Gaussian 09 GINC-KIMIK2026 CBGUSER 000087542 EM64L-G09RevD.01 15-Jun-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 201.16276099999993 0 1 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,3,2,1/CRV:5.3,7.1,9.4,10.1/rA:23SS1P4OO1NCCC3CCHHHHHHHHHHHH/rB:;s1s2;s3;;;s1;s3;s5s6s7;s4;s6;s7;s7;s8;s8;s8;s6;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12883.inp" -scrdir="/scratch/" chk=000087542.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 31 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 0 1 0 0 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 3 7 3 4 8 10 9 9 11 17 9 12 13 14 15 16 18 19 20 21 22 23 2.1212 1.8041 1.9572 1.6306 1.8137 1.4162 1.2299 1.3852 1.4454 1.0154 1.5106 1.0931 1.0941 1.0939 1.0936 1.0941 1.0931 1.0909 1.0928 1.0927 1.0927 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 9 9 11 1 1 1 9 9 12 3 3 3 14 14 15 5 5 6 4 4 4 18 18 19 6 6 6 21 21 22 1 3 3 3 3 3 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 2 4 8 4 8 8 10 11 17 17 9 12 13 12 13 13 14 15 16 15 16 16 6 7 7 18 19 20 19 20 20 21 22 23 22 23 23 105.3408 118.0857 108.8135 104.7999 110.9196 111.3159 101.4771 122.0433 123.1573 119.5907 117.2413 108.9295 109.5709 109.6922 112.1826 108.4125 108.0214 110.3408 110.8928 110.2396 108.4149 108.6596 108.2232 125.3403 121.7143 112.941 108.9508 112.4155 108.6036 109.152 108.6788 108.9716 111.1635 108.1962 108.2525 109.8013 109.9169 109.4664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 3 1 2 8 1 1 1 2 2 2 4 4 4 3 3 3 11 11 17 17 9 9 9 17 17 17 1 1 12 12 13 13 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 7 7 7 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 2 4 8 9 12 13 10 10 10 14 15 16 14 15 16 14 15 16 18 19 20 5 7 5 7 21 22 23 21 22 23 5 6 5 6 5 6 -55.4445 72.0987 -179.9967 -59.9975 63.0642 -178.5131 50.1486 -178.3458 -60.0051 -172.3814 -52.2406 67.5942 58.8777 179.0185 -61.1467 -59.1776 60.9633 -179.2019 92.8456 -28.2765 -148.934 0.0074 -179.2325 -178.7692 1.9909 14.884 -105.7558 135.703 -166.3125 73.0476 -45.4935 -58.2978 120.9733 -179.782 -0.5109 61.0178 -119.711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 24574 LenC2= 4866 LenP2D= 15094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.97D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00243 0.00299 0.00652 0.01059 0.01151 0.02022 0.02473 0.03818 0.03989 0.06128 0.06396 0.06898 0.07484 0.07714 0.07829 0.07921 0.09269 0.10132 0.10776 0.11668 0.13379 0.14637 0.15640 0.15742 0.15989 0.16005 0.16011 0.16029 0.16205 0.16333 0.16387 0.16603 0.17889 0.20184 0.21463 0.22180 0.22691 0.24651 0.25059 0.25794 0.26208 0.27464 0.32614 0.34352 0.34368 0.34382 0.34435 0.34469 0.34493 0.34510 0.34554 0.34634 0.34766 0.35167 0.37431 0.39611 0.44185 0.44423 0.46035 0.49107 0.79046 0.89663 RFO step: Lambda=-4.98745061D-08. 1 2 3 0.00262489 0.00000588 0.00000000 0.00000427 0.00000167 0.00000167 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 4.36679 3.59918 3.92821 3.31732 3.52154 2.79806 2.39968 2.60830 2.77163 1.94636 2.89711 2.08763 2.08027 2.08124 2.08286 2.07944 2.09229 2.08715 2.07912 2.08196 2.08873 2.08950 1.70543 2.02035 1.87136 1.78157 1.91017 2.02923 1.83557 2.09144 2.13335 2.07308 2.07171 1.96004 1.86807 1.80690 1.98131 1.91014 1.92938 1.88652 1.92248 1.89777 1.92340 1.91882 1.91450 2.16630 2.12759 1.98928 1.94993 1.93507 1.81942 1.91902 1.91314 1.92516 1.88392 1.93793 1.93160 1.90221 1.90879 1.89902 -0.47374 1.66336 -2.69520 -1.40658 0.77901 2.81795 0.60475 2.80896 -1.28227 -2.99638 -0.89406 1.20435 1.07107 -3.10980 -1.01139 -1.04475 1.05757 -3.12721 1.10014 -1.04707 -3.11845 0.04563 -3.08808 3.07804 -0.05566 -0.03039 -2.11436 2.05789 -3.06289 1.13633 -0.97461 -1.46127 1.67264 2.69980 -0.44948 0.53518 -2.61410 0.00000 -0.00002 0.00004 0.00000 0.00003 -0.00005 0.00003 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00011 0.00012 0.00007 -0.00024 0.00008 0.00008 0.00009 -0.00002 -0.00003 0.00000 -0.00023 0.00000 -0.00003 -0.00004 0.00001 -0.00002 -0.00008 -0.00007 -0.00002 -0.00004 -0.00006 0.00006 -0.00001 0.00021 0.00021 -0.00031 -0.00009 0.00012 -0.00016 0.00067 0.00000 -0.00002 0.00009 -0.00001 -0.00019 0.00003 0.00015 0.00003 -0.00003 0.00007 -0.00034 0.00003 -0.00003 0.00004 0.00022 -0.00010 -0.00006 0.00016 -0.00018 0.00019 -0.00015 -0.00005 0.00015 0.00005 -0.00011 -0.00018 0.00030 0.00035 -0.00026 -0.00010 -0.00003 0.00015 -0.00008 0.00023 0.00027 0.00018 -0.00396 -0.00362 -0.00363 -0.00248 -0.00267 -0.00258 -0.00258 -0.00277 -0.00268 -0.00242 -0.00261 -0.00253 0.00300 0.00306 0.00300 -0.00075 -0.00082 -0.00028 -0.00035 -0.00407 -0.00433 -0.00428 -0.00453 -0.00479 -0.00474 0.00089 0.00096 0.00104 0.00111 0.00095 0.00102 -0.00005 -0.00006 0.00004 0.00003 0.00002 -0.00012 -0.00001 0.00005 0.00000 0.00002 0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 0.00006 0.00004 0.00001 0.00003 0.00001 0.00000 -0.00006 -0.00019 0.00006 0.00010 0.00020 -0.00004 -0.00013 0.00004 -0.00005 0.00001 0.00004 0.00003 0.00008 0.00002 -0.00010 0.00002 -0.00003 -0.00005 -0.00004 0.00008 -0.00001 0.00006 -0.00005 0.00005 0.00002 -0.00007 -0.00001 0.00004 0.00009 -0.00008 -0.00004 0.00002 0.00007 -0.00006 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00017 0.00008 -0.00022 -0.00027 -0.00026 -0.00067 -0.00074 -0.00075 -0.00040 -0.00046 -0.00049 -0.00021 -0.00027 -0.00030 -0.00034 -0.00040 -0.00043 0.00053 0.00062 0.00053 0.00017 0.00016 0.00022 0.00021 -0.00020 -0.00018 -0.00015 -0.00026 -0.00023 -0.00020 -0.00049 -0.00048 -0.00053 -0.00052 -0.00044 -0.00043 0.00007 0.00007 0.00010 -0.00021 0.00011 -0.00004 0.00009 0.00004 -0.00003 0.00002 -0.00018 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00006 0.00006 -0.00007 0.00001 0.00027 -0.00021 0.00011 0.00008 -0.00029 0.00071 -0.00006 -0.00002 0.00012 0.00002 -0.00011 0.00005 0.00005 0.00005 -0.00005 0.00002 -0.00038 0.00011 -0.00003 0.00010 0.00018 -0.00005 -0.00003 0.00009 -0.00020 0.00023 -0.00006 -0.00013 0.00011 0.00006 -0.00004 -0.00024 0.00033 0.00033 -0.00026 -0.00011 -0.00004 0.00032 0.00000 0.00001 0.00000 -0.00008 -0.00463 -0.00436 -0.00438 -0.00288 -0.00313 -0.00308 -0.00279 -0.00304 -0.00299 -0.00276 -0.00302 -0.00296 0.00354 0.00368 0.00353 -0.00058 -0.00066 -0.00006 -0.00013 -0.00427 -0.00451 -0.00443 -0.00479 -0.00502 -0.00494 0.00041 0.00048 0.00051 0.00059 0.00051 0.00059 4.36686 3.59925 3.92831 3.31711 3.52164 2.79803 2.39976 2.60833 2.77160 1.94638 2.89693 2.08764 2.08025 2.08121 2.08287 2.07943 2.09227 2.08712 2.07911 2.08195 2.08868 2.08956 1.70536 2.02036 1.87163 1.78136 1.91027 2.02931 1.83528 2.09215 2.13329 2.07306 2.07184 1.96005 1.86796 1.80696 1.98136 1.91019 1.92933 1.88654 1.92211 1.89788 1.92336 1.91893 1.91468 2.16624 2.12755 1.98936 1.94973 1.93530 1.81936 1.91890 1.91325 1.92522 1.88388 1.93769 1.93193 1.90254 1.90852 1.89891 -0.47378 1.66368 -2.69520 -1.40657 0.77901 2.81786 0.60012 2.80460 -1.28666 -2.99926 -0.89720 1.20127 1.06828 -3.11285 -1.01438 -1.04751 1.05455 -3.13017 1.10368 -1.04339 -3.11492 0.04505 -3.08873 3.07799 -0.05579 -0.03466 -2.11886 2.05346 -3.06767 1.13131 -0.97955 -1.46086 1.67312 2.70031 -0.44890 0.53569 -2.61352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000014 0.008024 0.002625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.976622e-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 R21 R22 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 3 7 3 4 8 10 9 9 11 17 9 12 13 14 15 16 18 19 20 21 22 23 2.3108 1.9046 2.0787 1.7555 1.8635 1.4807 1.2699 1.3803 1.4667 1.03 1.5331 1.1047 1.1008 1.1013 1.1022 1.1004 1.1072 1.1045 1.1002 1.1017 1.1053 1.1057 -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 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 3 1 1 1 2 2 4 3 9 9 11 1 1 1 9 9 12 3 3 3 14 14 15 5 5 6 4 4 4 18 18 19 6 6 6 21 21 22 1 3 3 3 3 3 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 2 4 8 4 8 8 10 11 17 17 9 12 13 12 13 13 14 15 16 15 16 16 6 7 7 18 19 20 19 20 20 21 22 23 22 23 23 97.7139 115.7575 107.2209 102.0764 109.4444 116.2663 105.1705 119.8309 122.232 118.7788 118.7004 112.302 107.0328 103.5279 113.5207 109.4432 110.5452 108.0894 110.1503 108.7342 110.2026 109.9404 109.6926 124.1197 121.9017 113.9771 111.7228 110.8715 104.245 109.952 109.615 110.3033 107.9408 111.0354 110.6728 108.9885 109.3653 108.8058 -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 7 7 7 3 3 3 1 2 8 1 1 1 2 2 2 4 4 4 3 3 3 11 11 17 17 9 9 9 17 17 17 1 1 12 12 13 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 3 3 3 7 7 7 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 2 4 8 9 12 13 10 10 10 14 15 16 14 15 16 14 15 16 18 19 20 5 7 5 7 21 22 23 21 22 23 5 6 5 6 5 -27.1432 95.3036 -154.4236 -80.5913 44.634 161.4564 34.6496 160.9415 -73.4689 -171.68 -51.2261 69.0039 61.3677 -178.1785 -57.9485 -59.8596 60.5942 -179.1757 63.0336 -59.9927 -178.6741 2.6143 -176.9338 176.359 -3.1891 -1.741 -121.1436 117.9086 -175.4904 65.1069 -55.8408 -83.7243 95.835 154.6873 -25.7534 30.6637 -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 0 201.16276099999993 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,3,2,1/CRV:5.3,7.1,9.4,10.1/rA:23SS1P4OO1NCCC3CCHHHHHHHHHHHH/rB:;s1s2;s3;;;s1;s3;s5s6s7;s4;s6;s7;s7;s8;s8;s8;s6;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.498441 0.000000 2.121169 1.957213 0.000000 3.064153 2.961179 1.630599 0.000000 3.106643 5.089702 3.871898 3.352211 0.000000 3.705042 4.029622 3.779895 3.483172 2.324282 0.000000 1.804056 3.871709 3.127100 3.676897 2.397533 2.414955 0.000000 3.123180 3.114623 1.813684 2.669307 5.239669 5.551004 4.645141 0.000000 2.702751 4.226086 3.384635 3.216416 1.229918 1.385173 1.510647 5.005657 0.000000 3.432803 4.320024 2.667409 1.416245 3.179538 4.145856 4.180482 3.160748 3.557470 0.000000 4.936798 4.917428 4.700305 3.937716 2.894544 1.445413 3.795894 6.381774 2.489585 4.436444 0.000000 2.402186 3.436957 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0.20939 0.21092 0.63557 0.80333 0.68916 0.42818 0.81091 0.63878 0.74108 1.22731 0.97768 1.01010 1.06218 0.94977 1.80494 1.80097 1.79032 0.21088 0.21097 0.21284 0.76834 0.72684 0.59342 0.91921 0.75985 0.45864 0.74227 1.22726 0.95425 1.02604 0.99572 0.60255 1.83204 1.82955 1.83312 0.16451 0.16542 0.16171 0.59519 0.55792 0.63977 0.43590 0.38625 0.43972 1.13225 0.85955 0.92516 0.93142 1.29570 1.03193 1.14740 0.49611 0.23722 0.37942 1.13244 0.85924 0.96879 0.84846 1.10976 1.13207 1.16670 0.38528 0.29408 0.34186 1.15916 0.83119 0.82941 0.67903 1.12424 1.00484 0.98513 0.39241 0.19903 0.14050 1.17419 0.81414 0.71985 0.80964 0.82136 0.92331 0.96930 0.11776 0.15446 0.29021 1.17412 0.81434 0.71655 0.78716 0.87755 0.95205 0.95046 0.14605 0.23563 0.21016 1.17449 0.81418 0.78775 0.18907 0.78719 0.87790 0.84407 0.14091 0.06176 0.02553 1.17427 0.81437 0.75016 0.65219 0.98571 0.85627 0.82795 0.20482 0.11672 0.11446 1.17420 0.81442 0.73579 0.68234 0.91200 0.86357 0.93947 0.15517 0.13876 0.18993 0.51165 0.20309 0.50405 0.18468 0.50003 0.20018 0.50682 0.23131 0.50251 0.20970 0.49666 0.18707 0.51951 0.25793 0.51426 0.24318 0.51449 0.23047 0.50840 0.22748 0.51639 0.25288 0.51488 0.24566 -0.6460 0.3216 0.5954 0.9355 -79.5887 -85.4864 -97.6814 9.9097 12.9300 -2.2450 7.9968 2.0991 -10.0959 9.9097 12.9300 -2.2450 -78.4676 62.0473 21.5566 -43.9276 21.7175 1.7445 -48.1341 18.3111 14.7890 4.6251 -1762.4807 -750.0927 -855.3986 88.0502 90.9729 95.3605 -16.5241 64.3261 -28.3092 -433.7672 -466.0345 -269.6782 -29.6441 18.9468 50.7582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.16276099999993 AuxInfo=1/0/N:11,7,9,6,5,1;10,8,4,3,2/CRV:3.3,5.1,6.1;5.1/rA:23S1S1POO1NCCC3CCHHHHHHHHHHHH/rB:;s2;s3;;;s1;s3;s5s6s7;s4;s6;s7;s7;s8;s8;s8;s6;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.719647 0.000000 2.310806 2.078721 0.000000 3.289884 3.135633 1.755450 0.000000 3.524048 5.341450 4.761605 4.752911 0.000000 3.616845 3.512006 3.617574 3.572616 2.341773 0.000000 1.904606 3.580221 3.185728 4.059943 2.453669 2.444429 0.000000 3.257971 3.349979 1.863517 2.875145 6.367508 5.471055 4.671975 0.000000 2.862520 4.095743 3.743571 3.963174 1.269854 1.380251 1.533084 5.456540 0.000000 3.456135 4.515468 2.803559 1.480672 4.683990 4.184019 4.505511 3.528242 4.256504 0.000000 4.876122 4.587295 4.701106 4.149374 2.881499 1.466684 3.838143 6.524225 2.493125 4.582094 0.000000 2.465885 2.844260 3.059454 4.192154 3.340469 2.596316 1.104727 4.550826 2.218685 4.959312 4.055642 0.000000 2.412518 4.551803 4.141078 5.073201 2.631061 3.314220 1.100830 5.430801 2.164654 5.361556 4.609896 1.812686 0.000000 4.256062 3.531108 2.441349 3.047436 7.129513 5.972694 5.525313 1.101346 6.173717 3.839432 6.891021 5.306827 6.367935 0.000000 3.268475 4.290295 2.470356 3.086054 6.419595 5.867334 4.965171 1.102201 5.685274 3.247268 6.858655 5.074190 5.630659 1.807272 0.000000 3.434637 3.512682 2.449649 3.827542 6.756517 5.922591 4.766348 1.100395 5.803006 4.520699 7.116631 4.517005 5.389588 1.802903 1.800866 0.000000 3.580795 2.548333 3.071571 3.271121 3.242559 1.029970 2.549021 4.922379 2.082006 4.216281 2.159377 2.294294 3.545808 5.335151 5.485460 5.319301 0.000000 3.684020 5.019623 3.097493 2.152162 5.497060 5.155493 5.092549 3.197583 5.089251 1.107195 5.663406 5.541681 5.863417 3.500621 2.624474 4.199729 5.120789 0.000000 2.947128 4.755347 3.059474 2.139515 3.759023 3.740365 3.879170 4.021541 3.528468 1.104474 4.189616 4.538342 4.617603 4.562551 3.695903 4.870970 3.998508 1.811162 0.000000 4.487505 5.144068 3.686735 2.050512 5.146695 4.548933 5.327892 4.427353 4.820935 1.100221 4.602571 5.768138 6.210372 4.539746 4.180291 5.470210 4.644538 1.803950 1.809324 0.000000 5.082700 5.483255 5.317272 4.705493 2.404436 2.088171 4.060328 7.093536 2.545233 4.818840 1.101726 4.521886 4.648002 7.552844 7.285786 7.697839 3.015946 5.879120 4.225751 4.808940 0.000000 5.735569 4.939515 5.451284 5.014992 3.642956 2.129948 4.477500 7.295905 3.229741 5.599707 1.105311 4.502821 5.189169 7.604126 7.736995 7.823820 2.579976 6.680599 5.271209 5.583561 1.796656 0.000000 5.105063 4.562303 4.539888 3.626466 3.632188 2.125751 4.431528 6.264790 3.207608 4.048252 1.105717 4.624841 5.320858 6.489741 6.573935 6.987883 2.523322 5.151858 3.872555 3.864820 1.801193 1.797854 0.000000 0.8817577 0.5099816 0.4852979 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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 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 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= 5253 NPrTT= 24574 LenC2= 4819 LenP2D= 14797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.65D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1539.16965610057 -1538.59854870645 0.571107394117 -1539.25777089663 -0.659222190182 -1539.37778164204 -0.120010745411 -1539.49017639185 -0.112394749804 -1539.52747385390 -0.037297462048 -1539.52986144168 -0.002387587782 -1539.53019963508 -0.000338193401 -1539.53022168161 -0.000022046527 -1539.53022449502 -0.000002813419 -1539.53022513724 -0.000000642211 -1539.53059506365 -0.000369926413 -1539.53059537882 -0.000000315169 -1539.53059513974 0.000000239078 -1539.53059548373 -0.000000343994 -1539.53059548937 -0.000000005633 -1539.53059549042 -0.000000001050 -1539.53059549046 -0.000000000043 -1539.53059549046 0.000000000002 -1539.53059549 19 1.535682403658e+03 -5.697553205783e+03 1.595589059175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54151442e-01 1.26530187e-01 2.34235537e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 15 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.017288544 -0.018595834 0.060928426 -0.006346272 -0.029109775 -0.048262519 0.032930382 -0.013656260 -0.011045859 -0.030957906 0.034750198 -0.026796679 -0.010348904 0.041790463 0.029248408 0.004633544 -0.002636800 0.014933466 -0.016379981 -0.008780388 -0.016680591 0.015631871 -0.003487555 0.019956974 -0.005186694 -0.029277018 -0.038781883 -0.000417832 0.024341507 0.015605210 -0.002845433 -0.001315693 -0.005499006 0.001149729 -0.005202169 -0.004961067 0.004634756 -0.001928285 0.008483665 -0.002689076 0.001482608 -0.006644765 0.001406047 0.003595356 0.006418695 0.003205528 -0.003839741 0.000247677 0.004734886 -0.003352835 -0.001872273 0.007421967 0.006819562 0.001335369 -0.004168865 -0.004261636 0.009611612 -0.004909540 0.000512907 -0.000770504 0.001381201 0.002068016 0.004390907 -0.011028976 0.004658054 -0.002766576 0.000861026 0.005425315 -0.007078688 0.060928426 0.017105459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1539.57377779323 -1539.57380185475 -0.000024061522 -1539.57380174688 0.000000107867 -1539.57380191928 -0.000000172395 -1539.57380195136 -0.000000032077 -1539.57380195503 -0.000000003674 -1539.57380195555 -0.000000000516 -1539.57380195555 -0.000000000005 -1539.57380195554 0.000000000008 -1539.57380196 9 1.534415906373e+03 -5.611577056168e+03 1.553275520712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.115069 -88.072929 -76.482287 -18.806276 -18.728495 -14.023124 -10.001235 -9.961964 -9.947941 -9.942217 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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 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0.75085 0.67187 0.96458 0.83577 0.82182 0.18523 0.13863 0.12420 1.17423 0.81446 0.73236 0.69594 0.88440 0.86101 0.94772 0.15700 0.14479 0.19331 0.50084 0.19908 0.50264 0.18445 0.49873 0.20922 0.50111 0.23676 0.49872 0.21175 0.48029 0.19765 0.51341 0.27403 0.50712 0.23284 0.51069 0.23822 0.50401 0.22683 0.51093 0.25876 0.51018 0.25565 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S P O O N C C C C C H H H H H H H H H H H H 0.019837 -0.252962 0.478743 -0.447245 -0.271249 -0.338656 -0.801391 -0.838795 0.302567 -0.481746 -0.605231 0.300077 0.312918 0.292056 0.262139 0.289533 0.322067 0.212567 0.260046 0.251086 0.269160 0.230312 0.234166 0.00000 1.44045118e+00 6.24517428e-01 1.61562638e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6613 1.5874 0.0041 3.9906 -86.6106 -83.6896 -98.6080 3.4678 13.6460 -0.8105 3.0255 5.9465 -8.9719 3.4678 13.6460 -0.8105 5.7638 63.2862 7.3313 -26.9776 25.3603 -18.9841 -23.1014 18.5293 16.6068 5.3570 -1937.7595 -754.2405 -928.1218 -19.4244 145.5549 22.8337 -11.9785 82.6228 -9.8235 -462.5257 -513.3885 -282.9396 -9.4023 21.5547 15.6878 0 -1539.573802 4.949E-9 2.723E-5 2.2493594,4.4210634,-6.6704229,2.5782181,10.1454375,-0.6025973 C01 [X(C5H12N1O2P1S2)] 1.4404512 0.6245174 0.0016156 @ 0.000002797 -0.000012163 -0.000014516 -0.000018540 -0.000024192 -0.000032951 -0.000075320 -0.000001383 0.000008245 0.000085772 0.000054084 0.000055264 -0.000015417 0.000020108 0.000031565 -0.000025544 0.000024550 -0.000022344 -0.000013842 0.000053545 0.000023470 0.000069489 -0.000006359 -0.000018300 0.000050918 -0.000045461 0.000003007 -0.000062547 -0.000038014 -0.000062945 -0.000007508 -0.000018086 0.000016744 0.000000824 -0.000007186 -0.000000637 0.000003286 -0.000008479 -0.000007817 -0.000009197 -0.000008946 -0.000007912 -0.000013254 0.000008881 -0.000014675 -0.000009831 -0.000001437 -0.000002711 0.000000647 -0.000012090 0.000004103 0.000009603 0.000001909 0.000002439 0.000023844 0.000000252 0.000013829 0.000003066 -0.000003872 -0.000002504 0.000006642 0.000008855 0.000013722 0.000006780 0.000002992 0.000006586 -0.000012667 0.000012492 0.000008338 201.16276099999993 AuxInfo=1/0/N:11,7,9,6,5,1;10,8,4,3,2/CRV:3.3,5.1,6.1;5.1/rA:23S1S1POO1NCCC3CCHHHHHHHHHHHH/rB:;s2;s3;;;s1;s3;s5s6s7;s4;s6;s7;s7;s8;s8;s8;s6;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000087542 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H12NO2PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.16276099999993 0 1 AuxInfo=1/0/N:11,7,9,6,5,1;10,8,4,3,2/CRV:3.3,5.1,6.1;5.1/rA:23S1S1POO1NCCC3CCHHHHHHHHHHHH/rB:;s2;s3;;;s1;s3;s5s6s7;s4;s6;s7;s7;s8;s8;s8;s6;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32439.inp" -scrdir="/scratch/" chk=000087542-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 000087542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 31 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 0 1 0 0 2 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 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| 0.000257 0.000066 0.138331 0.035946 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.665997e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.3117697748 158 348 158 56 56 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 0 201.16276099999993 AuxInfo=1/0/N:11,7,9,6,5,1;10,8,4,3,2/CRV:3.3,5.1,6.1;5.1/rA:23S1S1POO1NCCC3CCHHHHHHHHHHHH/rB:;s2;s3;;;s1;s3;s5s6s7;s4;s6;s7;s7;s8;s8;s8;s6;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.719647 0.000000 2.310806 2.078721 0.000000 3.289884 3.135634 1.755451 0.000000 3.524049 5.341450 4.761606 4.752911 0.000000 3.616845 3.512005 3.617574 3.572617 2.341773 0.000000 1.904606 3.580220 3.185728 4.059944 2.453669 2.444429 0.000000 3.257972 3.349980 1.863517 2.875145 6.367509 5.471056 4.671975 0.000000 2.862520 4.095743 3.743572 3.963174 1.269853 1.380252 1.533084 5.456541 0.000000 3.456136 4.515468 2.803560 1.480672 4.683990 4.184020 4.505511 3.528242 4.256505 0.000000 4.876122 4.587295 4.701106 4.149375 2.881499 1.466685 3.838144 6.524226 2.493126 4.582095 0.000000 2.465885 2.844260 3.059453 4.192154 3.340469 2.596316 1.104726 4.550826 2.218685 4.959312 4.055643 0.000000 2.412518 4.551802 4.141078 5.073201 2.631060 3.314219 1.100829 5.430801 2.164653 5.361556 4.609896 1.812685 0.000000 4.256062 3.531109 2.441350 3.047436 7.129514 5.972695 5.525313 1.101345 6.173718 3.839433 6.891022 5.306827 6.367935 0.000000 3.268475 4.290296 2.470356 3.086054 6.419595 5.867334 4.965171 1.102201 5.685275 3.247269 6.858656 5.074190 5.630659 1.807272 0.000000 3.434637 3.512682 2.449649 3.827542 6.756517 5.922591 4.766347 1.100394 5.803006 4.520699 7.116631 4.517004 5.389588 1.802902 1.800866 0.000000 3.580795 2.548333 3.071571 3.271121 3.242560 1.029970 2.549022 4.922379 2.082007 4.216281 2.159377 2.294295 3.545808 5.335151 5.485460 5.319301 0.000000 3.684020 5.019623 3.097494 2.152162 5.497060 5.155493 5.092550 3.197583 5.089251 1.107195 5.663406 5.541681 5.863417 3.500621 2.624475 4.199729 5.120789 0.000000 2.947128 4.755347 3.059474 2.139515 3.759023 3.740365 3.879170 4.021542 3.528468 1.104474 4.189616 4.538342 4.617603 4.562552 3.695904 4.870970 3.998508 1.811162 0.000000 4.487505 5.144069 3.686735 2.050512 5.146695 4.548933 5.327893 4.427354 4.820936 1.100222 4.602572 5.768138 6.210372 4.539747 4.180291 5.470210 4.644538 1.803950 1.809324 0.000000 5.082700 5.483255 5.317272 4.705493 2.404435 2.088171 4.060329 7.093537 2.545233 4.818840 1.101726 4.521886 4.648002 7.552845 7.285786 7.697839 3.015946 5.879119 4.225751 4.808940 0.000000 5.735569 4.939515 5.451285 5.014993 3.642956 2.129948 4.477500 7.295906 3.229741 5.599707 1.105311 4.502822 5.189169 7.604127 7.736996 7.823820 2.579976 6.680599 5.271209 5.583561 1.796656 0.000000 5.105063 4.562303 4.539888 3.626466 3.632187 2.125751 4.431528 6.264790 3.207608 4.048252 1.105717 4.624841 5.320857 6.489742 6.573935 6.987882 2.523321 5.151857 3.872554 3.864820 1.801193 1.797854 0.000000 C5H12NO2PS2 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 0 201.16276099999993 AuxInfo=1/0/N:11,7,9,6,5,1;10,8,4,3,2/CRV:3.3,5.1,6.1;5.1/rA:23S1S1POO1NCCC3CCHHHHHHHHHHHH/rB:;s2;s3;;;s1;s3;s5s6s7;s4;s6;s7;s7;s8;s8;s8;s6;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8817576 0.5099815 0.4852978 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 24574 LenC2= 4819 LenP2D= 14797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.65D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1539.20730340359 -1538.55318701182 0.654116391770 -1539.24977533427 -0.696588322456 -1539.44876512100 -0.198989786730 -1539.51652370163 -0.067758580627 -1539.57137479080 -0.054851089168 -1539.57329417958 -0.001919388788 -1539.57358871549 -0.000294535901 -1539.57363391072 -0.000045195234 -1539.57363952973 -0.000005619015 -1539.57374730444 -0.000107774702 -1539.57374419649 0.000003107943 -1539.57374783312 -0.000003636628 -1539.57374785819 -0.000000025071 -1539.57374791767 -0.000000059474 -1539.57374792714 -0.000000009480 -1539.57374792764 -0.000000000500 -1539.57374792765 -0.000000000009 -1539.57374792766 -0.000000000006 -1539.57374793 19 1.534416102451e+03 -5.611577514268e+03 1.553275894115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912342. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.93D-15 1.39D-09 XBig12= 4.12D+02 9.85D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.93D-15 1.39D-09 XBig12= 1.71D+02 1.58D+00. 69 vectors produced by pass 2 Test12= 7.93D-15 1.39D-09 XBig12= 1.12D+00 1.54D-01. 69 vectors produced by pass 3 Test12= 7.93D-15 1.39D-09 XBig12= 4.44D-04 2.27D-03. 46 vectors produced by pass 4 Test12= 7.93D-15 1.39D-09 XBig12= 3.60D-08 2.05D-05. 4 vectors produced by pass 5 Test12= 7.93D-15 1.39D-09 XBig12= 2.53D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 7.93D-15 1.39D-09 XBig12= 5.00D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.585 4.423 138.628 4.134 -4.391 112.915 223.129 33.946 367.964 16.130 -22.243 208.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT846.500S 2017-06-15T13:56:41.000+02:00 -88.11505 -88.07292 -76.48227 -18.80627 -18.72850 -14.02312 -10.00123 -9.96197 -9.94794 -9.94222 -9.92137 -7.71495 -7.67347 -6.45509 -5.73792 -5.73430 -5.72414 -5.69990 -5.68643 -5.68555 -4.67219 -4.67150 -4.66922 -0.95155 -0.94078 -0.83816 -0.75079 -0.71969 -0.66590 -0.65060 -0.63663 -0.60258 -0.53157 -0.51882 -0.46277 -0.45185 -0.43370 -0.42726 -0.42222 -0.40548 -0.40230 -0.39970 -0.38613 -0.36625 -0.35984 -0.35290 -0.33500 -0.32940 -0.30796 -0.29143 -0.25886 -0.24222 -0.22427 -0.22175 -0.21111 -0.19913 -0.10696 -0.05686 -0.04789 -0.02828 0.00862 0.03283 0.05876 0.07461 0.08643 0.09868 0.11193 0.12221 0.12613 0.13682 0.13946 0.14460 0.15955 0.16474 0.17082 0.18113 0.18373 0.20133 0.21171 0.22428 0.23419 0.24941 0.25717 0.26807 0.28160 0.29326 0.31245 0.31815 0.32529 0.35659 0.37896 0.39796 0.41897 0.44260 0.45292 0.46554 0.49765 0.50507 0.51029 0.54178 0.55148 0.59035 0.61033 0.61487 0.62349 0.63957 0.67072 0.69012 0.69328 0.74135 0.74755 0.79536 0.81622 0.84051 0.86670 0.88023 0.90124 0.90772 0.94818 0.97840 0.98409 1.01436 1.03004 1.05294 1.06756 1.08660 1.09343 1.10498 1.11568 1.13607 1.15080 1.21848 1.35262 1.52171 1.66438 4.60728 4.65510 4.70850 5.10790 5.12743 5.13873 5.17433 5.19768 5.21487 6.24307 7.30135 7.38289 22.39971 22.47722 22.52662 22.54633 22.58488 31.46611 41.43112 41.55234 166.61088 191.50166 191.60890 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S P O O N C C C C C H H H H H H H H H H H H 0.019929 -0.252948 0.478644 -0.447233 -0.271255 -0.338769 -0.801591 -0.838638 0.302737 -0.481887 -0.605119 0.300118 0.312944 0.292034 0.262132 0.289518 0.322049 0.212614 0.260065 0.251103 0.269125 0.230299 0.234129 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S P O O N C C C C C 0.019929 -0.252948 0.478644 -0.447233 -0.271255 -0.016720 -0.188528 0.005046 0.302737 0.241895 0.128434 0.00000 1.45443703e+00 -1.59623072e-01 5.69174392e-01 1.38585270e+02 4.42317608e+00 1.38628068e+02 4.13361057e+00 -4.39149213e+00 1.12914985e+02 -26.6100 -15.8744 -5.4950 -0.0015 0.0013 0.0027 11.9072 33.1585 46.6167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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