Gaussian 09 GINC-KIMIK2020 CBGUSER 000078396 EM64L-G09RevD.01 13-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 182.11189999999993 0 1 AuxInfo=1/0/N:13,14,11,10,9,8,12,6,5,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27OOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;s4;s1;s2s5;s6s7;s5;s6s9;s1;s3s4;s11;s12;s8;s9;s10;s4;s11;s11;s13;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28471.inp" -scrdir="/scratch/" chk=000078396.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078396 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 13 13 13 14 14 14 6 11 7 27 12 5 12 18 7 9 8 10 8 15 10 16 17 13 19 20 14 21 22 23 24 25 26 1.361 1.4268 1.3631 0.969 1.2267 1.3969 1.4003 1.0145 1.3949 1.3949 1.395 1.3949 1.395 1.0871 1.3948 1.0806 1.0861 1.5137 1.0972 1.0956 1.5082 1.0937 1.095 1.0952 1.0936 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 4 4 7 1 1 8 2 2 5 6 6 7 5 5 10 6 6 9 1 1 1 13 13 19 3 3 4 11 11 11 21 21 22 12 12 12 24 24 25 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 27 12 18 18 7 9 9 8 10 10 5 8 8 7 15 15 10 16 16 9 17 17 13 19 20 19 20 20 4 14 14 21 22 23 22 23 23 24 25 26 25 26 26 117.0718 110.2259 128.0745 116.7277 115.1795 120.6542 119.3331 120.0127 120.0063 119.9952 119.9984 120.9227 119.0827 119.9947 119.9944 119.9548 120.0508 119.993 124.5363 115.4692 120.0068 122.2516 117.7186 109.0089 111.8489 109.1787 107.4223 109.7712 109.5808 127.4933 120.7965 111.7099 110.9922 110.6132 110.6344 108.7901 108.8214 106.8724 109.711 109.8065 109.902 108.9978 109.5543 108.8487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 27 27 12 12 18 18 5 5 18 18 4 4 9 9 4 4 7 7 1 1 10 10 1 1 8 8 2 2 5 5 5 5 16 16 1 1 1 19 19 19 20 20 20 3 3 3 4 4 4 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 11 11 11 7 7 5 5 5 5 12 12 12 12 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 8 10 13 19 20 5 8 7 9 7 9 3 14 3 14 2 8 2 8 10 16 10 16 7 15 7 15 9 17 9 17 6 15 6 15 6 17 6 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 150.0649 -30.0035 -150.6046 -31.9635 89.4864 -20.6806 159.3292 -179.9701 -0.0021 -1.6091 178.3589 0.2022 179.9992 -178.1802 1.6168 -0.0238 179.9663 -179.9916 -0.0015 -179.9675 0.4906 0.0008 -179.5412 179.9323 -0.0629 0.0007 -179.9945 -179.9331 -1.7182 -0.0015 178.2134 179.9911 -0.0137 0.0008 179.996 0.0007 -178.2939 179.5828 1.2881 -179.4017 -58.5429 59.6856 59.2219 -179.9193 -61.6908 -59.8596 60.9992 179.2277 116.7862 -2.9868 -122.695 -63.0263 177.2007 57.4925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 162 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= 6105 NPrTT= 31209 LenC2= 5483 LenP2D= 18444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.19D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00356 0.00539 0.00642 0.01112 0.01593 0.01742 0.01897 0.02048 0.02156 0.02164 0.02167 0.02180 0.02191 0.02223 0.02264 0.02751 0.03645 0.05538 0.05730 0.05764 0.05811 0.06891 0.07509 0.11125 0.13476 0.13911 0.14639 0.15583 0.15984 0.15997 0.16018 0.16036 0.16060 0.16168 0.16364 0.17405 0.21627 0.22088 0.22806 0.23206 0.24257 0.24937 0.25266 0.25488 0.26677 0.29553 0.31059 0.31946 0.33887 0.34139 0.34199 0.34265 0.34284 0.34374 0.34403 0.34438 0.35032 0.35277 0.35685 0.38172 0.38779 0.41914 0.43442 0.45245 0.45405 0.45981 0.46563 0.46754 0.48448 0.49283 0.50974 0.53795 0.54066 0.87770 RFO step: Lambda=-7.83701831D-08. 1 2 0.00078921 0.00000072 0.00000072 0.00000049 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 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 2.65417 2.78997 2.67262 1.86510 2.39929 2.68451 2.62792 1.93494 2.69506 2.67077 2.67979 2.67404 2.64838 2.07080 2.67279 2.06259 2.06550 2.88420 2.09657 2.09647 2.88709 2.08851 2.08507 2.08508 2.08576 2.08605 2.08598 2.05103 1.94557 2.23349 1.98750 2.06220 2.03077 2.18901 2.06340 2.00497 2.18407 2.09414 2.00729 2.15145 2.12445 2.08198 2.07420 2.12700 2.10722 2.06559 2.11038 2.09518 2.11584 2.07216 1.86434 1.90931 1.90900 1.94257 1.94316 1.89504 2.15747 2.12375 2.00197 1.92122 1.93183 1.93162 1.89366 1.89349 1.89102 1.90135 1.90160 1.98794 1.87012 1.89996 1.89934 -3.13613 0.00609 3.13638 -1.04227 1.03131 -3.13863 0.00310 3.14079 -0.00067 -0.00191 3.13982 0.00022 -3.14085 -3.14023 0.00189 0.00105 -3.14068 -3.14066 0.00079 3.14062 -0.00151 -0.00084 3.14021 3.14144 0.00040 -0.00074 3.14140 -3.14156 0.00053 0.00069 -3.14041 3.14144 -0.00072 0.00000 3.14102 0.00011 3.14123 -3.14093 0.00019 3.13977 -1.05006 1.04676 1.05664 -3.13320 -1.03638 -1.06031 1.03304 3.12986 1.00550 -1.02923 3.13004 -2.13660 2.11186 -0.01206 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00004 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00008 -0.00009 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00022 0.00003 -0.00001 -0.00001 -0.00006 0.00005 0.00000 -0.00011 0.00005 -0.00002 0.00006 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00011 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00006 -0.00009 -0.00009 0.00012 -0.00002 -0.00010 -0.00003 0.00013 -0.00010 0.00000 0.00010 -0.00010 -0.00002 -0.00006 0.00008 0.00004 0.00017 -0.00020 0.00005 -0.00002 -0.00003 0.00003 0.00003 -0.00006 -0.00013 -0.00005 -0.00011 0.00009 0.00009 0.00010 0.00001 0.00024 -0.00026 -0.00004 0.00011 -0.00009 0.00002 -0.00001 0.00001 0.00015 -0.00006 -0.00030 0.00029 -0.00001 -0.00004 -0.00073 -0.00066 0.00072 0.00073 0.00075 0.00034 0.00024 -0.00074 -0.00096 0.00020 -0.00002 0.00063 0.00075 -0.00034 -0.00022 -0.00017 -0.00007 0.00003 0.00013 0.00009 0.00011 -0.00013 -0.00012 -0.00003 0.00005 -0.00009 -0.00001 0.00003 0.00003 0.00010 0.00010 0.00009 0.00000 -0.00002 -0.00011 0.00001 0.00002 0.00000 0.00000 -0.00079 -0.00072 -0.00069 -0.00070 -0.00063 -0.00061 -0.00095 -0.00088 -0.00086 0.00143 0.00103 0.00133 0.00131 0.00091 0.00122 -0.00001 -0.00006 0.00002 0.00002 -0.00006 0.00002 0.00008 0.00003 0.00009 -0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00002 0.00003 -0.00005 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00009 -0.00005 -0.00012 0.00017 -0.00005 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00012 0.00014 0.00002 -0.00009 0.00007 -0.00002 -0.00006 0.00007 0.00012 -0.00002 0.00004 0.00000 -0.00003 -0.00011 0.00001 0.00017 -0.00018 0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00005 -0.00006 0.00024 -0.00030 0.00014 -0.00001 0.00001 0.00016 -0.00025 -0.00005 0.00002 -0.00011 -0.00076 -0.00060 -0.00022 -0.00010 -0.00012 0.00001 0.00016 0.00033 0.00005 0.00022 0.00009 -0.00007 -0.00003 -0.00019 0.00005 0.00015 0.00018 0.00028 -0.00030 -0.00037 0.00009 0.00002 0.00034 0.00025 -0.00009 -0.00018 -0.00011 -0.00005 0.00006 0.00012 -0.00004 0.00004 -0.00015 -0.00007 -0.00073 -0.00072 -0.00068 -0.00078 -0.00078 -0.00074 -0.00062 -0.00062 -0.00057 -0.00022 -0.00049 -0.00048 -0.00038 -0.00065 -0.00064 -0.00003 0.00016 0.00005 0.00000 -0.00007 -0.00003 0.00013 0.00003 -0.00002 0.00001 0.00002 0.00005 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00006 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00004 0.00000 -0.00014 0.00000 0.00015 -0.00015 0.00000 0.00010 -0.00010 -0.00001 0.00007 -0.00007 -0.00002 -0.00006 0.00007 0.00001 0.00005 -0.00006 0.00007 -0.00011 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00007 -0.00007 0.00010 0.00006 -0.00002 0.00002 0.00041 -0.00043 -0.00003 0.00012 -0.00014 0.00001 -0.00003 0.00006 0.00010 0.00017 -0.00060 0.00044 -0.00002 -0.00003 -0.00057 -0.00091 0.00068 0.00075 0.00065 -0.00042 -0.00036 -0.00096 -0.00106 0.00008 -0.00002 0.00079 0.00108 -0.00028 0.00000 -0.00009 -0.00014 0.00000 -0.00005 0.00015 0.00026 0.00005 0.00016 -0.00034 -0.00032 -0.00001 0.00001 0.00037 0.00028 0.00001 -0.00008 -0.00003 -0.00004 0.00003 0.00002 -0.00003 0.00006 -0.00014 -0.00006 -0.00152 -0.00144 -0.00138 -0.00148 -0.00141 -0.00134 -0.00157 -0.00150 -0.00143 0.00121 0.00054 0.00086 0.00093 0.00026 0.00058 2.65413 2.79013 2.67267 1.86511 2.39922 2.68447 2.62805 1.93496 2.69504 2.67078 2.67981 2.67408 2.64840 2.07081 2.67278 2.06261 2.06551 2.88420 2.09658 2.09648 2.88714 2.08853 2.08506 2.08509 2.08573 2.08606 2.08602 2.05103 1.94543 2.23348 1.98765 2.06205 2.03077 2.18911 2.06330 2.00497 2.18414 2.09407 2.00727 2.15139 2.12452 2.08199 2.07425 2.12694 2.10728 2.06548 2.11042 2.09520 2.11581 2.07217 1.86432 1.90924 1.90894 1.94266 1.94323 1.89502 2.15749 2.12416 2.00153 1.92119 1.93195 1.93148 1.89367 1.89347 1.89108 1.90145 1.90177 1.98734 1.87056 1.89995 1.89930 -3.13669 0.00518 3.13706 -1.04153 1.03196 -3.13905 0.00274 3.13983 -0.00172 -0.00183 3.13980 0.00101 -3.13978 -3.14051 0.00189 0.00096 -3.14082 -3.14066 0.00074 3.14076 -0.00125 -0.00079 3.14038 3.14111 0.00008 -0.00075 3.14140 -3.14119 0.00081 0.00070 -3.14048 3.14141 -0.00076 0.00003 3.14104 0.00009 3.14128 -3.14107 0.00012 3.13825 -1.05151 1.04538 1.05515 -3.13461 -1.03772 -1.06188 1.03154 3.12843 1.00671 -1.02869 3.13090 -2.13567 2.11211 -0.01148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000017 0.003291 0.000789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.410028e-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 R27 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 13 13 13 14 14 14 6 11 7 27 12 5 12 18 7 9 8 10 8 15 10 16 17 13 19 20 14 21 22 23 24 25 26 1.4045 1.4764 1.4143 0.987 1.2697 1.4206 1.3906 1.0239 1.4262 1.4133 1.4181 1.415 1.4015 1.0958 1.4144 1.0915 1.093 1.5263 1.1095 1.1094 1.5278 1.1052 1.1034 1.1034 1.1037 1.1039 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 12 4 4 7 1 1 8 2 2 5 6 6 7 5 5 10 6 6 9 1 1 1 13 13 19 3 3 4 11 11 11 21 21 22 12 12 12 24 24 25 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 27 12 18 18 7 9 9 8 10 10 5 8 8 7 15 15 10 16 16 9 17 17 13 19 20 19 20 20 4 14 14 21 22 23 22 23 23 24 25 26 25 26 26 117.5153 111.4727 127.9693 113.8754 118.1553 116.3547 125.4213 118.224 114.8766 125.138 119.9855 115.0092 123.2691 121.7218 119.2888 118.8428 121.8684 120.7348 118.3494 120.9159 120.0452 121.2289 118.726 106.8187 109.3952 109.3778 111.3009 111.3351 108.5778 123.6139 121.6818 114.7044 110.0776 110.6854 110.6736 108.4986 108.4892 108.3473 108.9393 108.9537 113.9006 107.15 108.8598 108.8239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 11 11 6 6 6 27 27 12 12 18 18 5 5 18 18 4 4 9 9 4 4 7 7 1 1 10 10 1 1 8 8 2 2 5 5 5 5 16 16 1 1 1 19 19 19 20 20 20 3 3 3 4 4 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 6 6 11 11 11 7 7 5 5 5 5 12 12 12 12 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 8 10 13 19 20 5 8 7 9 7 9 3 14 3 14 2 8 2 8 10 16 10 16 7 15 7 15 9 17 9 17 6 15 6 15 6 17 6 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 -179.687 0.3491 179.7015 -59.718 59.0896 -179.8304 0.1775 179.9542 -0.0382 -0.1092 179.8984 0.0125 -179.9576 -179.9217 0.1082 0.0602 -179.9477 -179.9468 0.0453 179.9442 -0.0867 -0.0481 179.921 179.9914 0.0228 -0.0426 179.9888 -179.998 0.0302 0.0398 -179.932 179.9912 -0.0412 -0.0003 179.9673 0.0065 179.979 -179.9618 0.0107 179.8955 -60.1643 59.9747 60.5408 -179.519 -59.3801 -60.7514 59.1888 179.3278 57.6109 -58.9704 179.3381 -122.4183 121.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:13,14,11,10,9,8,12,6,5,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27OOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;s4;s1;s2s5;s6s7;s5;s6s9;s1;s3s4;s11;s12;s8;s9;s10;s4;s11;s11;s13;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.764372 0.000000 6.503796 5.104495 0.000000 5.547511 2.807744 2.357275 0.000000 4.150676 2.399543 3.011053 1.396906 0.000000 1.360977 3.653330 5.254190 4.186543 2.789699 0.000000 3.658690 1.363093 4.391918 2.425679 1.394870 2.416137 0.000000 2.386880 2.377515 5.344169 3.697643 2.416031 1.394997 1.394997 0.000000 3.658478 3.667700 2.848381 2.409578 1.394863 2.416073 2.416134 2.789955 0.000000 2.386704 4.152793 4.169259 3.686897 2.415831 1.394947 2.789817 2.416143 1.394798 0.000000 1.426776 5.946797 6.865579 6.323163 4.965555 2.378111 4.750574 3.614737 4.153007 2.783309 0.000000 6.496915 4.201512 1.226740 1.400269 2.514881 5.162074 3.759105 4.928812 2.945951 4.340402 7.076280 0.000000 2.394588 6.916399 8.318577 7.649099 6.280007 3.603718 5.862707 4.598267 5.593127 4.249391 1.513744 8.479326 0.000000 7.883039 4.865634 2.381999 2.407832 3.768865 6.528959 4.800944 6.104264 4.423731 5.812052 8.531749 1.508159 9.905332 0.000000 2.629102 2.613953 6.383205 4.577887 3.401560 2.154592 2.155613 1.087110 3.877065 3.401018 3.955438 5.881926 4.626023 6.955456 0.000000 4.485279 4.587163 2.164681 2.711675 2.195963 3.362502 3.423353 3.868067 1.080564 2.099839 4.737727 2.695400 6.215434 4.195612 4.954952 0.000000 2.667806 5.238051 4.527825 4.537475 3.383987 2.177691 3.874996 3.414805 2.129362 1.086063 2.536117 4.955455 4.038836 6.461338 4.318408 2.364770 0.000000 6.078947 2.428789 3.197767 1.014515 2.062849 4.736564 2.581313 3.969106 3.307031 4.474977 6.979751 2.049096 8.223719 2.438323 4.674589 3.715783 5.405969 0.000000 2.098782 5.898097 6.373689 5.989202 4.710247 2.536989 4.673702 3.737334 3.828407 2.604158 1.097246 6.641545 2.118959 8.090072 4.231814 4.309555 2.315513 6.686766 0.000000 2.064693 6.534339 6.896475 6.625952 5.307566 2.882021 5.272033 4.226264 4.314720 2.946995 1.095559 7.244533 2.147935 8.735095 4.666281 4.731949 2.374335 7.365977 1.791629 0.000000 3.351897 7.852771 8.794923 8.359552 7.025200 4.464812 6.747912 5.551880 6.202157 4.874172 2.161881 9.074404 1.093680 10.525080 5.661297 6.686535 4.463201 8.997618 2.456764 2.495825 0.000000 2.648674 7.236127 8.941435 8.170350 6.776491 3.996865 6.246314 4.903249 6.152706 4.783614 2.158133 9.060845 1.094997 10.479001 4.781754 6.822990 4.607134 8.705364 3.042259 2.498180 1.779505 0.000000 2.657993 6.644958 8.519852 7.637917 6.294945 3.733801 5.726958 4.466994 5.797867 4.557714 2.158537 8.561017 1.095179 9.922094 4.340359 6.513321 4.556467 8.114016 2.468550 3.062791 1.780001 1.759136 0.000000 8.132420 4.811381 3.069757 2.696881 4.037445 6.782127 4.912853 6.243858 4.828264 6.177320 8.782242 2.140779 10.077596 1.093562 7.022563 4.713716 6.889674 2.484079 8.270006 9.106826 10.699420 10.704015 9.980317 0.000000 8.636214 5.929305 2.507461 3.341895 4.623526 7.303547 5.766695 7.017049 5.047737 6.439033 9.174081 2.141908 10.585808 1.093456 7.919557 4.603089 6.954147 3.510968 8.687917 9.294042 11.134650 11.188275 10.664252 1.780460 0.000000 8.106011 4.741682 3.103464 2.657923 4.004280 6.754618 4.862339 6.199931 4.818670 6.165538 8.894947 2.143296 10.264566 1.093696 6.970842 4.720250 6.881891 2.433671 8.572649 9.079210 10.960324 10.743213 10.289472 1.786804 1.778916 0.000000 5.524345 0.968999 4.722553 2.375891 2.460591 4.324354 1.926206 3.167550 3.836793 4.587246 6.671024 3.688362 7.736621 4.134375 3.525249 4.607463 5.647972 1.746020 6.581730 7.173001 8.646455 8.068152 7.522398 4.108051 5.213265 3.888296 0.000000 1.5606722 0.3168610 0.2679784 -9.96933 -9.95502 -9.94628 -9.94562 -9.90538 -9.89692 -9.89492 -9.89096 -9.88386 -1.00976 -0.98491 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1.07556 1.08444 1.09642 1.12730 1.12920 1.16592 1.19935 1.24979 1.28492 1.30406 1.32946 1.41681 1.46786 1.67813 1.71335 1.82524 22.27603 22.41311 22.50954 22.54302 22.59027 22.61734 22.63901 22.66207 22.72498 22.81016 31.49113 41.50842 41.54039 41.58701 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 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 -18.80691 -18.77982 -18.74690 -14.05187 -10.01339 -9.96933 -9.95502 -9.94628 -9.94562 -9.90538 -9.89692 -9.89492 -9.89096 -9.88386 -1.00976 -0.98491 -0.97889 -0.88304 -0.78245 -0.71716 -0.69479 -0.68466 -0.65405 -0.59803 -0.58503 -0.55764 -0.53455 -0.52976 -0.48260 -0.45378 -0.43947 -0.43421 -0.42986 -0.42482 -0.38779 -0.38499 -0.38076 -0.36738 -0.35955 -0.35353 -0.34778 -0.34290 -0.33844 -0.33364 -0.31566 -0.30124 -0.29201 -0.27080 -0.24064 -0.21212 -0.20712 -0.17681 -0.04295 -0.02698 -0.01599 0.00788 0.07775 0.08872 0.09489 0.09825 0.10413 0.12054 0.12423 0.13327 0.15273 0.16260 0.16590 0.17074 0.17619 0.17853 0.18410 0.19067 0.19761 0.21111 0.22092 0.22412 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13218 0.85950 0.93571 0.88670 1.03993 1.16496 1.27801 0.20725 0.30312 0.44063 1.13223 0.85948 0.94724 0.88550 1.04832 1.13141 1.30609 0.22726 0.36052 0.50753 1.13246 0.85924 0.97258 0.84302 1.32618 1.06330 1.01648 0.42170 0.21202 0.37476 1.15910 0.83113 0.82127 0.73712 0.98401 0.97616 1.17737 0.12319 0.15444 0.49221 1.17419 0.81405 0.75643 0.26044 0.81340 0.95643 0.87918 -0.09045 -0.08858 0.21525 1.17436 0.81402 0.77651 0.24836 0.78169 0.97010 0.82302 -0.02812 -0.15343 0.18681 1.17429 0.81396 0.76960 0.26770 0.94206 0.79826 0.85265 0.01650 0.02544 0.20431 1.17423 0.81411 0.74229 0.54872 0.90977 0.93942 0.82439 0.11553 0.18735 0.24895 1.17429 0.81400 0.74884 0.55295 0.93749 0.94634 0.76650 0.04119 0.10383 0.22748 1.17426 0.81406 0.74366 0.54293 0.92798 0.92748 0.80992 0.06047 0.14554 0.28222 1.17433 0.81423 0.74784 0.58554 0.89104 0.79132 0.93778 0.06206 0.08946 0.16109 1.17449 0.81418 0.79211 0.21062 0.90466 0.85390 0.74628 0.06667 0.06775 0.15344 1.17419 0.81430 0.72715 0.67543 0.87743 0.92728 0.93022 0.13299 0.20536 0.22679 1.17415 0.81425 0.72700 0.71623 0.88503 0.94697 0.92952 0.16423 0.26543 0.19528 0.51010 0.21721 0.51017 0.18097 0.51989 0.22766 0.50922 0.21735 0.51885 0.26980 0.52210 0.26819 0.51232 0.27855 0.51265 0.25646 0.51224 0.25873 0.51014 0.25132 0.50743 0.22124 0.51096 0.25806 0.50208 0.16232 -1.4885 1.1891 0.5812 1.9919 -64.9953 -87.0069 -85.1573 -18.7114 1.8451 -0.9829 14.0578 -7.9537 -6.1041 -18.7114 1.8451 -0.9829 -38.8395 4.1017 -2.7164 14.2958 20.3338 12.0489 -5.2123 0.6405 -6.6586 2.9347 -3873.4476 -887.1358 -137.0241 -125.7033 1.4790 -31.1984 -9.9412 -13.6541 1.0149 -832.5432 -723.7107 -164.6220 -5.2513 0.8267 9.9458 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 0 182.11189999999993 AuxInfo=1/0/N:13,14,11,10,9,8,12,6,5,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27OOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;s4;s1;s2s5;s6s7;s5;s6s9;s1;s3s4;s11;s12;s8;s9;s10;s4;s11;s11;s13;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856621 0.000000 6.698960 4.957519 0.000000 5.659998 2.654720 2.345371 0.000000 4.246276 2.395743 2.968164 1.420580 0.000000 1.404524 3.754451 5.352744 4.262306 2.845175 0.000000 3.673293 1.414289 4.370239 2.418835 1.426163 2.433019 0.000000 2.378941 2.477687 5.385230 3.725723 2.469791 1.418085 1.401463 0.000000 3.771572 3.692539 2.929026 2.518488 1.413310 2.450906 2.436767 2.831928 0.000000 2.502553 4.222849 4.294291 3.793611 2.457866 1.415039 2.810908 2.453378 1.414380 0.000000 1.476390 6.182932 7.171033 6.570769 5.160301 2.463410 4.894902 3.733345 4.318762 2.905018 0.000000 6.683886 4.026015 1.269652 1.390638 2.526410 5.283418 3.755102 4.980569 3.095783 4.505339 7.400627 0.000000 2.411048 7.253317 8.686438 7.965481 6.545252 3.730225 6.082482 4.779577 5.809546 4.402706 1.526252 8.869072 0.000000 8.075837 4.704235 2.446150 2.458429 3.836353 6.671595 4.839687 6.179455 4.600255 5.998990 8.876822 1.527781 10.323131 0.000000 2.556945 2.767346 6.426150 4.606340 3.471019 2.170502 2.187825 1.095819 3.927567 3.437995 4.030537 5.927086 4.765104 7.019730 0.000000 4.679049 4.551450 2.218309 2.761979 2.157256 3.445745 3.421603 3.923293 1.091474 2.185884 4.988353 2.810239 6.512126 4.327553 5.018993 0.000000 2.798281 5.315017 4.718878 4.676524 3.436488 2.191066 3.903758 3.452064 2.163602 1.093015 2.605141 5.177444 4.121238 6.702643 4.349524 2.500580 0.000000 6.071038 2.145801 3.237472 1.023924 2.060081 4.721087 2.491656 3.892256 3.377031 4.517196 7.137071 2.079921 8.449672 2.558727 4.588670 3.758150 5.485512 0.000000 2.120971 6.414616 6.922826 6.534134 5.167427 2.747842 5.085263 4.067619 4.197779 2.846601 1.109457 7.252745 2.188740 8.745630 4.500723 4.738437 2.357376 7.172878 0.000000 2.120709 6.406546 6.914957 6.525440 5.159584 2.743064 5.077580 4.061318 4.191540 2.842152 1.109402 7.244029 2.189129 8.736117 4.495073 4.733185 2.356892 7.164153 1.801648 0.000000 3.383909 8.237967 9.229161 8.739749 7.330289 4.597906 7.008974 5.760939 6.444550 5.033236 2.170028 9.538510 1.105191 11.027941 5.830483 7.016990 4.531781 9.300501 2.533890 2.535730 0.000000 2.664909 7.291119 9.076847 8.207992 6.800803 3.999947 6.212504 4.876063 6.188184 4.824269 2.176371 9.178675 1.103372 10.595019 4.716490 6.952714 4.667859 8.620391 3.105769 2.534033 1.792397 0.000000 2.663163 7.295606 9.081801 8.213102 6.804983 4.001417 6.216484 4.878861 6.191228 4.825872 2.176225 9.184086 1.103377 10.601226 4.718976 6.955487 4.667831 8.625540 2.534575 3.105908 1.792295 1.789220 0.000000 8.671849 5.440103 2.750605 3.191751 4.496441 7.276459 5.541722 6.850539 5.136078 6.531493 9.410729 2.155681 10.872151 1.103736 7.706922 4.751337 7.164345 3.340389 9.159975 9.322338 11.539897 11.234473 11.099565 0.000000 8.663061 5.424677 2.759167 3.183310 4.488627 7.268106 5.529631 6.838880 5.133214 6.527286 9.403256 2.155979 10.862656 1.103888 7.693261 4.753865 7.162900 3.327795 9.327013 9.142974 11.531495 11.081445 11.231262 1.776332 0.000000 8.187106 4.241751 3.368342 2.568847 3.981408 6.802445 4.694885 6.090095 5.012880 6.346515 9.138954 2.217912 10.522070 1.103852 6.800866 4.962053 7.172208 2.214008 9.080063 9.072570 11.308279 10.730908 10.735329 1.795662 1.795383 0.000000 4.839325 0.986971 5.930008 3.640167 3.247372 3.962075 1.999065 2.556960 4.427855 4.713709 6.260262 5.012968 7.159089 5.649226 2.428584 5.369996 5.797009 3.100497 6.585122 6.576766 8.199769 7.110531 7.115392 6.375380 6.358032 5.110810 0.000000 1.6570860 0.2955441 0.2520224 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= 161 161 161 161 161 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 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 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 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= 6105 NPrTT= 31209 LenC2= 5445 LenP2D= 18171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.91D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.096540363636 -667.997010021808 0.099530341828 -668.251017404171 -0.254007382364 -668.362454565570 -0.111437161398 -668.419862268106 -0.057407702537 -668.422368564942 -0.002506296835 -668.422747897130 -0.000379332188 -668.422793534708 -0.000045637577 -668.422801274935 -0.000007740227 -668.422816402527 -0.000015127592 -668.422816595710 -0.000000193183 -668.422816663771 -0.000000068060 -668.422816740338 -0.000000076568 -668.422816745950 -0.000000005612 -668.422816746479 -0.000000000529 -668.422816746541 -0.000000000062 -668.422816746532 0.000000000009 -668.422816747 17 6.663300372086e+02 -3.300296665820e+03 1.096275009897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.85630156e-01 4.67834192e-01 2.28677574e-01 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020811245 0.029993409 -0.002897150 0.001575653 0.034417893 0.008137847 0.020994676 -0.047945731 -0.005427834 -0.012738209 -0.000579677 -0.000053861 -0.007482929 -0.024951816 0.000113900 -0.012278472 -0.007034537 0.000712123 0.021173705 -0.015198334 -0.005897105 0.006157540 0.013939297 0.000046297 0.018196123 -0.012812026 -0.002837744 -0.009608287 -0.010350012 -0.000932511 0.016907265 -0.016891797 0.006762527 -0.018439004 0.040659288 0.004068819 0.005122055 0.008256099 -0.003378060 -0.005920711 0.002549384 0.000204093 0.001602885 0.003896573 0.000078277 -0.012045442 0.000197080 0.000964406 0.004116485 -0.003018780 -0.000393836 -0.007854982 0.001920587 0.003935174 -0.008692454 -0.003101812 0.002526765 -0.001053626 -0.008641187 -0.004655634 0.002959848 -0.006098200 0.001991159 0.004342553 0.001194584 -0.004756733 -0.000683955 0.002970119 0.005343361 -0.004463294 0.004833550 0.006154257 -0.001313512 -0.002838872 0.000024594 -0.005154328 0.006239921 -0.003937566 -0.016230828 0.008394997 -0.005895567 0.047945731 0.012151609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -668.457848136401 -668.458105569730 -0.000257433329 -668.458042010988 0.000063558742 -668.458042074585 -0.000000063597 -668.458042284042 -0.000000209457 -668.458042339284 -0.000000055242 -668.458042362817 -0.000000023533 -668.458042364608 -0.000000001791 -668.458042364939 -0.000000000331 -668.458042364967 -0.000000000028 -668.458042364958 0.000000000010 -668.458042365 11 6.652823928124e+02 -3.267254631083e+03 1.080689853453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 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 -18.808137 -18.788529 -18.727462 -14.035106 -10.000101 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0.584682 0.615398 0.643298 0.661965 0.685489 0.705882 0.713143 0.759951 0.780570 0.790772 0.819131 0.819936 0.830137 0.841524 0.869564 0.893049 0.915289 0.929444 0.942278 0.949149 0.969942 1.009670 1.017729 1.059746 1.068550 1.078623 1.079129 1.083220 1.120481 1.125783 1.154739 1.179940 1.216349 1.238814 1.269641 1.279766 1.356642 1.424313 1.472987 1.678927 1.721805 1.811023 22.269727 22.419269 22.499363 22.541614 22.585215 22.614036 22.626254 22.655474 22.708476 22.781974 31.502650 41.504152 41.552244 41.569993 29.117202 29.116156 29.117675 22.044590 15.958889 15.955880 15.957050 15.959598 15.955591 15.953467 15.954841 15.954110 15.955249 15.956361 2.561280 2.525956 2.448034 2.155912 1.633517 1.591931 1.586808 1.696355 1.658128 1.541763 1.622937 1.754016 1.628038 1.515251 1.511718 1.673973 1.553071 1.033624 1.510494 1.105606 1.381208 1.342614 1.206384 1.526646 1.312325 1.370406 1.295508 2.045036 1.547341 1.508935 2.099758 1.315918 2.091470 1.723477 1.847033 1.569110 2.377370 1.815588 1.786616 1.678178 2.008726 1.510808 2.098033 1.404812 1.316839 1.231746 1.358966 1.293732 1.962743 1.348650 1.266495 1.338147 1.183672 1.388159 1.043226 1.561715 2.106783 1.131171 1.480965 1.621188 1.969816 1.899975 1.088926 1.291562 1.830916 1.191237 1.398656 1.208174 1.904221 1.258624 1.194882 1.423874 1.307893 1.431919 2.066853 1.623267 1.367710 1.779200 1.898693 1.450792 1.816292 2.182398 2.739600 2.534641 2.376233 1.463764 1.500752 2.640323 2.029458 2.372602 3.125078 1.536418 2.427111 1.882401 2.425011 2.160892 2.270671 3.173802 2.171827 2.318526 2.843084 2.107096 2.548195 2.408613 2.690982 2.635148 2.504993 2.793491 3.024826 2.618267 2.983889 2.949767 2.928742 2.839049 2.980169 2.944962 2.898223 2.845315 2.822352 2.529013 2.470657 2.597288 2.623148 2.701259 2.740087 2.951542 2.921260 2.944992 2.773601 2.858820 2.681081 2.695829 2.824564 3.321060 3.475672 5.046094 5.063161 5.381755 57.409342 57.405856 57.404558 57.408397 57.407053 57.385349 57.382728 57.396429 57.398172 57.383771 80.072538 105.845282 105.846808 105.841386 6.652823928124D+02 PT3511.500S 2017-06-13T11:12:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.247995 -0.405599 -0.221741 -0.456009 0.309657 0.406669 0.135216 -0.504753 -0.312925 -0.428504 -0.254676 0.215909 -0.691144 -0.818091 0.272692 0.308853 0.252451 0.273430 0.211354 0.209714 0.209129 0.230894 0.229024 0.238537 0.271326 0.230980 0.335602 0.00000 -9.97523 -9.96439 -9.95624 -9.94715 -9.90918 -9.90184 -9.90151 -9.89978 -9.89449 -0.98398 -0.96416 -0.94108 -0.85477 -0.77344 -0.70928 -0.68327 -0.67919 -0.64813 -0.58819 -0.58181 -0.54767 -0.51695 -0.50224 -0.48612 -0.45517 -0.43125 -0.42956 -0.41179 -0.40048 -0.39135 -0.37713 -0.37349 -0.36060 -0.35148 -0.34556 -0.34078 -0.33899 -0.33080 -0.32476 -0.31981 -0.30543 -0.28131 -0.27447 -0.23774 -0.21088 -0.19626 -0.17389 -0.04202 -0.02935 0.00968 0.01716 0.05356 0.07300 0.08330 0.09286 0.10265 0.11395 0.11582 0.14361 0.15023 0.15343 0.16204 0.16440 0.17274 0.17350 0.17438 0.18384 0.18810 0.19859 0.20241 0.21597 0.22388 0.25174 0.25943 0.26046 0.26850 0.27052 0.27691 0.28512 0.28651 0.30241 0.31318 0.31341 0.31932 0.34033 0.35294 0.35600 0.36922 0.37711 0.38653 0.38870 0.39270 0.41537 0.42410 0.43011 0.44143 0.44458 0.44631 0.49520 0.50854 0.50990 0.51418 0.53865 0.56522 0.57626 0.58468 0.61540 0.64330 0.66196 0.68549 0.70588 0.71314 0.75995 0.78057 0.79077 0.81913 0.81994 0.83014 0.84152 0.86956 0.89305 0.91529 0.92944 0.94228 0.94915 0.96994 1.00967 1.01773 1.05975 1.06855 1.07862 1.07913 1.08322 1.12048 1.12578 1.15474 1.17994 1.21635 1.23881 1.26964 1.27977 1.35664 1.42431 1.47299 1.67893 1.72180 1.81102 22.26973 22.41927 22.49936 22.54161 22.58522 22.61404 22.62625 22.65547 22.70848 22.78197 31.50265 41.50415 41.55224 41.56999 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 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 -18.80814 -18.78853 -18.72746 -14.03511 -10.00010 -9.97523 -9.96439 -9.95624 -9.94715 -9.90918 -9.90184 -9.90151 -9.89978 -9.89449 -0.98398 -0.96416 -0.94108 -0.85477 -0.77344 -0.70928 -0.68327 -0.67919 -0.64813 -0.58819 -0.58181 -0.54767 -0.51695 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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 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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13234 0.85935 0.94449 0.90926 0.99602 1.12125 1.31082 0.21174 0.31259 0.47324 1.13226 0.85953 0.94075 0.90220 1.16263 0.97867 1.32450 0.42325 0.22208 0.54093 1.13251 0.85922 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0.48687 0.17126 0.51461 0.27611 0.51461 0.27598 0.50759 0.28414 0.50856 0.26057 0.50853 0.26052 0.50411 0.24173 0.50408 0.24197 0.51115 0.27234 0.47980 0.14850 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.271091 -0.486799 -0.269595 -0.436831 0.303895 0.381283 0.151189 -0.521511 -0.311724 -0.370257 -0.241457 0.214214 -0.686042 -0.782933 0.244344 0.309986 0.246351 0.341876 0.209278 0.209418 0.208265 0.230872 0.230948 0.254161 0.253948 0.216517 0.371696 0.00000 6.93453735e-01 1.24170652e+00 -6.34443486e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7626 3.1561 -0.1613 3.6185 -69.6940 -77.2128 -85.7436 -14.9837 1.3450 -0.5657 7.8561 0.3373 -8.1935 -14.9837 1.3450 -0.5657 2.4462 68.9920 -22.8158 38.3464 8.5157 -6.7453 2.0661 3.3257 -9.4815 -3.2879 -4094.1660 -669.4675 -114.6173 -155.7418 -28.0634 -42.0020 15.6795 -47.8378 23.0631 -961.5357 -769.7779 -160.2012 7.8104 -9.3520 14.5760 0 -668.4580424 5.373E-9 2.528E-5 5.8408517,0.2507829,-6.0916346,-11.1399891,0.999967,-0.4205817 C01 [X(C10H13N1O3)] 0.6934537 1.2417065 -0.0634443 @ -0.000017764 0.000005551 -0.000026600 -0.000042167 0.000013257 -0.000009232 0.000024613 0.000032235 -0.000016034 0.000027568 0.000079346 0.000024132 -0.000032700 -0.000044542 -0.000013433 0.000036724 -0.000019592 0.000031007 0.000037088 -0.000034345 -0.000007660 -0.000012185 0.000032952 -0.000002085 0.000044158 0.000023306 -0.000003960 -0.000017699 -0.000011771 -0.000001061 0.000018424 0.000022462 0.000021705 -0.000039892 -0.000110663 0.000045805 0.000008964 0.000025216 -0.000017817 -0.000042174 -0.000021917 -0.000018952 0.000005227 0.000002222 0.000002786 -0.000018995 0.000002731 -0.000002995 0.000007455 0.000001820 0.000004371 -0.000033077 0.000001391 -0.000003667 -0.000011940 -0.000017719 0.000000604 -0.000005741 -0.000006820 -0.000012006 0.000000853 -0.000006856 0.000008800 0.000003988 -0.000009427 -0.000005665 -0.000006301 0.000004609 0.000003430 0.000017357 0.000016683 0.000014454 -0.000000758 0.000011404 -0.000019279 0.000032835 0.000013661 -0.000000051 0.000016141 -0.000005194 0.000003403 182.11189999999993 AuxInfo=1/0/N:13,14,11,10,9,8,12,6,5,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27OOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;s4;s1;s2s5;s6s7;s5;s6s9;s1;s3s4;s11;s12;s8;s9;s10;s4;s11;s11;s13;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000078396 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:13,14,11,10,9,8,12,6,5,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27OOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;s4;s1;s2s5;s6s7;s5;s6s9;s1;s3s4;s11;s12;s8;s9;s10;s4;s11;s11;s13;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3286.inp" -scrdir="/scratch/" chk=000078396-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078396 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000120 0.000033 0.022163 0.007019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.486410e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.8243299334 166 388 166 52 52 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 0 182.11189999999993 AuxInfo=1/0/N:13,14,11,10,9,8,12,6,5,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27OOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;s4;s1;s2s5;s6s7;s5;s6s9;s1;s3s4;s11;s12;s8;s9;s10;s4;s11;s11;s13;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856622 0.000000 6.698960 4.957519 0.000000 5.659999 2.654720 2.345370 0.000000 4.246277 2.395743 2.968163 1.420580 0.000000 1.404524 3.754451 5.352744 4.262306 2.845176 0.000000 3.673293 1.414290 4.370239 2.418835 1.426163 2.433018 0.000000 2.378941 2.477687 5.385230 3.725723 2.469791 1.418085 1.401463 0.000000 3.771572 3.692539 2.929026 2.518487 1.413310 2.450906 2.436766 2.831928 0.000000 2.502554 4.222849 4.294291 3.793611 2.457867 1.415039 2.810908 2.453378 1.414380 0.000000 1.476390 6.182932 7.171032 6.570768 5.160301 2.463409 4.894901 3.733345 4.318761 2.905018 0.000000 6.683887 4.026015 1.269651 1.390638 2.526410 5.283419 3.755102 4.980569 3.095783 4.505339 7.400627 0.000000 2.411048 7.253317 8.686438 7.965481 6.545252 3.730225 6.082481 4.779577 5.809546 4.402705 1.526252 8.869073 0.000000 8.075837 4.704235 2.446149 2.458428 3.836352 6.671595 4.839687 6.179454 4.600255 5.998990 8.876822 1.527780 10.323131 0.000000 2.556945 2.767346 6.426150 4.606340 3.471019 2.170501 2.187825 1.095819 3.927567 3.437995 4.030536 5.927086 4.765104 7.019730 0.000000 4.679050 4.551451 2.218309 2.761980 2.157256 3.445746 3.421604 3.923294 1.091475 2.185884 4.988353 2.810239 6.512126 4.327553 5.018993 0.000000 2.798282 5.315017 4.718877 4.676524 3.436488 2.191067 3.903757 3.452064 2.163602 1.093015 2.605142 5.177444 4.121239 6.702643 4.349525 2.500580 0.000000 6.071038 2.145801 3.237472 1.023924 2.060082 4.721087 2.491656 3.892256 3.377031 4.517196 7.137071 2.079922 8.449672 2.558727 4.588670 3.758151 5.485512 0.000000 2.120971 6.414616 6.922827 6.534134 5.167427 2.747842 5.085262 4.067619 4.197779 2.846601 1.109457 7.252746 2.188740 8.745630 4.500723 4.738437 2.357376 7.172878 0.000000 2.120710 6.406547 6.914958 6.525440 5.159584 2.743064 5.077581 4.061319 4.191540 2.842153 1.109403 7.244029 2.189129 8.736117 4.495074 4.733186 2.356892 7.164153 1.801648 0.000000 3.383909 8.237967 9.229161 8.739749 7.330289 4.597906 7.008974 5.760939 6.444550 5.033236 2.170029 9.538510 1.105192 11.027941 5.830483 7.016990 4.531781 9.300501 2.533889 2.535730 0.000000 2.664909 7.291119 9.076846 8.207992 6.800803 3.999946 6.212503 4.876063 6.188184 4.824269 2.176372 9.178676 1.103372 10.595018 4.716490 6.952714 4.667859 8.620391 3.105769 2.534032 1.792398 0.000000 2.663163 7.295606 9.081801 8.213102 6.804984 4.001417 6.216484 4.878861 6.191228 4.825871 2.176225 9.184086 1.103377 10.601226 4.718976 6.955487 4.667832 8.625540 2.534575 3.105909 1.792295 1.789220 0.000000 8.671850 5.440103 2.750605 3.191751 4.496441 7.276459 5.541723 6.850539 5.136078 6.531493 9.410728 2.155681 10.872151 1.103737 7.706923 4.751337 7.164344 3.340389 9.159975 9.322338 11.539897 11.234473 11.099565 0.000000 8.663061 5.424677 2.759167 3.183310 4.488627 7.268106 5.529631 6.838879 5.133214 6.527287 9.403255 2.155979 10.862656 1.103888 7.693261 4.753865 7.162900 3.327795 9.327013 9.142974 11.531495 11.081444 11.231262 1.776332 0.000000 8.187107 4.241751 3.368342 2.568847 3.981408 6.802445 4.694885 6.090095 5.012880 6.346516 9.138954 2.217912 10.522070 1.103852 6.800866 4.962054 7.172208 2.214008 9.080063 9.072570 11.308280 10.730908 10.735330 1.795663 1.795384 0.000000 4.839325 0.986971 5.930008 3.640167 3.247372 3.962075 1.999065 2.556960 4.427855 4.713709 6.260262 5.012969 7.159089 5.649226 2.428584 5.369997 5.797010 3.100497 6.585122 6.576767 8.199769 7.110531 7.115392 6.375380 6.358033 5.110810 0.000000 C10H13NO3 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 0 182.11189999999993 AuxInfo=1/0/N:13,14,11,10,9,8,12,6,5,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27OOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;s4;s1;s2s5;s6s7;s5;s6s9;s1;s3s4;s11;s12;s8;s9;s10;s4;s11;s11;s13;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6570860 0.2955441 0.2520224 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5445 LenP2D= 18171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.91D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.156046101464 -668.089442205560 0.066603895903 -668.338693606244 -0.249251400683 -668.369693508006 -0.030999901762 -668.450807779346 -0.081114271340 -668.457416686813 -0.006608907467 -668.457995065744 -0.000578378931 -668.458108175450 -0.000113109706 -668.458118409862 -0.000010234412 -668.458048039420 0.000070370442 -668.458048048494 -0.000000009074 -668.458048285635 -0.000000237141 -668.458048341949 -0.000000056314 -668.458048369451 -0.000000027501 -668.458048370811 -0.000000001361 -668.458048370883 -0.000000000072 -668.458048370913 -0.000000000030 -668.458048370909 0.000000000004 -668.458048371 18 6.652823523832e+02 -3.267254566219e+03 1.080689835532e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407290. 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= 13861 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= 7.06D-15 1.19D-09 XBig12= 4.05D+02 1.51D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 1.42D+02 3.09D+00. 81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 5.94D-01 7.39D-02. 81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 3.23D-04 1.93D-03. 56 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 3.48D-08 2.51D-05. 10 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 3.31D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 1.36D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.25D-15 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.321 -1.441 130.947 0.073 0.064 66.440 336.488 -10.031 279.793 0.193 0.174 100.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1080.800S 2017-06-13T11:17:22.000+02:00 -18.80814 -18.78853 -18.72746 -14.03511 -10.00010 -9.97524 -9.96440 -9.95624 -9.94715 -9.90918 -9.90184 -9.90151 -9.89978 -9.89449 -0.98398 -0.96416 -0.94108 -0.85477 -0.77344 -0.70928 -0.68327 -0.67919 -0.64813 -0.58819 -0.58181 -0.54767 -0.51695 -0.50224 -0.48612 -0.45517 -0.43125 -0.42956 -0.41179 -0.40048 -0.39135 -0.37713 -0.37349 -0.36060 -0.35148 -0.34556 -0.34078 -0.33899 -0.33080 -0.32476 -0.31981 -0.30543 -0.28131 -0.27447 -0.23774 -0.21088 -0.19626 -0.17389 -0.04202 -0.02934 0.00969 0.01716 0.05356 0.07300 0.08330 0.09286 0.10265 0.11395 0.11582 0.14361 0.15023 0.15343 0.16204 0.16440 0.17274 0.17351 0.17438 0.18384 0.18810 0.19861 0.20242 0.21597 0.22389 0.25174 0.25943 0.26045 0.26850 0.27053 0.27692 0.28512 0.28652 0.30242 0.31321 0.31340 0.31932 0.34035 0.35294 0.35600 0.36921 0.37709 0.38650 0.38870 0.39270 0.41537 0.42408 0.43010 0.44144 0.44458 0.44629 0.49520 0.50854 0.50990 0.51418 0.53864 0.56522 0.57626 0.58468 0.61539 0.64329 0.66196 0.68548 0.70588 0.71315 0.75995 0.78057 0.79077 0.81912 0.81994 0.83014 0.84152 0.86956 0.89305 0.91529 0.92944 0.94228 0.94915 0.96994 1.00966 1.01773 1.05975 1.06855 1.07862 1.07913 1.08322 1.12048 1.12581 1.15479 1.17994 1.21636 1.23882 1.26966 1.27977 1.35665 1.42431 1.47298 1.67894 1.72180 1.81102 22.26973 22.41927 22.49936 22.54161 22.58521 22.61404 22.62625 22.65547 22.70848 22.78197 31.50265 41.50415 41.55225 41.56999 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.271079 -0.486786 -0.269617 -0.436871 0.303938 0.381211 0.151195 -0.521498 -0.311737 -0.370228 -0.241502 0.214246 -0.686014 -0.782905 0.244338 0.309981 0.246350 0.341879 0.209286 0.209434 0.208260 0.230865 0.230942 0.254160 0.253942 0.216511 0.371697 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 O O O N C C C C C C C C C C -0.271079 -0.115089 -0.269617 -0.094992 0.303938 0.381211 0.151195 -0.277159 -0.001756 -0.123877 0.177218 0.214246 -0.015947 -0.058292 0.00000 -6.76234757e-01 1.25274667e+00 6.73524286e-03 2.11321221e+02 -1.44076457e+00 1.30947004e+02 7.28120932e-02 6.43652158e-02 6.64402914e+01 -7.5822 -5.0779 -0.0009 -0.0007 -0.0005 5.2318 41.1295 51.9826 72.9689 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 41.1152 51.9470 72.9689 89.2794 100.6020 108.9525 168.8743 189.4243 224.0090 245.1354 255.1399 291.2881 302.6174 338.0725 371.3203 384.3886 445.6283 470.8997 541.5672 570.0703 590.6911 615.0491 623.4408 709.1287 723.0066 727.8784 803.8667 812.4504 826.0987 836.0097 855.9865 933.8782 961.9704 962.3290 996.1673 1037.9168 1040.0105 1081.5890 1116.3647 1137.2699 1147.1320 1159.6857 1225.5824 1231.6778 1263.1907 1271.4204 1321.0486 1369.3743 1388.6490 1391.2858 1401.3903 1434.7081 1449.6208 1460.3663 1468.7645 1478.0591 1489.5216 1502.3462 1518.6858 1606.7649 1614.5558 1634.2043 2957.3761 2994.3369 2997.1315 3015.2527 3094.4784 3095.0605 3097.4519 3105.3825 3144.6319 3166.6380 3192.5889 3517.3390 3617.3039 2.0890 1.4354 4.7750 3.3720 4.1145 1.8036 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