Gaussian 09 GINC-KIMIK2020 CBGUSER 000108115 EM64L-G09RevD.01 31-Jul-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 142.09109999999998 0 1 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1;s3;s4;s4;s5s6;s5s7;s1;s10;s6;s7;s8;s9;s10;s10;s11;s11;s11;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16108.inp" -scrdir="/scratch/" chk=000108115.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 000108115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 4 10 3 22 5 21 6 7 8 9 8 12 9 13 14 15 11 16 17 18 19 20 1.3609 1.4268 1.372 0.9722 1.4104 1.0121 1.395 1.3949 1.3948 1.3949 1.3948 1.0865 1.395 1.0845 1.087 1.0868 1.5138 1.0967 1.0967 1.0937 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 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 4 3 2 2 5 1 1 6 3 3 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 11 11 16 10 10 10 18 18 19 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 22 5 21 21 6 7 7 8 9 9 8 12 12 9 13 13 6 14 14 7 15 15 11 16 17 16 17 17 18 19 20 19 20 20 117.0841 101.8445 122.4686 117.1699 120.3389 120.0137 119.9886 119.9976 120.0115 119.9835 120.0049 120.0071 120.3215 119.6714 119.9947 124.0108 115.9944 119.997 120.6843 119.3186 119.9986 121.387 118.6144 109.0216 110.5067 110.5642 108.0424 107.8513 110.764 111.0152 110.6246 110.6156 108.8121 108.8164 106.838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 22 22 2 2 21 21 1 1 7 7 1 1 6 6 3 3 9 9 3 3 8 8 4 4 12 12 4 4 13 13 1 1 1 16 16 16 17 17 17 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 4 4 10 10 10 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 6 7 11 16 17 5 21 8 9 8 9 8 12 8 12 9 13 9 13 6 14 6 14 7 15 7 15 5 14 5 14 5 15 5 15 18 19 20 18 19 20 18 19 20 -179.9952 0.0759 179.3949 -62.0035 60.9927 117.6269 -64.1039 178.7274 -1.2342 0.5116 -179.45 -179.9146 0.0534 0.0143 179.9823 179.9194 0.0231 -0.0095 -179.9058 -179.9521 0.037 0.0095 179.9986 179.9568 -0.0811 -0.0047 179.9573 -0.0142 179.9965 -179.9824 0.0283 0.0047 -179.9584 179.9091 -0.054 -179.9841 -59.0744 59.1068 59.8827 -179.2076 -61.0263 -59.8938 61.0159 179.1972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19965 LenC2= 3638 LenP2D= 12768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.82D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.00762 0.01337 0.01375 0.01980 0.02150 0.02156 0.02156 0.02157 0.02157 0.02160 0.02165 0.02175 0.02209 0.03149 0.05522 0.05755 0.05783 0.05853 0.11062 0.13558 0.13767 0.15656 0.15973 0.16000 0.16000 0.16004 0.16065 0.16169 0.18858 0.22005 0.22051 0.22963 0.23781 0.24055 0.24876 0.25516 0.31053 0.31897 0.34048 0.34062 0.34239 0.34338 0.34453 0.35176 0.35218 0.35286 0.35585 0.38376 0.41401 0.42263 0.44033 0.45757 0.46340 0.46497 0.46752 0.48771 0.50476 0.52874 0.57369 RFO step: Lambda=-1.19839900D-06. 1 2 3 0.00194450 0.00000441 0.00000000 0.00000320 0.00000146 0.00000146 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.66046 2.78331 2.79793 1.87764 2.71161 1.94871 2.67969 2.67583 2.68901 2.66950 2.65470 2.06803 2.67255 2.06757 2.07312 2.06557 2.88539 2.09825 2.09820 2.08880 2.08518 2.08520 2.05085 1.79367 1.97200 1.84943 1.97667 2.01582 2.18084 2.08652 2.06525 2.13298 2.08275 2.10007 2.07157 2.11154 2.09565 2.11448 2.07303 2.09976 2.09797 2.08540 2.10157 2.08226 2.09899 1.86563 1.91225 1.91243 1.94053 1.94057 1.89228 1.92293 1.93053 1.93047 1.89448 1.89452 1.88993 -3.13522 0.00165 -3.14082 -1.03632 1.03772 2.04019 -2.06880 2.75992 -0.45367 0.65686 -2.55673 3.14058 0.00252 0.00344 -3.13462 3.13981 -0.00870 -0.00668 3.12800 3.06194 -0.06878 -0.00978 -3.14049 -3.06237 0.10818 0.00653 -3.10611 0.00481 3.13561 -3.14039 -0.00960 0.00167 3.11403 -3.13317 -0.02081 3.14077 -1.04776 1.04611 1.05442 -3.13411 -1.04024 -1.05582 1.03884 3.13271 0.00027 0.00017 0.00001 -0.00007 -0.00047 -0.00005 -0.00002 -0.00017 0.00010 0.00004 -0.00010 -0.00002 -0.00012 0.00000 0.00000 0.00001 -0.00007 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00030 0.00004 0.00006 -0.00004 -0.00008 -0.00002 -0.00008 0.00011 0.00007 -0.00001 -0.00006 -0.00006 -0.00001 0.00007 -0.00002 -0.00002 0.00005 0.00001 -0.00005 0.00004 0.00003 -0.00006 0.00004 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00004 -0.00008 -0.00009 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00060 0.00052 -0.00041 0.00014 -0.00092 -0.00020 0.00002 -0.00025 0.00022 0.00005 -0.00023 -0.00002 -0.00024 -0.00004 -0.00001 0.00000 -0.00014 0.00002 0.00002 0.00001 -0.00007 -0.00008 -0.00019 -0.00063 -0.00014 -0.00051 0.00033 -0.00027 0.00017 0.00010 0.00006 0.00008 -0.00015 -0.00005 -0.00015 0.00020 -0.00001 -0.00024 0.00025 0.00003 -0.00019 0.00016 0.00008 -0.00035 0.00027 -0.00001 -0.00007 -0.00008 0.00018 0.00019 -0.00020 0.00014 -0.00014 -0.00016 -0.00005 -0.00004 0.00025 -0.00008 -0.00010 -0.00007 0.00010 -0.00024 -0.00120 -0.00126 -0.00149 -0.00159 -0.00094 -0.00104 -0.00011 -0.00006 -0.00009 -0.00003 0.00004 0.00006 0.00001 0.00003 -0.00023 -0.00011 -0.00014 -0.00002 0.00016 0.00018 0.00006 0.00009 0.00016 0.00004 0.00010 -0.00002 0.00000 -0.00004 -0.00002 -0.00005 0.00003 -0.00003 0.00009 0.00002 -0.00003 0.00008 0.00003 -0.00003 0.00009 0.00030 0.00014 0.00030 -0.00013 -0.00069 -0.00001 -0.00003 -0.00022 0.00022 0.00019 -0.00005 -0.00002 -0.00008 0.00006 0.00004 0.00005 -0.00011 -0.00002 -0.00003 -0.00005 0.00000 0.00000 -0.00126 0.00101 0.00040 -0.00004 -0.00057 0.00001 -0.00036 0.00035 0.00023 -0.00006 -0.00019 -0.00026 -0.00005 0.00030 -0.00016 -0.00009 0.00025 0.00014 -0.00027 0.00013 0.00011 -0.00027 0.00016 -0.00047 -0.00020 -0.00013 0.00032 0.00028 0.00017 -0.00013 0.00010 0.00011 -0.00005 -0.00005 0.00001 -0.00012 -0.00039 0.00029 0.00029 0.00030 0.00289 0.00240 -0.00340 -0.00367 -0.00322 -0.00349 -0.00030 0.00002 -0.00004 0.00028 0.00001 0.00020 -0.00027 -0.00008 -0.00069 -0.00075 -0.00043 -0.00049 0.00039 0.00057 0.00013 0.00031 0.00039 0.00045 0.00007 0.00012 0.00022 0.00003 0.00004 -0.00015 0.00001 -0.00007 0.00008 0.00036 0.00027 0.00043 -0.00028 -0.00036 -0.00020 0.00090 0.00065 -0.00011 0.00001 -0.00161 -0.00020 0.00000 -0.00047 0.00044 0.00024 -0.00028 -0.00004 -0.00032 0.00002 0.00003 0.00005 -0.00025 -0.00001 -0.00001 -0.00004 -0.00007 -0.00007 -0.00145 0.00037 0.00025 -0.00056 -0.00024 -0.00025 -0.00020 0.00045 0.00029 0.00003 -0.00034 -0.00031 -0.00019 0.00050 -0.00017 -0.00033 0.00049 0.00017 -0.00046 0.00029 0.00019 -0.00062 0.00042 -0.00048 -0.00027 -0.00021 0.00050 0.00048 -0.00003 0.00001 -0.00004 -0.00004 -0.00010 -0.00009 0.00027 -0.00020 -0.00050 0.00023 0.00038 0.00006 0.00168 0.00114 -0.00489 -0.00526 -0.00416 -0.00453 -0.00041 -0.00004 -0.00013 0.00024 0.00005 0.00026 -0.00025 -0.00005 -0.00093 -0.00087 -0.00057 -0.00051 0.00055 0.00075 0.00019 0.00040 0.00055 0.00048 0.00016 0.00010 0.00022 -0.00001 0.00002 -0.00020 0.00004 -0.00010 0.00017 0.00038 0.00024 0.00051 -0.00025 -0.00039 -0.00012 2.66136 2.78396 2.79782 1.87765 2.71000 1.94851 2.67968 2.67536 2.68945 2.66974 2.65443 2.06799 2.67222 2.06759 2.07315 2.06562 2.88515 2.09824 2.09819 2.08876 2.08511 2.08513 2.04940 1.79405 1.97225 1.84887 1.97643 2.01557 2.18064 2.08697 2.06553 2.13300 2.08241 2.09976 2.07137 2.11204 2.09548 2.11416 2.07352 2.09993 2.09751 2.08570 2.10177 2.08164 2.09941 1.86515 1.91198 1.91222 1.94103 1.94105 1.89225 1.92294 1.93049 1.93043 1.89438 1.89443 1.89020 -3.13542 0.00116 -3.14059 -1.03593 1.03778 2.04187 -2.06766 2.75503 -0.45894 0.65270 -2.56127 3.14018 0.00249 0.00331 -3.13438 3.13987 -0.00844 -0.00693 3.12795 3.06101 -0.06964 -0.01035 -3.14101 -3.06182 0.10893 0.00672 -3.10572 0.00536 3.13609 -3.14023 -0.00950 0.00189 3.11402 -3.13315 -0.02101 3.14081 -1.04786 1.04628 1.05480 -3.13387 -1.03972 -1.05607 1.03845 3.13259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000472 0.000076 0.009406 0.001944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.595981e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 4 10 3 22 5 21 6 7 8 9 8 12 9 13 14 15 11 16 17 18 19 20 1.4079 1.4729 1.4806 0.9936 1.4349 1.0312 1.418 1.416 1.423 1.4126 1.4048 1.0944 1.4143 1.0941 1.097 1.0931 1.5269 1.1103 1.1103 1.1053 1.1034 1.1034 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 3 2 2 5 1 1 6 3 3 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 11 11 16 10 10 10 18 18 19 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 22 5 21 21 6 7 7 8 9 9 8 12 12 9 13 13 6 14 14 7 15 15 11 16 17 16 17 17 18 19 20 19 20 20 117.5052 102.7699 112.9873 105.9644 113.2551 115.498 124.9527 119.5487 118.3299 122.2106 119.3326 120.3251 118.6922 120.9824 120.0719 121.151 118.7759 120.3076 120.2047 119.4848 120.4114 119.3046 120.2632 106.8929 109.5637 109.5742 111.1844 111.1865 108.4197 110.1758 110.6113 110.6078 108.5457 108.5479 108.2852 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 10 10 4 4 4 22 22 2 2 21 21 1 1 7 7 1 1 6 6 3 3 9 9 3 3 8 8 4 4 12 12 4 4 13 13 1 1 1 16 16 16 17 17 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 4 4 10 10 10 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 6 7 11 16 17 5 21 8 9 8 9 8 12 8 12 9 13 9 13 6 14 6 14 7 15 7 15 5 14 5 14 5 15 5 15 18 19 20 18 19 20 18 19 -179.6348 0.0947 -179.9556 -59.3766 59.4568 116.8944 -118.5334 158.1319 -25.9935 37.6354 -146.49 179.9422 0.1446 0.1971 -179.6005 179.8979 -0.4983 -0.3827 179.2211 175.4362 -3.9407 -0.5602 -179.9371 -175.4607 6.1982 0.3739 -177.9673 0.2758 179.6572 -179.9313 -0.5499 0.0958 178.4209 -179.5174 -1.1922 179.9531 -60.0321 59.9378 60.4141 -179.5711 -59.6012 -60.4939 59.5209 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1;s3;s4;s4;s5s6;s5s7;s1;s10;s6;s7;s8;s9;s10;s10;s11;s11;s11;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.402923 0.000000 5.561084 1.372039 0.000000 1.360893 5.070478 4.200192 0.000000 4.150648 2.439173 1.410436 2.789756 0.000000 2.386872 4.854409 3.705129 1.394969 2.415819 0.000000 2.386510 4.239476 3.705203 1.394900 2.416123 2.416069 0.000000 3.658544 3.699500 2.429569 2.416079 1.394810 1.394778 2.789909 0.000000 3.658382 2.844685 2.429338 2.416040 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13219 0.85948 0.93682 0.88449 1.02663 1.13667 1.31804 0.19295 0.28970 0.46215 1.13243 0.85930 0.96093 0.92307 1.21103 1.03507 1.17273 0.38915 0.32402 0.36052 1.15901 0.83133 0.81339 0.71621 0.93997 0.84276 1.32057 0.18264 0.09959 0.52374 1.17432 0.81407 0.77447 0.23394 0.77698 0.96532 0.84720 -0.02959 -0.10463 0.19699 1.17436 0.81407 0.76850 0.27885 0.81502 0.96267 0.81880 -0.08236 -0.25355 0.18872 1.17430 0.81413 0.74848 0.52787 0.92117 0.93433 0.79281 0.03895 0.15572 0.24703 1.17427 0.81412 0.74781 0.50834 0.93426 0.92786 0.79868 0.02534 0.13001 0.29014 1.17427 0.81417 0.74417 0.51765 0.92430 0.91674 0.81818 0.13839 0.09125 0.27098 1.17427 0.81407 0.74253 0.55142 0.92238 0.93200 0.80213 0.13146 0.12770 0.25806 1.17432 0.81422 0.74709 0.58351 0.86994 0.78068 0.97115 0.05180 0.08320 0.17250 1.17419 0.81429 0.72593 0.67847 0.86993 0.92766 0.93853 0.12765 0.20525 0.24121 0.51623 0.23760 0.52176 0.22463 0.51930 0.25979 0.51597 0.22711 0.52062 0.27660 0.52052 0.27582 0.51273 0.28036 0.51261 0.25688 0.51271 0.25754 0.50191 0.21003 0.49988 0.14544 -1.4993 -0.3283 1.6088 2.2235 -48.2557 -60.6326 -68.0686 -9.1862 -7.5923 -2.0293 10.7299 -1.6470 -9.0829 -9.1862 -7.5923 -2.0293 -72.0485 11.1200 -0.2613 -9.1162 3.0647 33.8391 -5.9553 -0.9896 1.7787 8.9484 -2286.9127 -399.8945 -85.1707 -61.7651 -148.8199 8.3841 -1.5562 0.4480 0.1255 -496.7577 -448.6602 -93.2065 -39.1135 -8.3079 16.2012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1;s3;s4;s4;s5s6;s5s7;s1;s10;s6;s7;s8;s9;s10;s10;s11;s11;s11;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.473718 0.000000 5.673854 1.480602 0.000000 1.407857 5.081969 4.271019 0.000000 4.243517 2.431167 1.434923 2.838877 0.000000 2.389910 4.866047 3.745962 1.418028 2.452724 0.000000 2.504246 4.234306 3.779631 1.415988 2.453217 2.448731 0.000000 3.693003 3.717926 2.453920 2.448652 1.422962 1.404809 2.825708 0.000000 3.774380 2.830048 2.493090 2.451945 1.412640 2.823997 1.414250 2.447410 0.000000 1.472864 7.127703 6.566097 2.463061 5.153010 3.737750 2.902953 4.910252 4.316623 0.000000 2.409915 8.609950 7.969289 3.732395 6.540461 4.790338 4.402140 6.101007 5.809198 1.526885 0.000000 2.568357 5.842326 4.631346 2.167601 3.451158 1.094355 3.432602 2.180341 3.918215 4.037719 4.781086 0.000000 2.797019 4.861029 4.654162 2.192018 3.434374 3.449310 1.094112 3.919601 2.164931 2.600519 4.116646 4.346497 0.000000 4.556150 4.074064 2.675485 3.439100 2.190672 2.166583 3.922726 1.097048 3.444291 5.870130 6.955804 2.508186 5.016647 0.000000 4.676013 2.483094 2.727496 3.443767 2.168370 3.916749 2.180137 3.435891 1.093052 4.977347 6.502202 5.010941 2.491931 4.345602 0.000000 2.120714 7.007846 6.505365 2.747224 5.157272 4.070965 2.842379 5.099957 4.191892 1.110345 2.188505 4.508586 2.353927 6.101753 4.727472 0.000000 2.120829 6.905171 6.534063 2.747951 5.159002 4.067893 2.844832 5.097139 4.194812 1.110321 2.188514 4.502317 2.351877 6.099234 4.720960 1.801325 0.000000 3.382954 9.250571 8.735845 4.600059 7.324894 5.770489 5.032144 7.027231 6.443093 2.171950 1.105344 5.845582 4.526500 7.934372 7.004324 2.533929 2.534463 0.000000 2.662672 8.903406 8.231409 4.002766 6.799059 4.888052 4.825319 6.231550 6.190785 2.176037 1.103432 4.732278 4.662995 7.007189 6.943339 3.105400 2.533853 1.793100 0.000000 2.661844 8.982366 8.208283 4.001666 6.797222 4.889728 4.823628 6.233067 6.188523 2.175999 1.103440 4.737121 4.664057 7.008480 6.947604 2.534295 3.105370 1.793131 1.788620 0.000000 6.146315 2.023723 1.031213 4.778924 2.071439 4.013865 4.494602 2.631337 3.308908 7.162349 8.502502 4.746203 5.432067 2.473420 3.627324 7.223746 7.117010 9.329502 8.651812 8.738584 0.000000 6.988260 0.993603 1.956981 5.604799 2.992052 5.432568 4.690761 4.289992 3.288742 7.585952 9.081777 6.415154 5.243955 4.623756 2.800904 7.330553 7.432102 9.687777 9.471679 9.392467 2.602971 0.000000 3.6342047 0.4608097 0.4126540 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 3916 NPrTT= 19965 LenC2= 3631 LenP2D= 12672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.43D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.697523365889 -515.767716968399 -0.070193602510 -515.889133830954 -0.121416862555 -515.893636236569 -0.004502405615 -515.898957232107 -0.005320995537 -515.899498242427 -0.000541010320 -515.899512986914 -0.000014744487 -515.899515740396 -0.000002753483 -515.899479780923 0.000035959473 -515.899479770042 0.000000010881 -515.899479912010 -0.000000141968 -515.899479960599 -0.000000048589 -515.899479961626 -0.000000001027 -515.899479961670 -0.000000000044 -515.899479961694 -0.000000000024 -515.899479962 15 5.142178345961e+02 -2.383317327990e+03 7.642176569208e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.89874662e-01 -1.29169264e-01 6.32960798e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.028339193 0.029099674 -0.000285337 -0.014866927 -0.030935379 -0.013554328 0.034187923 0.050368648 0.000385471 -0.008183718 -0.012894853 0.000086072 -0.032753237 -0.015900237 0.001029076 0.000287855 0.012458826 0.000122448 -0.013986827 -0.012489574 0.000465002 0.002739673 0.014371596 -0.000755449 0.003237332 -0.013892871 0.000344141 0.019547224 -0.009505201 -0.000376135 0.003135396 0.010263556 0.000123368 0.004462883 0.003780639 -0.000007313 0.006089896 -0.001655013 -0.000065528 -0.003884612 0.005595681 -0.000192014 -0.005707975 -0.002132591 -0.000598952 -0.006175881 -0.007151557 0.004809948 -0.006378675 -0.007131479 -0.004529255 0.002885660 -0.006219952 0.000033518 0.001964257 0.002072438 -0.005767512 0.002170190 0.002212905 0.005710251 -0.005205734 0.005621040 -0.006582647 -0.011903897 -0.015936294 0.019605173 0.050368648 0.013018582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.923737252659 -515.923770438464 -0.000033185805 -515.923768411236 0.000002027228 -515.923771473829 -0.000003062592 -515.923771484101 -0.000000010272 -515.923771509087 -0.000000024987 -515.923771509769 -0.000000000682 -515.923771509893 -0.000000000124 -515.923771509895 -0.000000000002 -515.923771509892 0.000000000004 -515.923771510 10 5.134236094189e+02 -2.360409490570e+03 7.532594526845e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 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 O O O O O O O O O O O O O O O O O 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 -18.798994 -18.779800 -14.051407 -9.952074 -9.951014 -9.936976 -9.904709 -9.901455 -9.899675 -9.898819 -9.890015 -0.975284 -0.955440 -0.801765 -0.750103 -0.696024 -0.673616 -0.639923 -0.576540 -0.545746 -0.527398 -0.482199 -0.470334 -0.461852 -0.423887 -0.407156 -0.394371 -0.385787 -0.372780 -0.355961 -0.346109 -0.343729 -0.332568 -0.317556 -0.309664 -0.282161 -0.272377 -0.249561 -0.227100 -0.220532 -0.162819 -0.034191 -0.017512 0.011996 0.056870 0.065784 0.087308 0.089213 0.097953 0.112929 0.119345 0.151348 0.157340 0.163137 0.166105 0.172102 0.181730 0.187319 0.199373 0.202140 0.221646 0.261864 0.267655 0.272684 0.276329 0.294010 0.302662 0.310917 0.317816 0.336778 0.348640 0.361031 0.365070 0.371114 0.393551 0.399722 0.407549 0.416698 0.429553 0.433488 0.440430 0.460864 0.467064 0.486904 0.498433 0.537593 0.540400 0.618963 0.627631 0.639814 0.654774 0.658737 0.680720 0.711895 0.717317 0.790730 0.823757 0.829044 0.842255 0.870678 0.891574 0.911698 0.932270 0.947066 0.956268 0.985615 1.039905 1.048841 1.071253 1.072463 1.081796 1.102228 1.140725 1.188588 1.267059 1.287703 1.332885 1.416468 1.478404 1.590353 1.807867 22.277052 22.504082 22.538025 22.580786 22.630193 22.632617 22.709918 22.779669 31.483934 41.429061 41.574767 29.119481 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2.767886 2.830598 2.673780 2.690714 2.645338 2.699318 3.991742 3.316122 4.447772 5.384580 57.409997 57.405003 57.408017 57.408015 57.383094 57.392081 57.396992 57.382247 80.067904 105.852808 105.841688 5.134236094189D+02 PT866S 2017-07-31T18:34:32.000+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 O O N C C C C C C C C H H H H H H H H H H H -0.239123 -0.368251 -0.429206 0.350924 0.514921 -0.354784 -0.350846 -0.410092 -0.456008 -0.248388 -0.703113 0.246162 0.253610 0.220914 0.256924 0.202774 0.203662 0.206914 0.230518 0.229755 0.288054 0.354680 0.00000 -9.93698 -9.90471 -9.90145 -9.89967 -9.89882 -9.89001 -0.97528 -0.95544 -0.80176 -0.75010 -0.69602 -0.67362 -0.63992 -0.57654 -0.54575 -0.52740 -0.48220 -0.47033 -0.46185 -0.42389 -0.40716 -0.39437 -0.38579 -0.37278 -0.35596 -0.34611 -0.34373 -0.33257 -0.31756 -0.30966 -0.28216 -0.27238 -0.24956 -0.22710 -0.22053 -0.16282 -0.03419 -0.01751 0.01200 0.05687 0.06578 0.08731 0.08921 0.09795 0.11293 0.11934 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13234 0.85935 0.94438 0.90897 0.99229 1.12081 1.31502 0.20822 0.31468 0.47438 1.13254 0.85925 0.96496 0.93608 1.24072 1.00512 1.12411 0.45724 0.31128 0.39118 1.15958 0.83064 0.85838 0.82753 0.93223 0.80789 1.20729 0.16182 0.12247 0.46380 1.17444 0.81409 0.77369 0.29669 0.75936 0.95367 0.82497 -0.03560 -0.09792 0.20370 1.17439 0.81409 0.76728 0.33686 0.81451 0.94599 0.81464 -0.09226 -0.18484 0.20600 1.17435 0.81413 0.75019 0.54275 0.91703 0.92528 0.78229 0.05485 0.14407 0.24803 1.17432 0.81416 0.74668 0.52333 0.91788 0.91813 0.79791 0.03002 0.12220 0.28915 1.17434 0.81416 0.74652 0.54006 0.91700 0.91385 0.79656 0.11735 0.09967 0.26636 1.17434 0.81410 0.74623 0.54718 0.91166 0.92682 0.78723 0.08918 0.11278 0.25613 1.17442 0.81422 0.74716 0.60636 0.84471 0.77424 0.96176 0.05184 0.09044 0.17725 1.17422 0.81433 0.72536 0.68950 0.86165 0.92038 0.93589 0.12508 0.20122 0.23828 0.51209 0.24040 0.51675 0.24120 0.51450 0.26055 0.51201 0.23827 0.51469 0.28072 0.51467 0.28046 0.50788 0.28691 0.50854 0.26025 0.50853 0.26036 0.50090 0.21126 0.48518 0.14902 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 O O N C C C C C C C C H H H H H H H H H H H -0.270429 -0.422494 -0.371638 0.332906 0.403350 -0.352957 -0.333791 -0.385867 -0.365639 -0.242397 -0.685909 0.247513 0.242050 0.224953 0.249712 0.204584 0.204875 0.205219 0.231209 0.231112 0.287844 0.365794 0.00000 -4.20756688e-02 -3.72757966e-01 2.19338386e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1069 -0.9475 0.5575 1.1045 -52.7601 -58.2601 -69.4120 -6.0461 -3.3152 -3.4301 7.3840 1.8840 -9.2680 -6.0461 -3.3152 -3.4301 -29.1797 6.7631 -8.4201 -15.6289 -11.8676 14.8200 0.2987 -0.8484 0.2956 13.9327 -2512.8666 -391.9902 -92.1954 7.7843 -68.8395 31.9617 -6.9036 18.8670 -2.6193 -479.0369 -489.2549 -93.9650 -58.2487 -5.9190 17.2053 0 -515.9237715 4.766E-9 1.468E-4 5.4898155,1.4006983,-6.8905138,-4.4951043,-2.4647381,-2.5501946 C01 [X(C8H11N1O2)] -0.0420757 -0.372758 0.2193384 @ 0.000273811 0.000327309 -0.000032665 -0.000053767 0.000020047 0.000004866 0.000454400 -0.000110701 0.000097839 -0.000477969 -0.000250436 0.000036636 -0.000661657 0.000050153 -0.000035606 -0.000058519 0.000090012 0.000027510 -0.000001496 0.000070326 -0.000012209 0.000248964 0.000033744 -0.000055618 0.000244008 0.000008491 0.000058512 0.000120211 -0.000284770 0.000006557 -0.000062657 0.000062633 -0.000000555 0.000020158 -0.000034169 0.000000938 0.000031212 0.000019479 0.000001002 -0.000040905 -0.000025766 -0.000018347 -0.000045934 0.000011645 -0.000017228 -0.000029513 0.000028253 -0.000013791 -0.000021896 0.000028402 0.000012551 -0.000005381 0.000025259 -0.000002402 -0.000004604 -0.000020745 0.000010987 -0.000005038 -0.000021979 -0.000010040 0.000061004 -0.000030035 0.000007879 0.000015565 0.000002846 -0.000066817 142.09109999999998 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1;s3;s4;s4;s5s6;s5s7;s1;s10;s6;s7;s8;s9;s10;s10;s11;s11;s11;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000108115 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1;s3;s4;s4;s5s6;s5s7;s1;s10;s6;s7;s8;s9;s10;s10;s11;s11;s11;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16679.inp" -scrdir="/scratch/" chk=000108115-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 000108115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 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 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 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 (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| 0.000648 0.000146 0.051222 0.011394 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.518352e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 577.8026589904 132 308 132 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1;s3;s4;s4;s5s6;s5s7;s1;s10;s6;s7;s8;s9;s10;s10;s11;s11;s11;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.473717 0.000000 5.673853 1.480602 0.000000 1.407856 5.081969 4.271020 0.000000 4.243517 2.431167 1.434922 2.838877 0.000000 2.389910 4.866048 3.745962 1.418029 2.452725 0.000000 2.504245 4.234306 3.779631 1.415988 2.453217 2.448731 0.000000 3.693003 3.717926 2.453920 2.448653 1.422962 1.404809 2.825707 0.000000 3.774379 2.830049 2.493090 2.451946 1.412640 2.823998 1.414250 2.447410 0.000000 1.472864 7.127703 6.566097 2.463061 5.153010 3.737750 2.902953 4.910252 4.316622 0.000000 2.409915 8.609950 7.969289 3.732394 6.540461 4.790338 4.402139 6.101007 5.809197 1.526885 0.000000 2.568356 5.842326 4.631346 2.167601 3.451158 1.094355 3.432602 2.180342 3.918215 4.037719 4.781085 0.000000 2.797018 4.861030 4.654163 2.192018 3.434375 3.449311 1.094112 3.919601 2.164931 2.600519 4.116645 4.346497 0.000000 4.556150 4.074064 2.675485 3.439100 2.190672 2.166583 3.922726 1.097049 3.444292 5.870130 6.955804 2.508187 5.016648 0.000000 4.676012 2.483094 2.727496 3.443767 2.168370 3.916749 2.180137 3.435890 1.093052 4.977347 6.502202 5.010941 2.491932 4.345602 0.000000 2.120714 7.007846 6.505365 2.747224 5.157273 4.070965 2.842379 5.099958 4.191892 1.110345 2.188505 4.508586 2.353927 6.101754 4.727473 0.000000 2.120830 6.905171 6.534063 2.747951 5.159002 4.067893 2.844832 5.097139 4.194812 1.110321 2.188514 4.502317 2.351876 6.099234 4.720960 1.801326 0.000000 3.382954 9.250571 8.735845 4.600059 7.324894 5.770488 5.032143 7.027231 6.443093 2.171950 1.105343 5.845581 4.526500 7.934372 7.004324 2.533929 2.534463 0.000000 2.662673 8.903406 8.231409 4.002766 6.799060 4.888052 4.825319 6.231551 6.190785 2.176037 1.103432 4.732278 4.662995 7.007190 6.943340 3.105401 2.533854 1.793099 0.000000 2.661844 8.982366 8.208283 4.001665 6.797222 4.889729 4.823628 6.233067 6.188523 2.176000 1.103440 4.737121 4.664057 7.008480 6.947604 2.534295 3.105371 1.793130 1.788621 0.000000 6.146315 2.023723 1.031213 4.778924 2.071439 4.013865 4.494602 2.631337 3.308908 7.162350 8.502502 4.746204 5.432067 2.473421 3.627323 7.223746 7.117010 9.329502 8.651813 8.738585 0.000000 6.988260 0.993603 1.956981 5.604799 2.992052 5.432568 4.690761 4.289992 3.288743 7.585952 9.081777 6.415154 5.243956 4.623756 2.800904 7.330554 7.432102 9.687777 9.471679 9.392468 2.602971 0.000000 C8H11NO2 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 0 142.09109999999998 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1;s3;s4;s4;s5s6;s5s7;s1;s10;s6;s7;s8;s9;s10;s10;s11;s11;s11;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.6342046 0.4608097 0.4126540 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= 3916 NPrTT= 19965 LenC2= 3631 LenP2D= 12672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.43D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.743562102647 -515.799975970132 -0.056413867484 -515.907300262960 -0.107324292829 -515.915749946309 -0.008449683349 -515.923177711091 -0.007427764781 -515.923790271905 -0.000612560815 -515.923827267617 -0.000036995712 -515.923832028021 -0.000004760403 -515.923775995322 0.000056032699 -515.923775922384 0.000000072938 -515.923776177950 -0.000000255567 -515.923776226366 -0.000000048416 -515.923776227802 -0.000000001435 -515.923776227997 -0.000000000195 -515.923776228058 -0.000000000061 -515.923776228055 0.000000000003 -515.923776228 16 5.134235970617e+02 -2.360409483752e+03 7.532594514719e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 939524096 MDV= 900920396 LenX= 900920396 LenY= 900902531 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713846. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.41D-15 1.45D-09 XBig12= 3.10D+02 1.32D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.41D-15 1.45D-09 XBig12= 1.07D+02 1.89D+00. 66 vectors produced by pass 2 Test12= 5.41D-15 1.45D-09 XBig12= 5.45D-01 7.99D-02. 66 vectors produced by pass 3 Test12= 5.41D-15 1.45D-09 XBig12= 2.06D-04 1.45D-03. 37 vectors produced by pass 4 Test12= 5.41D-15 1.45D-09 XBig12= 1.50D-08 1.92D-05. 5 vectors produced by pass 5 Test12= 5.41D-15 1.45D-09 XBig12= 1.51D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 5.41D-15 1.45D-09 XBig12= 4.49D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 308 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.531 0.104 101.370 -2.319 2.064 54.484 270.829 -6.664 207.388 -4.824 3.841 83.343 (Enter /mnt/data/applications/G09/g09/l716.exe) PT617.400S 2017-07-31T18:37:40.000+02:00 -18.79899 -18.77980 -14.05141 -9.95207 -9.95101 -9.93698 -9.90471 -9.90146 -9.89968 -9.89882 -9.89001 -0.97528 -0.95544 -0.80176 -0.75010 -0.69602 -0.67362 -0.63992 -0.57654 -0.54575 -0.52740 -0.48220 -0.47033 -0.46185 -0.42389 -0.40716 -0.39437 -0.38579 -0.37278 -0.35596 -0.34611 -0.34373 -0.33257 -0.31756 -0.30966 -0.28216 -0.27238 -0.24956 -0.22710 -0.22053 -0.16282 -0.03419 -0.01751 0.01200 0.05687 0.06578 0.08731 0.08921 0.09795 0.11293 0.11934 0.15135 0.15734 0.16314 0.16610 0.17210 0.18173 0.18732 0.19937 0.20214 0.22165 0.26187 0.26766 0.27268 0.27633 0.29401 0.30267 0.31091 0.31782 0.33678 0.34864 0.36103 0.36507 0.37112 0.39355 0.39973 0.40755 0.41670 0.42955 0.43349 0.44043 0.46086 0.46706 0.48690 0.49844 0.53759 0.54040 0.61896 0.62763 0.63981 0.65478 0.65874 0.68072 0.71190 0.71732 0.79073 0.82376 0.82904 0.84225 0.87068 0.89157 0.91170 0.93227 0.94706 0.95627 0.98561 1.03991 1.04884 1.07125 1.07246 1.08180 1.10223 1.14072 1.18859 1.26706 1.28770 1.33288 1.41647 1.47840 1.59035 1.80787 22.27705 22.50408 22.53802 22.58078 22.63019 22.63262 22.70992 22.77967 31.48394 41.42906 41.57477 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 O O N C C C C C C C C H H H H H H H H H H H -0.270435 -0.422495 -0.371635 0.332890 0.403343 -0.352953 -0.333802 -0.385874 -0.365618 -0.242383 -0.685913 0.247514 0.242060 0.224959 0.249709 0.204582 0.204873 0.205220 0.231209 0.231112 0.287842 0.365793 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.270435 -0.056702 -0.083793 0.332890 0.403343 -0.105439 -0.091743 -0.160915 -0.115909 0.167073 -0.018371 0.00000 3.99173742e-02 -3.72606709e-01 -2.19989626e-01 1.59530596e+02 1.03573772e-01 1.01369701e+02 -2.31908711e+00 2.06445056e+00 5.44836371e+01 -2.8746 -0.0007 -0.0005 0.0006 4.9217 13.7490 52.4838 70.1986 114.8857 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 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 52.4807 70.1962 114.8848 124.4701 150.0916 222.6269 240.6479 306.5349 319.9009 373.9745 378.7230 411.9899 481.6224 509.1013 556.8564 625.2579 655.2301 709.4121 758.8121 801.1607 814.4454 834.0469 848.5977 904.6363 924.0698 943.1317 960.2810 996.2994 1041.0244 1113.9046 1120.4204 1137.7915 1171.5121 1212.9031 1239.2601 1263.7268 1299.7227 1301.1318 1355.7037 1372.0967 1399.0785 1419.0608 1447.1128 1460.1721 1477.9558 1487.9542 1501.9226 1591.8018 1631.1519 2947.4851 2995.9972 3003.2181 3093.2980 3104.3591 3123.2995 3153.0307 3165.0666 3177.9180 3420.7973 3529.1039 3.8851 4.0567 1.7279 4.1558 4.3519 4.7517 1.2083 3.9796 2.1781 3.0483 2.0980 2.9409 3.8035 2.5410 5.0685 6.3549 2.7555 3.8047 3.3889 1.2561 1.6423 1.1491 3.2139 3.1384 1.3711 1.3410 2.9756 2.5976 2.9155 1.7942 1.4901 1.4439 1.1774 2.6977 2.5460 1.1380 1.4530 1.3209 2.4912 1.3501 1.2700 3.5026 1.5524 1.0402 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