Gaussian 09 GINC-KIMIK2070 CBGUSER 000265996 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.15780959999984 0 1 AuxInfo=1/0/N:20,18,19,12,11,16,17,10,9,8,13,7,15,14,1,2,3,6,5,4/E:(2,3)(6,7)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:31FFFO1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;;s7s8;s7;s8;s10s11;s6;s1s2s3s8;s4s5s6;s13;s13;s16;s17;s18s19;s9;s10;s11;s5;s12;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10438.inp" -scrdir="/scratch/" chk=000265996.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000265996 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 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 R32 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 16 16 17 17 18 18 19 19 20 14 14 14 15 7 15 24 13 15 26 9 10 9 11 14 21 12 22 12 23 25 16 17 18 27 19 28 20 29 20 30 31 1.3425 1.3452 1.3452 1.2157 1.429 1.4255 1.0211 1.4358 1.4156 1.0209 1.41 1.4085 1.3997 1.397 1.509 1.0896 1.3921 1.098 1.4015 1.0899 1.0921 1.4111 1.4038 1.3952 1.0863 1.3962 1.095 1.3987 1.0901 1.3983 1.0907 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 7 7 15 13 13 15 5 5 9 9 9 11 7 7 8 7 7 12 8 8 12 10 10 11 6 6 16 1 1 1 2 2 3 4 4 5 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 24 24 15 26 26 9 10 10 11 14 14 8 21 21 12 22 22 12 23 23 11 25 25 16 17 17 2 3 8 3 8 8 5 6 6 18 27 27 19 28 28 20 29 29 20 30 30 19 31 31 124.6217 115.6605 119.7178 124.7084 115.4705 119.8211 116.8143 122.9977 120.188 121.0132 117.9218 121.0651 119.1764 120.5847 120.239 119.3957 120.4902 120.1141 119.1476 121.5016 119.3508 121.0792 119.4506 119.4701 116.5402 122.8531 120.6066 103.475 103.4733 116.5077 103.7101 114.0702 114.0743 123.0824 124.165 112.7525 119.1748 121.1335 119.6917 119.1253 120.8392 120.0355 120.6039 119.503 119.8932 120.7901 119.2922 119.9178 119.6994 120.1328 120.1678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 D67 D68 D69 D70 15 15 24 24 7 7 24 24 15 15 26 26 13 13 26 26 5 5 10 10 5 5 9 9 11 11 14 14 9 9 14 14 9 9 9 11 11 11 7 7 22 22 8 8 23 23 6 6 17 17 6 6 16 16 13 13 27 27 13 13 28 28 16 16 29 29 17 17 30 30 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 15 15 15 15 13 13 13 13 15 15 15 15 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 10 9 10 4 6 4 6 16 17 16 17 4 5 4 5 8 21 8 21 12 22 12 22 7 21 7 21 12 23 12 23 1 2 3 1 2 3 11 25 11 25 10 25 10 25 18 27 18 27 19 28 19 28 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 31 -179.9735 0.0299 0.0177 -179.9789 -0.0136 -179.9916 179.9955 0.0175 179.9925 -0.0082 -0.0077 179.9917 0.0115 179.9892 -179.9883 -0.0106 -179.9975 0.002 -0.0008 179.9986 179.9953 -0.0054 -0.0011 179.9981 0.0033 -179.9962 179.9972 -0.0022 -0.0037 179.9963 -179.9975 0.0025 179.9233 -59.547 59.3927 -0.0827 120.4469 -120.6134 0.0007 -179.9989 -179.9985 0.0019 0.0017 -179.9987 -179.9983 0.0013 179.9989 -0.0012 -0.0004 179.9995 -179.9989 0.0016 0.0003 -179.9991 0.0002 -179.9998 -179.9997 0.0003 0.0 179.9999 179.9994 -0.0006 0.0001 -179.9997 -179.9999 0.0002 -0.0002 179.9996 179.9998 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8148 LenP2D= 26417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.31D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00647 0.01218 0.01309 0.01332 0.01355 0.01355 0.01422 0.01485 0.01531 0.01761 0.01771 0.01985 0.01999 0.02024 0.02049 0.02077 0.02086 0.02090 0.02104 0.02108 0.02110 0.02119 0.02119 0.02126 0.02132 0.02143 0.10267 0.10500 0.15194 0.15967 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16017 0.21886 0.21946 0.22000 0.22116 0.22366 0.23384 0.23434 0.23717 0.24219 0.24867 0.25000 0.25000 0.25000 0.25444 0.26213 0.33579 0.34137 0.34575 0.34715 0.34766 0.34806 0.34828 0.35111 0.35172 0.36050 0.37140 0.40096 0.40724 0.41040 0.41132 0.41696 0.41956 0.42518 0.44135 0.44169 0.44198 0.44731 0.45275 0.45570 0.45821 0.45949 0.46472 0.47415 0.50033 0.55385 0.56054 0.57292 0.90669 RFO step: Lambda=-4.16747149D-06. 1 2 3 0.00171830 0.00000269 0.00000000 0.00000091 0.00000015 0.00000015 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 R29 R30 R31 R32 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 A47 A48 A49 A50 A51 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.66812 2.69405 2.69400 2.38895 2.67974 2.66925 1.93181 2.69454 2.64922 1.93219 2.67998 2.69069 2.66613 2.66821 2.83520 2.07333 2.66312 2.06153 2.66748 2.06522 2.06890 2.68680 2.68409 2.66206 2.07608 2.66782 2.06132 2.67297 2.07019 2.67056 2.07074 2.06907 2.22425 2.00273 2.05621 2.23173 1.99457 2.05689 2.04440 2.15670 2.08208 2.11315 2.06031 2.10972 2.09624 2.09974 2.08721 2.08547 2.08096 2.11675 2.06627 2.10097 2.11595 2.12315 2.07498 2.08506 2.03854 2.15667 2.08797 1.85597 1.85606 1.97688 1.83085 1.96656 1.96654 2.15727 2.17180 1.95412 2.10139 2.09355 2.08824 2.08045 2.08671 2.11603 2.09890 2.08522 2.09907 2.11862 2.07282 2.09175 2.07904 2.10066 2.10349 -3.14144 0.00015 0.00003 -3.14157 0.00012 3.14115 -3.14135 -0.00031 3.14143 -0.00019 -0.00009 3.14149 -0.00029 -3.14132 3.14122 0.00019 3.14156 0.00008 -0.00003 -3.14151 -3.14154 0.00000 0.00005 -3.14159 0.00000 3.14148 3.14136 -0.00034 0.00002 -3.14155 -3.14134 0.00027 3.13966 -1.03576 1.03179 -0.00216 2.10561 -2.11003 -0.00004 3.14156 -3.14158 0.00002 0.00001 -3.14159 3.14157 -0.00002 3.14157 -0.00003 0.00000 3.14158 -3.14157 0.00002 0.00000 -3.14159 0.00000 3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 -0.00084 -0.00012 -0.00013 -0.00004 0.00043 0.00016 -0.00002 0.00011 -0.00018 -0.00001 0.00008 0.00002 0.00026 0.00011 0.00045 -0.00007 -0.00005 -0.00007 0.00015 -0.00005 0.00000 0.00006 -0.00010 0.00016 -0.00006 0.00003 0.00005 -0.00002 0.00001 0.00014 -0.00001 0.00001 0.00032 -0.00024 -0.00008 -0.00035 0.00012 0.00023 -0.00022 0.00023 -0.00001 -0.00027 0.00012 0.00015 0.00014 -0.00003 -0.00011 0.00000 -0.00004 0.00004 0.00014 -0.00008 -0.00006 0.00001 -0.00003 0.00002 0.00014 -0.00026 0.00012 -0.00018 -0.00017 0.00043 -0.00012 -0.00001 -0.00001 0.00036 -0.00028 -0.00008 -0.00010 0.00008 0.00002 -0.00002 -0.00005 0.00008 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -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 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00004 -0.00004 0.00005 -0.00003 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 0.00002 0.00004 0.00000 0.00002 0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00171 -0.00032 -0.00033 -0.00014 0.00082 0.00016 0.00002 0.00036 -0.00043 0.00003 0.00005 -0.00015 0.00044 0.00012 0.00003 -0.00030 -0.00034 -0.00001 0.00013 -0.00014 -0.00005 -0.00001 -0.00033 0.00018 -0.00032 -0.00018 0.00018 -0.00025 -0.00006 0.00009 -0.00011 -0.00009 0.00027 -0.00068 0.00041 -0.00175 0.00047 0.00129 -0.00037 0.00025 0.00012 -0.00077 0.00049 0.00028 0.00024 0.00017 -0.00041 -0.00003 -0.00029 0.00031 0.00055 -0.00035 -0.00020 -0.00012 -0.00008 0.00020 0.00051 -0.00103 0.00053 0.00024 0.00025 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0.00014 -0.00013 -0.00001 0.00020 -0.00007 -0.00003 0.00084 -0.00091 0.00007 -0.00154 0.00042 0.00112 -0.00061 0.00060 0.00001 -0.00087 0.00046 0.00041 0.00042 0.00002 -0.00044 -0.00006 -0.00019 0.00024 0.00055 -0.00031 -0.00024 -0.00006 -0.00009 0.00015 0.00047 -0.00093 0.00046 0.00001 0.00002 0.00137 -0.00038 -0.00055 -0.00055 0.00109 -0.00088 -0.00021 -0.00042 0.00039 0.00002 -0.00011 -0.00028 0.00040 0.00004 0.00014 -0.00018 -0.00013 0.00024 -0.00011 0.00016 -0.00007 -0.00009 -0.00012 -0.00018 0.00005 -0.00001 -0.00085 0.00092 -0.00102 0.00075 0.00003 0.00006 -0.00011 -0.00008 0.00077 -0.00102 0.00091 -0.00088 -0.00008 -0.00004 -0.00002 0.00001 0.00007 0.00005 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00042 0.00020 -0.00106 -0.00046 0.00016 -0.00110 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 2.66659 2.69369 2.69364 2.38876 2.68065 2.66957 1.93180 2.69488 2.64889 1.93219 2.68011 2.69063 2.66662 2.66837 2.83601 2.07310 2.66292 2.06142 2.66772 2.06510 2.06888 2.68687 2.68382 2.66234 2.07584 2.66779 2.06146 2.67284 2.07018 2.67075 2.07067 2.06904 2.22509 2.00181 2.05628 2.23019 1.99499 2.05801 2.04379 2.15730 2.08210 2.11228 2.06077 2.11013 2.09666 2.09976 2.08677 2.08542 2.08078 2.11699 2.06682 2.10066 2.11571 2.12309 2.07488 2.08521 2.03901 2.15575 2.08843 1.85598 1.85609 1.97825 1.83047 1.96601 1.96599 2.15836 2.17092 1.95391 2.10097 2.09394 2.08827 2.08034 2.08642 2.11642 2.09894 2.08535 2.09890 2.11849 2.07306 2.09163 2.07920 2.10059 2.10340 -3.14157 -0.00003 0.00007 -3.14157 -0.00073 -3.14111 3.14082 0.00043 3.14146 -0.00013 -0.00019 3.14141 0.00047 3.14085 -3.14106 -0.00069 3.14149 0.00004 -0.00006 -3.14150 -3.14147 0.00005 0.00007 -3.14159 0.00001 3.14146 3.14134 -0.00040 0.00001 -3.14155 -3.14130 0.00032 3.13924 -1.03556 1.03073 -0.00262 2.10577 -2.11113 -0.00004 3.14155 -3.14156 0.00002 0.00000 -3.14159 3.14156 -0.00002 -3.14158 -0.00001 0.00000 3.14158 3.14159 0.00001 0.00000 -3.14158 -0.00001 3.14158 -3.14158 0.00001 0.00000 3.14159 3.14157 -0.00002 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000839 0.000131 0.007797 0.001718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.467704e-06 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 R29 R30 R31 R32 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 16 16 17 17 18 18 19 19 20 14 14 14 15 7 15 24 13 15 26 9 10 9 11 14 21 12 22 12 23 25 16 17 18 27 19 28 20 29 20 30 31 1.4119 1.4256 1.4256 1.2642 1.4181 1.4125 1.0223 1.4259 1.4019 1.0225 1.4182 1.4239 1.4109 1.412 1.5003 1.0972 1.4093 1.0909 1.4116 1.0929 1.0948 1.4218 1.4204 1.4087 1.0986 1.4118 1.0908 1.4145 1.0955 1.4132 1.0958 1.0949 -DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 A47 A48 A49 A50 A51 7 7 15 13 13 15 5 5 9 9 9 11 7 7 8 7 7 12 8 8 12 10 10 11 6 6 16 1 1 1 2 2 3 4 4 5 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 24 24 15 26 26 9 10 10 11 14 14 8 21 21 12 22 22 12 23 23 11 25 25 16 17 17 2 3 8 3 8 8 5 6 6 18 27 27 19 28 28 20 29 29 20 30 30 19 31 31 127.4403 114.7477 117.812 127.8684 114.2803 117.8512 117.1357 123.5698 119.2945 121.0746 118.0473 120.8781 120.1057 120.3061 119.5882 119.4889 119.2303 121.2808 118.3886 120.3766 121.2347 121.6477 118.8873 119.465 116.7999 123.5683 119.6318 106.3395 106.3446 113.267 104.8999 112.6753 112.6745 123.6024 124.4349 111.9626 120.4008 119.9516 119.6476 119.2012 119.5595 121.2393 120.2581 119.474 120.2679 121.388 118.7636 119.8484 119.1201 120.3588 120.5211 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 = 0.0|-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 D61 D62 D63 D64 D65 D66 D67 D68 D69 15 15 24 24 7 7 24 24 15 15 26 26 13 13 26 26 5 5 10 10 5 5 9 9 11 11 14 14 9 9 14 14 9 9 9 11 11 11 7 7 22 22 8 8 23 23 6 6 17 17 6 6 16 16 13 13 27 27 13 13 28 28 16 16 29 29 17 17 30 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 15 15 15 15 13 13 13 13 15 15 15 15 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 10 9 10 4 6 4 6 16 17 16 17 4 5 4 5 8 21 8 21 12 22 12 22 7 21 7 21 12 23 12 23 1 2 3 1 2 3 11 25 11 25 10 25 10 25 18 27 18 27 19 28 19 28 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 -179.9914 0.0086 0.0015 -179.9985 0.0068 -180.0253 180.0141 -0.018 179.9905 -0.0107 -0.0049 179.9939 -0.0169 180.0156 -180.0216 0.0108 179.9983 0.0047 -0.0018 -179.9954 -179.997 0.0 0.003 -179.9999 -0.0002 179.9934 179.9867 -0.0196 0.0009 -179.9977 -179.9856 0.0157 179.8894 -59.3444 59.1171 -0.1237 120.6426 -120.896 -0.0023 179.9979 -179.9993 0.0009 0.0003 -179.9999 179.999 -0.0013 -180.0014 -0.0019 -0.0003 179.9993 180.0015 0.0013 0.0002 -179.9999 0.0002 179.9999 -179.9994 0.0003 -0.0001 179.9997 180.0 -0.0002 -0.0001 -180.0002 -179.9998 0.0002 0.0001 -179.9999 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 0 0 0 0 269.15780959999984 AuxInfo=1/0/N:20,18,19,12,11,16,17,10,9,8,13,7,15,14,1,2,3,6,5,4/E:(2,3)(6,7)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:31FFFO1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;;s7s8;s7;s8;s10s11;s6;s1s2s3s8;s4s5s6;s13;s13;s16;s17;s18s19;s9;s10;s11;s5;s12;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110348 0.000000 2.110320 2.115877 0.000000 7.660303 7.154242 7.153390 0.000000 6.088221 5.227181 5.225911 2.324161 0.000000 8.448885 7.458453 7.456946 2.327005 2.365770 0.000000 4.848994 4.305183 4.304450 2.905190 1.428973 3.729981 0.000000 2.426483 2.396363 2.396416 5.252975 3.705180 6.070694 2.423154 0.000000 3.685400 2.976449 2.975335 4.298035 2.418271 4.767710 1.410042 1.399701 0.000000 5.069063 5.002638 5.002732 2.778898 2.493642 4.401526 1.408534 2.800665 2.443267 0.000000 2.829075 3.485738 3.486840 5.193519 4.234713 6.509557 2.807084 1.397004 2.434286 2.432366 0.000000 4.230052 4.661257 4.662101 4.114220 3.748599 5.784596 2.418044 2.413058 2.800876 1.392133 1.401450 0.000000 9.822189 8.871670 8.870222 2.921144 3.738715 1.435847 5.027358 7.419998 6.156568 5.477509 7.738055 6.867441 0.000000 1.342510 1.345207 1.345205 6.683903 4.909057 7.244541 3.792287 1.509015 2.492870 4.309409 2.530682 3.808259 8.644742 0.000000 7.366884 6.600585 6.599348 1.215709 1.425461 1.415642 2.527549 4.945519 3.765266 3.005963 5.212527 4.396047 2.525961 6.251162 0.000000 10.821426 9.705491 9.703814 4.312822 4.769460 2.421492 6.150846 8.469758 7.136630 6.762981 8.928814 8.154497 1.411129 9.582371 3.759950 0.000000 10.323627 9.576731 9.575569 2.798506 4.408976 2.493851 5.477181 7.897230 6.765662 5.574297 7.973188 6.910666 1.403814 9.244642 3.003506 2.445232 0.000000 12.151854 11.072037 11.070420 5.271544 6.071394 3.705693 7.413907 9.775866 8.467727 7.895459 10.151430 9.283911 2.420211 10.932047 4.939830 1.395216 2.806019 0.000000 11.716027 10.960925 10.959754 4.139119 5.795440 3.752021 6.871531 9.289971 8.161110 6.916107 9.331649 8.225470 2.414138 10.640846 4.397365 2.801848 1.396210 2.418599 0.000000 12.565918 11.648660 11.647269 5.209151 6.508641 4.229704 7.730446 10.147846 8.924491 7.968686 10.337817 9.322354 2.795349 11.416969 5.203194 2.426969 2.429656 1.398745 1.398259 0.000000 4.013240 2.839845 2.837710 4.832731 2.630774 4.779693 2.176921 2.163929 1.089623 3.433626 3.419548 3.890489 6.213309 2.683843 4.056208 7.013497 7.022245 8.390055 8.397451 9.008608 0.000000 6.142019 6.072711 6.072800 2.058938 2.755468 4.106430 2.181546 3.898684 3.441111 1.098038 3.425381 2.162778 4.952839 5.407446 2.703896 6.317909 4.810492 7.327324 6.090567 7.237982 4.346246 0.000000 2.518187 3.750621 3.752398 6.189868 5.324593 7.591987 3.896801 2.174999 3.428652 3.410972 1.089883 2.156212 8.802486 2.769101 6.279884 10.009181 8.984172 11.219531 10.326054 11.369087 4.328603 4.311545 0.000000 6.161616 5.038131 5.036471 3.219658 1.021148 2.514272 2.085301 3.925741 2.529917 3.373108 4.737420 4.503260 3.949336 4.883817 2.125524 4.722765 4.881236 6.096080 6.218199 6.739128 2.294427 3.758658 5.810285 0.000000 4.878642 5.565796 5.567015 4.538913 4.638767 6.475212 3.407471 3.401831 3.892924 2.150715 2.159286 1.092052 7.420518 4.687110 5.060507 8.767127 7.268193 9.805486 8.507347 9.697833 4.982533 2.479979 2.472918 5.473324 0.000000 8.383604 7.213859 7.212129 3.220184 2.511501 1.020881 3.939898 6.098145 4.721977 4.874501 6.742255 6.209134 2.089163 7.112169 2.117455 2.528470 3.371162 3.920109 4.503234 4.728128 4.501005 4.780183 7.831873 2.228506 7.012338 0.000000 10.666025 9.411653 9.409779 4.846498 4.783573 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0.18232 0.51383 0.22067 0.49818 0.20612 0.51623 0.24521 0.49857 0.20955 0.52051 0.25368 0.50413 0.18829 0.51873 0.25162 0.51815 0.25063 0.51923 0.24739 3.3899 -1.7157 -0.0009 3.7993 -127.6544 -100.7106 -121.9323 -14.4361 0.0048 -0.0057 -10.8887 16.0552 -5.1665 -14.4361 0.0048 -0.0057 181.9288 -1.7389 0.0450 9.1049 42.8595 -0.0326 -20.5204 0.1213 -0.0057 0.0008 -11220.5309 -941.6582 -188.8610 -209.4402 0.5297 -40.4165 0.1077 0.4669 0.1744 -1891.0182 -2072.1649 -229.7964 -0.0345 0.1886 22.3260 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 0 0 0 0 269.15780959999984 AuxInfo=1/0/N:20,18,19,12,11,16,17,10,9,8,13,7,15,14,1,2,3,6,5,4/E:(2,3)(6,7)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:31FFFO1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;;s7s8;s7;s8;s10s11;s6;s1s2s3s8;s4s5s6;s13;s13;s16;s17;s18s19;s9;s10;s11;s5;s12;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271220 0.000000 2.271276 2.260517 0.000000 7.765034 7.234711 7.233537 0.000000 6.123773 5.226400 5.224259 2.360036 0.000000 8.444099 7.379857 7.377131 2.359617 2.332746 0.000000 4.884000 4.328113 4.326890 2.975115 1.418057 3.704019 0.000000 2.432691 2.435674 2.435643 5.359144 3.721605 6.053157 2.451326 0.000000 3.724140 2.995414 2.993520 4.373262 2.420044 4.723424 1.418182 1.410856 0.000000 5.070183 5.035723 5.035893 2.884294 2.504233 4.436924 1.423853 2.822634 2.452482 0.000000 2.783991 3.538636 3.540317 5.326185 4.267516 6.538099 2.851051 1.411955 2.457754 2.462937 0.000000 4.195483 4.701967 4.703309 4.241661 3.770859 5.830687 2.447216 2.425151 2.811502 1.409260 1.411570 0.000000 9.838992 8.791363 8.788614 2.993191 3.715228 1.425889 5.032423 7.431197 6.127377 5.574348 7.819552 6.983603 0.000000 1.411907 1.425628 1.425603 6.773877 4.914070 7.195838 3.808315 1.500322 2.496410 4.322560 2.533565 3.812914 8.609899 0.000000 7.410830 6.597137 6.595255 1.264176 1.412505 1.401905 2.538002 4.980605 3.772127 3.064777 5.282150 4.469918 2.540201 6.264527 0.000000 10.770507 9.533884 9.530476 4.391496 4.724820 2.425445 6.119929 8.419242 7.050850 6.834625 8.961248 8.237584 1.421791 9.470054 3.770216 0.000000 10.465006 9.623704 9.621596 2.914485 4.454456 2.508037 5.581013 8.032319 6.844581 5.780149 8.185433 7.153813 1.420359 9.337196 3.072769 2.456795 0.000000 12.144971 10.929126 10.925752 5.390207 6.059011 3.728767 7.428991 9.773760 8.421265 8.030234 10.247710 9.439488 2.456224 10.858843 4.985082 1.408703 2.836987 0.000000 11.876710 11.006403 11.004151 4.277371 5.848755 3.775471 6.992731 9.444020 8.249018 7.158962 9.580969 8.516114 2.442752 10.743460 4.479567 2.812091 1.411751 2.437907 0.000000 12.661652 11.612241 11.609395 5.353623 6.542475 4.264863 7.815796 10.242667 8.960544 8.180502 10.535017 9.572323 2.840946 11.447807 5.281376 2.448117 2.463405 1.414474 1.413197 0.000000 4.072866 2.838066 2.834349 4.897074 2.637452 4.709890 2.187543 2.173223 1.097159 3.451474 3.445312 3.908583 6.135190 2.683678 4.048289 6.865356 7.046806 8.268194 8.416697 8.968335 0.000000 6.135731 6.092757 6.092944 2.160720 2.750284 4.162329 2.175886 3.913520 3.437444 1.090916 3.454334 2.184636 5.091104 5.413327 2.766403 6.443811 5.057675 7.525074 6.384908 7.509319 4.349675 0.000000 2.420032 3.795730 3.798407 6.339445 5.360106 7.628262 3.943905 2.179127 3.446602 3.455502 1.092868 2.187869 8.899622 2.756240 6.360035 10.052230 9.224465 11.333218 10.610991 11.595687 4.343649 4.362364 0.000000 6.192858 5.010322 5.007294 3.245567 1.022271 2.446048 2.066307 3.922944 2.515070 3.377367 4.753916 4.513503 3.865982 4.869120 2.094668 4.604170 4.866618 6.000175 6.199067 6.691541 2.280951 3.751571 5.824294 0.000000 4.836050 5.616021 5.617968 4.665342 4.660032 6.538614 3.434490 3.419274 3.906298 2.162250 2.170598 1.094814 7.571432 4.699685 5.141947 8.893620 7.552240 10.016888 8.855521 10.009293 5.003394 2.504730 2.516872 5.484854 0.000000 8.303661 7.048205 7.044869 3.243559 2.441843 1.022473 3.855133 6.001408 4.606032 4.852144 6.693744 6.186240 2.068240 6.980015 2.085690 2.510113 3.376564 3.916488 4.510920 4.740931 4.356836 4.785558 7.783837 2.112374 7.008700 0.000000 10.517185 9.135472 9.131580 4.899698 4.692756 2.632814 6.110372 8.252668 6.849368 7.021403 8.955229 8.391024 2.188185 9.165550 4.032412 1.098613 3.453014 2.173131 3.910696 3.440795 6.498242 6.795129 10.046317 4.336392 9.150975 2.265050 0.000000 9.951661 9.296485 9.294988 2.199921 4.191201 2.757299 5.109058 7.533711 6.462764 5.066911 7.520539 6.386936 2.176217 8.916371 2.784261 3.443273 1.090802 3.927763 2.186357 3.455215 6.828534 4.227728 8.519748 4.811087 6.677987 3.756700 4.351733 0.000000 12.895403 11.572878 11.569138 6.423581 6.888289 4.593524 8.287544 10.567240 9.186561 8.983751 11.129910 10.390294 3.444778 11.572262 5.920497 2.168681 3.932449 1.095495 3.435296 2.182413 8.930607 8.535880 12.220907 6.705873 11.012668 4.593500 2.491163 5.023201 0.000000 12.448124 11.708480 11.706623 4.704807 6.561666 4.665236 7.586491 10.024461 8.909346 7.563473 10.021459 8.860568 3.430647 11.384599 5.155236 3.907865 2.163932 3.432971 1.095790 2.177004 9.180048 6.683351 11.010625 7.025978 9.072832 5.483867 5.006475 2.504903 4.345062 0.000000 13.751177 12.701909 12.699039 6.367713 7.634577 5.359623 8.897708 11.329726 10.053417 9.220944 11.596772 10.603383 3.935845 12.541767 6.360687 3.441272 3.453971 2.182895 2.183476 1.094904 10.061602 8.509929 12.650759 7.783750 10.999117 5.814404 4.345326 4.359794 2.520030 2.514643 0.000000 1.0827717 0.1055243 0.0979628 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8117 LenP2D= 26282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.88D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1022.77555735945 -1022.68467639449 0.090880964960 -1023.04515100660 -0.360474612106 -1023.07568836597 -0.030537359375 -1023.14858082064 -0.072892454668 -1023.16187045908 -0.013289638440 -1023.16267222585 -0.000801766773 -1023.16277728363 -0.000105057779 -1023.16278372490 -0.000006441268 -1023.16265012372 0.000133601184 -1023.16264970020 0.000000423513 -1023.16265042313 -0.000000722926 -1023.16265043783 -0.000000014702 -1023.16265046093 -0.000000023098 -1023.16265046197 -0.000000001036 -1023.16265046199 -0.000000000027 -1023.16265046200 -0.000000000007 -1023.16265046 17 1.019484814399e+03 -5.240597251982e+03 1.777111005130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33368249e+00 -6.74988915e-01 -3.46368610e-04 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 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.048699140 0.052317682 0.000071468 0.010157404 -0.039806954 -0.062868885 0.010278691 -0.039889275 0.062787951 0.009640772 0.063791639 0.000007422 0.001966099 0.007207763 0.000012497 -0.001258691 0.009232632 0.000010662 0.014744560 -0.015024924 0.000002664 -0.010516241 -0.006131076 0.000015007 0.001811347 -0.000207747 -0.000002646 0.013424196 0.012468018 -0.000008600 -0.009016556 0.009490540 -0.000004878 -0.005446096 0.006749428 -0.000003384 -0.019946784 -0.010802278 0.000005723 0.029288956 0.025825841 -0.000004144 -0.010160093 -0.072110647 -0.000037413 -0.000997925 0.001437480 -0.000000571 -0.006719758 0.015311553 -0.000001840 0.006859788 -0.009371709 0.000000339 0.004648071 0.006519467 -0.000001546 0.011434365 0.003120104 -0.000002038 0.000305903 -0.004645612 0.000007771 -0.004587665 -0.005110438 0.000003213 -0.003897143 -0.001479830 0.000004967 0.001315572 -0.000165314 0.000003004 0.000135768 0.001683667 -0.000000914 -0.001226417 0.000062527 0.000002444 -0.003769806 -0.006545068 0.000001817 0.001621037 -0.004637009 0.000000547 0.002434329 -0.003046126 0.000000416 0.000843889 0.003146511 -0.000000654 0.005331569 0.000609154 -0.000000399 0.072110647 0.017979327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1023.18618103193 -1023.18650755466 -0.000326522731 -1023.18648900547 0.000018549195 -1023.18651185440 -0.000022848937 -1023.18654242943 -0.000030575027 -1023.18654168497 0.000000744463 -1023.18654283397 -0.000001149007 -1023.18654283970 -0.000000005730 -1023.18654288215 -0.000000042443 -1023.18654288268 -0.000000000532 -1023.18654288275 -0.000000000073 -1023.18654288277 -0.000000000016 -1023.18654288 12 1.018398717887e+03 -5.205359519360e+03 1.760162035746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O O O O O O O O O O O V V V V V V V V V V V 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6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 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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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13102 0.86124 1.03093 0.90962 1.16220 1.34287 1.40646 0.35547 0.46103 0.50210 1.13104 0.86124 1.03029 0.91533 1.41262 1.28736 1.20608 0.50619 0.42888 0.39108 1.13104 0.86124 1.03029 0.91534 1.41266 1.28645 1.20697 0.50622 0.42836 0.39159 1.13250 0.85921 0.97052 0.86194 1.30257 1.01974 1.06791 0.43889 0.22097 0.40744 1.15909 0.83119 0.81728 0.75274 0.95909 0.97402 1.19753 0.14713 0.17905 0.49661 1.15909 0.83118 0.81810 0.75100 0.96544 0.97104 1.19326 0.16654 0.15111 0.49558 1.17439 0.81409 0.76739 0.29063 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0.09886 0.24652 1.17440 0.81419 0.75384 0.52835 0.93802 0.90483 0.76571 0.14902 -0.02226 0.24985 0.51265 0.24075 0.50393 0.17951 0.51139 0.22123 0.49910 0.20442 0.51440 0.24855 0.49957 0.20916 0.51584 0.26956 0.50638 0.18847 0.51586 0.25637 0.51553 0.25674 0.51545 0.25367 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 28 29 30 31 F F F O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.162950 -0.170110 -0.170149 -0.281690 -0.513723 -0.502343 0.511099 0.348311 -0.552626 -0.331288 -0.407233 -0.193508 0.478810 0.250073 0.281059 -0.447106 -0.332195 -0.196738 -0.213220 -0.255966 0.246600 0.316565 0.267383 0.296473 0.237055 0.291277 0.214599 0.305148 0.227778 0.227731 0.230883 0.00000 1.33157949e+00 -6.64291471e-01 2.09938954e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3845 -1.6885 0.0005 3.7823 -125.8735 -103.2757 -122.6077 -16.5484 0.0043 -0.0048 -8.6212 13.9766 -5.3554 -16.5484 0.0043 -0.0048 183.0692 -0.5022 0.0745 8.5186 49.2711 0.0223 -20.8098 0.1768 0.0128 -0.0202 -11165.4422 -1020.6868 -199.4150 -258.8997 0.6353 -70.9500 0.1642 0.4266 0.2107 -1926.6314 -2102.2560 -244.3247 -0.1296 0.2051 17.3280 0 -1023.1865429 5.689E-9 1.833E-4 -6.4096727,10.3912912,-3.9816185,-12.3033147,0.0031656,-0.0035528 C01 [X(C14H11F3N2O1)] 1.3315795 -0.6642915 0.0002099 @ 0.000621295 -0.000609850 -0.000000284 -0.000024025 0.000019402 0.000139346 -0.000020563 0.000018241 -0.000145597 0.000259367 -0.000074878 -0.000029977 0.000343391 -0.000262759 -0.000014001 -0.000391130 -0.000021156 -0.000015933 -0.000240496 0.000213888 -0.000005926 -0.000094090 -0.000124907 0.000004109 0.000320971 -0.000013229 0.000001122 -0.000102097 0.000123268 0.000001055 0.000105239 0.000022194 -0.000004626 0.000089754 0.000098710 -0.000000007 0.000278356 0.000165958 -0.000004393 -0.001041464 0.000445805 0.000004958 0.000108232 0.000144935 0.000073463 -0.000219823 -0.000173992 -0.000000103 -0.000107622 -0.000033400 -0.000001123 0.000148660 0.000059352 0.000000848 -0.000058073 0.000133593 0.000000332 0.000044718 -0.000140005 0.000000092 -0.000042653 0.000066039 0.000000407 -0.000034174 -0.000070703 -0.000000032 0.000039098 -0.000028899 0.000000808 -0.000081595 0.000018912 -0.000002933 0.000022658 0.000001319 0.000000348 0.000054669 -0.000008079 -0.000002024 0.000050370 0.000045645 -0.000000453 -0.000079745 0.000001652 0.000000709 0.000025392 0.000004086 -0.000000100 0.000018865 -0.000022974 0.000000083 0.000006517 0.000001830 -0.000000169 269.15780959999984 AuxInfo=1/0/N:20,18,19,12,11,16,17,10,9,8,13,7,15,14,1,2,3,6,5,4/E:(2,3)(6,7)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:31FFFO1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;;s7s8;s7;s8;s10s11;s6;s1s2s3s8;s4s5s6;s13;s13;s16;s17;s18s19;s9;s10;s11;s5;s12;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000265996 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H11F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.15780959999984 0 1 AuxInfo=1/0/N:20,18,19,12,11,16,17,10,9,8,13,7,15,14,1,2,3,6,5,4/E:(2,3)(6,7)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:31FFFO1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;;s7s8;s7;s8;s10s11;s6;s1s2s3s8;s4s5s6;s13;s13;s16;s17;s18s19;s9;s10;s11;s5;s12;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7490.inp" -scrdir="/scratch/" chk=000265996-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265996 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 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.001031 0.000182 0.006778 0.001981 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.403498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1403.6123011275 222 524 222 72 72 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 31 31 31 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 0 0 0 0 269.15780959999984 AuxInfo=1/0/N:20,18,19,12,11,16,17,10,9,8,13,7,15,14,1,2,3,6,5,4/E:(2,3)(6,7)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:31FFFO1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;;s7s8;s7;s8;s10s11;s6;s1s2s3s8;s4s5s6;s13;s13;s16;s17;s18s19;s9;s10;s11;s5;s12;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271220 0.000000 2.271276 2.260517 0.000000 7.765034 7.234710 7.233536 0.000000 6.123773 5.226400 5.224258 2.360035 0.000000 8.444098 7.379856 7.377130 2.359617 2.332745 0.000000 4.883999 4.328113 4.326889 2.975115 1.418057 3.704020 0.000000 2.432691 2.435674 2.435642 5.359144 3.721606 6.053157 2.451326 0.000000 3.724139 2.995413 2.993519 4.373262 2.420045 4.723424 1.418182 1.410856 0.000000 5.070183 5.035723 5.035893 2.884294 2.504232 4.436923 1.423853 2.822634 2.452482 0.000000 2.783990 3.538635 3.540316 5.326185 4.267516 6.538099 2.851050 1.411955 2.457754 2.462937 0.000000 4.195483 4.701966 4.703308 4.241661 3.770859 5.830686 2.447216 2.425151 2.811502 1.409260 1.411570 0.000000 9.838992 8.791363 8.788613 2.993191 3.715227 1.425889 5.032423 7.431197 6.127377 5.574347 7.819552 6.983603 0.000000 1.411907 1.425627 1.425604 6.773877 4.914070 7.195838 3.808314 1.500321 2.496410 4.322560 2.533565 3.812913 8.609898 0.000000 7.410830 6.597138 6.595255 1.264175 1.412505 1.401905 2.538003 4.980605 3.772128 3.064777 5.282150 4.469918 2.540201 6.264527 0.000000 10.770506 9.533884 9.530476 4.391495 4.724820 2.425445 6.119930 8.419242 7.050850 6.834625 8.961247 8.237583 1.421791 9.470054 3.770215 0.000000 10.465006 9.623704 9.621595 2.914485 4.454456 2.508038 5.581014 8.032319 6.844582 5.780150 8.185433 7.153813 1.420359 9.337196 3.072769 2.456795 0.000000 12.144970 10.929126 10.925751 5.390206 6.059011 3.728767 7.428991 9.773760 8.421265 8.030234 10.247709 9.439487 2.456224 10.858843 4.985081 1.408703 2.836987 0.000000 11.876709 11.006403 11.004151 4.277371 5.848755 3.775471 6.992732 9.444020 8.249018 7.158961 9.580969 8.516114 2.442752 10.743459 4.479566 2.812091 1.411751 2.437906 0.000000 12.661652 11.612241 11.609394 5.353623 6.542475 4.264864 7.815796 10.242667 8.960545 8.180502 10.535017 9.572323 2.840946 11.447807 5.281376 2.448117 2.463405 1.414473 1.413197 0.000000 4.072865 2.838066 2.834348 4.897074 2.637452 4.709890 2.187544 2.173223 1.097159 3.451474 3.445312 3.908583 6.135189 2.683678 4.048289 6.865356 7.046806 8.268194 8.416698 8.968335 0.000000 6.135731 6.092757 6.092944 2.160720 2.750284 4.162330 2.175886 3.913521 3.437445 1.090916 3.454334 2.184636 5.091104 5.413328 2.766403 6.443811 5.057675 7.525073 6.384908 7.509319 4.349676 0.000000 2.420031 3.795729 3.798406 6.339445 5.360106 7.628262 3.943904 2.179126 3.446601 3.455502 1.092868 2.187869 8.899622 2.756239 6.360035 10.052229 9.224465 11.333217 10.610991 11.595687 4.343648 4.362365 0.000000 6.192858 5.010322 5.007294 3.245566 1.022271 2.446048 2.066308 3.922945 2.515070 3.377367 4.753916 4.513503 3.865982 4.869120 2.094668 4.604169 4.866618 6.000175 6.199066 6.691541 2.280952 3.751571 5.824294 0.000000 4.836049 5.616020 5.617968 4.665342 4.660032 6.538614 3.434489 3.419274 3.906297 2.162250 2.170597 1.094815 7.571431 4.699685 5.141947 8.893619 7.552240 10.016888 8.855521 10.009293 5.003394 2.504730 2.516872 5.484854 0.000000 8.303662 7.048205 7.044870 3.243559 2.441844 1.022472 3.855134 6.001409 4.606033 4.852144 6.693744 6.186240 2.068239 6.980015 2.085690 2.510112 3.376564 3.916488 4.510919 4.740931 4.356837 4.785558 7.783837 2.112374 7.008700 0.000000 10.517185 9.135472 9.131581 4.899698 4.692757 2.632814 6.110373 8.252669 6.849369 7.021403 8.955229 8.391024 2.188185 9.165550 4.032413 1.098613 3.453014 2.173130 3.910696 3.440795 6.498242 6.795129 10.046317 4.336392 9.150975 2.265050 0.000000 9.951661 9.296485 9.294988 2.199921 4.191201 2.757300 5.109058 7.533712 6.462765 5.066911 7.520539 6.386936 2.176216 8.916371 2.784261 3.443272 1.090802 3.927762 2.186357 3.455215 6.828535 4.227728 8.519749 4.811087 6.677988 3.756699 4.351733 0.000000 12.895402 11.572878 11.569137 6.423580 6.888289 4.593524 8.287544 10.567240 9.186560 8.983750 11.129909 10.390293 3.444778 11.572262 5.920497 2.168681 3.932448 1.095495 3.435296 2.182413 8.930607 8.535879 12.220907 6.705873 11.012668 4.593499 2.491162 5.023200 0.000000 12.448124 11.708480 11.706623 4.704808 6.561666 4.665237 7.586491 10.024462 8.909347 7.563474 10.021459 8.860568 3.430647 11.384599 5.155236 3.907864 2.163932 3.432970 1.095790 2.177004 9.180048 6.683351 11.010625 7.025978 9.072833 5.483866 5.006474 2.504903 4.345061 0.000000 13.751176 12.701909 12.699038 6.367713 7.634577 5.359624 8.897709 11.329726 10.053417 9.220944 11.596772 10.603383 3.935845 12.541767 6.360686 3.441272 3.453971 2.182894 2.183475 1.094904 10.061602 8.509928 12.650759 7.783750 10.999117 5.814403 4.345326 4.359793 2.520030 2.514642 0.000000 C14H11F3N2O 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 0 0 0 0 269.15780959999984 AuxInfo=1/0/N:20,18,19,12,11,16,17,10,9,8,13,7,15,14,1,2,3,6,5,4/E:(2,3)(6,7)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:31FFFO1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5;;s7s8;s7;s8;s10s11;s6;s1s2s3s8;s4s5s6;s13;s13;s16;s17;s18s19;s9;s10;s11;s5;s12;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0827720 0.1055243 0.0979628 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= 10153 NPrTT= 53103 LenC2= 8117 LenP2D= 26282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.88D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1022.79116468799 -1022.61473491770 0.176429770293 -1023.05177612087 -0.437041203172 -1023.11998293156 -0.068206810691 -1023.16915040723 -0.049167475670 -1023.18562149015 -0.016471082919 -1023.18642618655 -0.000804696394 -1023.18651303943 -0.000086852885 -1023.18652623841 -0.000013198978 -1023.18654274821 -0.000016509802 -1023.18654117361 0.000001574605 -1023.18654325893 -0.000002085322 -1023.18654322968 0.000000029253 -1023.18654327805 -0.000000048374 -1023.18654328072 -0.000000002674 -1023.18654328076 -0.000000000039 -1023.18654328079 -0.000000000027 -1023.18654328 17 1.018398720777e+03 -5.205359718466e+03 1.760162153280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921999. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 6.10D+02 1.69D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 1.23D+02 2.77D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 4.89D-01 6.98D-02. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 3.96D-04 2.43D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 1.19D-07 3.98D-05. 18 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 9.43D-12 2.55D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 1.65D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 471 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.899 14.598 174.470 0.005 -0.004 72.524 484.880 18.080 388.471 0.006 -0.014 111.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1766.600S Sun Mar 4 13:46:16 2018 -24.30830 -24.30095 -24.30091 -18.75578 -14.06590 -14.06174 -10.15361 -10.05720 -9.98282 -9.96744 -9.95255 -9.93930 -9.92984 -9.92827 -9.92260 -9.91963 -9.91701 -9.91256 -9.90959 -9.90686 -1.18731 -1.11418 -1.10603 -0.98765 -0.89604 -0.87640 -0.80673 -0.77885 -0.73098 -0.71163 -0.68567 -0.68046 -0.64424 -0.61501 -0.58644 -0.57844 -0.56304 -0.54688 -0.52510 -0.52262 -0.51406 -0.50898 -0.49349 -0.46269 -0.45756 -0.44228 -0.42561 -0.42211 -0.40758 -0.40456 -0.39581 -0.39020 -0.38822 -0.38671 -0.37556 -0.37184 -0.36035 -0.35932 -0.35733 -0.34625 -0.34326 -0.33966 -0.32963 -0.32661 -0.31197 -0.30093 -0.28023 -0.25385 -0.23442 -0.23441 -0.22321 -0.20163 -0.07852 -0.06694 -0.04571 -0.03947 -0.00018 0.00236 0.02983 0.04049 0.04949 0.06008 0.07766 0.09099 0.09692 0.10753 0.11341 0.12466 0.12951 0.13639 0.13934 0.14739 0.15012 0.16377 0.17096 0.17662 0.19932 0.20788 0.21564 0.22802 0.23089 0.23527 0.24346 0.25098 0.25270 0.26860 0.27479 0.27571 0.28260 0.28867 0.29575 0.29767 0.30235 0.31081 0.31540 0.32347 0.32370 0.34277 0.34420 0.34880 0.35280 0.37006 0.37218 0.37437 0.37528 0.38380 0.38881 0.38926 0.39499 0.40159 0.40791 0.41020 0.41710 0.43073 0.43376 0.44146 0.44238 0.46508 0.46769 0.47244 0.48882 0.50412 0.53457 0.54364 0.56255 0.58892 0.59532 0.60363 0.60449 0.61380 0.61969 0.62831 0.65097 0.65654 0.67029 0.68636 0.70350 0.75588 0.76682 0.76711 0.77091 0.78273 0.80214 0.81707 0.84378 0.87455 0.88975 0.89392 0.90736 0.91643 0.92503 0.94462 0.95195 0.95785 0.97196 0.99785 1.01052 1.01602 1.02877 1.03026 1.05218 1.07477 1.08311 1.09630 1.11018 1.12222 1.14286 1.15223 1.18608 1.22645 1.26139 1.28582 1.32199 1.36441 1.38500 1.45094 1.47572 1.50498 1.71943 1.75907 1.86315 2.18832 22.21697 22.29564 22.38867 22.40819 22.53433 22.53816 22.54721 22.55048 22.62440 22.62897 22.66681 22.68262 22.75549 22.76371 31.45163 31.50656 41.53787 52.89459 52.93634 53.06163 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 28 29 30 31 F F F O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.162950 -0.170111 -0.170151 -0.281723 -0.513732 -0.502345 0.511084 0.348274 -0.552632 -0.331329 -0.407192 -0.193493 0.478829 0.250087 0.281130 -0.447092 -0.332230 -0.196739 -0.213222 -0.255963 0.246601 0.316577 0.267381 0.296471 0.237055 0.291275 0.214599 0.305147 0.227780 0.227732 0.230882 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 18 19 20 F F F O N N C C C C C C C C C C C C C C -0.162950 -0.170111 -0.170151 -0.281723 -0.217261 -0.211070 0.511084 0.348274 -0.306031 -0.014752 -0.139811 0.043562 0.478829 0.250087 0.281130 -0.232493 -0.027083 0.031041 0.014510 -0.025081 0.00000 -1.32247077e+00 -6.82176801e-01 -3.42295191e-05 3.05899276e+02 1.45978291e+01 1.74470462e+02 4.88538081e-03 -3.76861246e-03 7.25242461e+01 -26.9356 -14.4223 -5.6793 -0.0003 -0.0002 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