Gaussian 09 GINC-KIMIK2069 CBGUSER 000145861 EM64L-G09RevD.01 21-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 184.17739999999992 0 1 AuxInfo=1/0/N:13,10,11,12,9,6,7,8,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s3;s2;s1;s4s5;s11;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12300.inp" -scrdir="/scratch/" chk=000145861.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 5 5 6 6 9 10 10 10 11 11 11 12 13 13 13 8 11 6 9 10 7 9 7 12 8 12 7 8 14 15 16 17 13 18 19 20 21 22 23 1.7643 1.8188 1.3658 1.3699 1.4441 1.3715 1.3159 1.3547 1.3504 1.352 1.3545 1.3884 1.3809 1.0818 1.0938 1.0923 1.0923 1.517 1.0949 1.0948 1.0847 1.0953 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 9 7 7 8 2 2 7 3 3 4 1 1 5 2 2 3 2 2 2 15 15 16 1 1 1 13 13 18 4 4 5 11 11 11 21 21 22 1 2 2 2 3 4 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 12 12 12 13 13 13 13 13 13 11 9 10 10 9 12 12 7 8 8 4 6 6 5 6 6 3 14 14 15 16 17 16 17 17 13 18 19 18 19 19 5 20 20 21 22 23 22 23 23 102.2909 107.3978 128.3733 124.2289 104.6512 112.3978 117.4379 104.6726 134.5227 120.8046 126.1738 111.1204 122.7058 118.3945 123.7808 117.8246 112.1579 122.5592 125.2829 109.3258 108.8129 108.8104 108.9828 108.9983 111.8786 110.5645 109.4673 109.4703 109.3824 109.3798 108.5441 128.8293 115.6654 115.5053 111.5245 111.5257 109.9158 108.5468 107.5812 107.5857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 9 9 10 10 6 6 10 10 6 6 6 9 9 9 9 9 7 7 12 12 7 7 12 12 8 8 2 2 8 8 2 2 7 7 1 1 1 18 18 18 19 19 19 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 11 11 11 6 6 6 6 9 9 9 9 10 10 10 10 10 10 7 7 9 9 7 7 12 12 8 8 12 12 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 13 5 6 13 18 19 7 8 7 8 3 14 3 14 15 16 17 15 16 17 4 6 2 14 3 6 5 20 1 6 4 20 3 4 3 4 1 5 1 5 21 22 23 21 22 23 21 22 23 -0.1203 -179.9941 -179.9968 -59.4286 59.4362 -0.0051 -179.9899 179.975 -0.0099 0.007 179.9968 -179.9741 0.0157 -179.9214 -60.998 61.1379 0.0556 118.979 -118.8851 179.9839 0.0022 -0.0056 -179.995 -179.9951 -0.0154 0.0105 -179.9894 -179.8949 -0.0134 0.004 -179.9961 0.0019 -179.9805 179.9893 0.0069 -0.1339 179.9916 179.8831 0.0086 -60.7763 60.7658 179.9979 178.6048 -59.8531 59.379 59.8446 -178.6133 -59.3812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26408 LenC2= 4879 LenP2D= 16402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.77D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00541 0.00842 0.01108 0.01660 0.01989 0.02164 0.02224 0.02239 0.02298 0.02317 0.02319 0.02332 0.02394 0.04564 0.05146 0.05514 0.05828 0.07541 0.07729 0.10399 0.13553 0.15475 0.16000 0.16000 0.16000 0.16000 0.16046 0.16100 0.16454 0.16843 0.22073 0.23668 0.23973 0.24969 0.25000 0.25000 0.25007 0.25352 0.28418 0.28937 0.30875 0.34204 0.34227 0.34231 0.34258 0.34300 0.34497 0.34550 0.34677 0.35478 0.35811 0.40222 0.40919 0.46285 0.47435 0.49935 0.51440 0.51748 0.52469 0.53826 0.56415 0.60971 RFO step: Lambda=-8.78676938D-06. 1 2 3 0.00284326 0.00000333 0.00000000 0.00000581 0.00000523 0.00000523 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.44873 3.58934 2.64976 2.64893 2.77947 2.65634 2.53968 2.58676 2.56296 2.56687 2.60446 2.73075 2.67772 2.05817 2.08298 2.08461 2.08462 2.90070 2.08017 2.08018 2.06707 2.08725 2.08725 2.08933 1.75593 1.84613 2.23695 2.20011 1.81864 1.98417 2.07265 1.84141 2.37805 2.06372 2.21228 1.92413 2.14677 2.08143 2.13096 2.07079 1.99446 2.11696 2.17176 1.89602 1.93391 1.93395 1.90102 1.90102 1.89740 1.89345 1.86816 1.86816 1.96963 1.96961 1.88951 2.22827 2.03877 2.01614 1.94941 1.94940 1.90402 1.89233 1.88319 1.88319 -0.00008 -3.14145 -3.14152 -1.01127 1.01143 0.00004 -3.14159 -3.14157 -0.00002 -0.00004 3.14157 3.14157 0.00000 -3.14076 -1.05307 1.05470 0.00081 2.08850 -2.08692 3.14158 0.00000 0.00003 -3.14159 3.14154 -0.00007 0.00003 -3.14148 -3.14150 -0.00013 0.00007 3.14159 -0.00003 3.14158 3.14159 0.00001 -0.00009 -3.14146 3.14146 0.00009 -1.06131 1.06135 -3.14158 -3.12838 -1.00572 1.07454 1.00574 3.12840 -1.07452 -0.00003 0.00083 -0.00074 -0.00065 0.00002 -0.00049 -0.00065 -0.00007 -0.00042 -0.00053 0.00006 -0.00087 -0.00003 -0.00007 -0.00019 -0.00016 -0.00017 -0.00044 -0.00017 -0.00017 -0.00010 -0.00009 -0.00009 -0.00016 -0.00020 0.00012 0.00012 -0.00024 0.00012 0.00019 0.00010 0.00005 0.00007 -0.00011 0.00001 -0.00010 0.00009 -0.00025 0.00015 0.00010 -0.00019 0.00008 0.00012 0.00004 0.00005 0.00005 -0.00011 -0.00011 0.00008 0.00024 -0.00017 -0.00017 -0.00002 -0.00002 0.00013 -0.00036 0.00021 0.00015 0.00009 0.00009 0.00016 -0.00007 -0.00015 -0.00015 0.00000 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 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00005 0.00009 0.00007 -0.00009 -0.00005 -0.00007 0.00241 0.00481 -0.00039 -0.00025 -0.00011 0.00055 -0.00019 -0.00052 -0.00054 -0.00102 0.00058 -0.00003 -0.00038 -0.00005 -0.00022 0.00000 0.00000 -0.00080 -0.00023 -0.00023 -0.00008 -0.00019 -0.00019 0.00004 -0.00072 -0.00019 -0.00045 0.00063 -0.00027 0.00033 -0.00001 0.00031 0.00064 -0.00094 -0.00020 -0.00025 0.00044 0.00046 -0.00132 0.00085 0.00040 -0.00041 0.00001 0.00038 -0.00023 -0.00023 0.00032 0.00031 -0.00053 -0.00058 -0.00220 -0.00220 0.00162 0.00161 0.00137 -0.00067 0.00062 0.00005 -0.00049 -0.00050 0.00056 0.00036 0.00006 0.00005 0.00000 0.00007 -0.00002 0.00029 -0.00032 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00045 -0.00052 -0.00001 0.00048 -0.00050 0.00003 0.00001 0.00000 0.00000 -0.00007 -0.00004 0.00005 0.00007 -0.00001 -0.00007 0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00003 0.00010 0.00001 0.00008 0.00013 -0.00012 0.00000 0.00225 0.00201 0.00213 -0.00200 -0.00224 -0.00212 -0.00110 0.00157 -0.00115 -0.00097 0.00009 -0.00104 -0.00091 0.00010 -0.00043 -0.00061 -0.00009 -0.00176 0.00038 -0.00011 -0.00034 -0.00044 -0.00044 -0.00109 -0.00035 -0.00035 -0.00026 -0.00010 -0.00010 -0.00044 -0.00091 0.00080 0.00063 -0.00143 0.00072 0.00078 0.00041 -0.00021 0.00029 -0.00008 0.00022 -0.00011 -0.00010 -0.00137 0.00134 0.00004 -0.00119 0.00063 0.00056 -0.00050 0.00067 0.00066 -0.00118 -0.00117 0.00145 0.00074 -0.00065 -0.00065 -0.00034 -0.00031 0.00115 -0.00105 0.00067 0.00038 0.00101 0.00103 0.00042 -0.00034 -0.00114 -0.00113 0.00023 -0.00030 -0.00003 -0.00039 0.00031 -0.00013 -0.00006 -0.00003 0.00003 0.00013 0.00006 0.00005 -0.00003 -0.00012 -0.00148 0.00124 -0.00001 -0.00137 0.00135 0.00001 -0.00001 -0.00008 0.00000 0.00013 0.00015 -0.00010 -0.00029 -0.00020 0.00032 -0.00014 0.00005 0.00009 0.00007 0.00004 0.00002 0.00020 -0.00033 0.00027 -0.00026 -0.00052 0.00050 0.00000 0.00001 0.00102 0.00052 -0.00103 -0.00001 -0.00051 0.00131 0.00638 -0.00154 -0.00122 -0.00002 -0.00049 -0.00109 -0.00042 -0.00097 -0.00163 0.00049 -0.00179 0.00000 -0.00016 -0.00056 -0.00044 -0.00044 -0.00189 -0.00058 -0.00059 -0.00033 -0.00029 -0.00029 -0.00040 -0.00163 0.00062 0.00018 -0.00080 0.00044 0.00111 0.00040 0.00009 0.00093 -0.00102 0.00002 -0.00036 0.00034 -0.00091 0.00002 0.00089 -0.00079 0.00022 0.00058 -0.00013 0.00044 0.00043 -0.00086 -0.00086 0.00092 0.00016 -0.00284 -0.00284 0.00126 0.00128 0.00248 -0.00172 0.00129 0.00043 0.00051 0.00053 0.00097 0.00002 -0.00108 -0.00108 0.00024 -0.00023 -0.00005 -0.00010 -0.00001 -0.00011 -0.00007 0.00000 0.00004 0.00013 0.00006 0.00002 -0.00005 -0.00016 -0.00103 0.00072 -0.00002 -0.00090 0.00085 0.00005 0.00000 -0.00008 -0.00001 0.00006 0.00012 -0.00005 -0.00022 -0.00021 0.00024 -0.00013 0.00003 0.00007 0.00003 0.00004 0.00000 0.00023 -0.00023 0.00028 -0.00018 -0.00039 0.00038 0.00000 0.00227 0.00304 0.00266 -0.00304 -0.00227 -0.00265 3.45004 3.59572 2.64822 2.64771 2.77945 2.65585 2.53859 2.58634 2.56199 2.56523 2.60495 2.72896 2.67771 2.05801 2.08242 2.08417 2.08418 2.89881 2.07959 2.07960 2.06674 2.08696 2.08696 2.08894 1.75430 1.84675 2.23713 2.19931 1.81909 1.98528 2.07305 1.84150 2.37898 2.06270 2.21231 1.92377 2.14711 2.08052 2.13098 2.07168 1.99367 2.11717 2.17234 1.89590 1.93435 1.93438 1.90015 1.90017 1.89832 1.89361 1.86532 1.86531 1.97089 1.97089 1.89199 2.22656 2.04006 2.01657 1.94993 1.94993 1.90500 1.89235 1.88211 1.88211 0.00016 3.14151 -3.14157 -1.01137 1.01142 -0.00007 3.14153 -3.14157 0.00003 0.00008 -3.14156 3.14159 -0.00006 -3.14091 -1.05410 1.05542 0.00079 2.08760 -2.08606 -3.14156 0.00000 -0.00005 -3.14159 -3.14158 0.00004 -0.00002 3.14149 3.14148 0.00012 -0.00007 -3.14157 0.00004 -3.14158 -3.14155 0.00001 0.00014 3.14149 -3.14144 -0.00009 -1.06170 1.06173 -3.14158 -3.12611 -1.00268 1.07720 1.00271 3.12614 -1.07717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000869 0.000208 0.007992 0.002843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.359918e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 5 5 6 6 9 10 10 10 11 11 11 12 13 13 13 8 11 6 9 10 7 9 7 12 8 12 7 8 14 15 16 17 13 18 19 20 21 22 23 1.825 1.8994 1.4022 1.4018 1.4708 1.4057 1.3439 1.3689 1.3563 1.3583 1.3782 1.4451 1.417 1.0891 1.1023 1.1031 1.1031 1.535 1.1008 1.1008 1.0938 1.1045 1.1045 1.1056 -DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 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 8 6 6 9 7 7 8 2 2 7 3 3 4 1 1 5 2 2 3 2 2 2 15 15 16 1 1 1 13 13 18 4 4 5 11 11 11 21 21 22 1 2 2 2 3 4 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 12 12 12 13 13 13 13 13 13 11 9 10 10 9 12 12 7 8 8 4 6 6 5 6 6 3 14 14 15 16 17 16 17 17 13 18 19 18 19 19 5 20 20 21 22 23 22 23 23 100.6071 105.7754 128.1677 126.0568 104.2005 113.6845 118.7538 105.505 136.2524 118.2426 126.7545 110.2447 123.0008 119.2572 122.0952 118.6477 114.2744 121.2927 124.4329 108.6341 110.8048 110.8073 108.9203 108.9206 108.713 108.4867 107.0375 107.0375 112.8516 112.8506 108.2608 127.6707 116.8128 115.5165 111.6931 111.6921 109.0925 108.4226 107.8991 107.899 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 11 11 8 8 8 9 9 10 10 6 6 10 10 6 6 6 9 9 9 9 9 7 7 12 12 7 7 12 12 8 8 2 2 8 8 2 2 7 7 1 1 1 18 18 18 19 19 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 8 8 11 11 11 6 6 6 6 9 9 9 9 10 10 10 10 10 10 7 7 9 9 7 7 12 12 8 8 12 12 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 5 6 13 18 19 7 8 7 8 3 14 3 14 15 16 17 15 16 17 4 6 2 14 3 6 5 20 1 6 4 20 3 4 3 4 1 5 1 5 21 22 23 21 22 23 21 22 -0.0045 180.0083 -179.9959 -57.9413 57.9508 0.0024 180.0004 -179.999 -0.001 -0.0025 -180.0015 179.9988 -0.0002 -179.9522 -60.3363 60.4301 0.0462 119.6621 -119.5715 -180.0006 0.0002 0.0014 -179.9996 -180.0032 -0.0041 0.002 180.0063 180.005 -0.0073 0.0039 -180.0004 -0.0017 -180.0009 -180.0001 0.0007 -0.0053 180.0075 -180.0075 0.0053 -60.8087 60.8108 -179.9992 -179.2428 -57.6233 61.5666 57.6249 179.2443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 0 184.17739999999992 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15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74101 1.22739 0.97722 1.00777 1.07560 0.82992 1.78951 1.79822 1.80981 0.21161 0.21048 0.20921 0.59497 0.70340 0.84404 0.25867 0.54383 0.90776 1.15911 0.83100 0.83190 0.66882 0.99775 0.99048 1.13925 0.06901 0.04254 0.40778 1.15974 0.83030 0.89012 0.73329 1.10272 0.96190 0.87802 0.22705 -0.06718 0.27885 1.15980 0.83024 0.89821 0.73358 1.04900 1.03286 0.83952 0.04719 0.08007 0.27192 1.15969 0.83035 0.88273 0.73301 1.13504 0.94483 0.87305 0.20463 -0.09681 0.30264 1.17411 0.81392 0.76038 0.21919 0.95391 0.85195 0.88421 -0.18381 -0.02399 0.19569 1.17423 0.81399 0.77484 0.30723 0.88552 0.91395 0.83395 0.14372 0.04726 0.21644 1.17427 0.81396 0.74653 0.64063 0.91564 0.89542 0.80893 0.09149 0.05735 0.25169 1.17435 0.81412 0.78062 0.42214 0.84453 0.94166 0.81444 0.11169 0.15802 0.20471 1.17417 0.81438 0.73732 0.70447 0.94959 0.79504 0.98045 0.16043 0.09420 0.21054 1.17425 0.81422 0.72642 0.73401 0.81821 0.88752 0.97687 0.05590 0.11164 0.29355 1.17440 0.81419 0.78138 0.47069 0.85629 0.96641 0.76359 0.21364 0.18106 0.21215 1.17418 0.81435 0.72261 0.68112 0.87399 0.91983 0.93795 0.13525 0.20081 0.21077 0.51483 0.21606 0.51351 0.25663 0.51298 0.23124 0.51299 0.23124 0.51082 0.20493 0.51086 0.20476 0.52053 0.22794 0.51281 0.25853 0.51282 0.25851 0.51180 0.25506 3.8467 -5.3015 -0.0035 6.5500 -86.1219 -78.1512 -84.0492 13.5751 0.0044 0.0039 -3.3478 4.6229 -1.2750 13.5751 0.0044 0.0039 14.8184 3.2832 -0.0257 -31.8465 -23.5132 -0.0277 -21.9774 10.0030 -0.0179 0.0067 -2645.8315 -1012.8987 -107.3136 154.7856 -0.0300 112.8486 0.0500 -0.0701 0.0115 -639.9091 -474.6555 -203.6146 -0.0051 0.0050 8.8826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17739999999992 AuxInfo=1/0/N:13,10,11,12,9,6,7,8,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s3;s2;s1;s4s5;s11;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.448118 0.000000 5.176520 2.306522 0.000000 4.687295 3.581527 2.480418 0.000000 2.756572 3.763782 4.145590 2.454298 0.000000 2.843668 1.402191 2.338771 2.473188 2.387137 0.000000 4.168334 2.266636 1.405672 1.368857 2.753198 1.445053 0.000000 1.824988 2.616222 3.655200 2.862885 1.358327 1.416988 2.456405 0.000000 4.784148 1.401754 1.343941 3.504775 4.527891 2.236019 2.170014 3.647180 0.000000 3.375310 1.470834 3.712218 4.978687 4.666562 2.584273 3.711147 3.339408 2.560333 0.000000 1.899396 5.168339 6.521278 5.339593 2.919228 4.240163 5.283293 2.866081 6.402439 5.267487 0.000000 4.040988 4.063219 3.632846 1.356258 1.378222 2.700882 2.281389 2.354923 4.404596 5.266145 4.273370 0.000000 2.795143 6.243243 7.855290 6.850459 4.449358 5.525268 6.693757 4.239021 7.570527 6.023854 1.534983 5.807983 0.000000 5.620559 2.176490 2.155856 4.527508 5.604864 3.273377 3.228546 4.662252 1.089138 2.844935 7.335028 5.484934 8.414563 0.000000 4.467399 2.101047 3.968060 5.668945 5.672496 3.441333 4.325866 4.377775 2.649576 1.102266 6.363481 6.139190 7.067775 2.482632 0.000000 3.107668 2.129044 4.324825 5.331193 4.717326 2.932871 4.160432 3.395219 3.275354 1.103127 4.955321 5.459835 5.587317 3.600485 1.794554 0.000000 3.109148 2.129082 4.324574 5.331585 4.718322 2.933466 4.160659 3.396334 3.274898 1.103136 4.956718 5.460547 5.588754 3.599670 1.794564 1.792938 0.000000 2.458582 5.390990 6.516870 5.126521 2.743394 4.347333 5.228776 2.977223 6.531929 5.651354 1.100780 3.990803 2.209128 7.504546 6.741864 5.241936 5.539926 0.000000 2.458585 5.390946 6.516830 5.126551 2.743477 4.347341 5.228770 2.977313 6.531876 5.651294 1.100785 3.990863 2.209120 7.504478 6.742010 5.538462 5.243100 1.784044 0.000000 4.852137 5.155677 4.549121 2.091487 2.096386 3.793994 3.275637 3.317810 5.435722 6.352759 4.705375 1.093847 6.217480 6.503613 7.233008 6.514332 6.515049 4.302341 4.302385 0.000000 2.995759 6.328218 8.069288 7.252956 4.935165 5.750926 6.985721 4.567039 7.680499 5.960889 2.197617 6.291655 1.104524 8.461406 6.955761 5.636467 5.345333 3.128033 2.566650 6.769635 0.000000 2.995765 6.328269 8.069329 7.252935 4.935115 5.750928 6.985731 4.566984 7.680556 5.960964 2.197605 6.291613 1.104524 8.461481 6.955638 5.344076 5.638052 2.566639 3.128021 6.769600 1.791933 0.000000 3.787517 7.216629 8.682722 7.434811 4.982870 6.385396 7.447176 5.028567 8.505883 7.088500 2.165369 6.275646 1.105628 9.393116 8.145349 6.657216 6.658622 2.552025 2.552008 6.510171 1.786905 1.786905 0.000000 1.2551903 0.4986495 0.3593313 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 5253 NPrTT= 26408 LenC2= 4851 LenP2D= 16219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.10D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -926.897962561565 -926.864169097105 0.033793464459 -927.049318137069 -0.185149039964 -927.076983439532 -0.027665302462 -927.112862688362 -0.035879248830 -927.115455654689 -0.002592966327 -927.115873327553 -0.000417672864 -927.115916257154 -0.000042929601 -927.115921489584 -0.000005232429 -927.115955602785 -0.000034113202 -927.115955562655 0.000000040131 -927.115955655295 -0.000000092640 -927.115955777006 -0.000000121710 -927.115955790642 -0.000000013636 -927.115955790968 -0.000000000327 -927.115955791019 -0.000000000051 -927.115955791023 -0.000000000004 -927.115955791 17 9.247126811218e+02 -3.935637620994e+03 1.204611934566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51340166e+00 -2.08575575e+00 -1.37537811e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000481802 -0.033499615 -0.000007923 -0.000037365 -0.032461887 -0.000008318 -0.033922025 0.018309371 0.000035786 -0.000433222 0.012005817 0.000042230 0.010842271 -0.001602099 -0.000031478 0.012402336 -0.021944046 -0.000051310 -0.016569417 0.035282255 -0.000033756 0.014409019 0.017109321 0.000126056 -0.011455744 -0.012271962 -0.000010309 0.003616431 -0.003983968 -0.000002103 0.017630486 0.019975907 -0.000090436 -0.007897767 0.020053908 -0.000035719 0.002689962 -0.008261700 0.000026987 -0.002609636 -0.003924591 0.000002222 -0.003519089 -0.003730121 0.000009339 0.007359695 -0.005975850 -0.002413089 0.007354239 -0.006002700 0.002407592 -0.004555371 0.004108445 -0.001883925 -0.004567253 0.004166444 0.001934674 0.002131764 0.006815964 -0.000005853 0.001407664 -0.004468072 0.004497554 0.001414982 -0.004494308 -0.004497348 0.003826238 0.004793488 -0.000010872 0.035282255 0.011189352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -927.130956601990 -927.131053042699 -0.000096440708 -927.131035521421 0.000017521277 -927.131068328992 -0.000032807571 -927.131070827743 -0.000002498751 -927.131070881576 -0.000000053833 -927.131070918654 -0.000000037078 -927.131070920580 -0.000000001926 -927.131070920982 -0.000000000402 -927.131070921040 -0.000000000058 -927.131070921068 -0.000000000029 -927.131070921 11 9.236487811949e+02 -3.896780707723e+03 1.185942655704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -88.105360 -14.086917 -14.013028 -14.007072 -14.006191 -9.993630 -9.981964 -9.972402 -9.969390 -9.965291 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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0.71294 0.94509 0.77856 0.97480 0.16822 0.09483 0.21452 1.17437 0.81420 0.72808 0.74668 0.79323 0.86142 0.97063 0.07167 0.11529 0.28239 1.17445 0.81422 0.78154 0.47806 0.84485 0.95516 0.76110 0.20211 0.17183 0.21466 1.17422 0.81439 0.72190 0.69354 0.86738 0.91223 0.93313 0.13796 0.19995 0.20879 0.51129 0.22425 0.50985 0.26076 0.50813 0.23379 0.50814 0.23379 0.50830 0.20923 0.50829 0.20924 0.51496 0.23686 0.50868 0.26261 0.50868 0.26261 0.50747 0.26308 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 S N N N N C C C C C C C C H H H H H H H H H H 0.187245 -0.166771 -0.028864 0.044344 0.005441 0.341073 -0.092010 -0.337528 -0.230068 -0.613412 -0.557971 -0.397988 -0.663479 0.264463 0.229390 0.258076 0.258071 0.282474 0.282469 0.248176 0.228709 0.228710 0.229449 0.00000 1.47618903e+00 -2.04899815e+00 2.26541144e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7521 -5.2080 0.0006 6.4189 -85.6864 -76.8564 -84.9828 13.8803 -0.0008 0.0019 -3.1779 5.6521 -2.4742 13.8803 -0.0008 0.0019 18.0734 0.8978 0.0621 -30.9928 -25.5493 0.0262 -21.6456 10.2000 0.0192 -0.0054 -2743.3595 -1043.3048 -109.3130 156.8460 -0.0717 114.3109 0.0347 -0.0645 0.0151 -664.7578 -496.5344 -213.3312 0.0257 -0.0175 7.7013 0 -927.1310709 6.162E-9 3.528E-4 -2.3626881,4.2022267,-1.8395385,10.3196994,-0.0006218,0.0013814 C01 [X(C8H10N4S1)] 1.476189 -2.0489981 0.0002265 @ -0.000656784 -0.000422721 -0.000004551 -0.000178672 0.001085340 -0.000009312 0.000778949 -0.000453399 -0.000002436 0.000511594 -0.000272214 0.000003979 -0.000102147 -0.000759746 -0.000009326 -0.001007971 -0.000187129 0.000001469 0.000213941 -0.000560426 -0.000005280 -0.000064801 0.000511218 0.000019170 0.000215033 0.000189330 0.000004513 0.000166026 -0.000004802 0.000002814 0.001196505 0.000752083 0.000003898 -0.000375580 0.000520493 0.000003558 -0.000538683 0.000346038 -0.000002030 0.000064129 0.000041808 0.000000234 0.000187266 0.000072668 0.000000204 -0.000217200 -0.000062221 0.000062694 -0.000216142 -0.000060197 -0.000064751 -0.000083340 -0.000272196 0.000030573 -0.000084367 -0.000273124 -0.000033034 0.000006901 -0.000104299 -0.000002885 0.000106141 0.000067850 -0.000074245 0.000107066 0.000067292 0.000074629 -0.000027865 -0.000221645 0.000000119 184.17739999999992 AuxInfo=1/0/N:13,10,11,12,9,6,7,8,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s3;s2;s1;s4s5;s11;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000145861 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17739999999992 0 1 AuxInfo=1/0/N:13,10,11,12,9,6,7,8,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s3;s2;s1;s4s5;s11;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2843.inp" -scrdir="/scratch/" chk=000145861-Freq.chk nprocshared=4 mem=3GB #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 000145861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001200 0.000353 0.009920 0.003864 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.134737e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.0582183219 158 364 158 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17739999999992 AuxInfo=1/0/N:13,10,11,12,9,6,7,8,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s3;s2;s1;s4s5;s11;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.448117 0.000000 5.176519 2.306522 0.000000 4.687295 3.581527 2.480419 0.000000 2.756573 3.763782 4.145590 2.454298 0.000000 2.843668 1.402191 2.338771 2.473188 2.387138 0.000000 4.168333 2.266636 1.405672 1.368857 2.753198 1.445052 0.000000 1.824988 2.616222 3.655200 2.862885 1.358328 1.416987 2.456404 0.000000 4.784147 1.401755 1.343941 3.504775 4.527891 2.236019 2.170014 3.647180 0.000000 3.375310 1.470833 3.712217 4.978687 4.666562 2.584272 3.711147 3.339407 2.560333 0.000000 1.899396 5.168339 6.521277 5.339592 2.919228 4.240163 5.283293 2.866081 6.402439 5.267487 0.000000 4.040988 4.063220 3.632846 1.356258 1.378222 2.700882 2.281389 2.354923 4.404596 5.266145 4.273369 0.000000 2.795143 6.243243 7.855289 6.850459 4.449358 5.525268 6.693756 4.239020 7.570526 6.023854 1.534983 5.807983 0.000000 5.620559 2.176489 2.155855 4.527508 5.604864 3.273377 3.228546 4.662251 1.089138 2.844935 7.335027 5.484934 8.414562 0.000000 4.467398 2.101046 3.968060 5.668945 5.672496 3.441333 4.325866 4.377775 2.649576 1.102266 6.363481 6.139190 7.067774 2.482632 0.000000 3.107667 2.129044 4.324825 5.331193 4.717326 2.932871 4.160431 3.395218 3.275354 1.103127 4.955320 5.459835 5.587316 3.600485 1.794554 0.000000 3.109148 2.129082 4.324574 5.331585 4.718323 2.933466 4.160659 3.396334 3.274898 1.103136 4.956718 5.460547 5.588754 3.599669 1.794563 1.792938 0.000000 2.458582 5.390990 6.516870 5.126521 2.743393 4.347333 5.228775 2.977223 6.531929 5.651354 1.100780 3.990803 2.209128 7.504545 6.741863 5.241935 5.539926 0.000000 2.458586 5.390946 6.516830 5.126550 2.743476 4.347341 5.228770 2.977313 6.531876 5.651294 1.100784 3.990862 2.209120 7.504478 6.742010 5.538462 5.243100 1.784043 0.000000 4.852137 5.155677 4.549121 2.091487 2.096385 3.793994 3.275636 3.317810 5.435722 6.352758 4.705375 1.093847 6.217479 6.503613 7.233007 6.514332 6.515049 4.302340 4.302384 0.000000 2.995760 6.328218 8.069288 7.252956 4.935165 5.750926 6.985722 4.567040 7.680499 5.960889 2.197618 6.291655 1.104524 8.461406 6.955762 5.636466 5.345333 3.128033 2.566651 6.769635 0.000000 2.995765 6.328268 8.069328 7.252935 4.935115 5.750928 6.985730 4.566984 7.680556 5.960963 2.197605 6.291612 1.104523 8.461481 6.955637 5.344076 5.638052 2.566639 3.128020 6.769599 1.791933 0.000000 3.787518 7.216630 8.682722 7.434811 4.982871 6.385397 7.447176 5.028567 8.505884 7.088500 2.165369 6.275646 1.105628 9.393116 8.145349 6.657216 6.658623 2.552026 2.552008 6.510171 1.786905 1.786905 0.000000 C8H10N4S 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 0 184.17739999999992 AuxInfo=1/0/N:13,10,11,12,9,6,7,8,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s3;s2;s1;s4s5;s11;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2551902 0.4986496 0.3593313 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= 5253 NPrTT= 26408 LenC2= 4851 LenP2D= 16219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.10D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -926.927118110228 -926.861120226901 0.065997883328 -927.064609129012 -0.203488902111 -927.092812489493 -0.028203360481 -927.127660092686 -0.034847603193 -927.130548374649 -0.002888281963 -927.130977408607 -0.000429033958 -927.131026654701 -0.000049246094 -927.131033928660 -0.000007273959 -927.131066622536 -0.000032693876 -927.131066470840 0.000000151696 -927.131066695345 -0.000000224504 -927.131066776326 -0.000000080982 -927.131066797948 -0.000000021621 -927.131066798375 -0.000000000427 -927.131066798448 -0.000000000073 -927.131066798456 -0.000000000008 -927.131066798 17 9.236488111268e+02 -3.896780802480e+03 1.185942706233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 4.19D+02 1.38D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 1.78D+02 4.07D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 1.04D+00 1.08D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 9.85D-04 4.00D-03. 48 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.82D-07 6.58D-05. 12 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 2.39D-11 5.81D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 1.86D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 338 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.748 2.620 146.425 0.007 -0.005 64.345 357.482 -8.740 315.502 0.014 -0.012 101.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT837.800S 2017-07-21T11:15:26.000+02:00 -88.10536 -14.08692 -14.01302 -14.00707 -14.00619 -9.99363 -9.98196 -9.97240 -9.96939 -9.96529 -9.96309 -9.93758 -9.90575 -7.70689 -5.73007 -5.72462 -5.71679 -0.96585 -0.90756 -0.85040 -0.81443 -0.74768 -0.72518 -0.68522 -0.66129 -0.60988 -0.59419 -0.55691 -0.53710 -0.50760 -0.48653 -0.45210 -0.44899 -0.42955 -0.41859 -0.40760 -0.39714 -0.39382 -0.38415 -0.35578 -0.35299 -0.34026 -0.32818 -0.31046 -0.29786 -0.25629 -0.25102 -0.24692 -0.23305 -0.20712 -0.20571 -0.08268 -0.05305 -0.01741 -0.01337 0.01585 0.06146 0.07711 0.07840 0.09333 0.09959 0.10400 0.11225 0.14013 0.14312 0.15684 0.15741 0.15909 0.16916 0.17693 0.18279 0.19801 0.19855 0.20332 0.21997 0.23417 0.24814 0.25016 0.26047 0.26165 0.27194 0.28710 0.28925 0.29343 0.29617 0.31075 0.31453 0.31560 0.33690 0.33879 0.35761 0.36155 0.38670 0.38971 0.39794 0.43497 0.44250 0.44441 0.48335 0.48931 0.49362 0.54225 0.55661 0.56320 0.58665 0.59259 0.62390 0.62696 0.63350 0.64576 0.68038 0.70123 0.70718 0.72053 0.78701 0.79883 0.82297 0.85046 0.85555 0.86473 0.87441 0.90069 0.94678 0.96919 0.99842 1.04382 1.04523 1.06028 1.06962 1.07347 1.09685 1.11004 1.13541 1.16947 1.20108 1.20339 1.26274 1.37158 1.41784 1.42860 1.49176 5.11875 5.17230 5.30304 7.44405 22.34392 22.44377 22.48340 22.51110 22.51761 22.58241 22.61718 22.68710 31.46391 31.49444 31.52015 31.55116 191.70209 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 S N N N N C C C C C C C C H H H H H H H H H H 0.187241 -0.166779 -0.028858 0.044330 0.005416 0.341036 -0.092003 -0.337481 -0.230064 -0.613415 -0.557971 -0.397966 -0.663480 0.264464 0.229388 0.258078 0.258073 0.282474 0.282470 0.248177 0.228710 0.228711 0.229450 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N N N N C C C C C C C C 0.187241 -0.166779 -0.028858 0.044330 0.005416 0.341036 -0.092003 -0.337481 0.034400 0.132125 0.006973 -0.149790 0.023391 0.00000 1.50605740e+00 -2.02714729e+00 2.26344212e-04 1.87748177e+02 2.61970704e+00 1.46425121e+02 7.37248147e-03 -5.38083038e-03 6.43449419e+01 -3.0690 -0.0020 -0.0016 0.0013 4.9172 12.5982 33.9886 62.1241 82.0620 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 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