Gaussian 09 GINC-KIMIK2070 CBGUSER 000141351 EM64L-G09RevD.01 14-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 132.14260000000002 0 1 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)/CRV:6.2,7.2,9.1/rA:21S1NN2CCCCCC2HHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s2;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1835.inp" -scrdir="/scratch/" chk=000141351.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 000141351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 4 7 8 6 9 5 10 11 6 12 13 14 15 16 17 18 19 20 21 1.5928 1.4587 1.4638 1.4637 1.4637 1.1748 1.5296 1.0967 1.0982 1.5252 1.0946 1.0975 1.0984 1.0986 1.0942 1.0961 1.0972 1.0957 1.0962 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 6 2 2 2 5 5 10 4 4 4 6 6 12 3 3 3 5 5 14 2 2 2 16 16 17 2 2 2 19 19 20 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 9 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 110.5934 110.6065 110.3091 114.9194 110.2347 109.0399 111.2654 109.2337 109.7663 107.2301 112.3437 111.8936 109.7479 105.7381 109.4218 107.5096 109.8654 110.4406 110.7356 108.6715 109.343 107.7302 111.9702 112.5951 110.2982 109.5365 104.5894 107.4552 110.6273 112.169 110.5817 108.3936 106.5107 108.3571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 1 1 9 9 3 3 15 15 -1 -2 180.933 estimate D2E/DX2|estimate D2E/DX2 180.5357 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 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 9 9 9 2 2 2 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 10 11 5 10 11 16 17 18 16 17 18 19 20 21 19 20 21 5 14 15 6 12 13 6 12 13 6 12 13 3 14 15 3 14 15 3 14 15 -58.317 -178.2258 63.7036 179.176 59.2673 -58.8033 74.0012 -49.9482 -169.9705 -163.3183 72.7323 -47.29 -176.5633 62.2755 -58.8068 60.7638 -60.3973 178.5203 -179.9404 60.1962 -59.0528 179.2272 60.4616 -58.799 -60.9812 -179.7468 60.9926 56.3247 -62.4409 178.2985 60.5514 -178.5141 -61.1716 -177.1262 -56.1917 61.1508 -61.6076 59.3269 176.6694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3142 LenP2D= 10859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.61D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00304 0.00322 0.00427 0.00797 0.00856 0.00919 0.02029 0.03609 0.04392 0.04516 0.04786 0.04886 0.05584 0.06064 0.07049 0.07076 0.07481 0.07534 0.08295 0.09351 0.11352 0.12199 0.12897 0.13983 0.15731 0.15997 0.16009 0.16011 0.16078 0.16142 0.17702 0.18918 0.21659 0.22617 0.24392 0.24981 0.29361 0.29813 0.33584 0.33807 0.33935 0.33970 0.34054 0.34071 0.34118 0.34153 0.34176 0.34329 0.34387 0.34729 0.35796 0.36643 0.38436 0.39877 0.54275 1.29440 RFO step: Lambda=-4.28428827D-08. 1 2 3 0.00149420 0.00010873 0.00000024 0.00003947 0.00000017 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.09322 2.79634 2.79119 2.79397 2.70581 2.27630 2.91520 2.09033 2.12438 2.92709 2.09147 2.08785 2.09394 2.09639 2.08524 2.11830 2.08689 2.08764 2.11658 2.08684 1.97981 1.95749 1.94844 3.10137 1.96529 1.87859 1.95313 1.89255 1.90654 1.86381 1.96723 1.93469 1.90074 1.86226 1.92072 1.87598 1.97191 1.89823 1.89599 1.91069 1.91403 1.87017 1.93159 1.97309 1.90874 1.88664 1.87601 1.88472 1.91244 1.98125 1.91489 1.88247 1.88426 1.88585 3.13785 3.16262 -1.22553 2.97273 0.93012 2.83027 0.74534 -1.29727 1.04471 -1.07451 3.10822 -3.00639 1.15758 -0.94287 -3.04512 1.13245 -0.97927 0.99408 -1.11154 3.05992 2.02706 -0.09822 -2.12819 -3.09208 1.10505 -0.95536 -1.01527 -3.10133 1.12144 1.00978 -1.07628 -3.13669 1.09001 -3.07493 -1.02776 -3.06566 -0.94741 1.09976 -1.03545 1.08280 3.12997 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00004 0.00006 0.00006 0.00002 0.00003 -0.00002 0.00000 0.00002 0.00005 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00016 -0.00003 0.00426 -0.00002 -0.00009 -0.00004 0.00009 0.00003 0.00003 0.00005 -0.00002 0.00005 -0.00008 0.00000 -0.00001 0.00013 0.00001 -0.00004 -0.00003 -0.00002 -0.00006 -0.00001 -0.00001 -0.00006 0.00002 0.00005 0.00002 -0.00002 -0.00003 -0.00005 0.00004 0.00005 0.00001 -0.00077 -0.00138 0.00034 0.00030 0.00034 0.00056 0.00051 0.00055 0.00077 0.00076 0.00078 0.00049 0.00048 0.00051 -0.00015 -0.00017 -0.00013 0.00006 0.00004 0.00008 0.04273 0.04267 0.04276 -0.00014 -0.00007 -0.00008 -0.00020 -0.00013 -0.00013 -0.00010 -0.00003 -0.00004 0.00003 0.00011 0.00001 -0.00001 0.00007 -0.00003 -0.00006 0.00002 -0.00008 0.00000 -0.00009 -0.00009 -0.00009 -0.00010 -0.00004 0.00006 0.00000 0.00000 0.00008 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00009 0.00017 0.00010 -0.00004 0.00004 0.00003 0.00004 -0.00001 -0.00007 -0.00002 0.00005 -0.00002 -0.00007 -0.00001 0.00005 0.00000 0.00008 -0.00012 -0.00003 0.00002 0.00006 -0.00004 0.00002 0.00003 0.00005 -0.00003 -0.00003 -0.00004 0.00003 0.00003 0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00020 0.00002 0.00000 -0.00001 -0.00035 -0.00037 -0.00038 -0.00044 -0.00044 -0.00043 -0.00004 -0.00004 -0.00003 0.00020 0.00021 0.00020 -0.00016 -0.00014 -0.00016 -0.03942 -0.03943 -0.03930 0.00035 0.00034 0.00039 0.00040 0.00039 0.00044 0.00032 0.00031 0.00037 0.00034 0.00026 0.00027 0.00034 0.00026 0.00027 0.00036 0.00028 0.00029 0.00010 -0.00004 -0.00003 -0.00002 -0.00008 -0.00001 0.00004 0.00000 0.00001 0.00014 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 0.00007 0.00422 0.00002 -0.00006 0.00000 0.00008 -0.00004 0.00000 0.00011 -0.00003 -0.00002 -0.00009 0.00004 -0.00001 0.00022 -0.00011 -0.00007 0.00000 0.00005 -0.00010 0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00080 -0.00157 0.00037 0.00029 0.00032 0.00021 0.00014 0.00017 0.00033 0.00032 0.00035 0.00045 0.00045 0.00048 0.00005 0.00004 0.00007 -0.00009 -0.00010 -0.00008 0.00331 0.00325 0.00346 0.00020 0.00027 0.00031 0.00019 0.00026 0.00031 0.00022 0.00028 0.00033 0.00037 0.00038 0.00028 0.00033 0.00034 0.00024 0.00030 0.00030 0.00021 3.09332 2.79630 2.79116 2.79395 2.70573 2.27629 2.91524 2.09033 2.12439 2.92723 2.09147 2.08786 2.09391 2.09636 2.08524 2.11831 2.08688 2.08764 2.11658 2.08684 1.97986 1.95751 1.94851 3.10559 1.96531 1.87853 1.95313 1.89263 1.90650 1.86381 1.96733 1.93465 1.90072 1.86217 1.92077 1.87597 1.97212 1.89812 1.89592 1.91069 1.91408 1.87006 1.93161 1.97311 1.90872 1.88663 1.87602 1.88470 1.91245 1.98126 1.91488 1.88247 1.88427 1.88584 3.13704 3.16105 -1.22516 2.97302 0.93044 2.83048 0.74548 -1.29710 1.04504 -1.07419 3.10858 -3.00593 1.15803 -0.94240 -3.04507 1.13249 -0.97920 0.99399 -1.11164 3.05985 2.03037 -0.09497 -2.12473 -3.09187 1.10531 -0.95505 -1.01508 -3.10107 1.12175 1.01000 -1.07600 -3.13636 1.09038 -3.07456 -1.02748 -3.06532 -0.94708 1.10001 -1.03515 1.08310 3.13018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000016 0.007458 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.402241e-08 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 4 7 8 6 9 5 10 11 6 12 13 14 15 16 17 18 19 20 21 1.6369 1.4798 1.477 1.4785 1.4319 1.2046 1.5427 1.1062 1.1242 1.549 1.1068 1.1048 1.1081 1.1094 1.1035 1.121 1.1043 1.1047 1.12 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 4 7 6 2 2 2 5 5 10 4 4 4 6 6 12 3 3 3 5 5 14 2 2 2 16 16 17 2 2 2 19 19 20 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 9 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 113.4345 112.1561 111.6371 177.6953 112.603 107.6353 111.9061 108.435 109.2369 106.7886 112.7138 110.8493 108.9046 106.6998 110.0492 107.4857 112.982 108.7604 108.6322 109.4746 109.666 107.1526 110.6718 113.0499 109.3625 108.0966 107.4873 107.9867 109.5746 113.5174 109.7153 107.8577 107.9602 108.0515 -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 A35 1 9 3 15 -1 179.7855 -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 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 9 9 9 2 2 2 10 10 10 11 11 11 4 4 4 12 12 12 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 10 11 5 10 11 16 17 18 16 17 18 19 20 21 19 20 21 5 14 15 6 12 13 6 12 13 6 12 13 3 14 15 3 14 15 3 14 -70.2177 170.3248 53.2917 162.1626 42.705 -74.3281 59.8577 -61.5648 178.0882 -172.2532 66.3243 -54.0227 -174.4723 64.8848 -56.1081 56.9566 -63.6864 175.3208 116.1418 -5.6275 -121.9364 -177.163 63.3146 -54.7381 -58.1708 -177.6933 64.2541 57.856 -61.6665 -179.7191 62.4529 -176.1807 -58.8861 -175.6492 -54.2828 63.0118 -59.3268 62.0396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.14260000000002 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)/CRV:6.2,7.2,9.1/rA:21S1NN2CCCCCC2HHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s2;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.990315 0.000000 2.767426 4.294957 0.000000 5.579324 1.458677 2.960173 0.000000 5.053177 2.451656 2.446616 1.529554 0.000000 3.645618 3.815313 1.463739 2.537600 1.525178 0.000000 7.750837 1.463844 5.127958 2.402639 2.852110 4.257311 0.000000 7.754844 1.463685 5.194426 2.402698 3.759375 4.940012 2.402611 0.000000 1.592754 5.429532 1.174781 4.046674 3.519186 2.229732 6.222840 6.260602 0.000000 5.182547 2.091435 2.620122 1.096656 2.155766 2.783703 3.350695 2.633686 3.673614 0.000000 5.595655 2.120327 3.291512 1.098203 2.163728 2.755991 2.703389 2.664362 4.199144 1.766971 0.000000 5.747982 2.738342 3.358876 2.187741 1.094577 2.104731 2.534308 4.103747 4.312025 3.080933 2.541712 0.000000 5.348563 2.694245 2.704002 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-0.04507 -0.40597 -0.43616 -0.56633 -0.33148 -0.01787 0.20422 0.00869 0.13222 -0.59560 -0.49064 -0.51782 0.53101 -1.27496 0.06901 -0.13942 -0.70209 -0.44181 -0.03632 -0.75053 -0.20503 0.07274 0.19960 0.19135 0.11555 1.54350 0.49091 0.37790 0.37751 -0.28250 1.03581 0.58162 0.45925 -0.23555 -0.06648 0.10755 -0.13895 -0.06529 0.05379 -0.00625 -0.04450 -0.40162 -0.04391 0.09298 -0.18043 -0.09954 -1.04155 -0.32478 0.11984 0.04039 -0.86390 -0.93407 0.39424 0.69297 0.38649 0.32515 1.60954 0.08813 -0.86157 0.95047 -0.26846 -0.93668 0.76366 -0.46828 0.55917 0.30404 0.28248 0.16844 -0.00026 -0.00173 0.00149 0.02093 0.01281 -0.02825 -0.11196 -0.08391 0.08864 -0.02264 -0.00485 0.03065 0.00419 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 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 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 19 H 1S 2S 20 H 1S 2S 21 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 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 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74106 1.22734 0.97761 1.00891 1.08937 0.82139 1.79133 1.80192 1.80297 0.21318 0.21060 0.21042 0.59628 0.73900 0.75356 0.29762 0.77053 0.77646 1.15939 0.83088 0.83651 0.72647 0.90195 0.89972 1.21978 0.05104 0.01700 0.39846 1.15952 0.83052 0.88241 0.60359 1.02250 0.98028 1.01465 -0.04278 0.15355 0.24712 1.17430 0.81419 0.73489 0.60164 0.81314 0.91903 0.92063 0.02519 0.15124 0.20900 1.17424 0.81415 0.72702 0.61099 0.86024 0.89794 0.92829 0.06087 0.13755 0.19679 1.17430 0.81418 0.73589 0.65999 0.89394 0.82507 0.92837 0.09428 0.12494 0.20204 1.17424 0.81431 0.73470 0.68719 0.92071 0.86304 0.91806 0.20787 0.13794 0.20383 1.17425 0.81428 0.73602 0.67375 0.91670 0.84991 0.93159 0.20846 0.13299 0.20126 1.17457 0.81379 0.82019 0.51812 1.00528 0.76985 0.80261 0.07597 0.21495 0.22552 0.51843 0.22622 0.52044 0.31141 0.52026 0.26164 0.51370 0.24835 0.51729 0.23561 0.51631 0.25141 0.51935 0.23964 0.51772 0.28929 0.51645 0.25919 0.51705 0.25397 0.51833 0.29147 0.51697 0.25113 2.1760 1.5545 -1.5053 3.0688 -70.5799 -60.1196 -65.0994 -2.9572 -2.2714 -0.1032 -5.3136 5.1467 0.1669 -2.9572 -2.2714 -0.1032 124.2310 7.7610 9.9478 25.1394 7.1511 -0.2398 18.0118 3.4712 6.6924 0.8737 -3324.7577 -339.7512 -126.8163 -48.5254 -20.0953 -36.9132 -5.5318 -24.8058 -2.4480 -591.9519 -584.5580 -80.6590 -5.8403 -3.8300 -11.3221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.14260000000002 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)/CRV:6.2,7.2,9.1/rA:21S1NN2CCCCCC2HHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s2;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.355797 0.000000 2.841407 4.399848 0.000000 5.223731 1.479762 3.055719 0.000000 5.094019 2.514801 2.486233 1.542659 0.000000 4.272653 3.892062 1.431855 2.573782 1.548951 0.000000 7.633841 1.477034 5.372874 2.471801 3.103944 4.522527 0.000000 6.682014 1.478506 5.222148 2.454766 3.812406 5.003414 2.445008 0.000000 1.636862 5.131614 1.204566 3.872634 3.549049 2.635892 6.276316 5.719107 0.000000 4.361598 2.098825 2.705413 1.106155 2.163935 2.786409 3.396390 2.548219 3.214456 0.000000 5.622286 2.166730 3.401320 1.124172 2.187766 2.803598 2.723560 2.868278 4.256919 1.790445 0.000000 6.124370 2.818413 3.396156 2.195461 1.106761 2.146954 2.841390 4.246529 4.536250 3.093127 2.544865 0.000000 5.032806 2.721725 2.757359 2.169078 1.104842 2.189364 3.447608 3.987527 3.625757 2.511021 3.097647 1.783372 0.000000 4.723932 4.692973 2.073295 3.521826 2.184372 1.108067 5.159837 5.924523 3.154831 3.808916 3.794948 2.433846 2.535481 0.000000 4.756801 4.203680 2.072649 2.814257 2.187807 1.109360 4.665253 5.224618 3.178151 3.129722 2.581055 2.495802 3.103498 1.784249 0.000000 7.712815 2.133068 5.237894 2.743884 2.781538 4.193786 1.103461 3.403381 6.250619 3.771906 3.059113 2.194180 3.080183 4.619511 4.402735 0.000000 8.005857 2.175932 5.697102 2.801030 3.591321 4.794764 1.120954 2.805562 6.628242 3.742711 2.580630 3.253980 4.194953 5.494185 4.673559 1.800720 0.000000 8.445853 2.117255 6.326632 3.416053 4.059791 5.540383 1.104334 2.645008 7.166564 4.205096 3.749210 3.802763 4.202021 6.138571 5.751080 1.780319 1.800170 0.000000 7.600432 2.121526 6.190410 3.404948 4.603059 5.922611 2.671632 1.104733 6.681190 3.567741 3.865899 4.913592 4.626898 6.768353 6.202901 3.650629 3.142854 2.391771 0.000000 7.045240 2.182212 5.578416 2.811755 4.302914 5.328536 2.791209 1.120045 6.086660 2.941019 2.777817 4.662754 4.714503 6.318423 5.320324 3.826767 2.689736 3.075383 1.798280 0.000000 5.950510 2.122985 4.923798 2.678399 3.998462 5.012194 3.398529 1.104307 5.200528 2.295315 3.233887 4.673195 4.036771 5.967032 5.336184 4.232673 3.820854 3.643433 1.786700 1.800150 0.000000 2.5571267 0.4790761 0.4136457 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3149 LenP2D= 10834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.07D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -742.600155778549 -742.537531221954 0.062624556594 -742.703676047692 -0.166144825737 -742.758587480414 -0.054911432723 -742.786464032765 -0.027876552351 -742.788752449957 -0.002288417192 -742.789217812504 -0.000465362547 -742.789257394222 -0.000039581718 -742.789258476802 -0.000001082580 -742.789210842414 0.000047634388 -742.789210689057 0.000000153357 -742.789210840916 -0.000000151859 -742.789210936461 -0.000000095545 -742.789210964702 -0.000000028241 -742.789210965937 -0.000000001235 -742.789210965972 -0.000000000035 -742.789210965967 0.000000000005 -742.789210966 17 7.407879358835e+02 -2.730016613463e+03 7.552299349890e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29194763. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.56119437e-01 6.11572937e-01 -5.92224218e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.023839121 -0.003420571 -0.005203921 0.007565891 -0.000432527 0.004644685 0.093142449 0.015560347 0.018197749 -0.005730748 0.007202958 0.013815687 -0.007922186 0.000827781 -0.002554800 0.037219620 0.014565975 0.004748192 0.013178255 0.004857522 0.010719534 0.002896063 -0.004420373 0.009610185 -0.111955579 -0.032023914 -0.013513378 -0.003473067 -0.004140568 0.002710594 -0.002006574 -0.000624893 -0.016845574 0.005683435 0.004498773 -0.002643417 0.001438680 -0.000781341 0.005013964 -0.004975654 0.003296861 0.001955832 -0.002184171 -0.002475569 -0.006032410 -0.004802799 0.004214080 0.000971529 -0.002157217 0.002949661 -0.014753168 0.005333546 -0.003462071 0.000691491 0.005576522 0.001656633 0.001432990 0.001628710 -0.003632262 -0.014713184 -0.004616056 -0.004216501 0.001747418 0.111955579 0.020777735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -742.821083952626 -742.821316441351 -0.000232488724 -742.821317931623 -0.000001490272 -742.821318445729 -0.000000514106 -742.821404541731 -0.000086096002 -742.821402497409 0.000002044322 -742.821404776711 -0.000002279302 -742.821404806380 -0.000000029669 -742.821404818044 -0.000000011664 -742.821404818319 -0.000000000275 -742.821404818367 -0.000000000048 -742.821404818366 0.000000000001 -742.821404818 12 7.400086393389e+02 -2.714096995780e+03 7.477789459225e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29194050. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -88.068302 -14.040994 -13.994553 -9.994989 -9.974711 -9.926967 -9.914830 -9.913598 -9.912673 -7.669892 -5.694108 -5.683102 -5.683023 -0.886583 -0.840259 -0.749147 -0.696947 -0.659190 -0.639956 -0.588410 -0.528948 -0.493707 -0.447047 -0.436133 -0.417749 -0.401494 -0.388817 -0.379489 -0.373533 -0.349289 -0.341920 -0.336348 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0.05912 0.45320 0.84976 0.27625 -0.48969 -0.36913 -0.68177 0.05014 0.90771 -0.32549 0.58133 -0.50245 -0.27675 -0.08158 -0.71293 -0.19119 0.10399 -0.13051 1.32945 -0.63618 -1.04871 0.57691 -0.55515 0.19221 0.28418 0.17173 -0.26230 -0.03635 0.29805 0.12877 -0.17167 -0.15512 -0.00191 0.08404 -0.29068 -0.04455 0.03612 -0.11749 -0.48847 -0.88154 0.09809 0.64437 -0.26173 -0.75298 0.35123 0.83895 0.09055 0.10466 0.85911 -1.37628 -0.08706 0.78963 -0.79381 -0.76930 -1.16758 0.13579 0.86167 0.61256 -0.22067 0.24500 0.20452 -0.00074 -0.00412 -0.00057 0.01626 0.00249 -0.03086 -0.10204 0.07329 0.10233 -0.03385 -0.00597 0.03125 0.00319 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 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 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 19 H 1S 2S 20 H 1S 2S 21 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 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 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74107 1.22733 0.97769 1.00922 1.08798 0.82829 1.79779 1.79430 1.80318 0.21172 0.21243 0.21064 0.68203 0.63634 0.75223 0.61897 0.49834 0.80938 1.15939 0.83095 0.83250 0.72968 0.89407 0.89514 1.21989 0.06414 0.03860 0.41919 1.15911 0.83117 0.84386 0.48258 1.03490 1.01901 1.05012 0.11437 -0.06150 0.28416 1.17435 0.81423 0.73216 0.61885 0.81491 0.91554 0.89368 0.04392 0.13551 0.17833 1.17430 0.81421 0.72833 0.61449 0.83922 0.90238 0.91922 0.06749 0.13403 0.18898 1.17430 0.81433 0.73380 0.63706 0.86308 0.82616 0.95530 0.09513 0.11601 0.18508 1.17429 0.81435 0.73357 0.69133 0.88083 0.87316 0.92117 0.16970 0.15300 0.20956 1.17431 0.81433 0.73436 0.68416 0.92901 0.81311 0.92946 0.21948 0.10638 0.21121 1.17457 0.81431 0.80009 0.62992 0.85173 0.90053 0.78679 0.19512 0.15782 0.21403 0.51509 0.25449 0.50990 0.32107 0.51357 0.27304 0.50959 0.25075 0.51062 0.24443 0.50971 0.26077 0.51559 0.25980 0.50805 0.30527 0.51299 0.26142 0.51314 0.26383 0.50895 0.30305 0.51337 0.25517 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N N C C C C C C H H H H H H H H H H H H 0.101064 -0.083546 0.242225 -0.321488 -0.382651 -0.400255 -0.620970 -0.615811 -0.524906 0.230424 0.169027 0.213390 0.239657 0.244947 0.229525 0.224604 0.186673 0.225587 0.223034 0.188007 0.231464 0.00000 1.27161164e+00 1.20121359e+00 -6.58388075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2321 3.0532 -1.6735 4.7507 -72.0948 -61.9919 -64.8785 -8.1460 0.4784 0.3809 -5.7730 4.3298 1.4432 -8.1460 0.4784 0.3809 107.7575 65.0623 -15.1280 24.5943 39.5031 -11.4542 12.7608 21.0105 -3.6764 -2.3376 -2818.3603 -697.4797 -150.8522 -316.7885 139.8448 -257.3965 52.8723 108.0091 55.3498 -585.2377 -496.7526 -145.7493 22.5216 41.1514 -85.0064 0 -742.8214048 3.73E-9 5.11E-5 -4.2921124,3.2191123,1.0730001,-6.0563546,0.3556732,0.2832223 C01 [X(C6H12N2S1)] 1.2716116 1.2012136 -0.6583881 @ -0.000021624 -0.000034519 -0.000043734 0.000001564 -0.000000375 -0.000011048 -0.000148322 0.000064009 -0.000273987 0.000014993 -0.000005944 0.000010104 0.000025801 0.000004461 0.000002056 0.000040787 -0.000037181 0.000066794 -0.000010118 0.000001288 0.000014264 0.000000313 0.000013736 0.000015502 0.000098209 -0.000019625 0.000196358 0.000008323 -0.000001612 0.000001333 0.000002873 -0.000003191 -0.000000968 -0.000007472 -0.000001229 -0.000007085 -0.000003620 0.000002991 -0.000001566 -0.000009764 -0.000003866 -0.000022377 -0.000003141 -0.000009546 0.000008716 -0.000002625 0.000004407 0.000000632 0.000003320 0.000004343 0.000005358 -0.000003055 0.000007978 0.000005536 0.000002481 0.000007952 0.000013210 0.000007144 0.000001788 0.000011625 0.000003933 0.000004135 0.000009277 132.14260000000002 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)/CRV:6.2,7.2,9.1/rA:21S1NN2CCCCCC2HHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s2;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000141351 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.14260000000002 0 1 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)/CRV:6.2,7.2,9.1/rA:21S1NN2CCCCCC2HHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s2;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2674.inp" -scrdir="/scratch/" chk=000141351-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 000141351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000283 0.000061 0.162390 0.034622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.649829e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 483.4879789097 122 276 122 39 39 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 21 21 21 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 0 132.14260000000002 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)/CRV:6.2,7.2,9.1/rA:21S1NN2CCCCCC2HHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s2;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.355798 0.000000 2.841408 4.399849 0.000000 5.223732 1.479762 3.055719 0.000000 5.094019 2.514801 2.486234 1.542658 0.000000 4.272653 3.892063 1.431855 2.573783 1.548952 0.000000 7.633842 1.477034 5.372874 2.471802 3.103945 4.522528 0.000000 6.682014 1.478506 5.222148 2.454766 3.812405 5.003415 2.445009 0.000000 1.636862 5.131615 1.204566 3.872635 3.549049 2.635892 6.276317 5.719107 0.000000 4.361599 2.098824 2.705413 1.106155 2.163935 2.786409 3.396390 2.548219 3.214457 0.000000 5.622287 2.166730 3.401320 1.124172 2.187766 2.803599 2.723560 2.868278 4.256920 1.790445 0.000000 6.124370 2.818414 3.396156 2.195462 1.106761 2.146954 2.841391 4.246529 4.536250 3.093127 2.544865 0.000000 5.032806 2.721725 2.757359 2.169078 1.104842 2.189364 3.447609 3.987527 3.625758 2.511021 3.097647 1.783372 0.000000 4.723933 4.692973 2.073296 3.521826 2.184372 1.108067 5.159837 5.924523 3.154831 3.808916 3.794948 2.433846 2.535481 0.000000 4.756801 4.203680 2.072649 2.814257 2.187807 1.109360 4.665253 5.224617 3.178151 3.129722 2.581055 2.495802 3.103498 1.784249 0.000000 7.712815 2.133068 5.237894 2.743883 2.781538 4.193787 1.103461 3.403381 6.250619 3.771905 3.059112 2.194181 3.080183 4.619511 4.402735 0.000000 8.005856 2.175931 5.697102 2.801029 3.591321 4.794765 1.120954 2.805562 6.628241 3.742710 2.580629 3.253981 4.194953 5.494185 4.673559 1.800721 0.000000 8.445853 2.117255 6.326632 3.416053 4.059791 5.540383 1.104333 2.645008 7.166564 4.205095 3.749209 3.802763 4.202021 6.138571 5.751079 1.780319 1.800170 0.000000 7.600432 2.121526 6.190410 3.404948 4.603059 5.922611 2.671632 1.104733 6.681190 3.567741 3.865899 4.913592 4.626898 6.768353 6.202901 3.650630 3.142854 2.391772 0.000000 7.045241 2.182212 5.578416 2.811755 4.302914 5.328537 2.791209 1.120044 6.086660 2.941019 2.777817 4.662755 4.714504 6.318424 5.320324 3.826767 2.689736 3.075382 1.798280 0.000000 5.950510 2.122985 4.923798 2.678399 3.998462 5.012195 3.398529 1.104307 5.200528 2.295315 3.233887 4.673195 4.036771 5.967032 5.336184 4.232673 3.820853 3.643433 1.786699 1.800150 0.000000 C6H12N2S 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 0 132.14260000000002 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)/CRV:6.2,7.2,9.1/rA:21S1NN2CCCCCC2HHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s2;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 2.5571265 0.4790761 0.4136456 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= 3403 NPrTT= 16514 LenC2= 3149 LenP2D= 10834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.07D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -742.680034395160 -742.696016378920 -0.015981983760 -742.738452688708 -0.042436309788 -742.603883768227 0.134568920481 -742.813248226516 -0.209364458289 -742.820587506899 -0.007339280382 -742.821441025214 -0.000853518316 -742.821521013654 -0.000079988440 -742.821522452032 -0.000001438378 -742.821424663169 0.000097788863 -742.821423882780 0.000000780389 -742.821424827710 -0.000000944929 -742.821424826153 0.000000001557 -742.821424833845 -0.000000007692 -742.821424834046 -0.000000000201 -742.821424834074 -0.000000000029 -742.821424834071 0.000000000003 -742.821424834 17 7.400085758390e+02 -2.714096853628e+03 7.477788740453e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29194254. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29187577. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.90D-15 1.52D-09 XBig12= 2.00D+02 8.35D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.90D-15 1.52D-09 XBig12= 1.55D+02 2.69D+00. 63 vectors produced by pass 2 Test12= 4.90D-15 1.52D-09 XBig12= 8.80D-01 2.18D-01. 63 vectors produced by pass 3 Test12= 4.90D-15 1.52D-09 XBig12= 1.37D-03 8.94D-03. 32 vectors produced by pass 4 Test12= 4.90D-15 1.52D-09 XBig12= 2.15D-07 5.97D-05. 4 vectors produced by pass 5 Test12= 4.90D-15 1.52D-09 XBig12= 7.89D-12 7.14D-07. 1 vectors produced by pass 6 Test12= 4.90D-15 1.52D-09 XBig12= 1.49D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 289 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.075 -25.626 95.076 -2.570 2.169 62.966 218.711 -88.048 179.895 -10.298 10.390 101.506 (Enter /mnt/data/applications/G09/g09/l716.exe) PT475S 2017-07-14T21:05:45.000+02:00 -88.06829 -14.04099 -13.99456 -9.99499 -9.97472 -9.92698 -9.91483 -9.91361 -9.91267 -7.66988 -5.69410 -5.68309 -5.68302 -0.88658 -0.84026 -0.74915 -0.69695 -0.65919 -0.63996 -0.58841 -0.52895 -0.49371 -0.44705 -0.43613 -0.41775 -0.40150 -0.38882 -0.37949 -0.37353 -0.34929 -0.34192 -0.33635 -0.32689 -0.31820 -0.30930 -0.30515 -0.20931 -0.20865 -0.16552 -0.02087 -0.01918 0.03834 0.06228 0.07627 0.09614 0.10105 0.11089 0.11808 0.12550 0.13880 0.14110 0.14513 0.16359 0.16993 0.17976 0.18852 0.19245 0.20273 0.21004 0.22897 0.23508 0.23966 0.25621 0.27047 0.28671 0.29245 0.31744 0.33251 0.34435 0.35559 0.36247 0.36739 0.37567 0.39305 0.41033 0.42218 0.43687 0.47870 0.49404 0.55534 0.58544 0.59213 0.62636 0.69528 0.70878 0.73959 0.78876 0.82229 0.84269 0.84654 0.86965 0.89550 0.92597 0.94083 0.99735 1.01311 1.03996 1.05115 1.06768 1.08397 1.12502 1.13370 1.17345 1.21022 1.25043 1.27156 1.35372 1.37932 1.48632 5.11847 5.11890 5.19090 7.33684 22.38887 22.46832 22.53661 22.58959 22.59335 22.63978 31.46871 31.52278 191.56301 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 S N N C C C C C C H H H H H H H H H H H H 0.101004 -0.083430 0.242301 -0.321834 -0.382639 -0.400245 -0.620971 -0.615774 -0.524912 0.230490 0.169107 0.213385 0.239678 0.244934 0.229535 0.224606 0.186691 0.225581 0.223024 0.188011 0.231457 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S N N C C C C C C 0.101004 -0.083430 0.242301 0.077763 0.070424 0.074224 0.015907 0.026717 -0.524912 0.00000 -1.54203419e+00 9.71938547e-01 4.13884640e-01 1.27075274e+02 -2.56256746e+01 9.50755849e+01 -2.56957965e+00 2.16944272e+00 6.29659048e+01 -8.9360 -4.0328 -0.0027 -0.0015 0.0007 13.2734 22.6814 24.8196 55.5658 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 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 11.7361 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