Gaussian 09 GINC-KIMIK2032 CBGUSER 000149327 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 225.13500319999986 0 1 AuxInfo=1/0/N:12,11,13,14,15,16,9,10,17,7,8,1,5,4,6,2,3/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:27FO1O1NN2NC3C3C3C3CCC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s4s6;s5s8;s7;s4;s9;s10;s10;s13;s14;s1s15s16;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19930.inp" -scrdir="/scratch/" chk=000149327.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 000149327 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 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 1 2 3 4 4 4 5 5 6 7 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 6 6 7 8 11 7 9 8 10 9 12 13 14 18 19 20 21 22 23 15 24 16 25 17 26 17 27 1.3392 1.2647 1.2647 1.3689 1.3664 1.447 1.3164 1.3724 1.3998 1.4426 1.3751 1.4722 1.3948 1.3949 1.0916 1.0931 1.093 1.0948 1.0945 1.0945 1.3949 1.0875 1.3948 1.0874 1.3949 1.086 1.395 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 2 2 3 4 4 5 4 4 6 5 5 8 7 7 13 4 4 4 18 18 19 9 9 9 21 21 22 10 10 15 10 10 16 13 13 17 14 14 17 1 1 15 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 11 11 9 3 8 8 5 10 10 6 9 9 8 12 12 13 14 14 18 19 20 19 20 20 21 22 23 22 23 23 15 24 24 16 25 25 17 26 26 17 27 27 15 16 16 107.5607 126.2306 126.2086 104.8673 120.4253 119.7875 119.7872 111.5739 123.2494 125.1767 123.524 104.8296 131.6463 111.1685 120.2273 128.6041 120.031 119.9772 119.9917 110.8107 108.9298 108.9343 107.9627 107.9677 112.2432 110.9565 110.859 110.8548 107.6775 107.6714 108.697 120.0141 120.8686 119.1174 120.0024 120.8797 119.1179 119.9932 120.0321 119.9747 120.0033 120.0307 119.966 120.0075 119.9971 119.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 7 7 11 11 7 7 7 8 8 8 9 9 7 7 2 2 3 3 4 4 5 5 4 4 6 6 5 5 5 8 8 8 7 7 14 14 7 7 13 13 10 10 24 24 10 10 25 25 13 13 26 26 14 14 27 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 9 9 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 10 5 10 6 9 6 9 18 19 20 18 19 20 4 10 8 12 4 9 4 9 13 14 13 14 5 12 5 12 21 22 23 21 22 23 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 1 16 1 16 1 15 1 15 -0.0122 -179.9587 179.9503 0.0038 179.9102 -0.0175 -0.0523 -179.9801 0.0865 118.7156 -118.5515 -179.9578 -61.3288 61.4042 0.0363 179.9816 -0.0481 -179.9425 -179.8887 0.0177 0.0771 179.9836 -90.056 89.94 90.0048 -89.9992 0.0409 179.9242 -179.8784 0.0048 -0.1584 119.4396 -119.746 179.9676 -60.4344 60.38 -179.9859 0.0286 0.0181 -179.9674 179.9959 -0.0231 -0.0081 179.9729 -0.0087 -179.9751 179.9771 0.0107 -0.0113 179.966 -179.9927 -0.0153 -179.8957 -0.0107 0.0706 179.9556 179.9058 0.0207 -0.0716 -179.9567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6686 LenP2D= 22539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.02D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01070 0.01134 0.01523 0.01606 0.01694 0.01738 0.01963 0.01987 0.02046 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02161 0.02229 0.02369 0.07069 0.07526 0.07567 0.07782 0.10115 0.15122 0.15784 0.15999 0.16000 0.16000 0.16000 0.16005 0.16014 0.16075 0.16239 0.19505 0.22000 0.23176 0.24708 0.24989 0.24993 0.25000 0.25000 0.25001 0.25038 0.25156 0.29398 0.34217 0.34297 0.34301 0.34334 0.34461 0.34530 0.35069 0.35108 0.35194 0.35278 0.36130 0.37910 0.38743 0.39396 0.40959 0.42300 0.43146 0.45068 0.45716 0.46467 0.46480 0.46860 0.47425 0.49795 0.51595 0.55724 0.61242 0.74815 0.78138 RFO step: Lambda=-4.18387532D-07. 1 2 0.00046540 0.00000011 0.00000120 0.00000120 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 R28 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 2.65700 2.45403 2.46324 2.62991 2.66687 2.79208 2.57927 2.62668 2.69627 2.80757 2.67717 2.82670 2.68132 2.68134 2.07969 2.07945 2.07947 2.08065 2.08739 2.08735 2.66715 2.06887 2.66715 2.06888 2.65618 2.06620 2.65619 2.06620 1.84560 2.19458 2.24300 1.86231 2.15580 2.04896 2.07842 1.94834 2.15526 2.17959 2.16775 1.87281 2.24263 1.89572 2.12627 2.26120 2.09960 2.09964 2.08355 1.88064 1.92989 1.92991 1.92020 1.92016 1.88338 1.90237 1.94380 1.94383 1.91298 1.91314 1.84708 2.10687 2.08882 2.08742 2.10688 2.08883 2.08741 2.06164 2.12454 2.09699 2.06164 2.12454 2.09699 2.06872 2.06871 2.14575 0.00004 -3.14154 -3.14148 0.00013 3.14146 -0.00005 -0.00021 3.14147 0.00054 2.09969 -2.09858 -3.14096 -1.04181 1.04310 -0.00001 3.14157 -0.00002 -3.14156 3.14144 -0.00025 0.00048 -3.14122 -1.58755 1.58449 1.55406 -1.55709 0.00004 3.14158 -3.14146 0.00008 -0.00108 2.11166 -2.11404 3.14057 -1.02988 1.02761 -3.11994 0.00870 -0.00851 3.12013 3.11993 -0.00869 0.00850 -3.12013 0.00235 3.13719 -3.12630 0.00853 -0.00233 -3.13716 3.12630 -0.00852 -3.14149 0.00408 0.00675 -3.13087 3.14148 -0.00409 -0.00677 3.13085 0.00030 0.00001 0.00013 0.00001 0.00004 0.00001 0.00011 -0.00002 -0.00003 0.00007 0.00018 -0.00004 0.00006 0.00006 0.00007 0.00000 0.00000 0.00004 0.00002 0.00002 0.00004 0.00002 0.00004 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00007 -0.00004 0.00002 0.00002 0.00004 0.00004 -0.00008 0.00006 -0.00008 0.00003 0.00008 -0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00012 0.00017 -0.00003 0.00003 0.00005 0.00012 0.00004 0.00002 0.00003 -0.00006 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00008 -0.00004 -0.00008 -0.00004 0.00000 -0.00010 0.00010 -0.00001 0.00000 -0.00013 0.00011 -0.00002 0.00000 0.00002 0.00011 0.00005 -0.00016 -0.00001 0.00006 -0.00005 -0.00004 -0.00003 0.00007 -0.00003 -0.00010 -0.00010 0.00027 0.00027 -0.00030 -0.00007 -0.00005 -0.00005 0.00020 0.00020 -0.00022 -0.00001 -0.00008 0.00009 -0.00001 -0.00009 0.00009 -0.00017 0.00015 0.00003 -0.00018 0.00015 0.00003 -0.00015 -0.00015 0.00029 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00024 -0.00025 0.00000 0.00025 -0.00024 -0.00001 0.00000 0.00002 0.00000 0.00025 0.00025 -0.00024 -0.00025 -0.00005 0.00011 -0.00006 0.00010 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00018 -0.00016 -0.00002 0.00015 -0.00019 0.00011 0.00008 -0.00006 -0.00008 -0.00011 -0.00008 0.00006 0.00008 0.00000 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00007 0.00005 0.00006 0.00005 -0.00007 -0.00005 -0.00006 -0.00005 0.00051 -0.00005 0.00008 -0.00005 0.00001 0.00005 0.00013 -0.00008 -0.00023 0.00013 0.00038 -0.00012 0.00012 0.00012 0.00015 0.00000 0.00000 0.00013 0.00003 0.00004 0.00012 0.00002 0.00013 0.00003 0.00004 0.00007 0.00004 0.00007 0.00014 0.00004 -0.00018 -0.00025 -0.00016 0.00024 -0.00008 0.00014 0.00020 -0.00034 0.00007 -0.00031 0.00025 0.00028 -0.00016 -0.00013 -0.00004 -0.00001 0.00005 -0.00027 0.00008 0.00008 -0.00008 -0.00007 0.00026 -0.00003 0.00003 0.00004 -0.00010 -0.00011 0.00017 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00014 0.00010 0.00004 -0.00014 0.00010 0.00004 -0.00012 -0.00012 0.00024 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00007 -0.00029 0.00013 -0.00006 -0.00027 0.00015 -0.00003 -0.00001 0.00002 0.00002 0.00002 0.00004 -0.00009 -0.00007 -0.00052 -0.00055 -0.00055 -0.00057 -0.00001 -0.00001 -0.00003 -0.00003 0.00011 -0.00002 0.00025 0.00011 -0.00002 0.00025 0.00004 -0.00007 0.00007 -0.00005 -0.00004 0.00008 -0.00007 0.00006 0.00001 -0.00006 0.00013 0.00005 -0.00001 0.00007 -0.00013 -0.00006 -0.00009 -0.00009 -0.00002 -0.00002 0.00009 0.00009 0.00002 0.00001 0.00096 0.00007 0.00025 -0.00008 0.00003 0.00010 0.00025 -0.00004 -0.00021 0.00016 0.00031 -0.00009 0.00012 0.00011 0.00013 0.00001 0.00001 0.00008 0.00006 0.00006 0.00011 0.00004 0.00011 0.00004 -0.00004 0.00003 -0.00005 0.00003 0.00013 -0.00006 -0.00008 -0.00026 -0.00016 0.00012 0.00004 0.00012 0.00021 -0.00033 0.00017 -0.00027 0.00009 0.00027 -0.00010 -0.00018 -0.00008 -0.00005 0.00012 -0.00030 -0.00002 -0.00002 0.00019 0.00020 -0.00004 -0.00010 -0.00001 -0.00001 0.00010 0.00009 -0.00005 -0.00002 -0.00006 0.00007 -0.00001 -0.00005 0.00006 -0.00031 0.00025 0.00006 -0.00031 0.00024 0.00007 -0.00027 -0.00027 0.00054 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00008 -0.00004 -0.00012 -0.00005 -0.00002 -0.00009 -0.00004 -0.00001 0.00004 0.00002 0.00027 0.00029 -0.00034 -0.00032 -0.00057 -0.00043 -0.00060 -0.00047 -0.00003 0.00000 -0.00004 -0.00002 0.00012 0.00016 0.00009 0.00009 0.00014 0.00006 0.00015 0.00001 0.00001 -0.00013 -0.00015 0.00000 -0.00001 0.00013 0.00002 -0.00005 0.00016 0.00009 -0.00001 0.00006 -0.00016 -0.00009 -0.00003 -0.00004 0.00004 0.00003 0.00002 0.00004 -0.00005 -0.00003 2.65796 2.45409 2.46349 2.62984 2.66690 2.79219 2.57952 2.62664 2.69606 2.80772 2.67748 2.82661 2.68144 2.68145 2.07982 2.07946 2.07948 2.08073 2.08745 2.08741 2.66727 2.06891 2.66726 2.06892 2.65614 2.06623 2.65614 2.06623 1.84573 2.19453 2.24292 1.86205 2.15565 2.04908 2.07846 1.94846 2.15546 2.17926 2.16792 1.87254 2.24273 1.89600 2.12617 2.26102 2.09953 2.09959 2.08367 1.88034 1.92986 1.92989 1.92039 1.92036 1.88335 1.90227 1.94378 1.94381 1.91307 1.91322 1.84704 2.10686 2.08876 2.08749 2.10686 2.08878 2.08747 2.06133 2.12478 2.09705 2.06132 2.12479 2.09706 2.06845 2.06844 2.14629 0.00006 -3.14155 -3.14144 0.00014 3.14148 -0.00004 -0.00021 3.14145 0.00046 2.09964 -2.09870 -3.14102 -1.04183 1.04301 -0.00005 3.14156 0.00002 -3.14154 -3.14147 0.00004 0.00014 -3.14154 -1.58812 1.58405 1.55345 -1.55756 0.00001 3.14158 -3.14151 0.00006 -0.00096 2.11182 -2.11395 3.14066 -1.02974 1.02767 -3.11980 0.00871 -0.00850 3.12000 3.11978 -0.00870 0.00849 -3.11999 0.00237 3.13713 -3.12614 0.00862 -0.00234 -3.13710 3.12614 -0.00861 -3.14152 0.00403 0.00679 -3.13084 3.14150 -0.00405 -0.00681 3.13082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000042 0.002091 0.000465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.962676e-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 R28 1 2 3 4 4 4 5 5 6 7 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 6 6 7 8 11 7 9 8 10 9 12 13 14 18 19 20 21 22 23 15 24 16 25 17 26 17 27 1.406 1.2986 1.3035 1.3917 1.4112 1.4775 1.3649 1.39 1.4268 1.4857 1.4167 1.4958 1.4189 1.4189 1.1005 1.1004 1.1004 1.101 1.1046 1.1046 1.4114 1.0948 1.4114 1.0948 1.4056 1.0934 1.4056 1.0934 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 7 8 7 2 2 3 4 4 5 4 4 6 5 5 8 7 7 13 4 4 4 18 18 19 9 9 9 21 21 22 10 10 15 10 10 16 13 13 17 14 14 17 1 1 15 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 11 11 9 3 8 8 5 10 10 6 9 9 8 12 12 13 14 14 18 19 20 19 20 20 21 22 23 22 23 23 15 24 24 16 25 25 17 26 26 17 27 27 15 16 16 105.7452 125.7404 128.5145 106.7028 123.5185 117.3967 119.0848 111.6315 123.4871 124.8814 124.2027 107.3038 128.4934 108.6168 121.8261 129.5571 120.2984 120.3002 119.3786 107.7525 110.5743 110.5759 110.0194 110.017 107.91 108.998 111.3713 111.3731 109.6055 109.6146 105.83 120.715 119.6804 119.6005 120.7153 119.6809 119.5997 118.1234 121.7269 120.1486 118.123 121.7273 120.1485 118.5287 118.5284 122.9425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 8 11 11 7 7 11 11 7 7 7 8 8 8 9 9 7 7 2 2 3 3 4 4 5 5 4 4 6 6 5 5 5 8 8 8 7 7 14 14 7 7 13 13 10 10 24 24 10 10 25 25 13 13 26 26 14 14 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 9 9 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 10 5 10 6 9 6 9 18 19 20 18 19 20 4 10 8 12 4 9 4 9 13 14 13 14 5 12 5 12 21 22 23 21 22 23 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 1 16 1 16 1 15 1 0.0022 -179.9972 -179.9934 0.0072 179.9925 -0.0026 -0.012 179.9929 0.0307 120.3033 -120.24 -179.964 -59.6913 59.7653 -0.0009 179.9985 -0.0009 -179.9982 -180.0086 -0.0145 0.0273 -179.9786 -90.9598 90.7843 89.0409 -89.215 0.0022 179.9993 -179.9926 0.0044 -0.0619 120.9891 -121.1256 179.9413 -59.0076 58.8777 -178.7597 0.4985 -0.4877 178.7704 178.7591 -0.4981 0.4872 -178.77 0.1349 179.7475 -179.1239 0.4888 -0.1338 -179.746 179.124 -0.4883 -179.9943 0.2336 0.3867 -179.3854 179.9937 -0.2342 -0.3876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.13500319999986 AuxInfo=1/0/N:12,11,13,14,15,16,9,10,17,7,8,1,5,4,6,2,3/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:27FO1O1NN2NC3C3C3C3CCC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s4s6;s5s8;s7;s4;s9;s10;s10;s13;s14;s1s15s16;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.971237 0.000000 8.949429 2.195247 0.000000 6.424786 3.570266 2.783070 0.000000 6.421100 4.263221 4.536364 2.220808 0.000000 8.859940 1.264728 1.264722 2.437074 3.640673 0.000000 5.571685 4.501260 4.112531 1.368892 1.316404 3.553381 0.000000 7.676839 2.306089 2.306080 1.366411 2.266565 1.399821 2.206728 0.000000 7.640794 2.942764 3.629237 2.172527 1.372368 2.531562 2.131522 1.375122 0.000000 4.129098 5.899358 5.226519 2.473938 2.449905 4.870971 1.442587 3.593273 3.539190 0.000000 6.329069 4.257135 2.676237 1.446985 3.612870 2.994287 2.511781 2.509340 3.585430 3.015317 0.000000 8.887561 3.026062 4.476476 3.618735 2.466774 3.225587 3.533058 2.566034 1.472186 4.872801 4.991966 0.000000 3.637949 6.693945 5.942806 3.336258 3.319750 5.662299 2.457789 4.445211 4.398002 1.394847 3.660225 5.670199 0.000000 3.637990 6.690407 5.939715 3.334723 3.319010 5.659398 2.457182 4.443427 4.396901 1.394914 3.658124 5.668507 2.415903 0.000000 2.368028 8.048265 7.161207 4.598037 4.588312 6.978543 3.735975 5.782820 5.741532 2.416163 4.689813 6.996012 1.394901 2.789876 0.000000 2.368029 8.045182 7.158450 4.596740 4.587695 6.976028 3.735428 5.781299 5.740589 2.416018 4.687939 6.994576 2.789629 1.394829 2.416103 0.000000 1.339171 8.644880 7.697246 5.112959 5.105479 7.550032 4.232515 6.346150 6.306481 2.789928 5.126894 7.571735 2.415956 2.416140 1.394900 1.395042 0.000000 5.346164 5.312748 3.757020 2.099437 3.925356 4.057007 2.645198 3.389198 4.244456 2.575039 1.091576 5.707142 3.067261 3.066402 3.867810 3.866866 4.211055 0.000000 6.910228 4.218491 2.474697 2.077240 4.185591 3.003434 3.193925 2.827812 3.995175 3.737399 1.093118 5.310588 4.069447 4.574214 5.109787 5.520042 5.750335 1.767036 0.000000 6.907231 4.218160 2.475538 2.077241 4.184672 3.003795 3.193025 2.828313 3.995181 3.735627 1.093044 5.310188 4.574614 4.064532 5.519771 5.104741 5.747567 1.767033 1.815001 0.000000 8.791720 4.119346 5.505027 4.262524 2.559877 4.273262 3.828529 3.435911 2.125779 4.991662 5.696927 1.094832 5.730030 5.729351 6.975396 6.974809 7.520887 6.273720 6.084709 6.084417 0.000000 9.518650 2.853935 4.509782 4.068449 3.187639 3.279721 4.146699 2.917884 2.124318 5.499558 5.349837 1.094498 6.455178 6.110958 7.758280 7.474222 8.202976 6.134081 5.740425 5.451422 1.767576 0.000000 9.521985 2.853373 4.509257 4.069021 3.189339 3.279073 4.148128 2.917494 2.124244 5.501695 5.350505 1.094467 6.115766 6.455338 7.479099 7.759190 8.206028 6.134919 5.452561 5.740439 1.767482 1.778704 0.000000 4.510587 6.439433 5.786772 3.398684 3.381272 5.475000 2.693334 4.334767 4.288764 2.164469 3.788844 5.477556 1.087535 3.407285 2.145886 3.877072 3.395523 3.393793 3.928712 4.822203 5.572267 6.368614 5.736533 0.000000 4.510443 6.433073 5.781308 3.396161 3.380085 5.469849 2.692457 4.331689 4.286909 2.164541 3.785371 5.474585 3.407228 1.087407 3.877191 2.145723 3.395572 3.392508 4.819808 3.922080 5.571145 5.730091 6.366778 4.315905 0.000000 2.616404 8.762334 7.856381 5.408682 5.401195 7.707253 4.609982 6.556300 6.518102 3.400481 5.436526 7.726860 2.154421 3.875891 1.086015 3.400114 2.153810 4.618573 5.686640 6.332881 7.683434 8.561555 8.105954 2.467650 4.963196 0.000000 2.616192 8.757451 7.852051 5.406843 5.400379 7.703348 4.609302 6.554053 6.516760 3.400364 5.433760 7.724688 3.875628 2.154329 3.400019 1.086000 2.153833 4.617249 6.332010 5.680247 7.682615 8.099874 8.561480 4.963062 2.467493 4.296606 0.000000 1.2817283 0.2251115 0.2058289 -14.00793 -10.01125 -9.99334 -9.98635 -9.95836 -9.94905 -9.94114 -9.93754 -9.93750 -9.93350 -9.93349 -9.89310 -1.15628 -1.14093 -1.00114 -0.96699 -0.86375 -0.82570 -0.78712 -0.73014 -0.71718 -0.69910 -0.68239 -0.63758 -0.59564 -0.58063 -0.56331 -0.53360 -0.51623 -0.50108 -0.49378 -0.48083 -0.47314 -0.45603 -0.44450 -0.43556 -0.43004 -0.42520 -0.40999 -0.40014 -0.39268 -0.37731 -0.37413 -0.36379 -0.35626 -0.34867 -0.33790 -0.32378 -0.27383 -0.26555 -0.26322 -0.26201 -0.24924 -0.24290 -0.23683 -0.23052 -0.12640 -0.06809 -0.06294 -0.02582 0.01370 0.04754 0.06966 0.07157 0.07379 0.09110 0.10230 0.11022 0.12137 0.12165 0.12622 0.13945 0.14185 0.14515 0.15553 0.16205 0.17300 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5.886245 0.000000 4.583934 6.539578 5.933274 3.461787 3.442971 5.593628 2.730819 4.412347 4.389007 2.179516 3.859510 5.602194 3.441674 1.094804 3.930699 2.171888 3.411661 3.411945 4.908732 4.044336 5.663678 5.886717 6.505440 4.345740 0.000000 2.642207 8.939564 8.094489 5.540803 5.516036 7.906901 4.710345 6.703696 6.674566 3.460042 5.575745 7.897794 2.193305 3.929089 1.093386 3.450986 2.171389 4.719036 5.863332 6.487380 7.808362 8.751773 8.304497 2.527261 5.023760 0.000000 2.642204 8.938767 8.092269 5.539454 5.517401 7.905467 4.710374 6.702975 6.675260 3.460052 5.572877 7.899161 3.929096 2.193306 3.450984 1.093385 2.171391 4.716330 6.485068 5.858791 7.811226 8.304379 8.753482 5.023765 2.527254 4.337848 0.000000 1.2410378 0.2151189 0.1968768 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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6644 LenP2D= 22323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.99D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -838.193193031549 -838.321822533968 -0.128629502419 -838.435742007459 -0.113919473491 -836.925189197340 1.510552810118 -838.375323468547 -1.450134271206 -838.579460133127 -0.204136664580 -838.580724174923 -0.001264041796 -838.584658567045 -0.003934392123 -838.585032107009 -0.000373539963 -838.585073322861 -0.000041215852 -838.584938399813 0.000134923047 -838.584934666838 0.000003732975 -838.584938918593 -0.000004251755 -838.584938943219 -0.000000024626 -838.584939115598 -0.000000172379 -838.584939125149 -0.000000009551 -838.584939125481 -0.000000000332 -838.584939125563 -0.000000000081 -838.584939125569 -0.000000000006 -838.584939126 19 8.362438351388e+02 -4.289525319720e+03 1.450495014192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30470351e+00 2.33655019e-01 -2.07031299e-03 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 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.047395083 0.006557588 0.000032904 -0.031404624 -0.032534963 0.000048694 0.010078387 0.047178652 -0.000069011 0.023906222 0.027501864 -0.000029697 -0.011967364 -0.033657930 -0.000102245 -0.002954537 -0.006486965 0.000030733 0.011776426 0.022811704 -0.000026178 -0.003613385 0.001763066 -0.000051425 -0.019462552 -0.044887152 0.000215508 0.002003050 0.003047049 0.000046094 0.007601233 0.011301927 -0.000088542 -0.006701715 -0.010118482 -0.000064277 0.003513511 0.000616900 -0.008930244 0.003581516 0.000668106 0.008800138 0.008935347 0.001132112 -0.013625299 0.009002424 0.001160728 0.013582116 -0.042732608 -0.005973703 0.000055914 0.007543340 -0.004434537 -0.000001496 -0.003883397 0.008089389 0.000832283 -0.003907573 0.008111003 -0.000772264 0.005228371 -0.002124559 0.000003367 -0.007896228 0.000708440 0.002586587 -0.007934642 0.000701910 -0.002557729 -0.003364770 -0.001003935 -0.003427370 -0.003420786 -0.000999221 0.003493550 0.004338160 0.000429133 -0.004565103 0.004341112 0.000441877 0.004582991 0.047395083 0.013988334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.607827590979 -838.607890429619 -0.000062838640 -838.607880895468 0.000009534151 -838.607897119237 -0.000016223769 -838.607898369080 -0.000001249843 -838.607898785611 -0.000000416531 -838.607898892773 -0.000000107162 -838.607898894730 -0.000000001957 -838.607898894984 -0.000000000254 -838.607898894989 -0.000000000005 -838.607898895015 -0.000000000026 -838.607898895 11 8.348595166962e+02 -4.240067608661e+03 1.426745026392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 V V V V V V V V V V V V V V V -24.291958 -18.795733 -18.795400 -14.215988 -14.100426 -14.015268 -10.014609 -10.001142 -9.998062 -9.969234 -9.957973 -9.953741 -9.945845 -9.945823 -9.942238 -9.942224 -9.902239 -1.121266 -1.106327 -0.976730 -0.947951 -0.848990 -0.819263 -0.772992 -0.723087 -0.716465 -0.695692 -0.672405 -0.632469 -0.593204 -0.575694 -0.554418 -0.531319 -0.507556 -0.491395 -0.481560 -0.472396 -0.462425 -0.452452 -0.434141 -0.433302 -0.425088 -0.413173 -0.410801 -0.398715 -0.392303 -0.380735 -0.367443 -0.366002 -0.351601 -0.350033 -0.340158 -0.324997 -0.270018 -0.263974 -0.263285 -0.259534 -0.250861 -0.243288 -0.237241 -0.232902 -0.133237 -0.074445 -0.071235 -0.040365 -0.000107 0.028680 0.056079 0.059495 0.065959 0.076000 0.088003 0.095637 0.111648 0.118101 0.118666 0.130119 0.132120 0.135733 0.146675 0.152049 0.163992 0.174039 0.178395 0.179998 0.185502 0.200412 0.216241 0.221611 0.230517 0.246913 0.247371 0.257949 0.271457 0.279892 0.280862 0.283023 0.294494 0.299583 0.312745 0.316834 0.321512 0.330765 0.335332 0.341542 0.347095 0.365024 0.378212 0.382008 0.385253 0.388088 0.397961 0.401330 0.424618 0.426576 0.436791 0.440017 0.464000 0.485702 0.490363 0.506063 0.506857 0.519620 0.545991 0.552305 0.560895 0.589158 0.608237 0.612061 0.618167 0.625044 0.638315 0.655796 0.669639 0.686464 0.688232 0.737220 0.746183 0.748394 0.803073 0.823000 0.847787 0.870717 0.878310 0.884838 0.886932 0.900307 0.909303 0.943789 0.960054 0.974177 1.000028 1.007581 1.048169 1.065422 1.072292 1.073605 1.085539 1.119284 1.129916 1.149518 1.164614 1.174016 1.236258 1.275785 1.313763 1.369314 1.398934 1.444233 1.463804 1.573751 1.737637 1.914932 22.255083 22.370684 22.469503 22.521973 22.534117 22.565889 22.600415 22.633434 22.648216 22.655711 22.741432 31.333993 31.447227 31.530080 41.457162 41.551968 52.973306 37.167816 29.117019 29.117022 22.047112 22.045372 22.046196 15.957714 15.953875 15.953857 15.955062 15.956993 15.953845 15.954033 15.955558 15.953871 15.955201 15.955408 3.668175 2.462681 1.823792 2.787247 2.030356 1.554022 1.938422 1.889389 1.622334 1.542332 1.865565 1.827981 1.479627 1.866966 1.659805 1.776998 1.658449 2.252016 1.447862 2.145832 1.531776 1.904927 2.166460 1.378494 1.462621 1.186186 2.071981 1.378438 1.070750 1.422540 1.783235 1.596237 1.460272 1.326662 1.586021 2.320676 1.630133 2.412563 1.221908 2.319515 1.740736 2.137971 1.567063 2.406790 2.527307 1.386633 1.706255 2.104063 1.955084 2.324861 2.001863 2.224346 1.479056 2.780867 1.328321 1.657518 1.588035 1.407928 1.158045 1.713745 1.197569 1.440730 1.864447 1.320277 1.324079 1.957100 0.892317 1.609576 1.071591 1.406640 1.724013 1.515636 1.781873 1.248960 1.891563 1.466443 2.612155 1.779618 1.276523 2.003884 1.307122 1.618668 1.293618 2.208761 1.708115 2.355573 1.694862 2.076264 1.684356 1.742629 1.882301 1.897785 2.055203 1.765658 2.208458 1.932536 1.685168 2.122139 2.860700 1.501205 1.968254 3.177980 2.327770 2.077977 2.179278 2.844620 2.326612 2.399522 2.329927 3.294337 1.981158 2.710946 2.138489 2.371456 2.191915 1.919735 2.237918 2.292682 2.503540 2.278223 2.773478 2.261652 2.701796 2.387270 2.530063 3.080797 3.085329 2.867576 3.036079 2.878316 3.001679 3.093884 2.836590 2.802503 2.615069 3.080376 2.813342 3.112142 2.538915 2.920796 2.697559 2.775844 2.754156 2.865354 2.601374 2.876783 2.803612 3.034106 2.706937 3.495893 3.743211 3.116214 4.310236 4.874009 5.348365 6.421303 57.406080 57.408497 57.408930 57.393057 57.407813 57.402603 57.403603 57.391494 57.396039 57.385280 57.382558 80.067592 80.071137 80.069596 105.851529 105.838863 135.434795 8.348595166962D+02 PT1385.800S 2017-07-30T18:52:15.000+02:00 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 27 F O O N N N C C C C C C C C C C C H H H H H H H H H H -0.162605 -0.198349 -0.215871 -0.139535 -0.020150 0.037959 0.002097 0.194615 0.136980 0.353223 -0.626690 -0.777631 -0.356545 -0.356364 -0.366707 -0.366707 0.317595 0.243374 0.260056 0.260014 0.251714 0.245292 0.245253 0.256480 0.256526 0.262995 0.262983 0.00000 -14.01527 -10.01461 -10.00114 -9.99806 -9.96923 -9.95797 -9.95374 -9.94584 -9.94582 -9.94224 -9.94222 -9.90224 -1.12127 -1.10633 -0.97673 -0.94795 -0.84899 -0.81926 -0.77299 -0.72309 -0.71647 -0.69569 -0.67240 -0.63247 -0.59320 -0.57569 -0.55442 -0.53132 -0.50756 -0.49139 -0.48156 -0.47240 -0.46242 -0.45245 -0.43414 -0.43330 -0.42509 -0.41317 -0.41080 -0.39871 -0.39230 -0.38073 -0.36744 -0.36600 -0.35160 -0.35003 -0.34016 -0.32500 -0.27002 -0.26397 -0.26328 -0.25953 -0.25086 -0.24329 -0.23724 -0.23290 -0.13324 -0.07445 -0.07124 -0.04036 -0.00011 0.02868 0.05608 0.05949 0.06596 0.07600 0.08800 0.09564 0.11165 0.11810 0.11867 0.13012 0.13212 0.13573 0.14667 0.15205 0.16399 0.17404 0.17840 0.18000 0.18550 0.20041 0.21624 0.22161 0.23052 0.24691 0.24737 0.25795 0.27146 0.27989 0.28086 0.28302 0.29449 0.29958 0.31275 0.31683 0.32151 0.33076 0.33533 0.34154 0.34710 0.36502 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 1.13099 0.86132 1.02661 0.91622 1.09714 1.38934 1.42925 0.34370 0.50452 0.49839 1.13277 0.85883 0.99045 0.93603 1.00412 1.22045 1.05989 0.26316 0.36097 0.38325 1.13275 0.85885 0.98790 0.93496 1.36656 0.85621 1.06622 0.44997 0.18279 0.39467 1.15925 0.83097 0.83563 0.69389 0.96876 0.99220 1.10940 0.07772 0.09108 0.40580 1.15987 0.83018 0.89526 0.77671 0.94015 1.08688 0.86973 -0.00345 0.22033 0.29309 1.15962 0.83053 0.89090 0.63072 0.98334 0.95980 0.98179 0.14443 0.06924 0.31289 1.17436 0.81398 0.77199 0.35843 0.90930 0.82261 0.82652 -0.09373 0.12872 0.25418 1.17421 0.81415 0.75596 0.27492 0.76515 0.89264 0.94552 -0.05584 0.01015 0.22010 1.17443 0.81399 0.77107 0.35360 0.87514 0.90295 0.77421 -0.06054 0.04269 0.19859 1.17429 0.81393 0.74986 0.43719 0.88819 0.81345 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-0.610931 -0.759983 -0.335106 -0.335015 -0.352467 -0.352486 0.326054 0.239124 0.264474 0.264406 0.245778 0.248314 0.248357 0.253607 0.253563 0.264169 0.264169 0.00000 1.22370210e+00 2.56889711e-01 -3.09761900e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1103 0.6529 -0.0001 3.1781 -127.5538 -101.4314 -87.5225 9.7111 -0.0111 0.0230 -22.0512 4.0712 17.9800 9.7111 -0.0111 0.0230 63.2174 4.7567 0.0077 3.6562 -49.6236 0.0141 23.1281 2.8324 -0.0011 0.0527 -6302.0578 -911.6436 -314.8391 102.5416 -0.3180 26.3445 -0.0747 -0.1064 0.0700 -1063.6247 -810.7133 -214.9817 0.2218 -0.0800 -15.7274 0 -838.6078989 4.309E-9 8.37E-5 -16.3945253,3.0268229,13.3677024,7.2199489,-0.0082221,0.0170952 C01 [X(C11H10F1N3O2)] 1.2237021 0.2568897 -0.000031 @ 0.000297383 0.000031378 -0.000000028 -0.000023818 0.000015474 0.000029617 -0.000018687 0.000128728 0.000028820 0.000070545 -0.000064423 0.000012335 -0.000016572 -0.000191483 -0.000015030 0.000066523 -0.000168644 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AuxInfo=1/0/N:12,11,13,14,15,16,9,10,17,7,8,1,5,4,6,2,3/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:27FO1O1NN2NC3C3C3C3CCC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s4s6;s5s8;s7;s4;s9;s10;s10;s13;s14;s1s15s16;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000149327 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10FN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.13500319999986 0 1 AuxInfo=1/0/N:12,11,13,14,15,16,9,10,17,7,8,1,5,4,6,2,3/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:27FO1O1NN2NC3C3C3C3CCC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s4s6;s5s8;s7;s4;s9;s10;s10;s13;s14;s1s15s16;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20436.inp" -scrdir="/scratch/" chk=000149327-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 000149327 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 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000395 0.000085 0.005259 0.001464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.939398e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1139.8552094246 190 448 190 61 61 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 27 27 27 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 0 225.13500319999986 AuxInfo=1/0/N:12,11,13,14,15,16,9,10,17,7,8,1,5,4,6,2,3/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:27FO1O1NN2NC3C3C3C3CCC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s4s6;s5s8;s7;s4;s9;s10;s10;s13;s14;s1s15s16;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.171852 0.000000 9.216665 2.292371 0.000000 6.575923 3.649962 2.853869 0.000000 6.553014 4.244891 4.605354 2.280388 0.000000 9.084049 1.298615 1.303491 2.508214 3.671316 0.000000 5.690270 4.544626 4.194171 1.391691 1.364888 3.613986 0.000000 7.843822 2.329672 2.354359 1.411244 2.279548 1.426806 2.234797 0.000000 7.814268 2.906485 3.702694 2.277715 1.389978 2.561072 2.210311 1.416698 0.000000 4.204775 5.998730 5.367341 2.534905 2.527758 4.988197 1.485700 3.671128 3.651869 0.000000 6.487676 4.424719 2.810955 1.477508 3.700938 3.133439 2.553816 2.602211 3.724332 3.074715 0.000000 9.072962 2.959023 4.550197 3.745943 2.522379 3.257593 3.641110 2.635081 1.495825 5.011330 5.154805 0.000000 3.697494 6.818549 6.116232 3.422429 3.406089 5.807000 2.519446 4.546573 4.522895 1.418894 3.747968 5.816801 0.000000 3.697489 6.817956 6.114563 3.421187 3.407343 5.805893 2.519476 4.545969 4.523476 1.418902 3.745542 5.817856 2.449873 0.000000 2.416680 8.200304 7.372241 4.708743 4.687849 7.153211 3.818166 5.907728 5.880564 2.459890 4.806315 7.151429 1.411398 2.835986 0.000000 2.416679 8.199808 7.370849 4.707836 4.688765 7.152307 3.818187 5.907261 5.881013 2.459897 4.804416 7.152289 2.835994 1.411395 2.469843 0.000000 1.406025 8.773163 7.889590 5.196040 5.175112 7.701598 4.284262 6.443992 6.416144 2.798751 5.219862 7.697480 2.416192 2.416188 1.405590 1.405593 0.000000 5.473116 5.458072 3.909305 2.094218 3.957665 4.182949 2.627231 3.446552 4.334716 2.562944 1.100523 5.822236 3.095908 3.093559 3.941237 3.939387 4.266725 0.000000 7.092723 4.414013 2.603449 2.129931 4.304789 3.155865 3.267818 2.942204 4.160507 3.827202 1.100395 5.501006 4.193316 4.681851 5.256741 5.657259 5.869749 1.803100 0.000000 7.091664 4.414901 2.604704 2.129961 4.304699 3.156649 3.267506 2.942667 4.160776 3.826502 1.100407 5.501389 4.683623 4.189656 5.658449 5.253503 5.868744 1.803083 1.779469 0.000000 8.927420 4.059418 5.575938 4.365909 2.591028 4.302566 3.910841 3.485567 2.126511 5.096875 5.833325 1.101033 5.838677 5.840850 7.087319 7.089119 7.602265 6.353561 6.253985 6.254535 0.000000 9.730043 2.767485 4.568040 4.200397 3.260034 3.299821 4.266919 2.989525 2.159132 5.655974 5.518798 1.104599 6.618684 6.284697 7.935427 7.656778 8.353121 6.263204 5.924656 5.654101 1.802383 0.000000 9.731085 2.765381 4.566465 4.200159 3.260799 3.298381 4.267354 2.988814 2.159139 5.656673 5.518319 1.104577 6.284864 6.620046 7.657186 7.936825 8.354088 6.262855 5.653190 5.924354 1.802467 1.762353 0.000000 4.583942 6.540668 5.936316 3.463956 3.440765 5.595659 2.730765 4.413443 4.387939 2.179501 3.863674 5.600249 1.094801 3.441669 2.171896 3.930703 3.411665 3.415712 4.050234 4.912393 5.659700 6.503689 5.886245 0.000000 4.583934 6.539578 5.933273 3.461787 3.442971 5.593627 2.730820 4.412346 4.389007 2.179516 3.859510 5.602195 3.441674 1.094804 3.930699 2.171888 3.411661 3.411944 4.908732 4.044336 5.663678 5.886717 6.505440 4.345740 0.000000 2.642206 8.939563 8.094488 5.540803 5.516036 7.906900 4.710344 6.703695 6.674566 3.460042 5.575744 7.897794 2.193304 3.929088 1.093386 3.450985 2.171388 4.719035 5.863332 6.487379 7.808362 8.751773 8.304497 2.527260 5.023760 0.000000 2.642204 8.938767 8.092268 5.539454 5.517401 7.905467 4.710374 6.702974 6.675259 3.460052 5.572876 7.899161 3.929095 2.193306 3.450984 1.093385 2.171391 4.716330 6.485068 5.858791 7.811226 8.304379 8.753482 5.023764 2.527254 4.337848 0.000000 C11H10FN3O2 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 0 225.13500319999986 AuxInfo=1/0/N:12,11,13,14,15,16,9,10,17,7,8,1,5,4,6,2,3/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:27FO1O1NN2NC3C3C3C3CCC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s4s6;s5s8;s7;s4;s9;s10;s10;s13;s14;s1s15s16;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2410379 0.2151189 0.1968768 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= 7503 NPrTT= 39168 LenC2= 6644 LenP2D= 22323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.99D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -838.223033180454 -838.339127777592 -0.116094597139 -838.423199269592 -0.084071492000 -836.851842262005 1.571357007587 -838.405781436541 -1.553939174536 -838.595556577333 -0.189775140792 -838.602194767733 -0.006638190399 -838.607309241138 -0.005114473406 -838.607915980321 -0.000606739183 -838.607961799062 -0.000045818741 -838.607963394856 -0.000001595794 -838.607900254012 0.000063140844 -838.607900324957 -0.000000070945 -838.607900225890 0.000000099067 -838.607900372156 -0.000000146266 -838.607900692241 -0.000000320085 -838.607900704780 -0.000000012539 -838.607900705263 -0.000000000483 -838.607900705319 -0.000000000056 -838.607900705360 -0.000000000042 -838.607900705 20 8.348595144394e+02 -4.240067708839e+03 1.426745084270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121594. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 5.37D+02 1.31D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 3.45D+02 6.30D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 1.39D+00 1.43D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 1.41D-03 4.53D-03. 71 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 3.27D-07 7.30D-05. 16 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 2.76D-11 6.27D-07. 2 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 3.40D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 413 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.303 1.611 127.403 0.002 -0.044 106.519 423.018 -3.672 297.963 0.004 -0.101 209.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1511.100S 2017-07-30T18:59:18.000+02:00 -24.29196 -18.79573 -18.79540 -14.21599 -14.10043 -14.01527 -10.01461 -10.00114 -9.99806 -9.96924 -9.95797 -9.95374 -9.94584 -9.94582 -9.94224 -9.94222 -9.90224 -1.12127 -1.10633 -0.97673 -0.94795 -0.84899 -0.81926 -0.77299 -0.72309 -0.71647 -0.69569 -0.67240 -0.63247 -0.59320 -0.57569 -0.55442 -0.53132 -0.50756 -0.49139 -0.48156 -0.47240 -0.46242 -0.45245 -0.43414 -0.43330 -0.42509 -0.41317 -0.41080 -0.39871 -0.39230 -0.38073 -0.36744 -0.36600 -0.35160 -0.35003 -0.34016 -0.32500 -0.27002 -0.26397 -0.26328 -0.25953 -0.25086 -0.24329 -0.23724 -0.23290 -0.13324 -0.07445 -0.07123 -0.04037 -0.00011 0.02868 0.05608 0.05949 0.06596 0.07600 0.08800 0.09564 0.11165 0.11810 0.11866 0.13012 0.13212 0.13573 0.14667 0.15205 0.16399 0.17404 0.17840 0.18000 0.18550 0.20041 0.21624 0.22161 0.23051 0.24691 0.24737 0.25796 0.27146 0.27989 0.28086 0.28302 0.29449 0.29958 0.31275 0.31683 0.32151 0.33077 0.33533 0.34154 0.34709 0.36503 0.37821 0.38201 0.38526 0.38809 0.39795 0.40133 0.42462 0.42658 0.43679 0.44001 0.46400 0.48570 0.49036 0.50606 0.50686 0.51962 0.54599 0.55230 0.56090 0.58916 0.60824 0.61206 0.61818 0.62504 0.63832 0.65580 0.66963 0.68646 0.68823 0.73722 0.74618 0.74839 0.80308 0.82300 0.84779 0.87072 0.87831 0.88484 0.88693 0.90031 0.90930 0.94379 0.96006 0.97418 1.00003 1.00758 1.04816 1.06542 1.07229 1.07360 1.08554 1.11929 1.12991 1.14953 1.16462 1.17401 1.23626 1.27579 1.31376 1.36932 1.39893 1.44423 1.46380 1.57375 1.73764 1.91493 22.25508 22.37068 22.46950 22.52197 22.53412 22.56589 22.60042 22.63343 22.64822 22.65571 22.74143 31.33399 31.44723 31.53008 41.45716 41.55197 52.97331 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 27 F O O N N N C C C C C C C C C C C H H H H H H H H H H -0.197474 -0.209905 -0.230886 -0.164701 -0.068758 0.036734 0.033618 0.203045 0.153857 0.318410 -0.610933 -0.759985 -0.335106 -0.335016 -0.352469 -0.352487 0.326067 0.239127 0.264474 0.264405 0.245782 0.248320 0.248364 0.253611 0.253567 0.264169 0.264170 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 15 16 17 F O O N N N C C C C C C C C C C C -0.197474 -0.209905 -0.230886 -0.164701 -0.068758 0.036734 0.033618 0.203045 0.153857 0.318410 0.157073 -0.017519 -0.081495 -0.081449 -0.088299 -0.088317 0.326067 0.00000 -1.22668520e+00 -2.42497233e-01 -3.08045245e-05 2.22303363e+02 1.61089782e+00 1.27402615e+02 2.05171762e-03 -4.44922051e-02 1.06519457e+02 -50.7601 -7.3078 0.0006 0.0009 0.0009 5.3207 7.5875 46.9654 53.2109 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 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|A|A|A -50.7423 46.9252 53.2099 57.0280 119.4640 135.2878 160.5703 167.3767 210.1770 214.8726 242.8999 259.3775 301.6211 348.3612 358.3830 402.9797 406.8606 423.5806 445.3508 511.4720 574.4660 598.4295 616.8744 624.1426 629.4056 704.6778 731.2655 734.3223 747.6246 777.3058 818.9092 823.3342 840.7338 951.9809 965.1959 972.5294 1005.1509 1040.2192 1041.3897 1069.9341 1101.9864 1116.9206 1124.3055 1157.2430 1185.0959 1202.5372 1262.2439 1287.0063 1291.7534 1331.9278 1338.0230 1359.9761 1389.6464 1400.1057 1403.6069 1435.6374 1452.5283 1460.6477 1461.8796 1462.5791 1480.0049 1515.4772 1530.6664 1593.5929 1616.4196 2997.0993 3023.5777 3073.1916 3121.0446 3123.2721 3134.3693 3151.5178 3152.6947 3179.9229 3182.7116 3.9866 7.9588 8.6970 6.4119 3.6177 1.0466 1.0434 8.6159 5.1241 4.4912 7.5993 4.9957 3.6000 4.4089 7.0448 7.4001 2.9490 5.4438 7.8563 3.0583 6.0159 4.4984 7.2669 4.3569 6.6505 8.4593 4.1625 10.0176 8.7505 6.7304 5.7364 1.2418 1.6479 1.3694 1.3600 2.0439 3.2466 1.5140 3.8099 2.1022 1.3216 4.2634 1.3194 1.4745 3.7548 2.3610 7.7283 5.7206 1.2569 10.9342 5.4202 6.3651 4.6780 3.6798 1.2345 2.7131 1.0448 1.2353 1.0419 1.2305 1.1444 5.9014 5.8957 7.8144 6.6268 1.0374 1.0329 1.0959 1.1004 1.1023 1.1030 1.0903 1.0901 1.0962 1.0972 0.0060 0.0103 0.0145 0.0123 0.0304 0.0113 0.0159 0.1422 0.1334 0.1222 0.2642 0.1980 0.1930 0.3152 0.5331 0.7080 0.2876 0.5755 0.9181 0.4714 1.1697 0.9491 1.6293 1.0000 1.5523 2.4749 1.3115 3.1826 2.8817 2.3959 2.2665 0.4960 0.6863 0.7312 0.7465 1.1390 1.9326 0.9652 2.4344 1.4179 0.9456 3.1336 0.9827 1.1634 3.1070 2.0116 7.2548 5.5828 1.2357 11.4288 5.7173 6.9361 5.3226 4.2501 1.4330 3.2946 1.2988 1.5528 1.3119 1.5509 1.4769 7.9855 8.1386 11.6923 10.2015 5.4903 5.5633 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