Gaussian 09 GINC-KIMIK2068 CBGUSER 000144285 EM64L-G09RevD.01 19-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 96.0856 0 1 AuxInfo=1/0/N:5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,7.2,8.2/rA:18CCCCC3C3C2C2HHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21105.inp" -scrdir="/scratch/" chk=000144285.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 000144285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 3 5 9 10 4 6 11 12 7 13 14 8 15 16 6 17 18 8 1.5497 1.5167 1.0977 1.0969 1.5497 1.5168 1.0969 1.0976 1.464 1.0955 1.0949 1.4639 1.0949 1.0956 1.349 1.0888 1.0888 1.198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 9 4 4 4 6 6 11 1 1 1 7 7 13 2 2 2 8 8 15 1 1 6 2 2 5 3 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 6 17 17 5 18 18 8 7 114.1827 109.8577 108.8674 109.4478 108.2791 105.8607 114.1844 108.8696 109.8576 108.2826 109.4437 105.857 107.7795 110.1641 109.6208 110.6148 110.7384 107.9277 107.7879 109.6155 110.1591 110.7451 110.6164 107.9213 127.9373 114.9751 117.0723 127.9341 114.9658 117.0848 151.2295 151.2306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 9 10 10 10 3 3 9 9 10 10 6 6 6 11 11 11 12 12 12 4 4 11 11 12 12 1 13 14 2 15 16 1 1 17 17 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 6 6 6 6 8 7 13 14 7 13 14 7 13 14 6 17 6 17 6 17 8 15 16 8 15 16 8 15 16 5 18 5 18 5 18 8 8 8 7 7 7 2 18 2 18 4 59.491 -61.2822 -179.9049 -63.8919 175.3349 56.7122 -179.3912 59.8356 -58.7871 -84.0837 94.4382 39.5205 -141.9577 154.4731 -27.005 -59.4757 179.9101 61.3016 179.3991 58.785 -59.8236 63.903 -56.7111 -175.3196 84.0778 -94.4392 -154.4724 27.0107 -39.5243 141.9587 -13.6468 106.8435 -133.5465 13.6297 133.5321 -106.8606 -0.0046 178.4854 -178.4998 -0.0098 0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2319 LenP2D= 8803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.39D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00651 0.00723 0.00830 0.01361 0.01670 0.01846 0.02579 0.04369 0.04415 0.05059 0.05155 0.05514 0.05870 0.06479 0.06588 0.08564 0.09031 0.09276 0.10330 0.10829 0.10932 0.12311 0.13446 0.15985 0.16120 0.16794 0.17032 0.21081 0.21743 0.24637 0.25012 0.27298 0.29838 0.30381 0.33942 0.33962 0.34027 0.34109 0.34178 0.34248 0.34315 0.34468 0.34948 0.35049 0.35514 0.36296 0.55348 1.04297 RFO step: Lambda=-1.29775975D-06. 1 2 3 0.00116062 0.00000143 0.00000000 0.00000168 0.00000117 0.00000117 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.97882 2.88675 2.09164 2.09293 2.97882 2.88675 2.09293 2.09164 2.79579 2.09292 2.09088 2.79579 2.09088 2.09291 2.58184 2.08124 2.08124 2.33744 1.97149 1.87087 1.90188 1.92557 1.91301 1.87832 1.97149 1.90188 1.87087 1.91301 1.92557 1.87832 1.83533 1.92860 1.91716 1.93790 1.97342 1.87214 1.83533 1.91717 1.92860 1.97341 1.93790 1.87214 2.24836 2.00347 2.03087 2.24836 2.00348 2.03086 2.67683 2.67685 1.00282 -1.08958 3.13146 -1.12185 3.06894 1.00679 3.13337 1.04097 -1.02118 -1.49536 1.61131 0.59819 -2.57833 2.66354 -0.51298 -1.00282 -3.13144 1.08959 -3.13336 1.02120 -1.04096 1.12185 -1.00678 -3.06893 1.49536 -1.61130 -2.66353 0.51299 -0.59818 2.57834 -0.19773 1.88849 -2.28942 0.19757 2.28926 -1.88865 0.00000 3.10621 -3.10620 0.00000 0.00015 0.00028 -0.00002 -0.00010 -0.00007 0.00028 -0.00002 -0.00007 -0.00010 -0.00005 -0.00018 0.00000 -0.00006 0.00000 -0.00018 0.00016 -0.00009 -0.00009 -0.00012 -0.00002 0.00006 -0.00005 0.00002 0.00005 -0.00006 -0.00002 -0.00005 0.00006 0.00005 0.00002 -0.00006 0.00013 -0.00009 -0.00004 0.00004 -0.00009 0.00005 0.00013 -0.00004 -0.00009 -0.00009 0.00004 0.00005 -0.00008 -0.00002 0.00011 -0.00009 -0.00002 0.00011 -0.00008 -0.00008 0.00007 0.00000 0.00001 0.00002 -0.00005 -0.00004 0.00008 0.00001 0.00002 0.00001 -0.00005 0.00008 0.00003 0.00005 -0.00001 -0.00007 -0.00001 0.00000 -0.00008 -0.00002 -0.00001 -0.00002 0.00004 0.00005 -0.00001 0.00005 -0.00005 0.00001 -0.00008 -0.00003 0.00004 0.00003 0.00007 -0.00004 -0.00007 -0.00003 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00037 -0.00009 0.00002 0.00002 0.00037 -0.00009 0.00002 0.00002 -0.00004 0.00005 -0.00001 -0.00004 -0.00001 0.00005 -0.00008 0.00004 0.00004 -0.00003 -0.00009 -0.00026 0.00013 0.00004 -0.00002 0.00022 -0.00009 0.00013 -0.00026 -0.00002 0.00004 0.00022 -0.00009 0.00013 0.00002 -0.00003 -0.00001 -0.00002 -0.00009 0.00002 0.00014 -0.00001 -0.00003 -0.00002 -0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00006 0.00007 0.00007 -0.00004 -0.00002 -0.00009 0.00016 0.00018 0.00011 -0.00004 -0.00002 -0.00009 -0.00013 -0.00054 -0.00050 -0.00091 -0.00022 -0.00063 0.00004 0.00009 0.00002 0.00004 0.00009 0.00001 -0.00016 -0.00011 -0.00018 0.00013 0.00054 0.00022 0.00063 0.00050 0.00091 0.00014 0.00023 0.00018 -0.00014 -0.00018 -0.00023 0.00000 -0.00041 0.00041 0.00000 0.00000 0.00102 -0.00008 -0.00033 -0.00027 0.00102 -0.00008 -0.00027 -0.00033 -0.00021 -0.00056 -0.00001 -0.00021 -0.00001 -0.00055 0.00040 -0.00028 -0.00028 -0.00015 0.00019 0.00063 -0.00090 0.00051 0.00045 -0.00094 0.00019 -0.00091 0.00063 0.00045 0.00051 -0.00095 0.00048 -0.00039 -0.00063 0.00070 -0.00060 0.00041 0.00048 -0.00063 -0.00039 -0.00060 0.00070 0.00041 -0.00052 -0.00020 0.00066 -0.00052 -0.00021 0.00067 -0.00034 -0.00035 -0.00034 -0.00124 -0.00112 -0.00153 -0.00243 -0.00230 -0.00029 -0.00119 -0.00107 -0.00016 -0.00243 0.00113 -0.00114 0.00055 -0.00172 0.00034 0.00112 0.00125 0.00029 0.00107 0.00120 0.00153 0.00230 0.00244 0.00016 0.00243 -0.00055 0.00172 -0.00113 0.00114 0.00218 0.00237 0.00298 -0.00217 -0.00297 -0.00236 0.00000 -0.00232 0.00231 0.00000 -0.00001 0.00139 -0.00017 -0.00031 -0.00025 0.00139 -0.00016 -0.00025 -0.00031 -0.00024 -0.00050 -0.00003 -0.00025 -0.00003 -0.00050 0.00032 -0.00024 -0.00024 -0.00018 0.00009 0.00037 -0.00077 0.00054 0.00042 -0.00072 0.00010 -0.00077 0.00037 0.00042 0.00054 -0.00072 0.00039 -0.00026 -0.00061 0.00066 -0.00061 0.00039 0.00039 -0.00061 -0.00026 -0.00061 0.00066 0.00039 -0.00054 -0.00014 0.00060 -0.00054 -0.00014 0.00060 -0.00027 -0.00028 -0.00038 -0.00126 -0.00121 -0.00137 -0.00225 -0.00220 -0.00033 -0.00121 -0.00116 -0.00029 -0.00297 0.00062 -0.00205 0.00032 -0.00235 0.00038 0.00121 0.00126 0.00033 0.00115 0.00121 0.00138 0.00220 0.00226 0.00030 0.00297 -0.00033 0.00235 -0.00063 0.00205 0.00232 0.00260 0.00316 -0.00231 -0.00315 -0.00259 0.00000 -0.00273 0.00272 0.00000 -0.00001 2.98021 2.88658 2.09133 2.09268 2.98021 2.88658 2.09268 2.09133 2.79554 2.09242 2.09085 2.79554 2.09085 2.09241 2.58216 2.08101 2.08101 2.33726 1.97159 1.87125 1.90111 1.92611 1.91343 1.87760 1.97158 1.90111 1.87124 1.91343 1.92611 1.87760 1.83572 1.92834 1.91655 1.93856 1.97282 1.87253 1.83572 1.91656 1.92834 1.97281 1.93856 1.87253 2.24782 2.00333 2.03147 2.24782 2.00334 2.03147 2.67656 2.67657 1.00244 -1.09084 3.13026 -1.12322 3.06669 1.00459 3.13304 1.03976 -1.02233 -1.49565 1.60834 0.59882 -2.58038 2.66386 -0.51533 -1.00243 -3.13024 1.09085 -3.13303 1.02235 -1.03975 1.12322 -1.00458 -3.06668 1.49566 -1.60833 -2.66386 0.51534 -0.59881 2.58039 -0.19541 1.89109 -2.28626 0.19526 2.28611 -1.89124 0.00000 3.10348 -3.10348 0.00000 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000078 0.003884 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.982100e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 3 5 9 10 4 6 11 12 7 13 14 8 15 16 6 17 18 8 1.5763 1.5276 1.1068 1.1075 1.5763 1.5276 1.1075 1.1068 1.4795 1.1075 1.1064 1.4795 1.1064 1.1075 1.3663 1.1013 1.1013 1.2369 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 3 5 5 9 4 4 4 6 6 11 1 1 1 7 7 13 2 2 2 8 8 15 1 1 6 2 2 5 3 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 6 17 17 5 18 18 8 7 112.9582 107.1931 108.9696 110.3272 109.6071 107.6198 112.9579 108.9698 107.193 109.6072 110.3272 107.6199 105.1569 110.5004 109.8454 111.0334 113.0688 107.2655 105.1565 109.8456 110.5006 113.0683 111.0335 107.2657 128.8218 114.7904 116.3602 128.8217 114.7908 116.3598 153.371 153.3723 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001 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 5 5 5 9 9 9 10 10 10 3 3 9 9 10 10 6 6 6 11 11 11 12 12 12 4 4 11 11 12 12 1 13 14 2 15 16 1 1 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 6 6 6 6 7 13 14 7 13 14 7 13 14 6 17 6 17 6 17 8 15 16 8 15 16 8 15 16 5 18 5 18 5 18 8 8 8 7 7 7 2 18 2 18 57.4576 -62.4281 179.4196 -64.277 175.8373 57.685 179.529 59.6433 -58.509 -85.6776 92.3211 34.274 -147.7272 152.6096 -29.3917 -57.4571 -179.4184 62.4286 -179.5285 58.5102 -59.6428 64.2772 -57.6841 -175.837 85.6779 -92.3208 -152.6091 29.3921 -34.2733 147.7279 -11.329 108.2024 -131.1741 11.3199 131.1648 -108.2116 0.0002 177.9725 -177.9721 0.0002 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,7.2,8.2/rA:18CCCCC3C3C2C2HHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.213900 0.000000 1.549669 3.807983 0.000000 3.807837 1.549656 3.764500 0.000000 1.516700 2.576059 2.574395 3.421397 0.000000 2.576037 1.516762 3.421406 2.574461 1.349000 0.000000 2.435242 3.127435 1.464027 2.579292 2.958625 3.220188 0.000000 3.127385 2.435257 2.579412 1.463898 3.220181 2.958633 1.198000 0.000000 1.097680 2.988370 2.182204 3.716174 2.147998 2.802986 2.712482 3.199542 0.000000 1.096929 4.202003 2.168901 4.896530 2.132432 3.384306 3.382926 4.192521 1.751086 0.000000 4.201984 1.096872 4.896619 2.168878 3.384325 2.132489 4.192499 3.382863 3.920752 5.119500 0.000000 2.988392 1.097633 3.716460 2.182156 2.802922 2.147965 3.199733 2.712618 2.403800 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3.154701 2.427574 2.643963 1.479469 3.177272 2.899159 1.236922 0.000000 1.106848 3.031515 2.177469 3.763483 2.175638 2.837174 2.663107 3.177174 0.000000 1.107530 4.273299 2.201461 4.999783 2.166948 3.433342 3.394779 4.236190 1.787140 0.000000 4.273298 1.107531 4.999782 2.201464 3.433341 2.166948 4.236199 3.394780 3.974082 5.190967 0.000000 3.031508 1.106847 3.763463 2.177467 2.837169 2.175636 3.177152 2.663102 2.427187 3.974081 1.787143 0.000000 2.221310 4.577714 1.107524 4.492146 2.873628 3.863686 2.142805 3.260435 3.103651 2.544977 5.640952 4.634933 0.000000 2.212058 4.706068 1.106443 4.651367 3.532785 4.434421 2.166995 3.346557 2.493796 2.527153 5.803425 4.356682 1.782759 0.000000 4.706059 2.212061 4.651345 1.106444 4.434412 3.532781 3.346534 2.166991 4.356689 5.803416 2.527168 2.493791 5.371022 5.257816 0.000000 4.577725 2.221311 4.492162 1.107521 3.863688 2.873626 3.260470 2.142808 4.634956 5.640959 2.544980 3.103649 4.882224 5.371057 1.782760 0.000000 2.226524 3.556722 3.163251 4.371107 1.101346 2.101388 3.695805 4.069209 3.076890 2.417640 4.244296 3.893230 3.083039 4.101998 5.399268 4.577158 0.000000 3.556722 2.226527 4.371115 3.163245 2.101385 1.101347 4.069237 3.695785 3.893232 4.244292 2.417648 3.076895 4.577157 5.399277 4.102002 3.083037 2.344269 0.000000 3.0886139 2.0883036 1.3923772 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= 99 99 100 100 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2317 LenP2D= 8749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.48D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -310.129587235645 -310.187655928093 -0.058068692449 -310.291723194998 -0.104067266905 -310.292406692439 -0.000683497440 -310.292804215523 -0.000397523084 -310.292818411839 -0.000014196316 -310.292818772773 -0.000000360934 -310.292823752994 -0.000004980221 -310.292823667022 0.000000085972 -310.292823823380 -0.000000156358 -310.292823869309 -0.000000045929 -310.292823874342 -0.000000005033 -310.292823874382 -0.000000000040 -310.292823874392 -0.000000000009 -310.292823874392 0.000000000000 -310.292823874 15 3.089727149131e+02 -1.408408668540e+03 4.447977345131e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13747861. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32185457e-05 -5.73406835e-01 -1.12939557e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000155673 -0.007855891 -0.001516094 -0.000209729 -0.007852059 -0.001486073 -0.005876130 0.007069969 -0.002420092 0.005993352 0.007033070 -0.002371702 -0.009145177 0.002961255 -0.000215180 0.009187041 0.003003069 -0.000248231 -0.067582972 -0.001619784 0.001609799 0.067513954 -0.001594816 0.001601434 0.003061371 0.004350092 -0.005273713 -0.007293320 -0.002042160 -0.000134383 0.007324062 -0.002059630 -0.000125923 -0.003076323 0.004353959 -0.005304890 -0.004538320 -0.000085998 0.005954238 -0.008144835 0.001965161 -0.003528519 0.008134372 0.001970069 -0.003525491 0.004515248 -0.000080136 0.005911147 -0.003382588 -0.004750492 0.005535302 0.003364323 -0.004765675 0.005538372 0.067582972 0.013787404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -310.299481397027 -310.299580836573 -0.000099439546 -310.299580245699 0.000000590874 -310.299582412027 -0.000002166328 -310.299610441719 -0.000028029692 -310.299610494539 -0.000000052819 -310.299610472797 0.000000021742 -310.299610504426 -0.000000031629 -310.299610507928 -0.000000003502 -310.299610507976 -0.000000000048 -310.299610508003 -0.000000000027 -310.299610508001 0.000000000002 -310.299610508 12 3.084770642800e+02 -1.400725830782e+03 4.412511293342e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13747277. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 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 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 -9.919952 -9.919944 -9.904683 -9.904670 -9.900060 -9.899592 -9.890305 -9.888747 -0.748830 -0.711498 -0.684977 -0.615863 -0.600686 -0.547398 -0.473508 -0.436307 -0.431606 -0.410999 -0.377365 -0.377060 -0.360332 -0.347855 -0.332644 -0.324623 -0.302674 -0.279346 -0.223700 -0.209231 -0.199051 -0.035731 -0.004665 0.033440 0.094170 0.096952 0.107630 0.116099 0.133000 0.152500 0.153958 0.169879 0.170196 0.186950 0.187751 0.201964 0.204939 0.214911 0.219173 0.258909 0.270356 0.279562 0.288065 0.289160 0.311547 0.332439 0.340034 0.360041 0.373908 0.379375 0.385859 0.388708 0.393073 0.415865 0.431038 0.446756 0.450980 0.477644 0.480488 0.505404 0.557149 0.571835 0.593332 0.629258 0.647260 0.717816 0.872707 0.888947 0.896275 0.908487 0.959543 0.989013 1.010688 1.046083 1.090709 1.118041 1.126022 1.156721 1.166520 1.169357 1.277494 1.282612 1.316619 1.436913 22.332088 22.450965 22.573170 22.604012 22.640564 22.652939 22.714913 22.828403 15.958238 15.959099 15.957665 15.959075 15.957097 15.958164 15.947556 15.960191 1.410514 1.400543 1.649522 1.639058 1.479461 1.426003 1.298129 0.968624 1.214966 0.976447 1.168668 1.038494 1.247069 1.219537 1.183923 1.179220 1.207968 1.245088 1.156213 1.213054 1.258947 1.442217 1.497582 1.350680 1.116477 1.138836 1.055853 1.045867 1.213014 1.195911 1.228149 1.129846 0.946917 1.394101 1.063008 1.357501 1.328280 1.512216 1.283645 1.496527 1.293349 1.171540 1.086978 0.995931 1.354869 1.699689 1.556854 1.827039 2.107994 1.448443 1.754891 1.686430 1.987178 1.621561 1.882346 2.485056 1.189121 1.872093 1.605864 1.727175 1.403904 1.468354 1.438697 2.336114 2.915302 2.275641 2.962943 3.493077 2.884544 2.984655 3.125278 3.138353 3.156585 2.635643 2.631969 2.697136 2.705389 2.757501 3.584283 2.568459 2.574571 2.628267 2.771215 2.795026 57.394524 57.388672 57.414701 57.392126 57.367700 57.386555 57.394656 57.441155 3.084770642800D+02 PT233.400S 2017-07-19T04:02:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.482623 -0.482643 -0.474753 -0.474751 -0.153796 -0.153863 0.013417 0.013475 0.222308 0.210594 0.210619 0.222310 0.228885 0.227062 0.227061 0.228841 0.208923 0.208933 0.00000 -9.89959 -9.89030 -9.88875 -0.74883 -0.71150 -0.68498 -0.61586 -0.60069 -0.54740 -0.47351 -0.43631 -0.43161 -0.41100 -0.37737 -0.37706 -0.36033 -0.34785 -0.33264 -0.32462 -0.30267 -0.27935 -0.22370 -0.20923 -0.19905 -0.03573 -0.00467 0.03344 0.09417 0.09695 0.10763 0.11610 0.13300 0.15250 0.15396 0.16988 0.17020 0.18695 0.18775 0.20196 0.20494 0.21491 0.21917 0.25891 0.27036 0.27956 0.28806 0.28916 0.31155 0.33244 0.34003 0.36004 0.37391 0.37937 0.38586 0.38871 0.39307 0.41587 0.43104 0.44676 0.45098 0.47764 0.48049 0.50540 0.55715 0.57184 0.59333 0.62926 0.64726 0.71782 0.87271 0.88895 0.89627 0.90849 0.95954 0.98901 1.01069 1.04608 1.09071 1.11804 1.12602 1.15672 1.16652 1.16936 1.27749 1.28261 1.31662 1.43691 22.33209 22.45097 22.57317 22.60401 22.64056 22.65294 22.71491 22.82840 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 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 -9.91995 -9.91994 -9.90468 -9.90467 -9.90006 -9.89959 -9.89030 -9.88875 -0.74883 -0.71150 -0.68498 -0.61586 -0.60069 -0.54740 -0.47351 -0.43631 -0.43161 -0.41100 -0.37737 -0.37706 -0.36033 -0.34785 -0.33264 -0.32462 -0.30267 -0.27935 -0.22370 -0.20923 -0.19905 -0.03573 -0.00467 0.03344 0.09417 0.09695 0.10763 0.11610 0.13300 0.15250 0.15396 0.16988 0.17020 0.18695 0.18775 0.20196 0.20494 0.21491 0.21917 0.25891 0.27036 0.27956 0.28806 0.28916 0.31155 0.33244 0.34003 0.36004 0.37391 0.37937 0.38586 0.38871 0.39307 0.41587 0.43104 0.44676 0.45098 0.47764 0.48049 0.50540 0.55715 0.57184 0.59333 0.62926 0.64726 0.71782 0.87271 0.88895 0.89627 0.90849 0.95954 0.98901 1.01069 1.04608 1.09071 1.11804 1.12602 1.15672 1.16652 1.16936 1.27749 1.28261 1.31662 1.43691 22.33209 22.45097 22.57317 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-1.90452 0.57287 -0.10442 0.00143 1.07522 0.26416 -0.10143 -1.36061 1.88150 -0.14900 -0.27610 0.74507 1.66479 0.15442 0.75524 1.35285 -0.29689 -2.28336 -2.18049 -0.08799 -0.06757 -0.06499 0.01296 0.03316 -0.06823 -0.01009 0.03360 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.17432 0.81423 0.72695 0.66067 0.90693 0.84424 0.90009 0.19955 0.08424 0.16869 1.17432 0.81423 0.72695 0.66067 0.90694 0.84424 0.90009 0.19955 0.08423 0.16868 1.17430 0.81425 0.73081 0.64886 0.88044 0.84912 0.93565 0.14521 0.09643 0.19959 1.17430 0.81425 0.73081 0.64886 0.88044 0.84912 0.93565 0.14521 0.09643 0.19959 1.17449 0.81416 0.75557 0.48612 0.91483 0.81498 0.83450 0.01831 0.18208 0.14531 1.17449 0.81416 0.75557 0.48612 0.91483 0.81498 0.83450 0.01832 0.18208 0.14531 1.17450 0.81399 0.74306 0.39316 0.94233 0.79299 0.79959 -0.05254 0.18631 0.19387 1.17450 0.81399 0.74306 0.39316 0.94233 0.79298 0.79960 -0.05254 0.18631 0.19387 0.51160 0.26894 0.51382 0.27890 0.51382 0.27890 0.51160 0.26894 0.50902 0.26393 0.51011 0.26224 0.51011 0.26223 0.50902 0.26393 0.51653 0.28272 0.51653 0.28272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.479906 -0.479904 -0.474662 -0.474664 -0.140361 -0.140362 0.012739 0.012745 0.219456 0.207277 0.207277 0.219456 0.227045 0.227654 0.227657 0.227044 0.200754 0.200754 0.00000 1.79333103e-05 -5.46955976e-01 -1.19998718e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.3902 -0.3050 1.4233 -40.3352 -53.7060 -48.0820 0.0003 0.0000 -2.0175 7.0392 -6.3316 -0.7076 0.0003 0.0000 -2.0175 -0.0025 1.0095 1.3088 -0.0007 4.4988 1.5104 -0.0009 0.5067 3.9735 -0.0001 -646.1682 -500.7559 -122.9499 -0.0012 -0.0015 0.0002 -13.6893 -0.0018 -0.6471 -177.8516 -128.0730 -96.0299 -3.6424 -0.0006 -0.0004 0 -310.2996105 4.528E-9 1.266E-4 5.2334795,-4.7073751,-0.5261044,0.0001963,0.0000304,-1.499948 C01 [X(C8H10)] 0.0000179 -0.546956 -0.1199987 @ 0.000187201 -0.000203061 -0.000071898 -0.000185935 -0.000203172 -0.000071902 -0.000069990 0.000237615 0.000332303 0.000067191 0.000238408 0.000331978 -0.000210672 -0.000161581 0.000031162 0.000209288 -0.000162857 0.000032140 0.000030456 0.000061495 0.000013661 -0.000028587 0.000062704 0.000010914 -0.000124833 -0.000104196 0.000046323 0.000034954 0.000095977 -0.000054976 -0.000035593 0.000096581 -0.000054974 0.000124866 -0.000104375 0.000046177 0.000060451 -0.000032355 -0.000179283 0.000066142 -0.000008601 -0.000072791 -0.000065812 -0.000008874 -0.000072604 -0.000059743 -0.000032498 -0.000178424 -0.000014719 0.000114184 -0.000043796 0.000015332 0.000114606 -0.000044008 96.0856 AuxInfo=1/0/N:5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,7.2,8.2/rA:18CCCCC3C3C2C2HHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000144285 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,7.2,8.2/rA:18CCCCC3C3C2C2HHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7028.inp" -scrdir="/scratch/" chk=000144285-Freq.chk nprocshared=8 mem=21GB #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 000144285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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| 0.000334 0.000129 0.008584 0.003308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.799387e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 340.6980188182 100 232 100 29 29 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,7.2,8.2/rA:18CCCCC3C3C2C2HHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.281557 0.000000 1.576322 3.901771 0.000000 3.901774 1.576322 3.882011 0.000000 1.527602 2.610937 2.587833 3.464195 0.000000 2.610939 1.527600 3.464201 2.587826 1.366252 0.000000 2.427577 3.154706 1.479466 2.643973 2.899177 3.177292 0.000000 3.154701 2.427574 2.643963 1.479469 3.177272 2.899159 1.236922 0.000000 1.106848 3.031515 2.177469 3.763483 2.175637 2.837173 2.663106 3.177174 0.000000 1.107530 4.273299 2.201461 4.999784 2.166948 3.433342 3.394779 4.236191 1.787141 0.000000 4.273298 1.107531 4.999783 2.201465 3.433341 2.166949 4.236200 3.394780 3.974081 5.190968 0.000000 3.031508 1.106847 3.763463 2.177467 2.837169 2.175636 3.177151 2.663101 2.427186 3.974081 1.787143 0.000000 2.221310 4.577714 1.107524 4.492146 2.873628 3.863686 2.142804 3.260434 3.103651 2.544978 5.640952 4.634932 0.000000 2.212059 4.706068 1.106443 4.651367 3.532785 4.434422 2.166995 3.346557 2.493797 2.527153 5.803425 4.356682 1.782760 0.000000 4.706059 2.212061 4.651345 1.106443 4.434412 3.532780 3.346534 2.166991 4.356689 5.803417 2.527168 2.493791 5.371022 5.257816 0.000000 4.577724 2.221310 4.492162 1.107521 3.863688 2.873625 3.260469 2.142808 4.634955 5.640959 2.544979 3.103648 4.882223 5.371057 1.782760 0.000000 2.226524 3.556722 3.163251 4.371108 1.101346 2.101389 3.695805 4.069210 3.076890 2.417640 4.244296 3.893230 3.083039 4.101998 5.399268 4.577157 0.000000 3.556722 2.226527 4.371116 3.163246 2.101385 1.101347 4.069237 3.695785 3.893231 4.244292 2.417649 3.076895 4.577157 5.399277 4.102002 3.083037 2.344270 0.000000 C8H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,7.2,8.2/rA:18CCCCC3C3C2C2HHHHHHHHHH/rB:;s1;s2;s1;s2s5;s3;s4s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 3.0886143 2.0883033 1.3923770 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= 2346 NPrTT= 11826 LenC2= 2317 LenP2D= 8749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.48D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -310.152528324306 -310.204235101885 -0.051706777580 -310.298630014505 -0.094394912620 -310.299189626115 -0.000559611610 -310.299559761433 -0.000370135318 -310.299574090708 -0.000014329275 -310.299605226897 -0.000031136190 -310.299605248016 -0.000000021119 -310.299605272563 -0.000000024547 -310.299605314369 -0.000000041805 -310.299605321819 -0.000000007451 -310.299605321853 -0.000000000034 -310.299605321860 -0.000000000007 -310.299605322 13 3.084771009339e+02 -1.400725892691e+03 4.412511676168e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13747645. IVT= 50154 IEndB= 50154 NGot= 2818572288 MDV= 2805768360 LenX= 2805768360 LenY= 2805757919 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818572004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13745339. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.61D-15 1.75D-09 XBig12= 2.18D+02 6.70D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.61D-15 1.75D-09 XBig12= 1.59D+02 2.68D+00. 54 vectors produced by pass 2 Test12= 3.61D-15 1.75D-09 XBig12= 5.15D-01 1.02D-01. 54 vectors produced by pass 3 Test12= 3.61D-15 1.75D-09 XBig12= 1.23D-04 1.55D-03. 25 vectors produced by pass 4 Test12= 3.61D-15 1.75D-09 XBig12= 9.61D-09 1.38D-05. 3 vectors produced by pass 5 Test12= 3.61D-15 1.75D-09 XBig12= 2.82D-13 7.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 244 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.386 0.000 68.868 0.000 -2.146 56.613 229.140 0.001 101.388 -0.002 -4.793 91.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT274.200S 2017-07-19T04:03:05.000+02:00 -9.91995 -9.91994 -9.90468 -9.90467 -9.90006 -9.89959 -9.89030 -9.88874 -0.74883 -0.71150 -0.68498 -0.61586 -0.60069 -0.54740 -0.47351 -0.43631 -0.43160 -0.41100 -0.37736 -0.37706 -0.36033 -0.34785 -0.33264 -0.32462 -0.30267 -0.27935 -0.22370 -0.20923 -0.19905 -0.03573 -0.00466 0.03344 0.09417 0.09695 0.10763 0.11610 0.13300 0.15250 0.15396 0.16988 0.17020 0.18695 0.18775 0.20196 0.20494 0.21491 0.21918 0.25892 0.27036 0.27956 0.28806 0.28916 0.31158 0.33243 0.34004 0.36004 0.37391 0.37938 0.38586 0.38871 0.39307 0.41586 0.43104 0.44676 0.45098 0.47765 0.48049 0.50540 0.55718 0.57184 0.59334 0.62926 0.64726 0.71782 0.87271 0.88895 0.89627 0.90849 0.95954 0.98901 1.01069 1.04608 1.09071 1.11804 1.12602 1.15672 1.16652 1.16936 1.27749 1.28261 1.31662 1.43691 22.33209 22.45097 22.57317 22.60401 22.64056 22.65294 22.71491 22.82841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.479878 -0.479876 -0.474673 -0.474675 -0.140374 -0.140375 0.012745 0.012751 0.219446 0.207270 0.207269 0.219447 0.227046 0.227655 0.227658 0.227045 0.200759 0.200759 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C -0.053162 -0.053160 -0.019972 -0.019972 0.060386 0.060384 0.012745 0.012751 0.00000 9.18614962e-06 5.44398915e-01 1.31049518e-01 1.07386161e+02 1.05743305e-04 6.88681488e+01 -2.69007988e-04 -2.14571905e+00 5.66129750e+01 -16.0293 -6.7432 -0.0007 -0.0002 -0.0002 12.2204 174.8886 188.9262 238.9837 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 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 174.8809 188.9222 238.9732 266.3360 305.1742 324.0730 459.0438 495.8345 544.9634 582.5395 712.1557 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