Gaussian 09 GINC-KIMIK2063 CBGUSER 000078532 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.10300000000001 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,3,2,4,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.2/rA:23N2CCC3CCC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s4;s1s7;s1s8;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-655.inp" -scrdir="/scratch/" chk=000078532.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 000078532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 9 10 3 5 6 11 4 12 13 7 8 14 15 16 17 18 19 9 20 10 21 22 23 1.3519 1.3519 1.5412 1.5308 1.5308 1.097 1.5094 1.0983 1.0985 1.3813 1.3811 1.0944 1.0949 1.0959 1.0961 1.0943 1.095 1.3857 1.084 1.3855 1.084 1.085 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 5 5 6 2 2 2 4 4 12 3 3 7 2 2 2 14 14 15 2 2 2 17 17 18 4 4 9 4 4 10 1 1 7 1 1 8 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 5 6 11 6 11 11 4 12 13 12 13 13 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 9 20 20 10 21 21 7 22 22 8 23 23 116.3673 112.0274 109.7863 107.975 109.6618 108.7776 108.5301 113.847 109.9484 109.1012 109.5502 108.9495 105.068 119.4612 119.4698 121.069 112.7161 110.9995 109.8757 108.8106 106.8879 107.328 109.8333 112.6902 111.2468 106.8338 107.2793 108.7208 117.2392 122.3403 120.4191 117.2436 122.337 120.4183 124.0369 115.173 120.79 124.044 115.1713 120.7847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 10 10 9 9 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 2 2 12 12 13 13 3 3 8 8 3 3 7 7 4 4 20 20 4 4 21 21 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 10 10 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 22 8 23 4 12 13 4 12 13 4 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 7 8 7 8 7 8 9 20 9 20 10 21 10 21 1 22 1 22 1 23 1 23 0.0103 -179.8981 -0.0131 179.9061 -56.2694 -179.6129 65.6557 65.8229 -57.5205 -172.2519 -176.0264 60.6301 -54.1013 69.0627 -53.2894 -171.8447 -53.1007 -175.4528 65.9919 -171.6511 65.9968 -52.5585 170.583 -70.4381 51.9613 -65.9264 53.0525 175.4519 52.777 171.7558 -65.8448 -90.0015 89.9946 33.5584 -146.4455 147.9895 -32.0144 -179.994 -0.4233 0.01 179.5806 179.9915 0.3553 -0.0125 -179.6487 -0.009 179.8945 -179.5884 0.3151 0.0144 -179.9005 179.6579 -0.2569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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= 3741 NPrTT= 18777 LenC2= 3638 LenP2D= 13148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.56D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00325 0.00369 0.00729 0.01663 0.02281 0.02291 0.02299 0.02307 0.02316 0.02324 0.02345 0.03620 0.04380 0.04447 0.04867 0.05383 0.05457 0.05487 0.05571 0.05575 0.08737 0.13045 0.15214 0.15872 0.15999 0.16000 0.16000 0.16000 0.16005 0.16017 0.16019 0.16257 0.16969 0.19007 0.21997 0.22050 0.22740 0.23200 0.25331 0.26685 0.29335 0.29709 0.32743 0.33631 0.33942 0.33964 0.34125 0.34151 0.34243 0.34299 0.34389 0.34615 0.35389 0.35433 0.35526 0.35595 0.43725 0.46032 0.48749 0.49181 0.53529 0.53979 RFO step: Lambda=-9.95830893D-08. 1 2 0.00051943 0.00000018 0.00000033 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D49 D50 D51 D52 D53 2.58396 2.58394 2.96529 2.92210 2.92207 2.09896 2.87137 2.09287 2.09296 2.68327 2.68327 2.08883 2.09112 2.08933 2.08936 2.08879 2.09111 2.66968 2.07086 2.66978 2.07084 2.07172 2.07174 2.03134 1.96032 1.96026 1.83790 1.93817 1.88043 1.88038 2.00698 1.88234 1.88250 1.90859 1.90851 1.87006 2.12465 2.12433 2.03417 1.94030 1.94532 1.92803 1.88518 1.88043 1.88217 1.92804 1.94028 1.94528 1.88056 1.88214 1.88512 2.09217 2.10101 2.08996 2.09208 2.10121 2.08985 2.15826 2.01849 2.10643 2.15832 2.01845 2.10641 0.00347 -3.13423 -0.00378 3.13412 -1.10012 3.04867 1.03430 1.09946 -1.03494 -3.04931 3.14122 1.00682 -1.00755 1.13896 -0.96533 -3.05750 -1.07254 3.10635 1.01418 -3.12795 1.05094 -1.04123 3.05918 -1.13712 0.96705 -1.01247 1.07442 -3.10459 1.04297 3.12986 -1.04915 -1.56736 1.56507 0.55284 -2.59792 2.59548 -0.55528 3.12587 -0.02515 -0.00701 3.12515 -3.12616 0.02506 0.00672 -3.12524 0.00201 3.13952 -3.13021 0.00730 -0.00139 -3.13911 3.13064 -0.00709 -0.00001 -0.00001 0.00014 -0.00005 -0.00005 -0.00004 -0.00006 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00004 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00013 0.00000 0.00002 -0.00004 0.00009 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00003 0.00004 0.00002 0.00004 -0.00001 -0.00004 -0.00006 0.00014 -0.00001 -0.00002 0.00002 -0.00002 -0.00015 -0.00002 -0.00003 0.00005 0.00005 0.00002 -0.00001 0.00004 -0.00006 -0.00004 0.00001 0.00006 0.00002 -0.00007 -0.00005 0.00002 -0.00003 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00052 0.00040 0.00058 0.00055 0.00043 0.00061 0.00052 0.00040 0.00058 0.00028 0.00018 0.00023 0.00023 0.00013 0.00018 0.00033 0.00023 0.00027 -0.00033 -0.00036 -0.00029 -0.00027 -0.00030 -0.00023 -0.00035 -0.00039 -0.00031 -0.00012 -0.00002 -0.00001 0.00009 -0.00018 -0.00008 0.00004 0.00003 -0.00006 -0.00007 -0.00004 -0.00002 0.00006 0.00008 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00042 -0.00020 -0.00019 -0.00010 -0.00031 0.00009 0.00004 -0.00004 -0.00005 -0.00002 -0.00002 0.00014 0.00013 0.00002 0.00002 0.00006 0.00000 0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00009 -0.00019 0.00020 0.00000 0.00005 -0.00019 -0.00002 -0.00011 0.00021 0.00002 0.00011 -0.00007 -0.00005 0.00013 -0.00010 -0.00005 0.00016 0.00005 -0.00001 -0.00006 0.00023 -0.00014 -0.00003 -0.00010 -0.00008 0.00011 -0.00008 0.00003 0.00005 -0.00009 0.00002 0.00007 0.00003 -0.00010 0.00007 0.00004 -0.00011 0.00007 -0.00012 0.00020 0.00022 -0.00009 -0.00058 -0.00071 -0.00077 -0.00036 -0.00050 -0.00056 -0.00047 -0.00060 -0.00066 0.00047 0.00051 0.00050 0.00041 0.00045 0.00045 0.00025 0.00028 0.00028 -0.00067 -0.00073 -0.00071 -0.00056 -0.00062 -0.00060 -0.00042 -0.00048 -0.00046 -0.00052 -0.00027 -0.00052 -0.00027 -0.00025 0.00000 0.00006 -0.00008 -0.00018 -0.00031 0.00004 -0.00014 0.00027 0.00010 0.00010 -0.00023 0.00024 -0.00009 -0.00031 0.00002 -0.00014 0.00019 -0.00001 0.00000 0.00055 -0.00020 -0.00016 -0.00014 -0.00022 0.00007 0.00003 -0.00006 -0.00007 -0.00006 -0.00004 0.00013 0.00012 -0.00002 0.00000 0.00006 -0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00007 -0.00015 0.00019 -0.00004 -0.00001 -0.00005 -0.00003 -0.00013 0.00024 0.00000 -0.00004 -0.00010 -0.00008 0.00018 -0.00005 -0.00003 0.00015 0.00009 -0.00007 -0.00010 0.00025 -0.00008 -0.00001 -0.00016 -0.00013 0.00013 -0.00011 0.00006 0.00005 -0.00012 0.00005 0.00007 0.00001 -0.00011 0.00010 0.00003 -0.00013 0.00010 -0.00011 0.00022 0.00021 -0.00012 -0.00006 -0.00031 -0.00019 0.00019 -0.00007 0.00006 0.00005 -0.00020 -0.00008 0.00075 0.00069 0.00073 0.00065 0.00059 0.00063 0.00057 0.00051 0.00055 -0.00100 -0.00109 -0.00099 -0.00083 -0.00092 -0.00082 -0.00077 -0.00087 -0.00077 -0.00065 -0.00029 -0.00053 -0.00018 -0.00044 -0.00008 0.00010 -0.00005 -0.00023 -0.00038 0.00000 -0.00016 0.00033 0.00018 0.00013 -0.00022 0.00027 -0.00007 -0.00034 0.00001 -0.00018 0.00016 2.58394 2.58394 2.96584 2.92190 2.92190 2.09883 2.87115 2.09294 2.09299 2.68321 2.68320 2.08877 2.09109 2.08947 2.08948 2.08877 2.09112 2.66975 2.07082 2.66983 2.07082 2.07171 2.07174 2.03135 1.96037 1.96019 1.83775 1.93836 1.88039 1.88037 2.00693 1.88231 1.88237 1.90882 1.90851 1.87003 2.12455 2.12425 2.03435 1.94025 1.94529 1.92818 1.88527 1.88036 1.88207 1.92829 1.94020 1.94527 1.88040 1.88201 1.88524 2.09206 2.10107 2.09001 2.09196 2.10126 2.08992 2.15827 2.01837 2.10653 2.15834 2.01833 2.10651 0.00337 -3.13401 -0.00357 3.13400 -1.10017 3.04836 1.03411 1.09965 -1.03500 -3.04925 3.14128 1.00662 -1.00762 1.13972 -0.96463 -3.05677 -1.07189 3.10694 1.01481 -3.12738 1.05146 -1.04068 3.05818 -1.13821 0.96606 -1.01330 1.07350 -3.10542 1.04220 3.12899 -1.04992 -1.56801 1.56478 0.55230 -2.59810 2.59504 -0.55536 3.12598 -0.02520 -0.00724 3.12477 -3.12617 0.02490 0.00705 -3.12507 0.00213 3.13930 -3.12994 0.00723 -0.00172 -3.13910 3.13045 -0.00692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000020 0.001972 0.000519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.362940e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 9 10 3 5 6 11 4 12 13 7 8 14 15 16 17 18 19 9 20 10 21 22 23 1.3674 1.3674 1.5692 1.5463 1.5463 1.1107 1.5195 1.1075 1.1075 1.4199 1.4199 1.1054 1.1066 1.1056 1.1056 1.1053 1.1066 1.4127 1.0959 1.4128 1.0958 1.0963 1.0963 -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 = -0.0001|-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 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 9 3 3 3 5 5 6 2 2 2 4 4 12 3 3 7 2 2 2 14 14 15 2 2 2 17 17 18 4 4 9 4 4 10 1 1 7 1 1 8 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 5 6 11 6 11 11 4 12 13 12 13 13 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 9 20 20 10 21 21 7 22 22 8 23 23 116.3872 112.3183 112.3147 105.3038 111.0489 107.7407 107.738 114.9914 107.8502 107.8593 109.3539 109.3494 107.1467 121.7335 121.7153 116.5493 111.1709 111.4586 110.4678 108.0128 107.7408 107.8402 110.4688 111.17 111.4563 107.7483 107.8385 108.0094 119.8726 120.3791 119.7461 119.8675 120.3904 119.7398 123.6594 115.6508 120.6895 123.6624 115.6489 120.6884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 10 10 9 9 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 2 2 12 12 13 13 3 3 8 8 3 3 7 7 4 4 20 20 4 4 21 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 9 9 10 10 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 22 8 23 4 12 13 4 12 13 4 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 7 8 7 8 7 8 9 20 9 20 10 21 10 21 1 22 1 22 1 23 1 0.199 -179.5781 -0.2169 179.5719 -63.032 174.676 59.261 62.9945 -59.2975 -174.7125 179.9787 57.6867 -57.7283 65.2578 -55.3091 -175.1819 -61.4521 177.981 58.1082 -179.2184 60.2147 -59.6581 175.278 -65.1523 55.4081 -58.0101 61.5596 -177.88 59.7578 179.3276 -60.112 -89.8032 89.6718 31.6752 -148.8498 148.7099 -31.815 179.0994 -1.4412 -0.4014 179.058 -179.116 1.4358 0.3849 -179.0633 0.115 179.8813 -179.3479 0.4184 -0.0794 -179.858 179.3724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 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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 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 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 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S 1.15976 0.83034 0.89350 0.72719 1.12132 0.93338 0.87545 0.28737 -0.12205 0.28348 1.17433 0.81419 0.72961 0.52476 0.88715 0.86297 0.86801 0.13057 -0.00635 0.04839 1.17424 0.81413 0.72264 0.67877 0.86640 0.93421 0.89098 0.07636 0.29003 0.15042 1.17438 0.81396 0.76430 0.32535 0.89811 0.93837 0.76747 -0.10124 -0.22419 0.13511 1.17422 0.81430 0.72617 0.68645 0.92828 0.89071 0.90449 0.22428 0.16305 0.19935 1.17423 0.81430 0.72628 0.68364 0.92763 0.88486 0.91015 0.23390 0.15282 0.20828 1.17431 0.81399 0.75314 0.51643 0.91216 0.94627 0.80016 0.05893 0.15753 0.21058 1.17431 0.81399 0.75329 0.51563 0.91181 0.94601 0.80071 0.05401 0.15964 0.21309 1.17439 0.81413 0.76837 0.48092 0.90717 0.91950 0.77885 0.17609 0.12820 0.21759 1.17439 0.81413 0.76835 0.48071 0.91000 0.91839 0.77720 0.17836 0.12778 0.21619 0.52202 0.25917 0.51773 0.26535 0.51831 0.26498 0.51453 0.25364 0.51658 0.27456 0.51514 0.26522 0.51536 0.26509 0.51525 0.25065 0.51667 0.27410 0.51893 0.23183 0.51889 0.23359 0.52287 0.23472 0.52279 0.23477 3.1625 0.0413 -1.0258 3.3249 -69.1770 -55.2230 -63.0244 -0.0745 1.1159 -0.1655 -6.7022 7.2518 -0.5496 -0.0745 1.1159 -0.1655 17.6682 -0.0203 -5.2743 -18.6878 1.0760 -8.4410 -1.8522 -0.0823 -3.7859 0.4417 -1541.1783 -447.2982 -247.5055 0.7787 23.9286 1.5498 -1.5291 -7.7052 -0.1788 -295.5905 -287.0189 -122.4708 0.1327 -15.1463 0.7899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:5,6,7,8,9,10,3,2,4,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.2/rA:23N2CCC3CCC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s4;s1s7;s1s8;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.247867 0.000000 4.398728 1.569165 0.000000 2.879342 2.604936 1.519465 0.000000 5.359549 1.546307 2.587704 3.160180 0.000000 5.359016 1.546291 2.587637 3.159738 2.549438 0.000000 2.450891 3.471295 2.567986 1.419927 4.220886 3.413831 0.000000 2.450964 3.469917 2.567756 1.419923 3.412174 4.218731 2.415515 0.000000 1.367371 4.706609 3.857353 2.451585 5.177902 4.569529 1.412736 2.758615 0.000000 1.367362 4.705751 3.857215 2.451563 4.568707 5.176209 2.758528 1.412787 2.324069 0.000000 6.272103 1.110724 2.148494 3.502388 2.161357 2.161308 4.378003 4.377152 5.689289 5.688757 0.000000 4.883061 2.180421 1.107498 2.156547 3.519916 2.801166 2.708662 3.412263 4.093951 4.572068 2.428910 0.000000 4.882889 2.180578 1.107548 2.156526 2.801113 3.520015 3.411943 2.708851 4.571793 4.093952 2.429360 1.782266 0.000000 4.570292 2.201694 2.894113 2.895624 1.105359 2.824483 3.836809 2.881518 4.544566 3.805235 3.094956 3.899200 3.237232 0.000000 5.695294 2.206244 2.820175 3.475352 1.106575 3.520841 4.747068 3.455218 5.678183 4.695539 2.517838 3.804075 2.580995 1.789637 0.000000 6.274360 2.192974 3.545655 4.187249 1.105628 2.787051 5.118293 4.469381 6.058614 5.542850 2.498823 4.350196 3.788060 1.785782 1.787895 0.000000 6.272996 2.192982 3.545683 4.186490 2.786289 1.105640 4.470851 5.115245 5.543253 6.055859 2.499447 3.788528 4.350456 3.159858 3.800344 2.566489 0.000000 4.568804 2.201656 2.893147 2.894067 2.825327 1.105340 2.882313 3.833578 3.805223 4.541826 3.094903 3.236178 3.898456 2.650896 3.849660 3.162373 1.785862 0.000000 5.696075 2.206198 2.820806 3.475986 3.520795 1.106570 3.457692 4.746483 4.697383 5.678019 2.517072 2.581795 3.804737 3.849416 4.382009 3.800424 1.787881 1.789580 0.000000 3.425458 3.556209 2.795064 2.188816 4.611224 3.188148 1.095853 3.422604 2.175539 3.853330 4.316639 2.535773 3.766562 4.402568 5.239541 5.397915 4.237924 2.799196 2.895773 0.000000 3.425458 3.553938 2.794879 2.188924 3.184523 4.608140 3.422665 1.095841 3.853401 2.175507 4.315263 3.767185 2.536511 2.796150 2.891486 4.234117 5.393659 4.398571 5.238207 4.352507 0.000000 2.090319 5.533408 4.750544 3.450529 6.101642 5.156280 2.186018 3.854546 1.096308 3.301335 6.490453 4.820432 5.538164 5.467292 6.684297 6.912916 6.087973 4.337892 5.138591 2.516016 4.948816 0.000000 2.090299 5.532154 4.750370 3.450525 5.154715 6.099404 3.854469 2.186063 3.301333 1.096320 6.489666 5.538528 4.820519 4.336957 5.136133 6.086630 6.909327 5.464093 6.683709 4.948755 2.515944 4.172383 0.000000 2.5051554 0.8561839 0.7495168 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= 125 125 125 125 125 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 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= 3741 NPrTT= 18777 LenC2= 3628 LenP2D= 13019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.66D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -404.717122413705 -404.784914541300 -0.067792127595 -404.921574746419 -0.136660205119 -404.921835024722 -0.000260278303 -404.930736786926 -0.008901762204 -404.931308584748 -0.000571797822 -404.931333358744 -0.000024773996 -404.931335903847 -0.000002545103 -404.931296055706 0.000039848142 -404.931296339865 -0.000000284160 -404.931296338375 0.000000001490 -404.931296396060 -0.000000057685 -404.931296398240 -0.000000002181 -404.931296398535 -0.000000000295 -404.931296398562 -0.000000000027 -404.931296398566 -0.000000000005 -404.931296399 16 4.034616658743e+02 -1.974176079476e+03 6.486571910869e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24421142e+00 1.62594258e-02 -4.03589921e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011686007 -0.000199917 0.004999222 -0.008557520 -0.004951165 0.007162458 -0.000855803 0.004905332 -0.010218780 0.044549469 -0.000736819 -0.021764943 0.007580293 0.003711644 0.000085024 0.009880137 -0.003201093 0.003066137 -0.006328422 -0.013119105 0.002889000 -0.006822176 0.013040881 0.002152547 -0.016308203 -0.012763105 0.007723210 -0.016657919 0.012772897 0.007093017 0.005634345 0.000678684 -0.004680441 0.002468238 -0.006473099 -0.001187424 0.001206040 0.006616492 -0.002524991 -0.006327792 -0.001023346 0.001544960 -0.001249147 0.007217872 -0.002452718 0.005654483 0.000847148 0.004180510 0.005555275 -0.001130903 0.004726580 -0.006479596 0.000440261 0.001915412 -0.000305973 -0.006537665 -0.003560788 0.003840571 -0.004959512 -0.002068792 0.003636930 0.005024521 -0.002293025 -0.004127753 -0.007192429 0.001796405 -0.004299472 0.007032424 0.001417419 0.044549469 0.008682866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -404.940906285059 -404.940926324270 -0.000020039211 -404.940839590273 0.000086733997 -404.940839663124 -0.000000072851 -404.940839830971 -0.000000167847 -404.940839849266 -0.000000018296 -404.940839866195 -0.000000016929 -404.940839866694 -0.000000000498 -404.940839866719 -0.000000000025 -404.940839866719 0.000000000000 -404.940839867 10 4.027739388844e+02 -1.951674863716e+03 6.378300619714e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -13.994366 -9.933301 -9.933293 -9.930760 -9.912854 -9.912835 -9.912756 -9.906135 -9.884380 -9.884362 -0.859590 -0.756663 -0.713829 -0.689188 -0.632485 -0.616422 -0.568331 -0.551631 -0.504689 -0.446207 -0.439368 -0.420973 -0.414086 -0.386576 -0.384339 -0.378039 -0.348818 -0.342378 -0.338078 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S 1.15981 0.83031 0.89493 0.74415 1.11478 0.92515 0.86855 0.29167 -0.10936 0.28768 1.17439 0.81420 0.72746 0.54535 0.87315 0.85581 0.86118 0.12009 0.00763 0.05070 1.17428 0.81416 0.72175 0.69018 0.85397 0.93187 0.88464 0.07820 0.26953 0.15320 1.17446 0.81402 0.76319 0.37000 0.88791 0.91814 0.75452 -0.10481 -0.21600 0.14142 1.17426 0.81434 0.72462 0.69430 0.92303 0.88015 0.90049 0.23057 0.15946 0.19935 1.17426 0.81434 0.72461 0.69432 0.92300 0.87924 0.90146 0.23101 0.15714 0.20110 1.17438 0.81403 0.75284 0.54782 0.89842 0.93162 0.78801 0.05866 0.15040 0.22355 1.17438 0.81403 0.75284 0.54779 0.89781 0.93258 0.78765 0.05236 0.15837 0.22171 1.17444 0.81417 0.76811 0.49588 0.89374 0.91193 0.77258 0.17167 0.11690 0.21956 1.17444 0.81417 0.76810 0.49594 0.89658 0.90829 0.77335 0.17335 0.11469 0.22018 0.51701 0.27837 0.51303 0.27473 0.51300 0.27471 0.51049 0.25922 0.51152 0.28272 0.51083 0.27395 0.51082 0.27399 0.51049 0.25922 0.51151 0.28271 0.51433 0.25319 0.51434 0.25315 0.51669 0.24634 0.51669 0.24635 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 N C C C C C C C C C H H H H H H H H H H H H H -0.007662 -0.029965 -0.571769 0.497163 -0.700548 -0.700467 -0.339740 -0.339511 -0.338982 -0.339082 0.204618 0.212237 0.212288 0.230291 0.205762 0.215215 0.215186 0.230285 0.205775 0.232477 0.232509 0.236965 0.236957 0.00000 1.27039063e+00 2.56854875e-02 -4.12547254e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2290 0.0653 -1.0486 3.3956 -69.4437 -55.1704 -63.4582 -0.2735 0.9705 0.1218 -6.7529 7.5203 -0.7674 -0.2735 0.9705 0.1218 23.4525 0.5740 -5.1516 -18.2140 1.6541 -7.9706 0.3972 0.5065 -3.8289 -0.2867 -1665.4671 -459.0032 -252.1671 -12.8589 23.6134 -6.9903 -1.7345 -11.1318 -1.5854 -310.1715 -305.0159 -125.5427 1.0003 -17.6411 -3.3260 0 -404.9408399 7.064E-9 3.671E-5 -5.0206296,5.5911925,-0.570563,-0.2033068,0.7215426,0.0905343 C01 [X(C9H13N1)] 1.2703906 0.0256855 -0.4125473 @ -0.000011854 -0.000005475 -0.000026768 0.000064178 0.000020765 0.000155119 -0.000149870 -0.000023987 -0.000076050 -0.000003064 0.000016697 0.000045688 -0.000027989 -0.000038040 -0.000050234 -0.000022775 0.000038120 -0.000056870 0.000058585 -0.000009499 -0.000043171 0.000044111 0.000003947 -0.000056717 -0.000007008 0.000013273 0.000011705 0.000008104 -0.000009653 0.000010128 -0.000026667 0.000000077 0.000040753 0.000020597 -0.000014006 -0.000013770 0.000007893 0.000005803 0.000003814 0.000009022 -0.000012660 -0.000003046 0.000005431 -0.000007720 0.000010480 0.000024689 0.000019191 0.000038731 0.000016824 -0.000024005 0.000042618 0.000004479 0.000021940 0.000012118 0.000010777 -0.000000880 0.000006849 -0.000005517 0.000008674 -0.000009703 0.000003712 -0.000003208 -0.000006064 -0.000011905 0.000012130 -0.000017298 -0.000011751 -0.000011483 -0.000018311 122.10300000000001 AuxInfo=1/0/N:5,6,7,8,9,10,3,2,4,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.2/rA:23N2CCC3CCC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s4;s1s7;s1s8;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000078532 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,3,2,4,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.2/rA:23N2CCC3CCC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s4;s1s7;s1s8;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21655.inp" -scrdir="/scratch/" chk=000078532-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000157 0.000034 0.003842 0.001530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.877520e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 506.1300072036 126 292 126 37 37 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 0 122.10300000000001 AuxInfo=1/0/N:5,6,7,8,9,10,3,2,4,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.2/rA:23N2CCC3CCC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s4;s1s7;s1s8;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.247867 0.000000 4.398729 1.569165 0.000000 2.879342 2.604936 1.519465 0.000000 5.359549 1.546306 2.587703 3.160180 0.000000 5.359016 1.546292 2.587637 3.159738 2.549437 0.000000 2.450891 3.471296 2.567986 1.419926 4.220886 3.413832 0.000000 2.450965 3.469917 2.567757 1.419924 3.412173 4.218731 2.415515 0.000000 1.367370 4.706609 3.857354 2.451585 5.177902 4.569529 1.412736 2.758616 0.000000 1.367363 4.705751 3.857215 2.451564 4.568707 5.176209 2.758528 1.412787 2.324069 0.000000 6.272103 1.110724 2.148493 3.502387 2.161356 2.161308 4.378003 4.377152 5.689289 5.688757 0.000000 4.883061 2.180421 1.107499 2.156547 3.519915 2.801166 2.708662 3.412264 4.093952 4.572068 2.428909 0.000000 4.882890 2.180578 1.107548 2.156526 2.801112 3.520015 3.411943 2.708851 4.571793 4.093952 2.429359 1.782267 0.000000 4.570292 2.201694 2.894113 2.895624 1.105359 2.824484 3.836809 2.881517 4.544567 3.805235 3.094956 3.899200 3.237232 0.000000 5.695293 2.206244 2.820175 3.475352 1.106574 3.520841 4.747068 3.455217 5.678183 4.695539 2.517838 3.804075 2.580994 1.789636 0.000000 6.274360 2.192974 3.545655 4.187250 1.105629 2.787051 5.118293 4.469381 6.058614 5.542850 2.498824 4.350196 3.788060 1.785783 1.787895 0.000000 6.272995 2.192982 3.545684 4.186490 2.786289 1.105640 4.470851 5.115244 5.543254 6.055858 2.499448 3.788528 4.350457 3.159858 3.800344 2.566489 0.000000 4.568804 2.201656 2.893147 2.894067 2.825327 1.105340 2.882313 3.833578 3.805223 4.541826 3.094903 3.236177 3.898455 2.650896 3.849660 3.162373 1.785862 0.000000 5.696075 2.206199 2.820806 3.475986 3.520795 1.106570 3.457692 4.746484 4.697384 5.678019 2.517072 2.581795 3.804737 3.849417 4.382009 3.800425 1.787882 1.789580 0.000000 3.425458 3.556210 2.795065 2.188816 4.611224 3.188148 1.095854 3.422605 2.175539 3.853331 4.316639 2.535773 3.766563 4.402568 5.239541 5.397916 4.237924 2.799195 2.895773 0.000000 3.425459 3.553937 2.794879 2.188924 3.184522 4.608140 3.422665 1.095841 3.853401 2.175507 4.315263 3.767185 2.536510 2.796149 2.891485 4.234117 5.393658 4.398571 5.238207 4.352507 0.000000 2.090319 5.533408 4.750545 3.450529 6.101641 5.156280 2.186019 3.854546 1.096308 3.301335 6.490452 4.820432 5.538164 5.467292 6.684297 6.912916 6.087973 4.337892 5.138592 2.516015 4.948816 0.000000 2.090300 5.532154 4.750371 3.450525 5.154715 6.099404 3.854469 2.186063 3.301334 1.096320 6.489666 5.538528 4.820519 4.336957 5.136133 6.086631 6.909328 5.464094 6.683710 4.948756 2.515944 4.172383 0.000000 C9H13N 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 0 122.10300000000001 AuxInfo=1/0/N:5,6,7,8,9,10,3,2,4,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.2/rA:23N2CCC3CCC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s4;s1s7;s1s8;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5051552 0.8561838 0.7495168 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= 3741 NPrTT= 18777 LenC2= 3628 LenP2D= 13019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.66D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -404.746191624289 -404.809145373718 -0.062953749429 -404.933798573297 -0.124653199580 -404.932951787098 0.000846786199 -404.940051900727 -0.007100113629 -404.940910500743 -0.000858600015 -404.940947153443 -0.000036652700 -404.940949637466 -0.000002484024 -404.940824762081 0.000124875385 -404.940824978617 -0.000000216535 -404.940824978041 0.000000000576 -404.940825025139 -0.000000047098 -404.940825027588 -0.000000002449 -404.940825027955 -0.000000000367 -404.940825027978 -0.000000000023 -404.940825027975 0.000000000003 -404.940825028 16 4.027739915695e+02 -1.951674847239e+03 6.378300234377e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33093125. 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= 8001 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= 4.57D-15 1.39D-09 XBig12= 1.77D+02 8.30D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.57D-15 1.39D-09 XBig12= 5.85D+01 1.58D+00. 69 vectors produced by pass 2 Test12= 4.57D-15 1.39D-09 XBig12= 4.46D-01 9.34D-02. 69 vectors produced by pass 3 Test12= 4.57D-15 1.39D-09 XBig12= 3.75D-04 2.54D-03. 36 vectors produced by pass 4 Test12= 4.57D-15 1.39D-09 XBig12= 4.22D-08 2.78D-05. 3 vectors produced by pass 5 Test12= 4.57D-15 1.39D-09 XBig12= 1.44D-12 1.55D-07. 1 vectors produced by pass 6 Test12= 4.57D-15 1.39D-09 XBig12= 4.66D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 316 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.865 -0.008 105.167 -11.764 -0.008 70.703 202.464 -0.016 203.219 -38.766 -0.027 117.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT734.400S 2017-06-13T09:47:43.000+02:00 -13.99437 -9.93330 -9.93330 -9.93076 -9.91286 -9.91284 -9.91275 -9.90613 -9.88438 -9.88436 -0.85959 -0.75666 -0.71383 -0.68919 -0.63249 -0.61642 -0.56833 -0.55163 -0.50469 -0.44621 -0.43937 -0.42097 -0.41408 -0.38658 -0.38434 -0.37804 -0.34882 -0.34238 -0.33808 -0.33061 -0.30878 -0.30030 -0.29074 -0.28362 -0.24355 -0.23770 -0.19827 -0.05801 -0.04778 0.07061 0.08439 0.09503 0.10797 0.12188 0.12461 0.13297 0.13924 0.14153 0.14707 0.14773 0.15065 0.16232 0.17999 0.18192 0.18684 0.20509 0.21042 0.22112 0.22834 0.26768 0.26995 0.27145 0.28875 0.29017 0.29936 0.30775 0.33201 0.33384 0.33563 0.33936 0.34849 0.36167 0.36934 0.38081 0.38243 0.40821 0.42010 0.43516 0.44396 0.47272 0.47852 0.48949 0.51269 0.55649 0.55922 0.58274 0.59438 0.63964 0.64153 0.64222 0.68211 0.69503 0.73592 0.84575 0.85515 0.88588 0.92104 0.93450 0.95259 0.98970 1.00367 1.01258 1.04084 1.06664 1.11043 1.12249 1.13367 1.15361 1.15596 1.18556 1.26039 1.26599 1.32021 1.36632 1.38124 1.48954 22.33416 22.50754 22.50900 22.56856 22.62540 22.65111 22.66136 22.66848 22.72427 31.51253 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 N C C C C C C C C C H H H H H H H H H H H H H -0.007648 -0.029981 -0.571750 0.497256 -0.700557 -0.700447 -0.339765 -0.339551 -0.338991 -0.339079 0.204615 0.212230 0.212270 0.230286 0.205758 0.215220 0.215182 0.230280 0.205769 0.232481 0.232506 0.236965 0.236953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.007648 0.174634 -0.147250 0.497256 -0.049293 -0.049217 -0.107284 -0.107046 -0.102026 -0.102126 0.00000 -1.26373626e+00 -6.83600528e-04 4.33277068e-01 1.17864993e+02 -8.29017696e-03 1.05167082e+02 -1.17639821e+01 -7.81984849e-03 7.07031209e+01 -15.9810 -13.5587 -0.0006 -0.0002 0.0006 11.0256 47.0554 92.8151 94.8698 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.6318 92.7345 94.7704 215.7737 239.3807 247.9183 273.6923 362.4226 372.0945 384.9925 440.5283 489.8159 618.6391 663.7978 737.5631 764.4482 816.1312 835.6641 882.5224 889.4662 922.8875 952.0356 961.0877 962.3216 968.9068 974.6391 1061.4145 1062.8114 1088.7063 1104.0463 1179.5307 1217.4564 1219.5702 1227.0756 1262.3360 1308.7332 1327.0786 1340.6578 1346.8259 1380.8091 1397.4986 1404.5948 1466.2673 1466.2959 1467.8399 1473.7037 1485.0025 1488.3531 1553.6198 1587.8815 2962.6813 2972.1526 2974.6691 2984.4892 3037.5008 3065.7897 3070.2106 3071.7279 3077.8107 3122.7360 3123.7575 3145.1619 3151.8495 3.0351 2.6716 4.3496 1.0712 3.0632 1.1711 3.2074 2.1421 2.4477 1.7524 3.0993 4.2223 3.0139 6.8050 4.0385 2.6627 2.5954 1.7181 1.5191 1.2517 1.2050 1.8044 6.5268 1.5299 1.5108 1.4831 1.7385 2.2079 1.4830 1.4448 2.0429 1.4764 1.3301 2.1075 1.4654 4.2330 1.6106 1.3288 1.3814 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