Gaussian 09 GINC-KIMIK2122 CBGUSER 000151499 EM64L-G09RevD.01 2-Sep-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 176.13049999999993 0 1 AuxInfo=1/0/N:12,14,6,13,9,10,7,11,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s2;s1s5;s5;s7s8;s3;s6;s9s11;s11;s6;s6;s7;s9;s10;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15031.inp" -scrdir="/scratch/" chk=000151499.chk nprocshared=8 mem=21GB #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 000151499 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 12 13 14 14 14 8 4 6 7 4 11 5 8 9 12 15 16 10 17 10 13 18 19 13 14 20 21 22 23 24 25 26 1.2243 1.4197 1.4569 1.3779 1.36 1.3532 1.4061 1.4849 1.3964 1.5166 1.098 1.0967 1.3358 1.0849 1.4805 1.3866 1.0862 1.0822 1.3814 1.4925 1.095 1.0952 1.0946 1.0846 1.0946 1.0951 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 4 4 6 4 2 2 3 4 4 8 2 2 2 12 12 15 2 2 10 1 1 5 5 5 13 7 7 8 3 3 13 6 6 6 20 20 21 9 9 11 11 11 11 24 24 25 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 6 7 7 11 3 5 5 8 9 9 12 15 16 15 16 16 10 17 17 5 10 10 13 18 18 8 19 19 13 14 14 20 21 22 21 22 22 11 23 23 24 25 26 25 26 26 116.4391 120.1119 123.449 118.4445 121.0664 118.6 120.3336 120.4687 119.8995 119.6317 110.1465 109.6152 112.614 108.5343 110.6567 105.0853 125.8815 113.8373 120.281 121.9979 120.7944 117.2076 119.3936 121.4377 119.1687 117.7303 122.75 119.5197 124.1955 116.4792 119.3253 111.4832 111.2844 110.2555 107.7397 107.9585 107.9769 117.7333 120.4982 121.7684 110.3614 111.0424 110.3581 107.9436 109.1075 107.9491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 D58 D59 D60 D61 6 6 7 7 4 4 4 7 7 7 4 4 6 6 11 11 4 4 2 2 3 3 4 4 9 9 4 4 8 8 2 2 2 15 15 15 16 16 16 2 2 17 17 1 1 5 5 5 5 18 18 3 3 14 14 3 3 3 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 4 4 4 4 6 6 6 6 6 6 7 7 7 7 4 4 11 11 5 5 5 5 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 3 5 3 5 12 15 16 12 15 16 10 17 10 17 2 5 13 14 8 9 8 9 1 10 1 10 13 18 13 18 20 21 22 20 21 22 20 21 22 8 19 8 19 7 19 7 19 11 23 11 23 9 23 9 23 24 25 26 24 25 26 0.0025 -179.9964 179.9348 -0.0641 90.0023 -150.6444 -34.0448 -89.9276 29.4258 146.0253 0.0545 -179.8025 179.9818 0.1249 -179.9998 -0.001 0.0095 -179.9769 0.0322 -179.9999 -179.9667 0.0012 179.9408 0.0107 -0.0272 -179.9572 -0.0094 -179.9914 179.9587 -0.0233 -61.7883 58.5255 178.3156 178.2026 -61.4836 58.3065 63.3839 -176.3024 -56.5123 -0.0089 -179.9341 179.8396 -0.0856 -179.9542 -0.0266 -0.0233 179.9044 0.0169 179.9995 179.9993 -0.0181 -0.0175 -180.0 179.9685 -0.0139 -119.7403 -0.079 119.5869 60.2726 179.9339 -60.4002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5546 LenP2D= 19197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.59D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00483 0.00862 0.00938 0.01138 0.01389 0.01615 0.01678 0.01762 0.01926 0.01965 0.02197 0.02225 0.02229 0.02296 0.02312 0.02502 0.04192 0.04443 0.05291 0.05646 0.05804 0.07308 0.07366 0.09575 0.12831 0.14440 0.15554 0.16000 0.16000 0.16000 0.16000 0.16000 0.16078 0.16102 0.16192 0.20145 0.22128 0.22708 0.23385 0.24281 0.24717 0.24932 0.24999 0.25215 0.27107 0.30937 0.31430 0.33150 0.33597 0.33998 0.34152 0.34222 0.34255 0.34279 0.34281 0.34335 0.34713 0.35246 0.35420 0.35653 0.35783 0.37254 0.40440 0.42039 0.44531 0.45807 0.47691 0.48350 0.52480 0.52953 0.57661 0.84499 RFO step: Lambda=-4.79301651D-07. 1 2 0.00076473 0.00000055 0.00000048 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A41 A42 A43 A44 A45 A46 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 D54 D55 D56 D57 D58 D59 D60 D61 2.42013 2.65967 2.81389 2.62486 2.58840 2.57118 2.70196 2.81644 2.68057 2.91263 2.08768 2.08064 2.61007 2.06778 2.76015 2.64895 2.06988 2.06530 2.69906 2.86033 2.08390 2.08725 2.08837 2.06790 2.09005 2.07972 2.08997 2.10065 2.08141 2.09981 2.06809 2.03877 2.08652 2.15790 2.13175 2.03806 2.11338 1.95970 1.87448 1.87471 1.93709 1.91605 1.89966 2.15851 2.00507 2.11959 2.13166 2.16493 1.98659 2.09576 2.04860 2.13883 2.12152 2.09164 2.07002 2.12508 2.04364 2.11446 1.92339 1.94592 1.91844 1.89723 1.88871 1.88885 2.08148 2.11504 2.08667 1.93879 1.92021 1.93786 1.89874 1.86826 1.89860 0.04423 -3.09945 3.13093 -0.01275 1.49668 -2.65234 -0.61143 -1.58944 0.54472 2.58564 0.01237 -3.13493 3.09909 -0.04821 3.13378 -0.00563 0.00538 -3.13662 0.00784 -3.13644 -3.13599 0.00291 3.13992 -0.00184 0.00113 -3.14064 0.00005 -3.14138 3.13899 -0.00244 -1.08081 1.02764 3.12223 3.10413 -1.07060 1.02399 1.00329 3.11175 -1.07685 -0.00636 3.13210 3.14130 -0.00343 -3.14083 0.00386 0.00093 -3.13756 -0.00018 -3.14136 3.14124 0.00007 -0.00260 3.13858 3.13941 -0.00259 -2.10207 0.00145 2.10420 1.03912 -3.14055 -1.03779 -0.00012 -0.00012 -0.00008 -0.00004 -0.00003 -0.00008 0.00001 0.00008 -0.00004 -0.00006 0.00008 0.00003 0.00006 0.00007 0.00012 0.00018 -0.00001 -0.00001 0.00007 0.00004 0.00003 0.00006 0.00003 0.00003 0.00002 0.00005 0.00002 -0.00008 0.00000 0.00009 -0.00005 -0.00010 0.00003 0.00007 0.00002 0.00003 -0.00006 0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00002 0.00005 -0.00006 0.00000 0.00009 -0.00003 -0.00006 -0.00008 0.00006 0.00002 -0.00004 0.00011 -0.00006 0.00005 0.00003 -0.00008 0.00003 -0.00005 0.00005 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00026 0.00009 -0.00038 0.00002 -0.00011 0.00011 0.00011 0.00026 -0.00010 0.00001 0.00015 0.00001 -0.00003 0.00009 0.00025 0.00029 -0.00001 0.00002 -0.00008 0.00008 0.00006 0.00008 0.00002 0.00004 0.00002 0.00005 0.00003 0.00007 -0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00009 0.00000 -0.00010 0.00017 0.00017 -0.00003 -0.00012 0.00002 -0.00021 0.00007 -0.00012 0.00005 0.00013 0.00006 -0.00019 -0.00002 0.00026 -0.00024 0.00008 0.00028 -0.00036 -0.00002 0.00001 0.00001 0.00013 -0.00005 0.00000 -0.00006 -0.00003 0.00001 -0.00002 -0.00012 0.00014 -0.00001 -0.00005 0.00001 -0.00003 0.00011 -0.00003 -0.00059 -0.00052 -0.00006 0.00001 0.00013 0.00020 0.00002 -0.00041 -0.00034 -0.00051 -0.00001 0.00009 0.00052 0.00062 0.00007 0.00000 0.00004 0.00002 -0.00017 -0.00010 -0.00009 -0.00003 -0.00027 0.00030 -0.00033 0.00023 0.00002 -0.00001 0.00008 0.00005 0.00080 0.00078 0.00076 0.00055 0.00053 0.00051 0.00088 0.00086 0.00084 0.00018 0.00013 0.00007 0.00002 0.00028 0.00032 -0.00030 -0.00025 0.00001 -0.00002 0.00005 0.00002 -0.00005 -0.00001 -0.00002 0.00001 0.00001 -0.00006 -0.00012 -0.00002 -0.00009 -0.00015 -0.00001 -0.00030 0.00003 -0.00015 0.00003 -0.00026 -0.00015 0.00000 -0.00003 -0.00024 0.00011 0.00003 0.00003 0.00010 0.00024 0.00012 -0.00005 -0.00008 0.00012 -0.00001 0.00003 0.00008 0.00005 0.00003 0.00002 0.00008 0.00001 -0.00042 -0.00002 0.00043 -0.00027 -0.00019 0.00009 0.00010 -0.00004 0.00022 -0.00018 -0.00007 0.00009 0.00019 -0.00023 0.00031 -0.00028 0.00021 -0.00022 0.00001 0.00020 -0.00027 0.00007 -0.00030 0.00013 0.00017 -0.00031 0.00042 -0.00010 0.00026 0.00013 -0.00039 0.00012 -0.00035 0.00035 -0.00006 0.00002 -0.00006 -0.00002 0.00008 -0.00006 -0.00005 0.00017 -0.00005 -0.00016 0.00021 -0.00012 0.00070 -0.00017 0.00058 -0.00028 0.00126 0.00098 0.00080 0.00139 0.00111 0.00093 -0.00009 -0.00004 -0.00023 -0.00018 -0.00064 0.00027 -0.00003 -0.00038 0.00054 0.00058 -0.00039 -0.00035 -0.00054 -0.00040 -0.00058 -0.00045 0.00019 0.00010 0.00023 0.00014 -0.00168 -0.00191 -0.00199 -0.00158 -0.00181 -0.00189 -0.00128 -0.00152 -0.00160 0.00022 0.00017 0.00016 0.00012 0.00017 0.00021 0.00003 0.00007 0.00003 -0.00007 0.00012 0.00002 -0.00012 -0.00002 0.00025 0.00035 0.00083 0.00071 0.00064 0.00048 0.00036 0.00029 -0.00027 -0.00021 -0.00035 -0.00013 -0.00008 -0.00015 -0.00004 0.00026 -0.00013 -0.00023 0.00026 0.00004 0.00000 0.00019 0.00049 0.00041 -0.00006 -0.00006 0.00005 0.00008 0.00009 0.00016 0.00007 0.00006 0.00005 0.00014 0.00003 -0.00035 -0.00003 0.00040 -0.00024 -0.00018 0.00006 0.00012 0.00005 0.00022 -0.00028 0.00010 0.00026 0.00016 -0.00036 0.00032 -0.00049 0.00027 -0.00033 0.00006 0.00032 -0.00021 -0.00012 -0.00032 0.00039 -0.00007 -0.00024 0.00070 -0.00046 0.00024 0.00014 -0.00038 0.00025 -0.00040 0.00034 -0.00013 -0.00001 -0.00005 -0.00003 -0.00004 0.00007 -0.00006 0.00012 -0.00005 -0.00019 0.00031 -0.00015 0.00011 -0.00069 0.00052 -0.00027 0.00138 0.00118 0.00082 0.00098 0.00077 0.00042 -0.00011 0.00005 0.00028 0.00044 -0.00057 0.00027 0.00001 -0.00037 0.00038 0.00048 -0.00048 -0.00038 -0.00080 -0.00010 -0.00091 -0.00021 0.00021 0.00009 0.00031 0.00019 -0.00087 -0.00113 -0.00123 -0.00103 -0.00128 -0.00138 -0.00040 -0.00066 -0.00075 0.00039 0.00030 0.00023 0.00014 0.00044 0.00053 -0.00027 -0.00018 0.00004 -0.00009 0.00017 0.00004 -0.00016 -0.00003 0.00023 0.00036 0.00084 0.00065 0.00052 0.00046 0.00027 0.00014 2.41986 2.65946 2.81355 2.62472 2.58832 2.57103 2.70191 2.81670 2.68044 2.91241 2.08794 2.08068 2.61007 2.06797 2.76064 2.64936 2.06982 2.06524 2.69911 2.86041 2.08400 2.08741 2.08844 2.06797 2.09010 2.07986 2.09000 2.10030 2.08138 2.10021 2.06785 2.03859 2.08658 2.15802 2.13180 2.03829 2.11310 1.95980 1.87475 1.87486 1.93673 1.91637 1.89917 2.15878 2.00473 2.11965 2.13199 2.16472 1.98647 2.09544 2.04899 2.13876 2.12129 2.09234 2.06956 2.12533 2.04378 2.11408 1.92364 1.94553 1.91879 1.89711 1.88869 1.88880 2.08145 2.11499 2.08674 1.93873 1.92033 1.93782 1.89855 1.86857 1.89845 0.04434 -3.10014 3.13146 -0.01302 1.49806 -2.65117 -0.61060 -1.58846 0.54550 2.58606 0.01226 -3.13488 3.09938 -0.04777 3.13322 -0.00536 0.00539 -3.13699 0.00822 -3.13596 -3.13647 0.00254 3.13911 -0.00195 0.00022 -3.14085 0.00026 -3.14129 3.13930 -0.00225 -1.08169 1.02651 3.12101 3.10311 -1.07188 1.02261 1.00289 3.11109 -1.07760 -0.00597 3.13240 3.14153 -0.00329 -3.14039 0.00439 0.00066 -3.13775 -0.00014 -3.14145 3.14141 0.00010 -0.00277 3.13854 3.13965 -0.00223 -2.10123 0.00210 2.10472 1.03958 -3.14027 -1.03765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000043 0.002977 0.000765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.667233e-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 R24 R25 R26 R27 1 2 2 2 3 3 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 12 13 14 14 14 8 4 6 7 4 11 5 8 9 12 15 16 10 17 10 13 18 19 13 14 20 21 22 23 24 25 26 1.2807 1.4074 1.489 1.389 1.3697 1.3606 1.4298 1.4904 1.4185 1.5413 1.1048 1.101 1.3812 1.0942 1.4606 1.4018 1.0953 1.0929 1.4283 1.5136 1.1028 1.1045 1.1051 1.0943 1.106 1.1005 1.106 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A41 A42 A43 A44 A45 A46 4 4 6 4 2 2 3 4 4 8 2 2 2 12 12 15 2 2 10 1 1 5 5 5 13 7 7 8 3 3 13 6 6 6 20 20 21 9 9 11 11 11 11 24 24 25 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 6 7 7 11 3 5 5 8 9 9 12 15 16 15 16 16 10 17 17 5 10 10 13 18 18 8 19 19 13 14 14 20 21 22 21 22 22 11 23 23 24 25 26 25 26 26 120.3583 119.2559 120.3104 118.4925 116.8128 119.5488 123.6383 122.1401 116.7722 121.0875 112.2826 107.4 107.4128 110.987 109.7813 108.8424 123.6736 114.8819 121.4437 122.1353 124.0413 113.8233 120.078 117.3761 122.546 121.5544 119.8419 118.6035 121.7583 117.092 121.1498 110.2022 111.4933 109.9186 108.7034 108.2149 108.2234 119.2599 121.1827 119.5574 111.0842 110.0196 111.0314 108.7895 107.0432 108.7818 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D53 D54 D55 D56 D57 D58 D59 D60 6 6 7 7 4 4 4 7 7 7 4 4 6 6 11 11 4 4 2 2 3 3 4 4 9 9 4 4 8 8 2 2 2 15 15 15 16 16 16 2 2 17 17 1 1 5 5 5 5 18 18 3 3 14 14 3 3 3 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 4 4 4 4 6 6 6 6 6 6 7 7 7 7 4 4 11 11 5 5 5 5 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 3 5 3 5 12 15 16 12 15 16 10 17 10 17 2 5 13 14 8 9 8 9 1 10 1 10 13 18 13 18 20 21 22 20 21 22 20 21 22 8 19 8 19 7 19 7 19 11 23 11 23 9 23 9 23 24 25 26 24 25 2.5343 -177.5854 179.3892 -0.7305 85.7534 -151.968 -35.0321 -91.0682 31.2104 148.1463 0.7085 -179.6184 177.565 -2.762 179.5525 -0.3224 0.3083 -179.7151 0.4492 -179.7048 -179.6791 0.1669 179.904 -0.1057 0.0645 -179.9452 0.003 -179.9878 179.8508 -0.14 -61.9259 58.8796 178.8908 177.8537 -61.3407 58.6704 57.4845 178.2901 -61.6988 -0.3645 179.456 179.9831 -0.1964 -179.9564 0.2209 0.0535 -179.7692 -0.0103 -179.9864 179.98 0.0039 -0.1492 179.8273 179.8752 -0.1484 -120.4396 0.0832 120.562 59.5371 -179.94 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 176.13049999999993 AuxInfo=1/0/N:12,14,6,13,9,10,7,11,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s2;s1s5;s5;s7s8;s3;s6;s9s11;s11;s6;s6;s7;s9;s10;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.063122 0.000000 4.769218 2.420322 0.000000 3.628676 1.419724 1.360003 0.000000 2.372892 2.429841 2.399683 1.406147 0.000000 5.519814 1.456939 2.773741 2.445451 3.736733 0.000000 3.526704 1.377899 3.669711 2.424267 2.784439 2.496866 0.000000 1.224304 2.838913 3.757664 2.509942 1.484929 4.295528 2.411774 0.000000 2.829519 3.711526 2.789301 2.425828 1.396372 4.871167 4.180785 2.491035 0.000000 2.355172 2.416696 4.236235 2.876768 2.531268 3.750322 1.335769 1.480523 3.812949 0.000000 4.962023 3.644266 1.353215 2.331087 2.714806 4.126946 4.755089 4.199715 2.369328 5.046726 0.000000 6.207130 2.438199 3.378357 3.234640 4.462464 1.516600 3.293293 5.023548 5.509791 4.479888 4.630135 0.000000 4.214080 4.197274 2.416755 2.777882 2.402733 5.037581 5.014144 3.761183 1.386601 4.933747 1.381412 5.587520 0.000000 6.435455 4.840209 2.420702 3.676929 4.206996 4.971705 6.072084 5.691793 3.741427 6.490177 1.492504 5.314499 2.481016 0.000000 5.991811 2.098161 3.776324 3.319302 4.486896 1.097984 2.646218 4.791348 5.710051 3.964225 5.120138 2.136419 5.983208 5.957979 0.000000 6.015154 2.134068 2.446385 2.610012 3.986397 1.096708 3.352154 4.811869 4.912343 4.504297 3.727296 2.162485 4.815763 4.336052 1.742161 0.000000 4.443580 2.069739 4.489024 3.365155 3.865850 2.628901 1.084876 3.415293 5.262035 2.103015 5.676758 3.301605 6.049415 6.909502 2.367418 3.599215 0.000000 2.559650 4.597772 3.875418 3.420555 2.170674 5.852417 4.832982 2.721531 1.086190 4.187139 3.355838 6.481677 2.137892 4.615678 6.637229 5.954031 5.913267 0.000000 2.642834 3.399047 5.318346 3.958969 3.516928 4.622752 2.125910 2.223069 4.700970 1.082208 6.107409 5.285711 5.907673 7.561439 4.662684 5.442809 2.468400 4.902992 0.000000 6.108858 2.728558 2.938157 3.046837 4.213779 2.171522 3.732548 4.981991 5.056928 4.734822 4.015048 1.095010 4.981595 4.609518 3.062694 2.542668 3.998826 6.034891 5.623161 0.000000 6.088774 2.700294 4.128129 3.682839 4.699492 2.169207 3.104480 4.964679 5.848815 4.218124 5.352361 1.095217 6.135571 6.181424 2.496556 3.078878 2.919933 6.722883 4.861720 1.769002 0.000000 7.277277 3.388296 4.108466 4.178356 5.476078 2.155826 4.239587 6.081654 6.475222 5.487689 5.330492 1.094570 6.419865 5.783266 2.460294 2.480766 4.085434 7.480577 6.254846 1.770941 1.771317 0.000000 4.890731 5.281764 3.395192 3.862250 3.391797 6.088833 6.075546 4.639386 2.150684 5.909709 2.159219 6.589773 1.084578 2.710064 7.042853 5.802737 7.120818 2.466468 6.838391 5.913937 7.154325 7.385248 0.000000 6.822798 5.507111 3.144476 4.316413 4.708867 5.675617 6.696528 6.168432 4.088907 7.044076 2.136036 5.780529 2.789284 1.094623 6.718034 5.144672 7.552963 4.847535 8.097569 4.923622 6.579423 6.252627 2.757364 0.000000 7.033208 4.772828 2.496257 3.855500 4.697282 4.578882 6.103789 6.150805 4.514055 6.732226 2.144904 4.834909 3.394490 1.095126 5.522993 3.818212 6.812798 5.479762 7.814401 4.183833 5.802837 5.121740 3.773611 1.770910 0.000000 6.823078 5.505879 3.143581 4.315527 4.708464 5.674111 6.695730 6.168162 4.089158 7.043637 2.136054 6.202824 2.790127 1.094703 6.580444 4.942740 7.552726 4.848115 8.097547 5.589393 7.094580 6.645380 2.759034 1.783556 1.771037 0.000000 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0.81679 0.83297 0.87237 0.87524 0.89514 0.91898 0.92935 0.95663 0.96799 0.97961 0.99259 1.02247 1.05165 1.07143 1.07606 1.08600 1.09704 1.10384 1.13120 1.14842 1.18926 1.21319 1.22373 1.28552 1.33098 1.39377 1.40484 1.45048 1.54431 1.71367 22.30259 22.45535 22.50557 22.51520 22.56901 22.62366 22.63533 22.64371 22.69706 22.72788 22.77736 31.49974 31.56455 41.58929 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.71875 -14.06343 -14.00442 -9.98679 -9.96510 -9.95525 -9.95384 -9.94265 -9.92075 -9.91707 -9.91040 -9.89819 -9.89159 -9.89126 -0.94603 -0.92680 -0.87387 -0.75790 -0.73664 -0.73090 -0.68393 -0.65730 -0.60982 -0.59057 -0.57243 -0.54126 -0.49572 -0.48475 -0.48233 -0.44171 -0.42391 -0.41655 -0.40244 -0.39890 -0.39107 -0.37874 -0.36495 -0.36294 -0.34281 -0.34164 -0.33418 -0.33107 -0.32897 -0.31398 -0.31028 -0.26247 -0.24587 -0.22200 -0.19351 -0.18062 -0.08161 -0.05274 -0.02712 0.03792 0.08101 0.09221 0.09552 0.10038 0.10372 0.11048 0.12337 0.12844 0.14036 0.14433 0.14984 0.16008 0.16914 0.17391 0.18825 0.19476 0.19993 0.20152 0.20982 0.22720 0.23207 0.23451 0.24200 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2.171574 6.203172 2.880361 1.105963 6.618972 4.920887 7.583062 5.001048 8.160605 5.534923 7.090343 6.659368 2.827249 1.778605 1.793909 0.000000 0.8265703 0.7090818 0.3976106 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5541 LenP2D= 19107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.47D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.998288567244 -609.374040380326 0.624248186918 -610.003649323838 -0.629608943512 -610.272073759299 -0.268424435461 -610.288688288558 -0.016614529259 -610.298400365728 -0.009712077169 -610.298837644846 -0.000437279118 -610.298955511093 -0.000117866247 -610.299030545299 -0.000075034206 -610.299065304761 -0.000034759462 -610.299079799474 -0.000014494713 -610.299096511147 -0.000016711673 -610.299095594590 0.000000916557 -610.299096999559 -0.000001404969 -610.299096955527 0.000000044032 -610.299097045567 -0.000000090040 -610.299097048229 -0.000000002662 -610.299097048376 -0.000000000148 -610.299097048390 -0.000000000013 -610.299097048392 -0.000000000002 -610.299097048 20 6.081734541118e+02 -3.148435934044e+03 1.066333329218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 2818572288 MDV= 2726933488 LenX= 2726933488 LenY= 2726906151 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.92148570e-01 1.67031065e+00 1.57537322e-01 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011421803 -0.077607527 -0.009445452 0.034621845 -0.013981014 0.008152532 -0.007740714 0.016232298 0.001885723 -0.003728967 -0.001690074 -0.000484154 -0.025867821 -0.006824208 -0.000559515 -0.010835097 0.017424388 0.003580812 -0.004935000 0.043249351 0.005217684 -0.008285755 0.053190045 0.006705849 0.005108689 -0.010932111 -0.001494899 0.018860219 -0.034154195 -0.005015371 0.011970529 0.030231670 0.003852139 0.003671716 0.006978212 -0.008078141 -0.003901710 -0.023482635 -0.002910255 0.004909936 0.009248572 0.001132073 -0.007123398 -0.001108177 0.003560780 0.005001150 -0.008188535 -0.001251148 -0.004320893 0.007362204 0.001364079 -0.008618489 -0.004229360 -0.000311726 -0.004969944 -0.002381614 -0.000126820 0.004756054 -0.002306890 -0.001839270 -0.005786868 -0.000381507 -0.002831240 0.001472921 0.007196743 -0.000201302 0.006221883 -0.001565798 -0.000367290 0.006053037 -0.002565708 -0.004401110 -0.001260598 0.003799745 0.000495339 0.006149079 -0.003513873 0.003370684 0.077607527 0.015320098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.316916846599 -610.316976337133 -0.000059490534 -610.316976593908 -0.000000256775 -610.316976664306 -0.000000070398 -610.316976905155 -0.000000240849 -610.316976918568 -0.000000013413 -610.316976919884 -0.000000001316 -610.316976919926 -0.000000000042 -610.316976919931 -0.000000000006 -610.316976920 9 6.073377459902e+02 -3.126252487185e+03 1.055740898286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 2818572288 MDV= 2726933488 LenX= 2726933488 LenY= 2726906151 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.718557 -14.068797 -14.008860 -9.991194 -9.967684 -9.963622 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0.648444 0.656657 0.671503 0.703942 0.734875 0.742607 0.775952 0.801277 0.803561 0.820825 0.857325 0.867207 0.887560 0.919286 0.928344 0.941210 0.968369 0.969349 0.988549 1.016272 1.047294 1.055539 1.065878 1.077759 1.089156 1.091579 1.125768 1.146509 1.181730 1.200943 1.213565 1.272715 1.317734 1.382278 1.394482 1.441466 1.544291 1.715179 22.294360 22.449647 22.505441 22.508359 22.560235 22.606466 22.619355 22.627964 22.673159 22.709036 22.750852 31.490476 31.562737 41.586779 29.117878 22.045069 22.045137 15.954071 15.955956 15.955729 15.956818 15.958641 15.953988 15.952161 15.954313 15.953525 15.955368 15.957008 1.880693 2.553388 1.878183 1.652599 1.630236 1.632313 1.631693 1.524345 1.572713 1.543412 1.606781 1.555595 1.694161 1.330823 1.291512 1.346026 1.155223 1.192655 1.277269 1.312172 1.110338 1.359723 1.260513 1.203328 1.189017 1.293106 1.486850 1.330432 2.150895 1.194298 1.347412 1.431825 1.265285 1.907451 1.812106 2.348840 1.729356 1.495855 1.866959 1.775014 1.583426 1.173973 0.989491 1.175482 1.310248 1.590316 1.994765 1.269501 1.188820 1.100935 1.228658 1.005495 1.429968 1.188748 1.113871 1.218826 1.358539 1.455920 1.320494 1.897513 1.235380 1.516957 1.464504 1.589532 1.314053 1.329568 1.590513 1.360723 1.464379 1.692150 1.680645 1.786789 2.250344 1.437520 1.720659 2.168115 1.431674 1.825449 2.194057 1.937599 1.653243 1.960337 1.840390 2.181100 2.439215 2.295239 1.604346 1.803942 1.899204 2.438224 2.426766 1.796472 2.576002 1.609093 2.221062 2.502798 3.514668 3.109077 2.261749 2.235506 2.184054 2.262525 2.115992 2.417862 2.293528 2.540425 2.481997 2.549089 2.714097 2.882763 3.087766 2.809571 2.869084 2.777802 2.870668 2.867249 2.942418 2.745399 2.796452 2.542791 2.678587 2.539771 2.662876 2.682324 2.789381 2.623543 2.830835 2.819202 2.826155 2.604777 3.238761 2.797641 2.887807 3.726026 4.179322 5.195328 57.409817 57.408955 57.409170 57.407467 57.405967 57.398275 57.388587 57.386637 57.401312 57.388446 57.386256 80.071295 80.070664 105.843142 6.073377459902D+02 PT774.900S Sat Sep 2 17:22:04 2017 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 24 25 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.237167 -0.129990 -0.040672 -0.018922 0.180314 -0.370418 -0.153331 0.091517 -0.279447 -0.350922 0.179847 -0.682258 -0.331608 -0.789362 0.216113 0.262066 0.237233 0.289328 0.261329 0.254135 0.222800 0.221275 0.252900 0.232393 0.250108 0.232742 0.00000 -9.96362 -9.96226 -9.95042 -9.92527 -9.92431 -9.91824 -9.90635 -9.90030 -9.90016 -0.92858 -0.90959 -0.86734 -0.75328 -0.72874 -0.72404 -0.68304 -0.65602 -0.60818 -0.59314 -0.57255 -0.53960 -0.49545 -0.47882 -0.47616 -0.43450 -0.42249 -0.41627 -0.40141 -0.39994 -0.38791 -0.37625 -0.36493 -0.35924 -0.34354 -0.34269 -0.33238 -0.32755 -0.32652 -0.31906 -0.30872 -0.25860 -0.24346 -0.22619 -0.19325 -0.18051 -0.08725 -0.05938 -0.03611 0.02979 0.07181 0.08563 0.09141 0.09532 0.10436 0.10825 0.11469 0.12645 0.13467 0.14175 0.14595 0.15495 0.16167 0.16764 0.17861 0.18763 0.19141 0.19603 0.20012 0.21211 0.22923 0.23294 0.23863 0.24630 0.25134 0.25754 0.27502 0.28034 0.28393 0.29941 0.30865 0.31331 0.32459 0.32650 0.34012 0.34701 0.35444 0.36370 0.36623 0.37113 0.37979 0.38536 0.39693 0.40921 0.41953 0.42931 0.43584 0.44351 0.45027 0.47541 0.47856 0.49157 0.50419 0.53327 0.55644 0.58669 0.60520 0.61409 0.64844 0.65666 0.67150 0.70394 0.73487 0.74261 0.77595 0.80128 0.80356 0.82082 0.85733 0.86721 0.88756 0.91929 0.92834 0.94121 0.96837 0.96935 0.98855 1.01627 1.04729 1.05554 1.06588 1.07776 1.08916 1.09158 1.12577 1.14651 1.18173 1.20094 1.21356 1.27271 1.31773 1.38228 1.39448 1.44147 1.54429 1.71518 22.29436 22.44965 22.50544 22.50836 22.56023 22.60647 22.61936 22.62796 22.67316 22.70904 22.75085 31.49048 31.56274 41.58678 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.71856 -14.06880 -14.00886 -9.99119 -9.96768 -9.96362 -9.96226 -9.95042 -9.92527 -9.92431 -9.91824 -9.90635 -9.90030 -9.90016 -0.92858 -0.90959 -0.86734 -0.75328 -0.72874 -0.72404 -0.68304 -0.65602 -0.60818 -0.59314 -0.57255 -0.53960 -0.49545 -0.47882 -0.47616 -0.43450 -0.42249 -0.41627 -0.40141 -0.39994 -0.38791 -0.37625 -0.36493 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13253 0.85918 0.97240 0.86758 1.31709 1.04239 1.00642 0.46002 0.24206 0.37644 1.15918 0.83103 0.82603 0.71568 0.97898 0.97607 1.13233 0.03785 0.08358 0.39867 1.15968 0.83035 0.87972 0.74524 0.92373 1.14955 0.87565 -0.11168 0.30784 0.30669 1.17433 0.81386 0.76521 0.33766 0.85378 0.90151 0.81197 0.04469 0.12537 0.19897 1.17431 0.81383 0.75218 0.45381 0.92914 0.89347 0.80164 -0.12451 -0.13983 0.23746 1.17432 0.81426 0.73788 0.63226 0.97994 0.73486 0.91852 0.16637 0.05997 0.12009 1.17441 0.81413 0.76714 0.44692 0.83685 0.96741 0.78018 0.05273 0.09495 0.23302 1.17452 0.81389 0.78371 0.30760 0.91457 0.86816 0.72716 0.06288 0.05246 0.18508 1.17442 0.81399 0.75941 0.55587 0.92309 0.96545 0.71117 -0.00873 0.17697 0.20262 1.17433 0.81408 0.74631 0.55609 0.94131 0.89563 0.79874 0.17318 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0890 5.0174 0.4049 5.4499 -72.7793 -86.9202 -84.3871 -15.5225 -2.0388 0.0969 8.5829 -5.5579 -3.0249 -15.5225 -2.0388 0.0969 9.9848 39.7513 2.5201 24.9457 11.5413 4.0900 -0.4395 -3.4405 5.6573 1.2484 -1741.9257 -1684.1299 -173.2986 -69.1731 -10.1500 -141.2068 12.3902 4.0243 9.6864 -630.6043 -358.0804 -306.9852 4.3814 -15.1158 -1.0416 0 -610.3169769 7.938E-9 8.802E-5 6.3811565,-4.1321977,-2.2489588,-11.5406129,-1.5158309,0.072061 C01 [X(C11H12N2O1)] 0.8218699 1.9739791 0.1593066 @ -0.000022459 0.000134147 -0.000018486 -0.000011159 0.000084629 0.000002239 0.000017830 0.000029723 0.000011609 -0.000029878 0.000008914 -0.000045772 0.000118512 0.000144429 0.000001822 0.000078698 -0.000183834 -0.000177960 0.000176848 -0.000087384 -0.000009378 0.000050770 -0.000345450 0.000067199 -0.000263332 -0.000151353 -0.000012997 -0.000195639 0.000145418 -0.000005838 -0.000169327 0.000122781 0.000047805 0.000032621 0.000007664 0.000140782 0.000184161 0.000037439 0.000000621 0.000040004 -0.000085776 -0.000017251 -0.000027159 0.000074928 0.000055968 0.000005155 0.000010201 0.000037293 -0.000026569 0.000066950 0.000014244 0.000019536 0.000009663 0.000004941 0.000033155 -0.000075679 -0.000011724 0.000021907 -0.000003059 -0.000032221 -0.000056045 -0.000031867 -0.000021524 -0.000006279 0.000035416 -0.000029040 0.000021207 -0.000020116 0.000003530 -0.000005790 0.000018406 -0.000037031 0.000016637 0.000050051 0.000004586 -0.000003403 0.000003761 0.000026583 176.13049999999993 AuxInfo=1/0/N:12,14,6,13,9,10,7,11,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s2;s1s5;s5;s7s8;s3;s6;s9s11;s11;s6;s6;s7;s9;s10;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000151499 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:12,14,6,13,9,10,7,11,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s2;s1s5;s5;s7s8;s3;s6;s9s11;s11;s6;s6;s7;s9;s10;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15796.inp" -scrdir="/scratch/" chk=000151499-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151499 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 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 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| 0.000329 0.000093 0.177593 0.033974 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.344348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.8568517003 164 384 164 50 50 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 26 26 26 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 0 0 0 176.13049999999993 AuxInfo=1/0/N:12,14,6,13,9,10,7,11,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s2;s1s5;s5;s7s8;s3;s6;s9s11;s11;s6;s6;s7;s9;s10;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.197649 0.000000 4.892487 2.365623 0.000000 3.723703 1.407434 1.369720 0.000000 2.427341 2.451551 2.467846 1.429816 0.000000 5.685554 1.489049 2.779114 2.513272 3.821078 0.000000 3.663502 1.389014 3.638384 2.412684 2.791624 2.496861 0.000000 1.280679 2.917047 3.828875 2.555971 1.490395 4.404947 2.480417 0.000000 2.906972 3.719887 2.830336 2.425630 1.418496 4.938110 4.208429 2.533110 0.000000 2.422347 2.442232 4.211210 2.843780 2.472492 3.791177 1.381190 1.460607 3.797243 0.000000 5.113224 3.612993 1.360609 2.346376 2.810848 4.138434 4.758016 4.300955 2.441738 5.052112 0.000000 6.394516 2.516612 3.385041 3.317759 4.562528 1.541300 3.351646 5.158213 5.579447 4.565946 4.626528 0.000000 4.306888 4.172934 2.436585 2.765812 2.443389 5.072581 5.017815 3.814756 1.401762 4.913501 1.428283 5.614081 0.000000 6.608624 4.816017 2.453188 3.717197 4.324125 4.973470 6.080656 5.813898 3.838082 6.511997 1.513621 5.286396 2.562737 0.000000 6.106451 2.102762 3.775624 3.354255 4.527084 1.104753 2.596051 4.848240 5.748315 3.961681 5.128376 2.194491 6.003277 5.967288 0.000000 6.135642 2.100185 2.400680 2.624758 4.026407 1.101029 3.321128 4.877715 4.924943 4.502922 3.678350 2.176355 4.795913 4.283293 1.793999 0.000000 4.577799 2.098966 4.464213 3.371706 3.884188 2.617908 1.094220 3.481814 5.299505 2.163747 5.682522 3.362723 6.061951 6.914887 2.296792 3.575953 0.000000 2.562432 4.598587 3.925211 3.412390 2.154247 5.912206 4.844786 2.708801 1.095333 4.142317 3.455083 6.547191 2.194699 4.751993 6.660989 5.966571 5.933344 0.000000 2.702662 3.419135 5.302442 3.936075 3.475989 4.642344 2.145793 2.203696 4.712220 1.092908 6.132009 5.355626 5.914120 7.600172 4.628034 5.432130 2.495885 4.885377 0.000000 6.310606 2.794852 2.917257 3.121093 4.320126 2.183022 3.807307 5.131998 5.117993 4.833802 3.974711 1.102755 4.984489 4.532734 3.104930 2.501519 4.081560 6.101477 5.720116 0.000000 6.256549 2.791785 4.117869 3.743641 4.770557 2.200699 3.183767 5.081176 5.893921 4.315036 5.335547 1.104525 6.138661 6.144703 2.566458 3.103898 3.021374 6.758451 4.943623 1.793658 0.000000 7.471841 3.464538 4.143374 4.278402 5.592151 2.181165 4.289614 6.222288 6.564648 5.573019 5.348949 1.105118 6.471437 5.773066 2.526089 2.525520 4.129926 7.566393 6.318870 1.788638 1.790168 0.000000 4.996259 5.266100 3.413501 3.859400 3.443829 6.123981 6.095800 4.709560 2.179643 5.910388 2.186196 6.608807 1.094287 2.772415 7.067437 5.779266 7.148253 2.557644 6.870632 5.903426 7.152400 7.427035 0.000000 7.012290 5.508508 3.194612 4.374958 4.842434 5.693101 6.731469 6.309918 4.199456 7.089842 2.172273 5.761370 2.881705 1.106008 6.743788 5.107087 7.585332 5.003326 8.163554 4.861061 6.545614 6.250875 2.827339 0.000000 7.188737 4.721877 2.516284 3.885053 4.797266 4.545542 6.076841 6.251625 4.596448 6.727488 2.154714 4.772259 3.464679 1.100542 5.504125 3.741287 6.778870 5.595793 7.818549 4.070806 5.735518 5.078080 3.833135 1.794032 0.000000 7.010363 5.503684 3.194732 4.372323 4.839542 5.705735 6.729077 6.307615 4.197096 7.087490 2.171574 6.203172 2.880361 1.105962 6.618972 4.920887 7.583061 5.001048 8.160605 5.534923 7.090343 6.659368 2.827250 1.778605 1.793908 0.000000 C11H12N2O 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 0 0 0 176.13049999999993 AuxInfo=1/0/N:12,14,6,13,9,10,7,11,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s2;s1s5;s5;s7s8;s3;s6;s9s11;s11;s6;s6;s7;s9;s10;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8265702 0.7090819 0.3976105 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= 5886 NPrTT= 30220 LenC2= 5541 LenP2D= 19107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.47D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.023988049577 -609.286940826547 0.737047223030 -610.003970873256 -0.717030046709 -610.285420561220 -0.281449687964 -610.304671876279 -0.019251315059 -610.315880284629 -0.011208408350 -610.316449413535 -0.000569128906 -610.316825076354 -0.000375662820 -610.317011961217 -0.000186884863 -610.317055788095 -0.000043826878 -610.317066433561 -0.000010645467 -610.316959289828 0.000107143733 -610.316958965485 0.000000324343 -610.316959512146 -0.000000546661 -610.316959548519 -0.000000036373 -610.316959623867 -0.000000075349 -610.316959627171 -0.000000003304 -610.316959627325 -0.000000000154 -610.316959627324 0.000000000001 -610.316959627325 0.000000000000 -610.316959627 20 6.073378920141e+02 -3.126252795595e+03 1.055741092253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 2818572288 MDV= 2726933216 LenX= 2726933216 LenY= 2726905879 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 4.55D+02 1.13D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 1.82D+02 1.84D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 9.75D-01 1.08D-01. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 3.88D-04 1.89D-03. 52 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 4.80D-08 2.55D-05. 8 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 3.42D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 9.13D-16 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.981 -1.935 162.480 -1.008 -7.704 69.658 349.827 -36.949 371.680 2.367 -34.926 110.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873.600S Sat Sep 2 17:24:12 2017 -18.71855 -14.06880 -14.00885 -9.99119 -9.96768 -9.96362 -9.96225 -9.95042 -9.92527 -9.92431 -9.91824 -9.90635 -9.90030 -9.90016 -0.92858 -0.90958 -0.86734 -0.75328 -0.72873 -0.72404 -0.68304 -0.65602 -0.60818 -0.59314 -0.57255 -0.53960 -0.49545 -0.47882 -0.47616 -0.43450 -0.42249 -0.41627 -0.40141 -0.39994 -0.38791 -0.37625 -0.36492 -0.35923 -0.34355 -0.34269 -0.33238 -0.32755 -0.32652 -0.31906 -0.30872 -0.25860 -0.24346 -0.22619 -0.19324 -0.18050 -0.08725 -0.05938 -0.03611 0.02980 0.07181 0.08562 0.09140 0.09532 0.10437 0.10826 0.11469 0.12645 0.13468 0.14175 0.14595 0.15495 0.16168 0.16763 0.17862 0.18763 0.19142 0.19602 0.20012 0.21212 0.22923 0.23296 0.23863 0.24630 0.25136 0.25754 0.27505 0.28034 0.28396 0.29940 0.30868 0.31331 0.32459 0.32655 0.34012 0.34701 0.35446 0.36371 0.36623 0.37114 0.37981 0.38537 0.39698 0.40921 0.41954 0.42931 0.43589 0.44352 0.45028 0.47541 0.47856 0.49157 0.50420 0.53324 0.55645 0.58669 0.60521 0.61408 0.64846 0.65665 0.67148 0.70394 0.73489 0.74259 0.77595 0.80129 0.80358 0.82082 0.85733 0.86721 0.88757 0.91929 0.92836 0.94122 0.96836 0.96935 0.98854 1.01629 1.04733 1.05555 1.06590 1.07776 1.08917 1.09158 1.12577 1.14651 1.18172 1.20096 1.21355 1.27271 1.31773 1.38229 1.39450 1.44145 1.54429 1.71515 22.29437 22.44965 22.50544 22.50836 22.56024 22.60647 22.61935 22.62797 22.67317 22.70904 22.75086 31.49048 31.56274 41.58678 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 24 25 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.276099 -0.139436 -0.066753 -0.027403 0.208410 -0.338521 -0.167723 0.109935 -0.274153 -0.322494 0.174765 -0.668907 -0.318447 -0.780455 0.208651 0.258256 0.236178 0.285698 0.249340 0.251785 0.221579 0.220813 0.240401 0.233187 0.247669 0.233724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.276099 -0.139436 -0.066753 -0.027403 0.208410 0.128386 0.068455 0.109935 0.011546 -0.073154 0.174765 0.025269 -0.078046 -0.065874 0.00000 -1.01702830e+00 1.87926078e+00 -1.77283366e-01 1.80980858e+02 -1.93503410e+00 1.62479810e+02 -1.00801179e+00 -7.70444865e+00 6.96584046e+01 -15.4868 -7.9934 -0.0004 0.0005 0.0005 4.7993 17.0001 42.3413 75.0666 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 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|A|A|A|A|A|A|A|A|A 12.7059 41.7906 75.0489 95.0943 138.3677 196.4150 222.0930 234.2914 272.3394 321.0893 354.2649 377.4426 420.4628 461.6309 465.2850 507.7405 531.5158 573.1066 620.1029 684.4081 688.1681 690.7622 744.5124 780.2742 791.4966 824.7380 859.0135 899.2470 949.9895 951.6441 991.4007 1004.8761 1027.6234 1039.6818 1045.6426 1086.3646 1130.0533 1135.4254 1164.6248 1232.0266 1256.1441 1265.3686 1285.3890 1335.9174 1349.2209 1355.4380 1385.8836 1389.4919 1395.4857 1427.1147 1450.4984 1460.8569 1466.2245 1466.6957 1479.0715 1484.3585 1531.6748 1552.9588 1593.8548 1625.9708 2985.5594 2990.6295 3024.3951 3063.2062 3081.8518 3096.2875 3111.9035 3118.8056 3145.0540 3154.2579 3164.9714 3187.1044 1.0248 2.5598 3.7849 4.7728 4.1926 1.4601 2.8947 2.4078 4.4129 3.9388 2.8309 3.6409 4.0457 4.6490 5.6093 4.1139 4.0421 4.3432 3.9170 6.2186 3.3204 5.1993 4.4931 1.2584 3.3400 1.5622 1.6390 3.5555 1.5344 1.7875 1.8493 1.3450 2.4393 3.5370 1.5901 2.0803 1.8917 1.4780 1.5073 2.1705 1.5082 3.1148 2.3668 2.0756 6.3356 1.4658 1.2141 1.3138 1.8332 3.4375 1.5527 1.1548 1.0592 1.0472 1.8314 1.1229 6.0085 6.4133 7.0988 6.8247 1.0382 1.0357 1.0634 1.0970 1.1003 1.0978 1.1031 1.0984 1.0883 1.0891 1.0980 1.0971 0.0001 0.0026 0.0126 0.0254 0.0473 0.0332 0.0841 0.0779 0.1928 0.2393 0.2093 0.3056 0.4214 0.5837 0.7155 0.6249 0.6728 0.8405 0.8874 1.7162 0.9265 1.4617 1.4674 0.4514 1.2328 0.6261 0.7126 1.6940 0.8159 0.9538 1.0709 0.8002 1.5177 2.2526 1.0243 1.4465 1.4233 1.1226 1.2046 1.9411 1.4021 2.9384 2.3040 2.1825 6.7952 1.5867 1.3739 1.4945 2.1033 4.1249 1.9248 1.4520 1.3416 1.3273 2.3605 1.4577 8.3052 9.1129 10.6251 10.6306 5.4525 5.4577 5.7311 6.0650 6.1573 6.2011 6.2940 6.2948 6.3422 6.3843 6.4804 6.5659 0.6331 0.0121 0.0956 2.7103 8.5021 2.2902 1.6620 2.3874 2.3982 3.1925 3.5987 4.2613 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