Gaussian 09 GINC-KIMIK2072 CBGUSER 000068869 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 273.17450319999983 0 1 AuxInfo=1/0/N:13,17,18,11,19,20,12,9,6,15,7,21,8,10,14,16,1,5,3,4,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s7s8;s2s8;s7;s10s11;s6;s2s5;s14;s3s4s6;s15;s15;s17;s18;s1s19s20;s6;s9;s11;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31940.inp" -scrdir="/scratch/" chk=000068869.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068869 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 19 16 16 16 14 12 12 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 1 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 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 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 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 R33 R34 R35 1 2 2 3 3 4 5 5 6 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 14 15 15 17 17 18 18 19 19 20 20 21 10 14 16 33 16 8 14 7 13 16 22 9 11 9 10 23 12 12 24 25 26 27 28 15 17 18 19 29 20 30 21 31 21 32 1.3394 1.3656 1.3624 1.3593 0.9809 1.2243 1.374 1.315 1.4935 1.5415 1.5319 1.0989 1.4025 1.4003 1.4022 1.3871 1.0851 1.3894 1.3991 1.0881 1.0828 1.0958 1.0956 1.0953 1.4367 1.3977 1.3978 1.3949 1.0872 1.3948 1.0875 1.3948 1.086 1.3949 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 10 16 8 7 7 7 13 13 16 6 6 9 5 5 9 7 7 8 2 2 8 7 7 12 10 10 11 6 6 6 26 26 27 2 2 5 14 14 17 3 3 4 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 2 3 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 33 14 13 16 22 16 22 22 9 11 11 9 10 10 8 23 23 8 12 12 12 24 24 11 25 25 26 27 28 27 28 28 5 15 15 17 18 18 4 6 6 19 29 29 20 30 30 21 31 31 21 32 32 19 20 20 103.5866 111.8489 103.3168 113.6393 112.518 108.6357 109.0795 107.3265 105.1669 119.3174 119.4446 121.2379 131.4407 109.6567 118.9026 118.0247 121.8022 120.173 107.7867 127.4753 124.7381 121.4591 120.3438 118.1971 115.6375 122.314 122.0485 111.6269 110.7816 111.1551 108.0381 107.3291 107.7367 115.6533 115.1242 129.2225 120.1925 120.2169 119.5905 122.5241 113.0399 124.4346 120.1982 122.0591 117.7427 120.2087 121.1325 118.6588 120.0089 120.041 119.9501 119.9996 120.0364 119.964 119.9996 120.0062 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 14 14 10 10 33 33 14 14 8 8 13 13 16 16 22 22 7 7 7 16 16 16 22 22 22 7 7 13 13 22 22 6 6 11 11 6 6 9 9 5 5 10 10 5 5 9 9 2 2 8 8 7 7 24 24 2 2 5 5 14 14 18 18 14 14 17 17 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 32 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 14 14 16 16 8 8 14 14 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 12 5 15 4 6 9 10 2 15 9 11 9 11 9 11 26 27 28 26 27 28 26 27 28 3 4 3 4 3 4 8 23 8 23 12 24 12 24 7 23 7 23 2 12 2 12 11 25 11 25 10 25 10 25 17 18 17 18 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 1 20 1 20 1 19 1 19 -0.0307 179.9885 0.0322 -179.9163 0.1887 179.7775 179.9995 -0.0023 -0.019 179.9209 61.6243 -118.3762 -62.9683 117.0312 -178.9896 1.0099 -68.7382 51.7086 171.4605 57.6853 178.1321 -62.1161 171.1325 -68.4207 51.3312 -178.1889 1.3907 54.7477 -125.6728 -60.1033 119.4762 179.9908 -0.0604 -0.0086 179.9402 -179.9961 0.0184 0.0034 -179.9821 -179.9958 0.0545 0.0062 -179.9435 0.0217 -179.9968 -179.9799 0.0016 179.971 -0.0181 -0.0068 -179.9959 0.0042 179.9933 179.99 -0.0209 0.0026 -179.9804 -179.9375 0.0795 -179.9841 0.0158 -0.001 179.9988 179.9895 -0.0127 0.0064 -179.9958 -0.0062 -179.9988 179.9939 0.0013 -0.0046 179.9947 179.9976 -0.0031 -179.9865 0.008 0.006 -179.9994 179.992 -0.0026 -0.0074 179.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9270 LenP2D= 30090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.45D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00246 0.00302 0.01541 0.01662 0.01963 0.02071 0.02091 0.02094 0.02108 0.02121 0.02123 0.02136 0.02140 0.02148 0.02155 0.02156 0.02157 0.02157 0.02157 0.02173 0.02188 0.02206 0.02247 0.02762 0.04186 0.04753 0.05136 0.05488 0.05532 0.06265 0.13586 0.14883 0.15956 0.16000 0.16000 0.16002 0.16004 0.16023 0.16047 0.16061 0.16266 0.16558 0.17916 0.19945 0.22003 0.22529 0.23212 0.23576 0.24097 0.24832 0.24850 0.25000 0.25013 0.25093 0.25896 0.26687 0.28386 0.28943 0.29834 0.33822 0.34020 0.34204 0.34267 0.34553 0.35061 0.35101 0.35150 0.35281 0.35437 0.35636 0.35715 0.38616 0.40889 0.41521 0.42162 0.42308 0.42654 0.45405 0.45801 0.45907 0.46084 0.46469 0.46618 0.46803 0.47373 0.47557 0.50739 0.51604 0.54662 0.55128 0.66603 0.98319 RFO step: Lambda=-3.53110901D-07. 1 2 3 0.00123811 0.00000103 0.00000000 0.00000073 0.00000022 0.00000022 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 R33 R34 R35 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 A52 A53 A54 A55 A56 A57 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.65939 2.66763 2.72829 2.64861 1.88281 2.36286 2.68018 2.51116 2.90635 2.92964 2.88661 2.08474 2.67714 2.69603 2.66122 2.69263 2.06776 2.64094 2.67453 2.07064 2.06490 2.08413 2.08528 2.08760 2.75556 2.68683 2.68924 2.66196 2.06635 2.65881 2.06738 2.65776 2.06624 2.66018 2.06623 1.80695 1.90718 1.84244 1.95334 1.91141 1.89184 1.91973 1.91592 1.86950 2.10121 2.07713 2.10452 2.28025 1.90482 2.09811 2.05507 2.11977 2.10826 1.88352 2.24545 2.15420 2.13458 2.07466 2.07394 2.01987 2.13633 2.12697 1.93108 1.91869 1.93687 1.89586 1.88527 1.89502 1.98705 2.04484 2.25130 2.11452 2.07728 2.09138 2.13023 1.94319 2.20969 2.09965 2.08624 2.09730 2.10051 2.07416 2.10852 2.06410 2.12407 2.09502 2.06358 2.12424 2.09537 2.06811 2.06793 2.14715 0.00037 -3.13587 0.00001 3.14052 -0.03404 3.09436 3.13981 0.00061 -0.00039 -3.14074 1.15043 -1.96426 -0.98323 2.18527 -3.01732 0.15118 -1.11544 0.97854 3.07517 1.01345 3.10743 -1.07912 3.06627 -1.12293 0.97371 -1.69772 1.42994 2.43185 -0.72367 0.35044 -2.80508 -3.11115 0.04485 0.00311 -3.12408 3.10852 -0.03661 -0.00611 3.13194 -3.13748 -0.01020 0.00149 3.12877 -0.00062 3.13596 -3.14011 -0.00353 3.13620 -0.00151 0.00072 -3.13700 0.00405 -3.14139 -3.13400 0.00374 0.00751 -3.13420 -3.13536 0.00612 3.14120 0.00023 -0.00027 -3.14124 -3.14136 0.00093 0.00012 -3.14078 0.00000 -3.14133 3.14097 -0.00037 0.00029 -3.14076 3.14118 0.00013 3.14129 0.00044 -0.00056 -3.14141 -3.14144 -0.00059 -0.00038 3.14047 -0.00013 -0.00001 0.00022 -0.00011 0.00007 0.00025 0.00007 0.00009 -0.00002 0.00004 0.00003 0.00002 0.00001 0.00006 -0.00006 0.00016 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00003 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00007 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00003 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00009 -0.00006 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00003 0.00002 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 -0.00028 -0.00017 0.00006 -0.00009 0.00003 0.00001 -0.00004 0.00004 -0.00008 0.00019 0.00021 -0.00005 0.00000 0.00005 0.00001 0.00014 0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 0.00003 0.00006 0.00003 0.00003 0.00006 0.00002 0.00001 0.00014 0.00009 -0.00025 0.00007 -0.00005 0.00005 -0.00006 0.00002 0.00004 -0.00004 0.00000 0.00000 -0.00010 0.00010 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00006 0.00004 -0.00018 0.00012 -0.00002 0.00018 -0.00001 -0.00010 -0.00003 0.00001 0.00003 0.00003 0.00003 -0.00005 0.00007 0.00021 -0.00028 0.00001 0.00008 -0.00009 0.00003 0.00009 -0.00011 0.00010 -0.00011 0.00001 0.00009 -0.00011 0.00003 0.00008 0.00009 -0.00017 -0.00007 -0.00004 0.00012 0.00000 -0.00008 -0.00012 0.00009 0.00007 -0.00012 0.00002 -0.00027 -0.00046 -0.00005 -0.00024 -0.00011 -0.00031 -0.00072 -0.00053 -0.00058 -0.00072 -0.00052 -0.00058 -0.00089 -0.00069 -0.00075 0.00115 0.00111 0.00121 0.00118 0.00129 0.00126 -0.00017 -0.00019 0.00002 0.00000 0.00014 0.00013 -0.00005 -0.00006 0.00000 0.00001 0.00002 0.00004 0.00001 -0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00003 0.00003 0.00002 0.00004 0.00003 0.00038 0.00039 0.00024 0.00025 0.00001 0.00000 -0.00001 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0.00014 0.00000 0.00013 -0.00005 -0.00008 0.00002 -0.00003 0.00002 0.00009 -0.00016 0.00006 0.00005 0.00010 -0.00015 0.00002 -0.00015 0.00013 0.00010 -0.00011 0.00001 -0.00011 -0.00003 -0.00020 0.00027 -0.00004 0.00013 -0.00011 0.00008 0.00004 0.00004 0.00003 -0.00007 -0.00002 0.00036 -0.00035 0.00002 -0.00006 0.00004 0.00002 -0.00001 -0.00001 0.00009 -0.00010 0.00001 0.00009 -0.00013 0.00004 0.00006 0.00010 -0.00016 0.00051 0.00048 -0.00103 -0.00018 -0.00029 -0.00054 -0.00050 -0.00071 0.00109 0.00012 -0.00204 -0.00211 -0.00185 -0.00192 -0.00169 -0.00177 -0.00031 -0.00007 -0.00006 -0.00057 -0.00033 -0.00032 -0.00058 -0.00034 -0.00033 0.00265 0.00238 0.00258 0.00231 0.00250 0.00223 -0.00006 -0.00021 0.00001 -0.00013 0.00005 0.00019 -0.00002 0.00012 -0.00020 -0.00006 0.00003 0.00017 0.00009 0.00012 -0.00010 -0.00007 0.00009 -0.00001 0.00006 -0.00004 -0.00001 0.00009 -0.00015 -0.00005 0.00076 0.00064 0.00176 0.00164 -0.00006 -0.00008 0.00006 0.00004 0.00003 0.00006 -0.00009 -0.00006 0.00000 0.00001 0.00002 0.00003 0.00006 0.00007 0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00005 -0.00004 0.00001 -0.00004 0.00000 2.65903 2.66743 2.72876 2.64840 1.88292 2.36305 2.68024 2.51124 2.90621 2.92974 2.88681 2.08477 2.67716 2.69614 2.66111 2.69293 2.06781 2.64096 2.67449 2.07066 2.06493 2.08412 2.08527 2.08761 2.75544 2.68688 2.68928 2.66191 2.06637 2.65878 2.06739 2.65782 2.06627 2.66024 2.06626 1.80698 1.90717 1.84251 1.95361 1.91114 1.89184 1.91958 1.91605 1.86950 2.10134 2.07708 2.10445 2.28027 1.90478 2.09813 2.05516 2.11961 2.10833 1.88357 2.24555 2.15405 2.13460 2.07450 2.07408 2.01997 2.13622 2.12698 1.93097 1.91866 1.93667 1.89612 1.88524 1.89514 1.98693 2.04492 2.25133 2.11457 2.07731 2.09131 2.13021 1.94355 2.20934 2.09967 2.08618 2.09734 2.10053 2.07415 2.10850 2.06419 2.12396 2.09503 2.06367 2.12411 2.09541 2.06817 2.06803 2.14699 0.00088 -3.13539 -0.00102 3.14034 -0.03433 3.09381 3.13931 -0.00009 0.00070 -3.14063 1.14839 -1.96637 -0.98508 2.18335 -3.01902 0.14941 -1.11576 0.97847 3.07511 1.01288 3.10710 -1.07944 3.06569 -1.12327 0.97338 -1.69508 1.43233 2.43443 -0.72135 0.35294 -2.80285 -3.11121 0.04464 0.00312 -3.12421 3.10857 -0.03642 -0.00613 3.13206 -3.13768 -0.01026 0.00152 3.12895 -0.00053 3.13608 -3.14021 -0.00360 3.13629 -0.00153 0.00077 -3.13705 0.00404 -3.14130 -3.13415 0.00369 0.00827 -3.13356 -3.13360 0.00775 3.14114 0.00015 -0.00021 -3.14120 -3.14133 0.00099 0.00003 -3.14084 0.00000 -3.14132 3.14099 -0.00033 0.00035 -3.14069 3.14121 0.00016 3.14130 0.00040 -0.00056 -3.14145 -3.14147 -0.00058 -0.00042 3.14047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000038 0.005099 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.793318e-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 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 5 6 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 14 15 15 17 17 18 18 19 19 20 20 21 10 14 16 33 16 8 14 7 13 16 22 9 11 9 10 23 12 12 24 25 26 27 28 15 17 18 19 29 20 30 21 31 21 32 1.4073 1.4116 1.4437 1.4016 0.9963 1.2504 1.4183 1.3288 1.538 1.5503 1.5275 1.1032 1.4167 1.4267 1.4083 1.4249 1.0942 1.3975 1.4153 1.0957 1.0927 1.1029 1.1035 1.1047 1.4582 1.4218 1.4231 1.4086 1.0935 1.407 1.094 1.4064 1.0934 1.4077 1.0934 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 16 8 7 7 7 13 13 16 6 6 9 5 5 9 7 7 8 2 2 8 7 7 12 10 10 11 6 6 6 26 26 27 2 2 5 14 14 17 3 3 4 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 2 3 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 33 14 13 16 22 16 22 22 9 11 11 9 10 10 8 23 23 8 12 12 12 24 24 11 25 25 26 27 28 27 28 28 5 15 15 17 18 18 4 6 6 19 29 29 20 30 30 21 31 31 21 32 32 19 20 20 103.5305 109.2734 105.5641 111.9179 109.5157 108.3947 109.9926 109.774 107.1146 120.3906 119.0109 120.5803 130.649 109.138 120.2129 117.7466 121.4537 120.7945 107.9179 128.6546 123.4267 122.3024 118.8691 118.8282 115.7301 122.4029 121.8666 110.6429 109.9328 110.9745 108.6246 108.0182 108.5765 113.8495 117.1607 128.9898 121.1532 119.0194 119.8274 122.053 111.3365 126.6057 120.301 119.5325 120.1665 120.3505 118.8404 120.8091 118.2642 121.7 120.0358 118.2343 121.71 120.0557 118.4938 118.4835 123.0227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 14 14 10 10 33 33 14 14 8 8 13 13 16 16 22 22 7 7 7 16 16 16 22 22 22 7 7 13 13 22 22 6 6 11 11 6 6 9 9 5 5 10 10 5 5 9 9 2 2 8 8 7 7 24 24 2 2 5 5 14 14 18 18 14 14 17 17 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 14 14 16 16 8 8 14 14 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 12 5 15 4 6 9 10 2 15 9 11 9 11 9 11 26 27 28 26 27 28 26 27 28 3 4 3 4 3 4 8 23 8 23 12 24 12 24 7 23 7 23 2 12 2 12 11 25 11 25 10 25 10 25 17 18 17 18 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 1 20 1 20 1 19 1 0.0213 -179.6719 0.0007 179.9387 -1.9505 177.2937 179.8978 0.0352 -0.0222 -179.9512 65.9146 -112.5437 -56.3349 125.2069 -172.8798 8.662 -63.9101 56.0663 176.1945 58.0665 178.0429 -61.8289 175.6846 -64.339 55.7892 -97.2724 81.9297 139.3349 -41.463 20.0787 -160.7192 -178.2559 2.5697 0.1779 -178.9964 178.105 -2.0978 -0.3502 179.447 -179.7645 -0.5844 0.0854 179.2655 -0.0357 179.6772 -179.9151 -0.2022 179.6912 -0.0867 0.041 -179.7369 0.2321 -179.9886 -179.5651 0.2142 0.4301 -179.5766 -179.6428 0.3504 179.9776 0.0133 -0.0157 -179.9799 -179.9864 0.0534 0.0069 -179.9533 0.0001 -179.9851 179.9641 -0.0211 0.0169 -179.9521 179.9763 0.0073 179.9827 0.0252 -0.0319 -179.9894 -179.9912 -0.0337 -0.0217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 273.17450319999983 AuxInfo=1/0/N:13,17,18,11,19,20,12,9,6,15,7,21,8,10,14,16,1,5,3,4,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s7s8;s2s8;s7;s10s11;s6;s2s5;s14;s3s4s6;s15;s15;s17;s18;s1s19s20;s6;s9;s11;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.272454 0.000000 13.198063 7.636917 0.000000 11.254731 5.974134 2.266220 0.000000 6.483844 2.266415 6.775574 5.047770 0.000000 11.425509 5.573841 2.413345 2.442664 5.022144 0.000000 10.018333 4.081614 3.723607 2.820664 3.737388 1.493478 0.000000 7.650581 2.223950 5.705101 4.116147 1.373969 3.774941 2.404419 0.000000 8.984458 3.542574 4.365150 3.016081 2.530629 2.499764 1.402525 1.402187 0.000000 7.549325 1.365551 6.337086 4.818795 2.256981 4.225065 2.731680 1.387085 2.402127 0.000000 9.908919 3.671974 4.696500 3.823771 4.139636 2.499501 1.400319 2.787836 2.442332 2.360115 0.000000 8.739528 2.470645 5.977942 4.762904 3.592712 3.798180 2.441965 2.459880 2.857824 1.389449 1.399067 0.000000 11.895812 6.330123 2.859518 3.507118 5.497827 1.541487 2.540257 4.410902 3.111076 5.049917 3.599682 4.788639 0.000000 5.571673 1.362437 7.770834 5.998712 1.314978 5.869471 4.446959 2.109329 3.495404 2.143612 4.448799 3.506589 6.460511 0.000000 4.134950 2.362751 9.153693 7.309429 2.486489 7.299863 5.883548 3.529026 4.892941 3.487976 5.836666 4.783392 7.843713 1.436723 0.000000 11.875200 6.300590 1.359252 1.224255 5.480376 1.531923 2.515884 4.389445 3.095289 5.020301 3.566926 4.754503 2.503354 6.437207 7.821458 0.000000 3.638160 2.718240 10.138091 8.299648 3.713028 8.182353 6.708893 4.510552 5.912364 4.063636 6.390075 5.147867 8.815012 2.457171 1.397740 8.788780 0.000000 3.638144 3.653958 9.676656 7.808569 2.977704 7.999572 6.684199 4.281008 5.507251 4.599719 6.870308 5.962331 8.404817 2.457495 1.397767 8.387886 2.415969 0.000000 2.368025 4.113125 11.463650 9.577593 4.901236 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5.411395 2.885199 6.624719 5.721598 7.858719 7.108950 8.032056 3.842566 0.000000 11.120257 4.673285 3.997079 4.962678 5.288604 2.729265 2.178431 3.893693 3.451403 3.380502 1.095735 2.167777 3.775159 5.600175 6.996929 3.872051 7.520326 8.049188 8.926659 9.377293 9.731198 2.302091 4.363259 0.000000 9.186769 2.870459 5.972270 6.600953 4.501446 4.752572 3.484426 3.481561 3.996529 2.187167 2.197725 1.092699 5.677154 4.194395 5.345209 5.750097 5.491715 6.633610 6.851541 7.799877 7.858698 4.688162 5.090644 2.520737 0.000000 11.562587 6.339725 4.094037 2.737769 5.152702 2.196653 2.849894 4.226053 2.955653 5.123441 4.089476 5.121688 1.102872 6.256551 7.582454 2.759859 8.705148 7.946132 9.972915 9.313158 10.209174 3.102670 2.567254 4.514703 6.098527 0.000000 11.971029 6.247884 4.499035 4.018535 5.693067 2.188041 2.777108 4.541299 3.479471 4.970911 3.472852 4.571999 1.103481 6.531455 7.906793 3.479889 8.818822 8.529793 10.147539 9.894828 10.597231 2.551443 3.642756 3.587784 5.347381 1.792019 0.000000 13.144837 7.501921 3.735718 3.189959 6.656913 2.202247 3.519427 5.532103 4.212255 6.161071 4.480848 5.771059 1.104713 7.665380 9.061374 2.795974 10.085588 9.557670 11.412715 10.945297 11.767266 2.512999 4.043799 4.475304 6.598418 1.786180 1.792974 0.000000 4.587723 2.480925 9.356312 9.114991 4.059785 8.194184 6.657448 4.623187 6.018479 3.885292 6.142191 4.808641 8.847342 2.731299 2.179425 8.825775 1.093464 3.449636 2.174397 3.934681 3.414146 8.636982 6.742191 6.972654 4.749351 8.697202 8.608571 9.940111 0.000000 4.593949 4.110020 8.684629 7.452871 2.658474 7.639041 6.407929 4.076229 5.087809 4.763676 6.842221 6.159436 7.946995 2.676986 2.173476 7.785446 3.445117 1.094010 3.934208 2.180183 3.418448 8.527795 5.063420 7.933768 6.843681 7.290441 8.065565 8.959602 4.341958 0.000000 2.641080 4.920618 11.675625 11.244852 5.932230 10.574097 9.049815 6.836195 8.242027 6.329741 8.644661 7.333629 11.148197 4.695129 3.456789 11.105194 2.190550 3.933448 1.093405 3.453515 2.170949 11.093188 8.804624 9.500197 7.267590 10.869140 10.926448 12.249064 2.532727 5.027360 0.000000 2.642494 5.916919 11.153149 9.954466 5.084790 10.158488 8.875912 6.486471 7.597455 6.910191 9.162463 8.288612 10.456800 4.669734 3.457175 10.306618 3.934306 2.189141 3.453451 1.093401 2.172313 11.016637 7.605111 10.233503 8.785903 9.788939 10.512328 11.476637 5.027765 2.542041 4.338617 0.000000 12.961859 7.536590 0.996341 2.397239 6.746344 3.287736 4.077837 5.729452 4.604857 6.305811 4.880765 5.986319 4.395262 7.680369 9.002340 1.969519 9.989988 9.480173 11.273252 10.820421 11.616250 3.392917 4.476455 4.931381 6.759913 4.682052 5.333415 4.408340 9.859442 8.914095 12.091494 11.342487 0.000000 0.9544872 0.1076696 0.1016467 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9222 LenP2D= 29826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.78D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -995.571025451371 -995.531051995819 0.039973455551 -995.817734639110 -0.286682643291 -995.636816564589 0.180918074522 -995.906098860686 -0.269282296098 -995.932040052849 -0.025941192163 -995.934093548365 -0.002053495516 -995.934278403531 -0.000184855166 -995.934318307118 -0.000039903587 -995.934321417700 -0.000003110582 -995.934426881198 -0.000105463499 -995.934426884382 -0.000000003183 -995.934427142043 -0.000000257662 -995.934427220822 -0.000000078779 -995.934427234753 -0.000000013931 -995.934427235313 -0.000000000560 -995.934427235391 -0.000000000078 -995.934427235425 -0.000000000034 -995.934427235 18 9.927871178216e+02 -5.351754406715e+03 1.851512229236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12849166e+00 6.34135264e-01 -3.24244323e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 9 8 8 8 7 6 6 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 1 -0.048247596 -0.005654228 0.001465861 -0.010233236 0.037804774 0.009261701 0.027233062 0.004831263 -0.014998640 -0.020793807 -0.020150126 0.030952943 -0.012188207 -0.025754551 -0.005411438 0.019770007 -0.002544154 -0.001303624 0.001329337 -0.014237225 -0.001926548 0.039949104 -0.013093588 -0.005868202 -0.003807802 -0.003023864 -0.001874961 0.024954204 0.033912317 0.006640874 -0.001576089 0.013528763 0.003011423 -0.003304419 0.003075060 0.000473913 0.003264397 -0.000392754 -0.005940053 -0.037610795 -0.026450224 -0.003783961 0.006539597 -0.002487221 -0.000832151 -0.012743319 0.019430884 -0.016648628 -0.009621900 0.012330438 0.003366211 -0.004446482 -0.013382164 -0.002848025 -0.007511136 0.010593847 0.002828579 -0.003781744 -0.012808488 -0.002750276 0.041601899 0.005290372 -0.001195620 0.004285405 0.005062109 -0.000033341 0.001540094 -0.005330385 -0.000230884 0.005270492 0.002172208 0.000544972 -0.002194476 0.006333035 0.001596767 -0.003890109 -0.004302468 -0.001139666 -0.003073152 0.003735858 -0.002807635 0.005159010 -0.000752762 0.000934799 0.005297872 0.001779627 0.000113729 0.005698919 -0.001036975 -0.000500359 -0.004598738 0.003957970 0.001176844 -0.003589609 -0.004978461 -0.000905510 0.001319216 -0.007458886 0.008630910 0.048247596 0.013568906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -995.958173763834 -995.958398473547 -0.000224709712 -995.958398111921 0.000000361626 -995.958400065880 -0.000001953958 -995.958500905475 -0.000100839595 -995.958500624969 0.000000280506 -995.958501125683 -0.000000500714 -995.958501193450 -0.000000067767 -995.958501214642 -0.000000021192 -995.958501216314 -0.000000001671 -995.958501216348 -0.000000000035 -995.958501216376 -0.000000000028 -995.958501216 12 9.913140710045e+02 -5.298836161172e+03 1.825895236506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.283984 -18.842714 -18.818805 -18.774812 -14.017938 -10.044453 -10.008570 -10.005286 -9.977980 -9.952417 -9.945763 -9.938417 -9.935482 -9.934299 -9.932475 -9.932234 -9.931656 -9.930656 -9.925674 -9.920853 -9.899284 -1.112686 -1.038975 -1.024295 -0.944364 -0.866497 -0.811514 -0.797592 -0.749259 -0.722585 -0.706437 -0.690762 -0.672347 -0.620812 -0.605634 -0.589482 -0.567518 -0.564525 -0.540763 -0.530583 -0.499809 -0.479563 -0.473931 -0.458186 -0.451937 -0.440143 -0.428989 -0.420512 -0.418392 -0.410867 -0.403638 -0.402074 -0.401509 -0.396613 -0.385842 -0.361745 -0.360615 -0.356925 -0.352160 -0.347433 -0.341184 -0.329808 -0.320318 -0.318035 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H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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-0.234256 -0.056869 -0.348807 0.548948 0.031684 -0.496439 0.232116 -0.438868 -0.359611 -0.694000 0.071259 0.327449 0.179779 -0.322507 -0.343085 -0.367437 -0.365014 0.323379 0.249696 0.290715 0.240374 0.255294 0.245703 0.229785 0.225440 0.268575 0.278764 0.260069 0.261689 0.377305 0.00000 8.17218846e-01 9.82321686e-01 1.44931180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0772 2.4968 0.3684 3.2687 -118.1931 -115.8245 -118.8735 3.4749 1.6764 -0.9064 -0.5627 1.8059 -1.2431 3.4749 1.6764 -0.9064 143.6434 35.9491 25.9773 -50.1020 33.5953 19.8811 16.7039 -10.5122 13.6699 -28.4119 -11582.8883 -1095.3348 -436.3112 -205.8851 248.0563 165.8869 -4.1011 187.6800 -59.1514 -1923.0165 -1790.9773 -259.1290 -88.9561 83.7237 -70.6854 0 -995.9585012 8.818E-9 8.045E-5 -0.4183785,1.3426093,-0.9242309,2.583497,1.2463817,-0.6739073 C01 [X(C16H12F1N1O3)] 0.8172188 0.9823217 0.1449312 @ 0.000128527 0.000022819 -0.000010983 0.000111589 0.000190055 -0.000002076 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0.000003656 0.000005381 0.000013450 0.000005744 -0.000008787 -0.000005003 0.000010410 0.000004855 0.000004443 -0.000013400 -0.000013107 0.000004181 -0.000067047 0.000039338 273.17450319999983 AuxInfo=1/0/N:13,17,18,11,19,20,12,9,6,15,7,21,8,10,14,16,1,5,3,4,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s7s8;s2s8;s7;s10s11;s6;s2s5;s14;s3s4s6;s15;s15;s17;s18;s1s19s20;s6;s9;s11;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000068869 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12FNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.17450319999983 0 1 AuxInfo=1/0/N:13,17,18,11,19,20,12,9,6,15,7,21,8,10,14,16,1,5,3,4,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s7s8;s2s8;s7;s10s11;s6;s2s5;s14;s3s4s6;s15;s15;s17;s18;s1s19s20;s6;s9;s11;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6127.inp" -scrdir="/scratch/" chk=000068869-Freq.chk nprocshared=8 mem=31GB #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 000068869 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 19 16 16 16 14 12 12 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 1 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 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 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 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| 0.000305 0.000080 0.085442 0.022437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.623719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1485.6683258205 234 552 234 74 74 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 33 33 33 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 0 0 273.17450319999983 AuxInfo=1/0/N:13,17,18,11,19,20,12,9,6,15,7,21,8,10,14,16,1,5,3,4,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s7s8;s2s8;s7;s10s11;s6;s2s5;s14;s3s4s6;s15;s15;s17;s18;s1s19s20;s6;s9;s11;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.461373 0.000000 12.680859 6.967984 0.000000 11.832349 6.761121 2.321203 0.000000 6.562487 2.324157 6.345110 5.423866 0.000000 11.640346 5.713663 2.419860 2.484879 5.124997 0.000000 10.203442 4.176615 3.285402 3.235311 3.791917 1.537973 0.000000 7.803963 2.293616 5.195855 4.569218 1.418291 3.839697 2.418228 0.000000 9.116375 3.626031 4.038747 3.254027 2.568451 2.564537 1.416683 1.408259 0.000000 7.756540 1.411649 5.665547 5.557953 2.316656 4.321812 2.784923 1.424876 2.456209 0.000000 10.136977 3.745044 4.019699 4.546895 4.193988 2.555198 1.426678 2.798192 2.469597 2.381916 0.000000 8.993213 2.531871 5.216198 5.602176 3.654502 3.877450 2.489285 2.485408 2.903834 1.397527 1.415302 0.000000 12.066877 6.420600 3.647529 2.965817 5.598927 1.550298 2.559064 4.463806 3.186731 5.099410 3.590156 4.797328 0.000000 5.657304 1.443750 7.232893 6.593570 1.328848 6.018620 4.551967 2.188327 3.572657 2.242951 4.556326 3.619665 6.579224 0.000000 4.199315 2.476438 8.614264 7.896642 2.516041 7.464938 6.008539 3.626117 4.981717 3.616642 5.977082 4.937138 7.975217 1.458182 0.000000 11.968016 6.391759 1.401584 1.250372 5.471379 1.527527 2.503665 4.365363 3.043127 5.076599 3.634483 4.835806 2.521125 6.494417 7.885273 0.000000 3.697598 2.853598 9.555427 9.072793 3.773662 8.410179 6.895883 4.647701 6.052388 4.232976 6.596344 5.362778 8.987909 2.508575 1.421811 8.933398 0.000000 3.696649 3.778640 9.196202 8.174437 2.992111 8.115903 6.767992 4.355584 5.554838 4.721406 6.983129 6.102527 8.504818 2.482893 1.423084 8.374475 2.461606 0.000000 2.418042 4.262205 10.883991 10.319295 4.966435 9.777090 8.274059 5.976262 7.368038 5.638449 8.004721 6.766348 10.315030 3.795516 2.454967 10.252212 1.408648 2.840420 0.000000 2.419015 4.931664 10.567041 9.533779 4.398008 9.522495 8.165892 5.749678 6.961801 6.014361 8.326522 7.368014 9.893503 3.777557 2.455236 9.765234 2.841272 1.406981 2.473371 0.000000 1.407287 5.087653 11.307295 10.490684 5.179389 10.238893 8.797165 6.400742 7.722988 6.360492 8.738701 7.616652 10.686336 4.250039 2.792028 10.589671 2.416324 2.415616 1.406424 1.407705 0.000000 12.347477 6.175779 2.410415 3.296285 5.938768 1.103197 2.157133 4.574222 3.449997 4.764835 2.591571 4.006099 2.185791 6.691215 8.149205 2.131247 8.973097 8.921006 10.366962 10.320255 10.940454 0.000000 9.390480 4.474516 4.071000 2.670148 2.895579 2.793960 2.195918 2.181349 1.094211 3.453395 3.469212 3.997963 3.125051 4.118093 5.411395 2.885199 6.624719 5.721598 7.858719 7.108950 8.032056 3.842566 0.000000 11.120257 4.673285 3.997079 4.962678 5.288605 2.729264 2.178431 3.893692 3.451403 3.380502 1.095735 2.167777 3.775160 5.600175 6.996929 3.872052 7.520326 8.049188 8.926659 9.377293 9.731198 2.302091 4.363259 0.000000 9.186769 2.870459 5.972270 6.600953 4.501447 4.752572 3.484426 3.481561 3.996529 2.187166 2.197725 1.092698 5.677154 4.194395 5.345208 5.750096 5.491715 6.633610 6.851541 7.799877 7.858698 4.688162 5.090644 2.520737 0.000000 11.562587 6.339726 4.094037 2.737769 5.152703 2.196654 2.849894 4.226053 2.955653 5.123441 4.089476 5.121688 1.102871 6.256551 7.582455 2.759859 8.705148 7.946132 9.972915 9.313158 10.209174 3.102670 2.567254 4.514703 6.098527 0.000000 11.971029 6.247884 4.499035 4.018535 5.693067 2.188042 2.777108 4.541298 3.479471 4.970911 3.472852 4.571999 1.103482 6.531455 7.906792 3.479889 8.818822 8.529792 10.147539 9.894828 10.597231 2.551443 3.642756 3.587785 5.347381 1.792019 0.000000 13.144837 7.501921 3.735719 3.189960 6.656913 2.202248 3.519427 5.532103 4.212255 6.161071 4.480847 5.771059 1.104713 7.665380 9.061374 2.795975 10.085588 9.557670 11.412714 10.945297 11.767265 2.512999 4.043799 4.475304 6.598418 1.786180 1.792973 0.000000 4.587723 2.480925 9.356312 9.114992 4.059785 8.194184 6.657448 4.623188 6.018479 3.885292 6.142191 4.808641 8.847343 2.731299 2.179425 8.825776 1.093465 3.449637 2.174397 3.934680 3.414146 8.636982 6.742191 6.972654 4.749352 8.697203 8.608571 9.940111 0.000000 4.593950 4.110020 8.684629 7.452871 2.658473 7.639041 6.407928 4.076229 5.087809 4.763676 6.842220 6.159436 7.946995 2.676986 2.173476 7.785446 3.445116 1.094009 3.934207 2.180183 3.418447 8.527795 5.063420 7.933768 6.843681 7.290441 8.065565 8.959602 4.341957 0.000000 2.641081 4.920617 11.675625 11.244851 5.932229 10.574097 9.049815 6.836195 8.242026 6.329741 8.644661 7.333629 11.148196 4.695129 3.456789 11.105194 2.190550 3.933449 1.093405 3.453514 2.170950 11.093188 8.804624 9.500196 7.267590 10.869140 10.926448 12.249064 2.532727 5.027360 0.000000 2.642495 5.916918 11.153149 9.954466 5.084789 10.158488 8.875911 6.486471 7.597454 6.910191 9.162463 8.288612 10.456799 4.669734 3.457175 10.306618 3.934305 2.189141 3.453451 1.093401 2.172312 11.016637 7.605110 10.233503 8.785903 9.788939 10.512327 11.476637 5.027765 2.542041 4.338617 0.000000 12.961860 7.536590 0.996341 2.397238 6.746345 3.287736 4.077838 5.729451 4.604857 6.305811 4.880765 5.986319 4.395262 7.680370 9.002340 1.969519 9.989987 9.480173 11.273252 10.820421 11.616250 3.392917 4.476454 4.931381 6.759913 4.682051 5.333415 4.408340 9.859442 8.914095 12.091493 11.342486 0.000000 C16H12FNO3 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 0 0 273.17450319999983 AuxInfo=1/0/N:13,17,18,11,19,20,12,9,6,15,7,21,8,10,14,16,1,5,3,4,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FOOO1N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s7s8;s2s8;s7;s10s11;s6;s2s5;s14;s3s4s6;s15;s15;s17;s18;s1s19s20;s6;s9;s11;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9544871 0.1076696 0.1016467 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= 11325 NPrTT= 59130 LenC2= 9222 LenP2D= 29826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.78D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -995.620151944077 -995.564722640794 0.055429303283 -995.835359560788 -0.270636919994 -995.736304333826 0.099055226962 -995.934999829309 -0.198695495483 -995.956473486082 -0.021473656773 -995.958159807344 -0.001686321262 -995.958366617022 -0.000206809678 -995.958427803692 -0.000061186670 -995.958431432947 -0.000003629255 -995.958468985610 -0.000037552663 -995.958468604602 0.000000381008 -995.958469253118 -0.000000648516 -995.958469285102 -0.000000031984 -995.958469305118 -0.000000020016 -995.958469307014 -0.000000001896 -995.958469307197 -0.000000000183 -995.958469307187 0.000000000010 -995.958469307 18 9.913142075018e+02 -5.298836284102e+03 1.825895281473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676624. IVT= 186544 IEndB= 186544 NGot= 4160749568 MDV= 3782561765 LenX= 3782561765 LenY= 3782506568 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500076. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 9.09D+02 2.50D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.21D+02 3.16D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.20D+00 1.23D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 7.95D-04 2.56D-03. 85 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.83D-07 3.23D-05. 17 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.70D-11 3.83D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.27D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 500 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.153 -14.405 179.558 -5.185 -10.546 99.826 611.694 -26.369 411.044 -11.686 -42.564 155.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1718.600S Sat Jun 3 18:42:32 2017 -24.28398 -18.84271 -18.81881 -18.77481 -14.01793 -10.04445 -10.00857 -10.00528 -9.97798 -9.95241 -9.94576 -9.93841 -9.93548 -9.93430 -9.93247 -9.93223 -9.93166 -9.93066 -9.92567 -9.92085 -9.89929 -1.11269 -1.03897 -1.02430 -0.94436 -0.86650 -0.81151 -0.79759 -0.74926 -0.72258 -0.70644 -0.69076 -0.67235 -0.62081 -0.60563 -0.58948 -0.56752 -0.56452 -0.54076 -0.53058 -0.49981 -0.47956 -0.47393 -0.45818 -0.45194 -0.44014 -0.42899 -0.42051 -0.41839 -0.41087 -0.40364 -0.40207 -0.40151 -0.39661 -0.38584 -0.36174 -0.36061 -0.35693 -0.35216 -0.34743 -0.34118 -0.32981 -0.32032 -0.31803 -0.31552 -0.31325 -0.30470 -0.28362 -0.25652 -0.25338 -0.24794 -0.24180 -0.22739 -0.21283 -0.09763 -0.06503 -0.06175 -0.04730 -0.03233 0.00422 0.03185 0.03875 0.05662 0.08117 0.08808 0.09110 0.09646 0.10353 0.11077 0.11341 0.12354 0.13348 0.13591 0.14054 0.14467 0.15460 0.15932 0.16446 0.16600 0.16851 0.17270 0.18352 0.19629 0.21305 0.22315 0.22443 0.23394 0.24065 0.24229 0.24517 0.25014 0.26216 0.27387 0.28523 0.28696 0.29165 0.30157 0.30617 0.31414 0.31523 0.32159 0.32447 0.33652 0.33694 0.34136 0.34555 0.35324 0.35596 0.36175 0.36954 0.37690 0.37852 0.38378 0.38742 0.39339 0.39894 0.40469 0.40808 0.40928 0.41794 0.42495 0.43107 0.44562 0.45191 0.46089 0.47139 0.48059 0.48449 0.48877 0.50294 0.51743 0.52190 0.54116 0.55458 0.57234 0.58979 0.60028 0.60524 0.61569 0.62918 0.63914 0.64150 0.64953 0.65873 0.67276 0.68655 0.70017 0.72606 0.74320 0.76216 0.76805 0.79845 0.80178 0.80758 0.82981 0.85364 0.87642 0.88510 0.88686 0.89881 0.91096 0.93032 0.94307 0.94952 0.96009 0.96970 0.97376 0.98801 1.00682 1.03065 1.03857 1.05550 1.06019 1.09406 1.10257 1.11779 1.12611 1.13444 1.17791 1.18199 1.19315 1.21116 1.23835 1.31030 1.34300 1.36923 1.43995 1.44882 1.49714 1.60997 1.69893 1.77854 1.91901 22.24998 22.36009 22.43150 22.45632 22.52802 22.54538 22.55529 22.56740 22.58546 22.62969 22.65887 22.66301 22.67250 22.70302 22.75262 22.77272 31.54693 41.44560 41.52231 41.53233 52.97912 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 32 33 F O O O N C C 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 H -0.197772 -0.266092 -0.407308 -0.234284 -0.056897 -0.348792 0.549164 0.031676 -0.496483 0.232081 -0.438965 -0.359563 -0.694029 0.071351 0.327465 0.179783 -0.322527 -0.343091 -0.367422 -0.365013 0.323351 0.249680 0.290692 0.240395 0.255278 0.245698 0.229789 0.225442 0.268572 0.278764 0.260067 0.261688 0.377303 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 21 F O O O N C C C C C C C C C C C C C C C C -0.197772 -0.266092 -0.030005 -0.234284 -0.056897 -0.099112 0.549164 0.031676 -0.205791 0.232081 -0.198570 -0.104285 0.006901 0.071351 0.327465 0.179783 -0.053955 -0.064328 -0.107355 -0.103325 0.323351 0.00000 -8.08141041e-01 9.95666671e-01 -9.69378221e-02 3.53152872e+02 -1.44049225e+01 1.79557536e+02 -5.18501234e+00 -1.05457660e+01 9.98262987e+01 -10.6914 -4.9607 -2.6715 0.0003 0.0005 0.0008 25.4244 30.6862 43.0794 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1563 30.6793 43.0445 54.4896 61.7106 81.2290 122.7470 152.2660 197.1295 217.2138 228.0558 255.0974 261.3674 273.9639 338.5360 349.0823 388.7458 397.5856 412.4249 413.7337 438.9332 509.1462 512.0204 527.0618 569.8794 603.7845 622.3327 625.6623 627.5977 641.6925 679.7250 706.9925 734.2487 754.6203 766.2736 789.0349 806.5200 816.1113 824.3793 828.3088 847.1630 848.6779 913.6285 925.5648 948.3969 966.1680 976.3590 978.3052 1001.6685 1008.7687 1034.8087 1065.0800 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