 21 7 7 22 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 9 9 9 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 14 19 20 2 8 8 16 8 16 10 17 10 17 11 18 11 18 13 15 13 15 12 21 12 21 12 22 12 22 1 2 1 2 24 25 26 24 25 26 24 25 26 11 23 11 23 10 23 10 -178.569 -56.9625 59.9875 -0.0724 179.9875 0.3426 -179.7126 -179.6112 0.3336 180.0252 0.036 -0.0217 -180.0109 179.9571 -0.0113 0.0 180.0316 179.9543 0.044 0.0085 -179.9018 0.0307 -179.9767 -179.98 0.0127 0.0128 -179.987 -180.019 -0.0188 -179.8598 0.2008 0.0571 -179.8823 -179.6004 -59.8401 60.6143 61.8546 -178.3851 -57.9307 -61.237 58.5233 178.9778 -0.0176 179.9869 179.9898 -0.0057 -0.0042 179.9914 -180.0044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 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-0.00466 0.06276 0.06826 -0.05985 0.00890 -0.12642 0.02234 -0.00714 0.04337 0.04395 0.01975 -0.08375 0.01498 0.00577 0.00118 -0.00441 -0.03199 0.00197 0.01854 0.04404 0.00682 -0.03066 -0.60681 -0.02491 -0.03757 0.41365 -0.25179 0.29533 0.05344 0.06878 -0.01742 -0.03100 -0.36931 -0.59142 1.61281 0.53855 0.85252 -0.74862 -0.23042 -0.17780 0.58034 0.11070 0.19066 -0.07447 0.49047 -0.09002 0.10272 0.07269 -0.00270 0.21837 0.09514 -0.04915 -0.49242 -0.03849 -0.10945 0.11008 -0.08928 0.10264 0.01830 0.01301 0.06677 0.11259 0.16806 0.35988 0.00575 -0.00779 0.00154 -0.07024 0.12598 0.01422 -0.31184 0.57993 -0.17502 0.70523 0.10026 0.08736 0.07944 -0.09361 0.15189 0.16717 -0.08716 -0.03140 -0.04598 0.05470 0.00564 0.07487 -0.18436 -0.12546 0.06799 -0.06808 -0.25373 0.50420 0.01147 0.79197 -0.35739 0.02587 -0.06612 -0.04019 -1.13464 0.59809 0.18659 0.07414 0.76218 -0.09253 -1.70785 -0.71153 0.80679 -0.81616 0.23361 0.28081 -0.00468 -0.01115 -0.07445 0.23885 0.00525 -0.05875 0.02644 -0.02105 -0.01514 0.11171 -0.02756 0.00196 -0.08937 -0.01522 -0.00072 -0.02344 -0.13304 -0.00581 -0.03926 0.00077 0.00335 -0.00293 0.00160 -0.00403 -0.00499 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13232 0.85930 0.95042 0.87938 1.00743 1.19268 1.25264 0.13974 0.36153 0.45420 1.13248 0.85919 0.97500 0.84147 1.30123 1.07023 1.02833 0.43025 0.20727 0.37257 1.16038 0.82963 0.94975 0.75126 0.82503 1.08896 0.81841 0.20588 0.14835 0.21158 1.17427 0.81388 0.75642 0.39202 0.90761 0.80532 0.93107 -0.12318 0.16202 -0.16978 1.17439 0.81380 0.76338 0.56859 0.94561 0.97834 0.68608 0.03021 0.18262 0.20072 1.17437 0.81401 0.75305 0.53853 0.91357 0.78182 0.92944 0.09447 0.21691 0.16748 1.17437 0.81402 0.75284 0.53922 0.91119 0.78545 0.92861 0.08757 0.22557 0.16435 1.17429 0.81395 0.75686 0.38707 0.92491 0.87805 0.84113 -0.04703 -0.11801 0.23111 1.17432 0.81423 0.74977 0.57798 0.70612 0.92992 0.98671 0.01181 0.09282 0.19672 1.17438 0.81412 0.75756 0.50236 0.90938 0.77290 0.94216 0.02860 0.21839 0.09441 1.17438 0.81412 0.75751 0.50243 0.90983 0.77212 0.94232 0.03577 0.20966 0.09626 1.17439 0.81414 0.75672 0.51962 0.93089 0.77417 0.91857 0.15511 0.22674 -0.03244 1.17450 0.81386 0.80388 0.19523 0.88501 0.85655 0.75289 0.07704 0.09037 0.16321 1.17418 0.81434 0.72650 0.67577 0.90624 0.89078 0.94254 0.16893 0.14812 0.23169 1.17451 0.81354 0.77925 0.30614 0.80524 0.95719 0.80656 0.21565 0.14856 0.19302 0.51005 0.19590 0.51855 0.23675 0.51866 0.23696 0.51727 0.25369 0.51732 0.25345 0.51950 0.24332 0.51949 0.24350 0.51989 0.24253 0.51152 0.27251 0.51188 0.25378 0.51188 0.25388 0.0371 -1.8754 -0.0934 1.8781 -63.0413 -103.1594 -79.6614 -0.3225 0.1771 -1.1622 18.9127 -21.2053 2.2926 -0.3225 0.1771 -1.1622 -24.2972 -18.2314 -0.0817 15.8786 22.1721 1.3433 18.6900 -1.2503 -0.5500 -1.6263 -4096.5643 -733.9929 -312.4051 98.2955 7.9052 -17.7354 -1.0648 0.3982 -2.3896 -988.3302 -800.6258 -163.9901 -8.8998 -1.7287 10.1212 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 0 190.13389999999993 AuxInfo=1/0/N:14,9,12,10,11,6,7,5,15,4,8,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,14.1/rA:26OO1N1C3C3C3C3C3CC3C3C3C3CC2HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1;s6;s7;s10s11;s1s2s8;s9;s3s8;s5;s6;s7;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334796 0.000000 3.394999 4.814127 0.000000 4.972712 4.296985 4.010309 0.000000 3.646063 2.853308 3.608502 1.460395 0.000000 5.499108 5.361232 3.554216 1.429316 2.563774 0.000000 6.105205 4.963296 5.440271 1.430004 2.460192 2.454537 0.000000 2.383099 2.446654 2.631299 2.594935 1.383334 3.204157 3.804554 0.000000 1.497673 2.768141 4.811094 6.308493 4.904118 6.951262 7.321026 3.773175 0.000000 6.906385 6.678364 4.739978 2.461109 3.832079 1.407725 2.818203 4.604237 8.358414 0.000000 7.400395 6.367835 6.280673 2.471812 3.770367 2.836432 1.407459 5.044616 8.670508 2.449543 0.000000 7.748793 7.113767 5.991602 2.851112 4.308641 2.453411 2.442007 5.371182 9.132220 1.416433 1.415169 0.000000 1.387311 1.256457 3.588485 3.886723 2.459211 4.681290 4.871948 1.500547 2.450584 6.068839 6.220736 6.730968 0.000000 2.422724 4.254232 5.065890 7.384713 6.067952 7.807993 8.525897 4.789955 1.524111 9.203995 9.821580 10.127348 3.714800 0.000000 2.673624 3.692664 1.197527 3.179724 2.499804 3.136642 4.582269 1.433772 4.168335 4.491415 5.599873 5.565386 2.514866 4.765389 0.000000 3.877026 2.378177 4.591699 2.173415 1.100981 3.502370 2.589912 2.076541 4.888252 4.633912 3.996935 4.837629 2.513394 6.224734 3.425451 0.000000 5.027155 5.357203 2.578559 2.195144 2.832631 1.092644 3.453005 2.971390 6.520064 2.162901 3.928946 3.436581 4.463046 7.199202 2.433932 3.907250 0.000000 6.121213 4.596450 6.052543 2.183829 2.640156 3.447341 1.096840 4.015717 7.177222 3.915039 2.172343 3.435980 4.785515 8.499906 5.057966 2.289026 4.361486 0.000000 2.119776 2.689709 5.390270 6.487388 5.062950 7.244135 7.388381 4.082072 1.104988 8.634378 8.758194 9.315677 2.693079 2.202860 4.658222 4.899780 6.906552 7.145920 0.000000 2.118478 2.728228 5.376773 6.505416 5.083606 7.251514 7.415593 4.093277 1.105122 8.642857 8.783472 9.332561 2.713198 2.201887 4.654135 4.930675 6.904910 7.181071 1.791037 0.000000 7.486590 7.526990 4.898338 3.450336 4.725546 2.167749 3.913360 5.301569 8.971415 1.095157 3.441668 2.179781 6.798260 9.679410 4.914081 5.612671 2.480611 5.010196 9.306611 9.309095 0.000000 8.278279 7.028643 7.355345 3.461569 4.633157 3.931449 2.173114 5.967265 9.478355 3.443695 1.095017 2.181631 7.033709 10.698635 6.630796 4.658929 5.023955 2.500742 9.505321 9.535472 4.348914 0.000000 8.827506 8.202898 6.914214 3.946653 5.403978 3.443790 3.435680 6.454740 10.220816 2.182298 2.181599 1.095548 7.824993 11.194673 6.579764 5.908813 4.335951 4.342039 10.405587 10.422159 2.511335 2.515460 0.000000 3.395736 4.900450 6.170799 8.363496 7.001928 8.858688 9.444174 5.778465 2.162995 10.260458 10.771182 11.142916 4.578588 1.105262 5.850525 7.047459 8.282190 9.336131 2.554984 2.549838 10.762661 11.610448 12.218899 0.000000 2.671637 4.682751 4.805140 7.435970 6.197832 7.734795 8.639820 4.879670 2.177171 9.105892 9.887115 10.098099 3.994889 1.103027 4.658431 6.466505 7.052287 8.698508 3.115314 2.550703 9.509818 10.802391 11.144691 1.791587 0.000000 2.678519 4.663347 4.830109 7.427734 6.187674 7.736494 8.623316 4.877574 2.177504 9.106614 9.871980 10.090693 3.986452 1.103022 4.671544 6.448397 7.063059 8.675374 2.548728 3.115010 9.516631 10.782679 11.137546 1.791656 1.788479 0.000000 1.6230240 0.2580937 0.2233230 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5589 LenP2D= 18660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.33D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.886561493801 -667.967500911515 -0.080939417714 -668.027553400396 -0.060052488881 -667.662337478185 0.365215922211 -668.131769234524 -0.469431756339 -668.155934639099 -0.024165404575 -668.159120991355 -0.003186352256 -668.159355480092 -0.000234488737 -668.159386104609 -0.000030624517 -668.159390416323 -0.000004311714 -668.159354446594 0.000035969729 -668.159354590107 -0.000000143513 -668.159354660216 -0.000000070109 -668.159354755048 -0.000000094832 -668.159354782604 -0.000000027556 -668.159354783686 -0.000000001083 -668.159354783817 -0.000000000131 -668.159354783848 -0.000000000032 -668.159354783848 0.000000000000 -668.159354784 19 6.657909474392e+02 -3.312826863654e+03 1.101256524312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45935870e-02 -7.37855685e-01 -3.67571453e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008811471 0.017963770 0.000587216 -0.009658198 -0.042210156 -0.001417304 0.006582415 0.076871045 0.002179191 0.031707706 0.012587199 0.000041469 -0.003081485 -0.013246069 0.000486454 -0.005989999 -0.001648921 -0.009457282 -0.005191693 -0.003872801 0.009135155 -0.014994270 -0.003712582 -0.002014962 -0.032042363 -0.004997790 -0.000487291 0.004034527 0.001368915 -0.006702744 0.004101254 0.000458994 0.006785933 0.013095713 0.004118006 0.000090541 0.019595640 0.034169939 0.002000397 0.004784318 0.008589008 0.000257901 -0.006673719 -0.069709046 -0.001519292 -0.011584562 -0.007095887 0.000105459 -0.004419473 -0.000738378 -0.003711353 -0.004261544 -0.001343575 0.003850887 0.000479363 -0.007166640 -0.003598781 0.000433765 -0.007435268 0.003272987 0.002312928 0.001491164 -0.005716723 0.002497485 0.000626918 0.005746757 0.006253029 0.002121780 0.000035659 -0.005721648 -0.002957024 -0.000112954 -0.000574408 0.002711582 0.005634240 -0.000496250 0.003055817 -0.005471561 0.076871045 0.015455881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.186500529975 -668.186603147097 -0.000102617123 -668.186602955454 0.000000191644 -668.186603170122 -0.000000214668 -668.186603804803 -0.000000634682 -668.186603826209 -0.000000021406 -668.186603826758 -0.000000000549 -668.186603826995 -0.000000000237 -668.186603827038 -0.000000000043 -668.186603827032 0.000000000006 -668.186603827 10 6.648272858932e+02 -3.276334448851e+03 1.083646281964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814844 -18.767923 -14.019875 -10.041835 -9.965225 -9.962984 -9.956068 -9.952366 -9.944386 -9.931943 -9.931812 -9.928300 -9.927159 -9.926800 -9.897613 -1.017056 -0.938933 -0.842011 -0.804625 -0.765237 -0.717716 -0.698845 -0.695251 -0.625051 -0.586464 -0.567294 -0.554694 -0.532110 -0.502483 -0.471979 -0.448156 -0.442760 -0.429827 -0.410799 -0.400099 -0.395373 -0.392467 -0.376448 -0.360076 -0.357678 -0.353386 -0.334480 -0.334049 -0.323575 -0.319938 -0.311590 -0.305066 -0.296951 -0.284920 -0.263979 -0.248959 -0.238949 -0.228744 -0.125302 -0.058652 -0.042013 -0.028373 -0.021835 0.046542 0.071247 0.081373 0.088132 0.096326 0.098691 0.104679 0.115918 0.118429 0.124585 0.147240 0.156762 0.160575 0.163984 0.171563 0.185280 0.186186 0.196957 0.204986 0.219995 0.228623 0.230316 0.244129 0.247442 0.256437 0.262316 0.268582 0.273543 0.282369 0.289775 0.295324 0.299154 0.306670 0.334416 0.334800 0.339218 0.346405 0.353775 0.362464 0.366551 0.370760 0.382122 0.382889 0.388478 0.397002 0.407659 0.418197 0.435960 0.440599 0.448903 0.451078 0.451807 0.471606 0.500069 0.515304 0.533182 0.549060 0.566174 0.577238 0.603900 0.609438 0.614312 0.644824 0.653512 0.676504 0.715523 0.715899 0.758614 0.763930 0.800525 0.842796 0.847183 0.861686 0.867803 0.894264 0.902972 0.937791 0.959088 0.971204 0.985874 1.001865 1.024596 1.058791 1.061304 1.068058 1.076600 1.111803 1.120397 1.130759 1.177582 1.204774 1.257120 1.269318 1.307651 1.381697 1.385285 1.467325 1.649754 1.746486 22.251563 22.432926 22.484230 22.513727 22.534419 22.568718 22.614375 22.615387 22.656326 22.667799 22.740408 22.757167 31.495380 41.502949 41.544988 29.115418 29.117160 22.047803 15.956058 15.953985 15.959674 15.947181 15.953629 15.954707 15.955994 15.954484 15.955539 15.954261 15.955231 15.956501 2.481831 2.805160 2.187133 1.522556 1.652355 1.577079 1.601891 1.625775 1.614199 1.596123 1.459929 1.545368 1.628995 1.368091 1.348906 1.389121 1.167247 1.392805 2.079010 1.529251 1.214669 1.211008 1.433219 1.545510 1.038202 1.264262 1.206987 1.409013 1.404160 1.344664 1.997462 1.992314 1.610887 1.220606 2.238448 1.140292 2.425270 1.406220 1.583269 1.389511 2.033446 1.690364 1.902810 2.261849 1.891172 1.129286 1.275464 1.800260 1.591029 1.162978 1.170300 1.367332 1.169040 1.552375 1.128257 1.154602 1.527319 1.759629 1.170781 1.585541 1.561660 1.205449 1.386469 1.571621 1.217273 1.304438 1.415511 1.166120 1.373098 1.452521 1.657235 1.213351 1.364454 1.600770 1.356144 2.420567 1.372434 1.454264 1.318987 1.853135 1.520484 1.831887 1.599968 2.563895 1.433013 1.928580 2.227563 1.480235 2.039914 1.589792 2.591676 1.520721 1.993290 1.514167 2.083734 2.490070 2.101105 1.622500 1.982256 2.912034 2.071742 2.122029 2.215502 2.801690 1.959309 1.904845 2.161454 2.290013 2.672952 2.813196 2.612602 2.216310 2.396666 3.661053 2.749948 3.231138 2.864092 3.000008 2.902368 3.015361 2.961369 2.943880 2.758175 3.162357 2.992277 2.787792 2.455524 2.941732 2.650229 2.846896 2.777525 2.870600 2.611344 3.056365 2.704840 2.780877 2.742229 3.843857 2.933562 2.955710 5.052608 5.386014 57.413332 57.408142 57.405423 57.404834 57.405537 57.399089 57.402438 57.385040 57.396217 57.396486 57.397208 57.379307 80.058577 105.849369 105.840502 6.648272858932D+02 PT3930.600S Tue Jun 6 12:38:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.229634 -0.218019 0.010772 0.350357 -0.343738 -0.383650 -0.383176 0.157666 -0.240397 -0.214258 -0.214404 -0.237915 0.187453 -0.679097 -0.199658 0.294050 0.244694 0.244372 0.229036 0.229232 0.237183 0.237007 0.237579 0.215966 0.234342 0.234233 0.00000 -9.96298 -9.95607 -9.95237 -9.94439 -9.93194 -9.93181 -9.92830 -9.92716 -9.92680 -9.89761 -1.01706 -0.93893 -0.84201 -0.80463 -0.76524 -0.71772 -0.69884 -0.69525 -0.62505 -0.58646 -0.56729 -0.55469 -0.53211 -0.50248 -0.47198 -0.44816 -0.44276 -0.42983 -0.41080 -0.40010 -0.39537 -0.39247 -0.37645 -0.36008 -0.35768 -0.35339 -0.33448 -0.33405 -0.32358 -0.31994 -0.31159 -0.30507 -0.29695 -0.28492 -0.26398 -0.24896 -0.23895 -0.22874 -0.12530 -0.05865 -0.04201 -0.02837 -0.02183 0.04654 0.07125 0.08137 0.08813 0.09633 0.09869 0.10468 0.11592 0.11843 0.12458 0.14724 0.15676 0.16057 0.16398 0.17156 0.18528 0.18619 0.19696 0.20499 0.22000 0.22862 0.23032 0.24413 0.24744 0.25644 0.26232 0.26858 0.27354 0.28237 0.28978 0.29532 0.29915 0.30667 0.33442 0.33480 0.33922 0.34641 0.35377 0.36246 0.36655 0.37076 0.38212 0.38289 0.38848 0.39700 0.40766 0.41820 0.43596 0.44060 0.44890 0.45108 0.45181 0.47161 0.50007 0.51530 0.53318 0.54906 0.56617 0.57724 0.60390 0.60944 0.61431 0.64482 0.65351 0.67650 0.71552 0.71590 0.75861 0.76393 0.80052 0.84280 0.84718 0.86169 0.86780 0.89426 0.90297 0.93779 0.95909 0.97120 0.98587 1.00186 1.02460 1.05879 1.06130 1.06806 1.07660 1.11180 1.12040 1.13076 1.17758 1.20477 1.25712 1.26932 1.30765 1.38170 1.38528 1.46732 1.64975 1.74649 22.25156 22.43293 22.48423 22.51373 22.53442 22.56872 22.61437 22.61539 22.65633 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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 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85924 0.95340 0.89961 0.97953 1.20792 1.22430 0.16332 0.40989 0.43080 1.13253 0.85916 0.97542 0.85866 1.29792 1.04064 1.03730 0.44889 0.28311 0.32196 1.16044 0.82961 0.95165 0.77676 0.82005 0.96989 0.91298 0.22175 0.18614 0.20297 1.17436 0.81394 0.75648 0.41374 0.90230 0.86978 0.83499 -0.12928 -0.11275 0.01713 1.17446 0.81379 0.76105 0.61468 0.92425 0.85955 0.79326 -0.01998 0.19264 0.19860 1.17440 0.81395 0.75583 0.57604 0.93890 0.85855 0.80779 0.07155 0.15217 0.18058 1.17442 0.81399 0.75639 0.56196 0.92720 0.85975 0.81125 0.07464 0.19536 0.21461 1.17426 0.81396 0.74576 0.44326 0.91787 0.86011 0.85831 -0.04835 0.02051 0.10257 1.17445 0.81420 0.75185 0.60357 0.68499 0.93671 0.95012 0.02443 0.13431 0.15465 1.17441 0.81411 0.75596 0.53338 0.91824 0.86779 0.81990 -0.00273 0.16503 0.19573 1.17441 0.81413 0.75468 0.53658 0.92693 0.86317 0.81881 0.05410 0.12484 0.16908 1.17445 0.81413 0.75972 0.53978 0.94584 0.84503 0.79954 0.14140 0.06983 0.13535 1.17458 0.81385 0.80191 0.23008 0.86451 0.80805 0.78402 0.06544 0.11866 0.13895 1.17421 0.81437 0.72608 0.68457 0.89521 0.90921 0.91832 0.16301 0.18403 0.19922 1.17458 0.81352 0.78416 0.34594 0.78428 0.89021 0.85325 0.23110 0.15762 0.17633 0.50686 0.22960 0.51239 0.22666 0.51494 0.24664 0.51255 0.25516 0.51275 0.25560 0.51464 0.24743 0.51507 0.24842 0.51487 0.24756 0.50703 0.28176 0.50809 0.25615 0.50815 0.25663 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.260426 -0.255602 -0.032256 0.459321 -0.312320 -0.329759 -0.389560 0.111733 -0.229283 -0.241827 -0.236737 -0.225065 0.199954 -0.668238 -0.210994 0.263541 0.260956 0.238428 0.232282 0.231650 0.237935 0.236508 0.237569 0.211210 0.235763 0.235216 0.00000 6.32034325e-01 -6.25149008e-01 4.80619361e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6065 -1.5890 1.2216 2.5686 -56.6911 -93.9249 -92.4594 -0.3868 0.0988 3.3943 24.3340 -12.8997 -11.4342 -0.3868 0.0988 3.3943 -1.5839 -23.9677 14.9759 26.7653 -3.5281 2.4149 12.2768 -11.3513 13.3335 -29.1967 -4237.9557 -632.1181 -423.9743 72.4577 -52.3732 66.8728 218.0990 -42.1738 210.2237 -968.6676 -958.8586 -187.8892 23.4446 -7.5175 19.8538 0 -668.1866038 5.428E-9 4.276E-5 18.0917185,-9.5906468,-8.5010717,-0.2875971,0.0734289,2.5236126 C01 [X(C12H11N1O2)] 0.6320343 -0.625149 0.4806194 @ -0.000036407 -0.000088265 -0.000087661 -0.000012697 -0.000034859 -0.000029465 -0.000016971 -0.000035712 0.000035928 0.000117939 -0.000040892 -0.000055989 -0.000113466 -0.000025932 0.000061385 -0.000036045 0.000024865 0.000015487 -0.000080549 0.000040435 0.000016367 0.000031340 -0.000052986 -0.000082345 0.000033363 0.000024726 0.000064442 0.000007262 0.000007057 -0.000008782 0.000052071 0.000006899 -0.000027709 0.000003780 -0.000019581 0.000016032 0.000001599 0.000129530 0.000157732 -0.000044507 0.000011286 -0.000006871 0.000048837 0.000051567 -0.000046660 0.000005324 0.000014513 -0.000001652 -0.000010777 -0.000003400 0.000002492 0.000014993 0.000001294 0.000010700 -0.000003626 0.000001913 -0.000028542 0.000009095 -0.000020214 0.000000703 0.000003350 0.000001849 -0.000002759 0.000000806 -0.000001369 0.000001998 0.000004933 0.000004610 0.000000641 0.000006540 0.000002360 -0.000002403 0.000009032 0.000002655 0.000000538 0.000004782 -0.000002348 -0.000003604 190.13389999999993 AuxInfo=1/0/N:14,9,12,10,11,6,7,5,15,4,8,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,14.1/rA:26OO1N1C3C3C3C3C3CC3C3C3C3CC2HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1;s6;s7;s10s11;s1s2s8;s9;s3s8;s5;s6;s7;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000074845 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:14,9,12,10,11,6,7,5,15,4,8,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,14.1/rA:26OO1N1C3C3C3C3C3CC3C3C3C3CC2HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1;s6;s7;s10s11;s1s2s8;s9;s3s8;s5;s6;s7;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11555.inp" -scrdir="/scratch/" chk=000074845-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 000074845 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000170 0.000051 0.116069 0.033322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.867263e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.6742841867 172 404 172 53 53 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 26 26 26 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 0 190.13389999999993 AuxInfo=1/0/N:14,9,12,10,11,6,7,5,15,4,8,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,14.1/rA:26OO1N1C3C3C3C3C3CC3C3C3C3CC2HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1;s6;s7;s10s11;s1s2s8;s9;s3s8;s5;s6;s7;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334796 0.000000 3.395000 4.814128 0.000000 4.972712 4.296985 4.010310 0.000000 3.646063 2.853308 3.608502 1.460395 0.000000 5.499107 5.361231 3.554216 1.429316 2.563773 0.000000 6.105205 4.963295 5.440271 1.430003 2.460191 2.454536 0.000000 2.383099 2.446653 2.631299 2.594936 1.383335 3.204157 3.804554 0.000000 1.497673 2.768141 4.811094 6.308493 4.904118 6.951261 7.321026 3.773174 0.000000 6.906385 6.678364 4.739977 2.461109 3.832079 1.407725 2.818202 4.604237 8.358413 0.000000 7.400394 6.367835 6.280673 2.471812 3.770367 2.836433 1.407460 5.044616 8.670508 2.449543 0.000000 7.748793 7.113767 5.991602 2.851112 4.308641 2.453411 2.442007 5.371182 9.132220 1.416433 1.415169 0.000000 1.387311 1.256457 3.588486 3.886723 2.459211 4.681290 4.871948 1.500547 2.450584 6.068839 6.220736 6.730968 0.000000 2.422724 4.254231 5.065890 7.384713 6.067952 7.807992 8.525896 4.789954 1.524110 9.203995 9.821579 10.127347 3.714800 0.000000 2.673624 3.692664 1.197527 3.179724 2.499804 3.136642 4.582268 1.433772 4.168335 4.491415 5.599873 5.565386 2.514866 4.765389 0.000000 3.877026 2.378178 4.591699 2.173414 1.100981 3.502370 2.589912 2.076542 4.888252 4.633911 3.996935 4.837629 2.513395 6.224734 3.425451 0.000000 5.027155 5.357204 2.578559 2.195145 2.832631 1.092644 3.453005 2.971391 6.520064 2.162901 3.928946 3.436581 4.463047 7.199202 2.433932 3.907250 0.000000 6.121213 4.596450 6.052543 2.183829 2.640156 3.447341 1.096840 4.015717 7.177222 3.915039 2.172343 3.435980 4.785515 8.499906 5.057966 2.289025 4.361487 0.000000 2.119776 2.689709 5.390272 6.487389 5.062951 7.244135 7.388380 4.082072 1.104989 8.634379 8.758194 9.315677 2.693079 2.202861 4.658223 4.899780 6.906553 7.145921 0.000000 2.118478 2.728228 5.376773 6.505417 5.083607 7.251514 7.415593 4.093277 1.105122 8.642858 8.783472 9.332562 2.713198 2.201886 4.654135 4.930676 6.904911 7.181071 1.791037 0.000000 7.486590 7.526989 4.898338 3.450336 4.725545 2.167749 3.913359 5.301570 8.971415 1.095157 3.441668 2.179780 6.798260 9.679409 4.914080 5.612670 2.480611 5.010196 9.306611 9.309095 0.000000 8.278279 7.028644 7.355345 3.461569 4.633157 3.931450 2.173114 5.967266 9.478355 3.443695 1.095017 2.181632 7.033709 10.698634 6.630796 4.658928 5.023956 2.500742 9.505321 9.535473 4.348914 0.000000 8.827506 8.202898 6.914214 3.946653 5.403978 3.443791 3.435680 6.454741 10.220816 2.182299 2.181599 1.095548 7.824993 11.194673 6.579764 5.908813 4.335951 4.342038 10.405588 10.422160 2.511335 2.515461 0.000000 3.395737 4.900450 6.170800 8.363497 7.001928 8.858688 9.444174 5.778465 2.162995 10.260458 10.771183 11.142916 4.578588 1.105263 5.850525 7.047460 8.282191 9.336131 2.554984 2.549837 10.762661 11.610449 12.218900 0.000000 2.671638 4.682752 4.805141 7.435970 6.197833 7.734794 8.639819 4.879670 2.177171 9.105892 9.887115 10.098099 3.994890 1.103027 4.658431 6.466505 7.052287 8.698508 3.115314 2.550703 9.509818 10.802391 11.144692 1.791588 0.000000 2.678520 4.663348 4.830110 7.427735 6.187675 7.736494 8.623316 4.877574 2.177505 9.106614 9.871980 10.090693 3.986452 1.103023 4.671545 6.448398 7.063060 8.675375 2.548729 3.115010 9.516631 10.782680 11.137547 1.791657 1.788479 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:14,9,12,10,11,6,7,5,15,4,8,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,14.1/rA:26OO1N1C3C3C3C3C3CC3C3C3C3CC2HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1;s6;s7;s10s11;s1s2s8;s9;s3s8;s5;s6;s7;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6230240 0.2580937 0.2233230 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= 6328 NPrTT= 32733 LenC2= 5589 LenP2D= 18660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.33D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.934807469380 -668.001226657184 -0.066419187804 -668.046129263348 -0.044902606164 -667.706215759960 0.339913503388 -668.164645573826 -0.458429813866 -668.181507717721 -0.016862143895 -668.185962596896 -0.004454879176 -668.186563919835 -0.000601322939 -668.186615328343 -0.000051408508 -668.186621100098 -0.000005771754 -668.186592635239 0.000028464858 -668.186592106784 0.000000528456 -668.186592825198 -0.000000718414 -668.186592803383 0.000000021815 -668.186592835730 -0.000000032347 -668.186592837351 -0.000000001622 -668.186592837626 -0.000000000275 -668.186592837646 -0.000000000020 -668.186592837639 0.000000000007 -668.186592838 19 6.648272868845e+02 -3.276334305134e+03 1.083646141225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383699. IVT= 110046 IEndB= 110046 NGot= 4160749568 MDV= 4049954642 LenX= 4049954642 LenY= 4049924617 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281488. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 8.05D+02 2.51D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 2.37D+02 3.74D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 1.60D+00 1.55D-01. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 1.49D-03 5.38D-03. 58 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 4.04D-07 9.92D-05. 12 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 3.03D-11 6.22D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 2.14D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 384 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.089 9.501 149.813 -0.355 -0.165 64.898 474.590 40.344 354.863 -1.054 -0.558 97.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT775.100S Tue Jun 6 12:40:01 2017 -18.81485 -18.76792 -14.01988 -10.04183 -9.96523 -9.96298 -9.95608 -9.95237 -9.94439 -9.93194 -9.93181 -9.92830 -9.92716 -9.92680 -9.89761 -1.01706 -0.93893 -0.84202 -0.80462 -0.76524 -0.71772 -0.69885 -0.69525 -0.62505 -0.58646 -0.56730 -0.55470 -0.53211 -0.50248 -0.47198 -0.44816 -0.44276 -0.42983 -0.41080 -0.40010 -0.39538 -0.39247 -0.37645 -0.36008 -0.35768 -0.35339 -0.33448 -0.33405 -0.32358 -0.31994 -0.31159 -0.30507 -0.29695 -0.28492 -0.26398 -0.24897 -0.23895 -0.22875 -0.12530 -0.05866 -0.04202 -0.02838 -0.02185 0.04654 0.07124 0.08137 0.08813 0.09632 0.09868 0.10467 0.11591 0.11842 0.12458 0.14724 0.15676 0.16057 0.16398 0.17156 0.18528 0.18618 0.19695 0.20498 0.21999 0.22861 0.23026 0.24413 0.24743 0.25641 0.26231 0.26858 0.27354 0.28234 0.28976 0.29531 0.29912 0.30667 0.33438 0.33477 0.33920 0.34640 0.35376 0.36245 0.36656 0.37076 0.38210 0.38291 0.38846 0.39699 0.40767 0.41818 0.43595 0.44063 0.44890 0.45107 0.45180 0.47160 0.50007 0.51532 0.53318 0.54906 0.56618 0.57725 0.60391 0.60944 0.61426 0.64479 0.65351 0.67651 0.71552 0.71591 0.75862 0.76393 0.80051 0.84278 0.84715 0.86168 0.86780 0.89426 0.90297 0.93779 0.95907 0.97121 0.98588 1.00185 1.02457 1.05879 1.06131 1.06805 1.07660 1.11179 1.12039 1.13075 1.17758 1.20475 1.25711 1.26931 1.30765 1.38171 1.38527 1.46733 1.64976 1.74647 22.25156 22.43292 22.48423 22.51373 22.53442 22.56872 22.61437 22.61539 22.65632 22.66779 22.74040 22.75716 31.49537 41.50295 41.54499 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.260410 -0.255587 -0.032192 0.459220 -0.312184 -0.329728 -0.389626 0.111648 -0.229292 -0.241851 -0.236707 -0.225074 0.199945 -0.668221 -0.211016 0.263508 0.260956 0.238455 0.232290 0.231652 0.237953 0.236498 0.237582 0.211207 0.235758 0.235214 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 O O N C C C C C C C C C C C C -0.260410 -0.255587 -0.032192 0.459220 -0.048676 -0.068771 -0.151171 0.111648 0.234650 -0.003897 -0.000209 0.012509 0.199945 0.013958 -0.211016 0.00000 -6.55762046e-01 -7.68936565e-01 6.18076755e-03 2.62089016e+02 9.50113498e+00 1.49813389e+02 -3.55483806e-01 -1.64640525e-01 6.48976037e+01 -26.6886 -6.7044 -0.0004 0.0005 0.0008 6.0077 15.5645 47.5716 54.0127 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 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 -19.6435 47.4169 53.8085 70.3727 89.6423 126.9563 131.7647 185.1958 219.3668 230.4298 265.9433 296.3641 328.8492 357.4564 404.2279 416.1302 488.9165 515.4544 575.4854 594.1712 611.9931 693.4197 728.4782 731.3057 779.1382 779.9593 796.2438 801.4961 853.0619 879.9444 934.7936 984.7509 987.8952 996.3217 1008.6488 1018.0930 1027.8384 1069.1071 1095.0294 1113.7873 1135.1240 1176.8928 1188.6863 1204.3248 1247.9095 1254.2700 1331.9701 1355.1534 1369.9297 1395.5726 1400.3431 1440.6239 1462.0788 1471.9842 1484.4617 1485.4845 1575.5475 1585.9680 1609.5396 1623.1904 2163.5108 2997.9447 3010.3528 3070.3630 3094.8437 3096.9842 3111.3042 3127.2620 3137.5285 3151.9346 3167.1324 3186.1904 2.6590 4.5356 3.6487 4.3418 6.7365 2.7574 8.6969 5.2641 6.1989 1.6269 2.7459 5.5616 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