Gaussian 09 GINC-KIMIK2028 CBGUSER 000238363 EM64L-G09RevD.01 11-Jan-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 226.16599999999988 0 1 AuxInfo=1/0/N:15,13,14,16,18,10,11,12,6,5,17,7,8,4,9,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.2,18.1/rA:33OO1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s1s2s4;s7;s7;s8;s10;s11;s13s14;s12;s3;s16s17;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20669.inp" -scrdir="/scratch/" chk=000238363.chk nprocshared=4 mem=7GB #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 000238363 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 16 16 14 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 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 9 31 9 8 17 5 7 9 19 6 20 21 8 22 23 10 11 12 13 24 14 25 16 26 15 27 15 28 29 18 30 18 32 33 1.3756 0.9947 1.2074 1.3626 1.3588 1.5425 1.5132 1.5176 1.1262 1.5336 1.1098 1.1102 1.5059 1.1132 1.111 1.403 1.4023 1.4105 1.3966 1.0929 1.398 1.0888 1.3954 1.087 1.399 1.0893 1.3981 1.0891 1.0884 1.399 1.09 1.4034 1.0963 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 5 5 5 7 7 9 4 4 4 6 6 20 5 5 5 8 8 22 4 4 10 3 3 6 1 1 2 7 7 13 7 7 14 8 8 16 10 10 15 11 11 15 13 13 14 12 12 18 3 3 18 16 16 17 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 17 7 9 19 9 19 19 6 20 21 20 21 21 8 22 23 22 23 23 10 11 11 6 12 12 2 4 4 13 24 24 14 25 25 16 26 26 15 27 27 15 28 28 14 29 29 18 30 30 18 32 32 17 33 33 113.0081 118.2964 111.9602 108.6783 108.728 109.7325 109.6465 108.0037 111.3148 109.8551 109.7167 110.3813 109.4389 105.9926 110.6706 110.0306 110.5086 110.054 109.8336 105.6272 120.7508 119.4299 119.8122 116.5958 122.0861 121.3179 119.9026 109.3148 130.7794 119.983 119.9186 120.0939 119.9288 120.3688 119.7023 118.8086 120.325 120.8664 120.2034 119.7865 120.01 120.2261 119.778 119.9958 119.8461 120.0665 120.0872 119.5473 120.226 120.2267 122.8004 115.8065 121.3931 118.4611 120.9208 120.6181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 17 17 8 8 7 7 7 9 9 9 19 19 19 5 5 9 9 19 19 5 5 7 7 19 19 4 4 4 20 20 20 21 21 21 5 5 22 22 23 23 4 4 11 11 4 4 10 10 3 3 6 6 7 7 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 30 30 3 3 32 32 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 9 9 8 8 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 2 4 6 12 18 32 6 20 21 6 20 21 6 20 21 10 11 10 11 10 11 1 2 1 2 1 2 8 22 23 8 22 23 8 22 23 3 12 3 12 3 12 13 24 13 24 14 25 14 25 16 26 16 26 15 27 15 27 15 28 15 28 18 30 18 30 14 29 14 29 13 29 13 29 17 33 17 33 16 33 16 33 -1.067 179.5125 -179.9177 -0.0985 -0.0256 179.9746 64.4836 -58.0887 -174.2299 -174.1443 63.2834 -52.8578 -56.8144 -179.3866 64.4722 70.329 -108.6983 -50.4335 130.5392 -168.9043 12.0684 124.8513 -54.4852 -112.4216 68.2419 7.0606 -172.2759 -179.4144 58.7392 -57.5239 -57.1456 -178.992 64.7449 59.137 -62.7094 -178.9725 -106.1372 74.0421 15.6954 -164.1253 131.5768 -48.2439 -178.9334 1.8414 0.0902 -179.135 178.8641 -1.2757 -0.1724 179.6878 0.1493 -179.7936 179.96 0.0172 0.0878 -179.7726 179.3116 -0.5487 0.0772 179.9609 -179.7839 0.0997 -0.0748 179.9553 179.8677 -0.1022 -0.1833 179.992 179.6768 -0.148 0.1005 179.9253 -179.7828 0.0419 -0.041 179.9944 179.9289 -0.0357 0.0952 -179.9401 -179.9051 0.0596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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= 9591 NPrTT= 49251 LenC2= 8542 LenP2D= 27981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.92D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00163 0.00298 0.00336 0.00520 0.01467 0.01798 0.01947 0.01992 0.02044 0.02073 0.02082 0.02093 0.02104 0.02109 0.02111 0.02114 0.02116 0.02123 0.02141 0.02197 0.02246 0.02591 0.03633 0.04174 0.04375 0.04606 0.04762 0.05178 0.05316 0.06276 0.08149 0.08805 0.12064 0.12833 0.14040 0.15687 0.15923 0.15987 0.16000 0.16000 0.16001 0.16006 0.16016 0.16038 0.16052 0.18238 0.20744 0.21546 0.21999 0.22006 0.22033 0.22460 0.23345 0.23544 0.24759 0.24936 0.25019 0.26469 0.28415 0.29408 0.30568 0.30999 0.31754 0.32178 0.32567 0.32666 0.32757 0.33931 0.34108 0.34538 0.34818 0.34894 0.34918 0.34994 0.35057 0.35258 0.35316 0.41106 0.41541 0.41726 0.41909 0.44036 0.44701 0.45279 0.45389 0.45852 0.45962 0.46267 0.48666 0.51712 0.52321 0.84590 RFO step: Lambda=-3.09826665D-09. 1 2 3 0.00191598 0.00000224 0.00000000 0.00000143 0.00000004 0.00000004 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 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 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 2.64874 1.88328 2.36484 2.59492 2.57642 2.94313 2.90427 2.88227 2.08695 2.92807 2.08928 2.09022 2.86767 2.09314 2.08767 2.68194 2.67672 2.68048 2.66840 2.07173 2.67183 2.07263 2.67047 2.06944 2.67403 2.07104 2.67109 2.07086 2.07074 2.67068 2.07005 2.67258 2.07237 2.06846 1.90477 2.06305 1.96708 1.90999 1.90576 1.90958 1.89537 1.87371 1.95848 1.90576 1.91039 1.92742 1.88986 1.86972 1.94650 1.89682 1.92296 1.89225 1.92369 1.87993 2.10796 2.09781 2.07724 2.02635 2.12557 2.13121 2.12670 1.94629 2.21016 2.10095 2.08677 2.09531 2.10548 2.08637 2.09133 2.08393 2.08988 2.10937 2.10000 2.08966 2.09351 2.09577 2.09121 2.09620 2.08689 2.09844 2.09784 2.07572 2.10237 2.10509 2.15550 2.02048 2.10721 2.06259 2.11942 2.10117 -0.02473 3.10945 3.13159 0.00097 0.00072 3.13921 1.07160 -1.07133 -3.11302 -3.08260 1.05766 -0.98403 -1.03633 3.10392 1.06224 1.10911 -2.01215 -1.02011 2.14181 -3.06021 0.10172 2.35422 -0.79522 -1.76583 1.36792 0.28790 -2.86154 3.04166 0.95663 -1.09937 -1.11088 3.08727 1.03128 0.93122 -1.15382 3.07337 -1.18924 1.94133 0.89850 -2.25411 2.95221 -0.20040 -3.11513 0.04561 0.00637 -3.11608 3.11402 -0.03009 -0.00760 3.13148 -0.00189 3.14110 -3.13184 0.01115 -0.00046 -3.13648 3.12189 -0.01413 0.00292 -3.14094 -3.13616 0.00317 0.00109 -3.13991 3.14128 0.00028 -0.00430 -3.14051 3.13171 -0.00450 0.00307 3.13929 -3.13625 -0.00004 0.00048 -3.14044 3.14148 0.00056 -0.00145 3.13948 -3.13979 0.00114 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00005 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00007 0.00000 0.00003 -0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00006 0.00011 -0.00005 0.00024 0.00023 0.00027 0.00023 0.00022 0.00027 0.00022 0.00021 0.00025 -0.00005 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 0.00011 0.00009 0.00013 0.00010 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0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00016 -0.00003 0.00012 -0.00004 0.00000 -0.00002 -0.00005 0.00000 -0.00003 -0.00006 0.00000 -0.00002 -0.00005 -0.00005 -0.00006 -0.00008 -0.00009 -0.00004 -0.00005 0.00004 0.00000 0.00009 0.00004 0.00004 -0.00001 -0.00077 -0.00077 -0.00066 -0.00073 -0.00073 -0.00062 -0.00077 -0.00077 -0.00066 0.00325 0.00345 0.00323 0.00342 0.00305 0.00324 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00007 -0.00022 -0.00027 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00005 0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00008 0.00003 0.00009 0.00005 -0.00014 -0.00010 0.00002 0.00006 2.64867 1.88326 2.36485 2.59492 2.57639 2.94307 2.90430 2.88228 2.08696 2.92801 2.08928 2.09022 2.86768 2.09319 2.08767 2.68194 2.67672 2.68046 2.66840 2.07173 2.67183 2.07263 2.67048 2.06943 2.67403 2.07104 2.67109 2.07086 2.07074 2.67066 2.07005 2.67259 2.07237 2.06846 1.90481 2.06307 1.96712 1.91001 1.90575 1.90954 1.89535 1.87371 1.95849 1.90578 1.91043 1.92742 1.88980 1.86972 1.94658 1.89676 1.92310 1.89225 1.92366 1.87979 2.10797 2.09780 2.07724 2.02627 2.12557 2.13129 2.12673 1.94629 2.21013 2.10095 2.08676 2.09531 2.10548 2.08637 2.09134 2.08393 2.08990 2.10936 2.10000 2.08966 2.09351 2.09578 2.09121 2.09620 2.08689 2.09844 2.09784 2.07573 2.10237 2.10509 2.15549 2.02048 2.10721 2.06259 2.11942 2.10117 -0.02471 3.10942 3.13175 0.00094 0.00084 3.13917 1.07160 -1.07136 -3.11307 -3.08260 1.05763 -0.98409 -1.03633 3.10390 1.06218 1.10906 -2.01221 -1.02019 2.14173 -3.06025 0.10167 2.35426 -0.79522 -1.76574 1.36796 0.28794 -2.86155 3.04090 0.95586 -1.10003 -1.11160 3.08654 1.03066 0.93045 -1.15459 3.07271 -1.18599 1.94478 0.90173 -2.25069 2.95526 -0.19716 -3.11513 0.04558 0.00638 -3.11610 3.11403 -0.03007 -0.00759 3.13149 -0.00191 3.14103 -3.13206 0.01087 -0.00048 -3.13651 3.12190 -0.01413 0.00290 -3.14094 -3.13617 0.00317 0.00109 -3.13992 3.14133 0.00031 -0.00428 -3.14051 3.13174 -0.00449 0.00308 3.13931 -3.13626 -0.00003 0.00056 -3.14040 3.14157 0.00061 -0.00159 3.13938 -3.13977 0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.009231 0.001916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.813906e-09 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 9 31 9 8 17 5 7 9 19 6 20 21 8 22 23 10 11 12 13 24 14 25 16 26 15 27 15 28 29 18 30 18 32 33 1.4017 0.9966 1.2514 1.3732 1.3634 1.5574 1.5369 1.5252 1.1044 1.5495 1.1056 1.1061 1.5175 1.1076 1.1047 1.4192 1.4165 1.4184 1.4121 1.0963 1.4139 1.0968 1.4132 1.0951 1.415 1.0959 1.4135 1.0959 1.0958 1.4133 1.0954 1.4143 1.0967 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 5 5 5 7 7 9 4 4 4 6 6 20 5 5 5 8 8 22 4 4 10 3 3 6 1 1 2 7 7 13 7 7 14 8 8 16 10 10 15 11 11 15 13 13 14 12 12 18 3 3 18 16 16 17 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 17 7 9 19 9 19 19 6 20 21 20 21 21 8 22 23 22 23 23 10 11 11 6 12 12 2 4 4 13 24 24 14 25 25 16 26 26 15 27 27 15 28 28 14 29 29 18 30 30 18 32 32 17 33 33 109.1352 118.2043 112.7053 109.4346 109.1918 109.4106 108.5966 107.3557 112.2129 109.1918 109.4575 110.433 108.281 107.127 111.5262 108.6796 110.1775 108.4178 110.2195 107.7119 120.7774 120.1955 119.017 116.101 121.7865 122.1094 121.851 111.5144 126.633 120.3756 119.563 120.0522 120.6353 119.5399 119.8246 119.4005 119.7415 120.8579 120.3213 119.7285 119.9494 120.0791 119.8174 120.1034 119.5702 120.2317 120.1975 118.9303 120.4572 120.6125 123.5008 115.7649 120.734 118.1776 121.4341 120.3884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 17 17 8 8 7 7 7 9 9 9 19 19 19 5 5 9 9 19 19 5 5 7 7 19 19 4 4 4 20 20 20 21 21 21 5 5 22 22 23 23 4 4 11 11 4 4 10 10 3 3 6 6 7 7 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 30 30 3 3 32 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 9 9 8 8 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 2 4 6 12 18 32 6 20 21 6 20 21 6 20 21 10 11 10 11 10 11 1 2 1 2 1 2 8 22 23 8 22 23 8 22 23 3 12 3 12 3 12 13 24 13 24 14 25 14 25 16 26 16 26 15 27 15 27 15 28 15 28 18 30 18 30 14 29 14 29 13 29 13 29 17 33 17 33 16 33 16 -1.4169 178.1584 179.4269 0.0558 0.0414 179.8634 61.398 -61.3828 -178.3627 -176.6199 60.5992 -56.3807 -59.3776 177.8416 60.8616 63.5476 -115.2875 -58.448 122.7169 -175.3371 5.8278 134.8867 -45.5629 -101.1746 78.3758 16.4952 -163.9544 174.2745 54.8108 -62.9891 -63.6485 176.8878 59.0878 53.3548 -66.1089 176.0911 -68.1386 111.2303 51.4801 -129.151 169.1492 -11.482 -178.4839 2.6134 0.3647 -178.538 178.42 -1.7238 -0.4355 179.4206 -0.108 179.9719 -179.4412 0.6386 -0.0264 -179.7072 178.871 -0.8099 0.1672 -179.9626 -179.6886 0.1817 0.0627 -179.9033 179.9819 0.0159 -0.2461 -179.9377 179.434 -0.2576 0.1762 179.8679 -179.6937 -0.002 0.0277 -179.9338 179.9937 0.0322 -0.0832 179.8787 -179.8967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:15,13,14,16,18,10,11,12,6,5,17,7,8,4,9,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.2,18.1/rA:33OO1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s1s2s4;s7;s7;s8;s10;s11;s13s14;s12;s3;s16s17;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237433 0.000000 6.446584 6.321280 0.000000 2.361402 2.480792 4.716828 0.000000 3.474537 3.043006 3.402409 1.542498 0.000000 4.685890 4.528172 2.441669 2.539864 1.533588 0.000000 3.360396 3.136118 5.489997 1.513235 2.532777 3.064315 0.000000 5.873990 5.446139 1.362622 3.872237 2.500006 1.505892 4.429611 0.000000 1.375602 1.207400 5.770659 1.517559 2.486284 3.857652 2.478618 4.984400 0.000000 4.085540 3.089577 6.207133 2.535630 3.197002 3.872639 1.403014 4.984473 2.970526 0.000000 4.166426 4.441305 5.911956 2.518304 3.518832 3.529833 1.402345 4.960319 3.628994 2.427211 0.000000 6.672612 5.785080 2.426530 4.609860 3.207904 2.542685 4.913346 1.410480 5.584134 5.088844 5.566313 0.000000 5.299648 4.370022 7.184297 3.816283 4.463576 4.858105 2.424310 5.913184 4.298011 1.396575 2.798141 5.867253 0.000000 5.363619 5.409274 6.931298 3.805623 4.699129 4.590045 2.424305 5.892457 4.776799 2.797373 1.398004 6.284023 2.420485 0.000000 5.844912 5.383440 7.509345 4.314552 5.086771 5.162740 2.801515 6.318030 5.049687 2.423500 2.424275 6.420785 1.398981 1.398127 0.000000 7.876862 6.934126 2.807528 5.929201 4.460140 3.808882 6.303686 2.415223 6.814286 6.426775 6.949943 1.395359 7.166079 7.636735 7.737153 0.000000 7.648860 7.348591 1.358764 5.969838 4.558051 3.695106 6.718281 2.336301 6.927975 7.299900 7.185883 2.755959 8.235112 8.134092 8.618039 2.407889 0.000000 8.323585 7.655580 2.425229 6.524559 5.029758 4.270230 7.106727 2.765005 7.421953 7.436749 7.675521 2.414424 8.270510 8.484643 8.760783 1.398973 1.403397 0.000000 2.336245 3.311943 4.742388 1.126220 2.182479 2.751334 2.168926 4.153016 2.151245 3.449204 2.596991 5.147602 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3.617899 2.434923 4.933886 5.891589 0.000000 6.064452 4.991074 7.771934 4.744042 5.213462 5.586683 3.446932 6.592038 5.092519 2.174820 3.916343 6.602659 1.095949 3.438300 2.179877 7.844552 8.798138 8.881639 5.586378 4.718235 6.236047 6.261806 4.822775 2.504589 5.013106 5.841548 0.000000 5.982192 6.503709 7.856205 4.737186 5.702402 5.454716 3.448519 6.827901 5.702019 3.921309 2.177326 7.262969 3.439507 1.095852 2.180053 8.653176 9.100300 9.504043 4.697321 6.065309 6.645895 5.338757 4.712362 5.017456 2.504255 6.677896 4.346971 0.000000 6.802357 6.532345 8.602479 5.476456 6.229143 6.189133 3.939878 7.386401 6.174074 3.445361 3.443494 7.474667 2.182772 2.181007 1.095787 8.811266 9.731080 9.877032 5.919158 6.138115 7.298979 6.510892 5.270619 4.350289 4.347801 6.658087 2.513903 2.514281 0.000000 9.263843 8.097825 3.931644 7.074172 5.650728 4.748403 7.322624 3.442877 8.075443 7.292602 7.957687 2.183184 7.890876 8.509842 8.479584 1.095423 3.428905 2.184940 7.525256 5.395741 5.862205 5.432428 4.782637 7.092541 8.254619 2.530107 8.137597 9.175778 9.125416 0.000000 0.996587 2.391939 6.965616 3.286948 4.365243 5.714035 4.109656 6.831588 1.968148 4.681958 4.892869 7.941826 5.822662 5.996816 6.403825 9.043925 8.152249 9.144414 3.389469 4.662166 4.281770 5.752526 6.131558 4.544948 4.933425 8.085368 6.479619 6.756038 7.390122 9.945715 0.000000 7.844550 7.341452 2.088372 6.386647 5.001551 4.542332 7.448812 3.320481 7.098297 8.018661 8.149677 3.860701 9.147610 9.264004 9.721759 3.430688 1.096654 2.188162 6.411073 5.311834 4.383258 4.650469 5.432474 7.776246 8.005856 4.954781 9.731599 9.921046 10.671197 4.353895 8.449898 0.000000 9.480751 8.534465 3.425206 7.636580 6.114914 5.402499 8.343362 3.886987 8.472534 8.587794 9.052814 3.439304 9.481997 9.905971 10.106690 2.192926 2.182759 1.094582 7.896637 6.081068 5.856431 5.825609 5.917380 8.299914 9.125376 4.362050 9.866629 10.576969 10.909009 2.541943 10.103290 2.528421 0.000000 0.6192910 0.2211427 0.1834681 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= 205 206 206 206 206 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 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= 9591 NPrTT= 49251 LenC2= 8498 LenP2D= 27745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.75D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.453257494141 -784.494700501390 -0.041443007249 -784.676860125815 -0.182159624426 -783.877895630979 0.798964494836 -784.678713705708 -0.800818074729 -784.766130591512 -0.087416885805 -784.767168688771 -0.001038097259 -784.767337977730 -0.000169288959 -784.767375262471 -0.000037284741 -784.767378189290 -0.000002926819 -784.767416974909 -0.000038785619 -784.767417223479 -0.000000248570 -784.767417235838 -0.000000012359 -784.767417385350 -0.000000149511 -784.767417399811 -0.000000014461 -784.767417400737 -0.000000000926 -784.767417400805 -0.000000000068 -784.767417400830 -0.000000000024 -784.767417401 18 7.815955731532e+02 -4.247025952757e+03 1.471460153660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16307363e-01 -5.41651162e-01 1.56768280e-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 8 8 7 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 1 1 1 -0.009695611 0.019689874 -0.022916461 0.004927448 -0.011574680 0.069611329 0.000258726 0.005329080 -0.005739137 0.001709369 0.007663861 -0.006944155 0.004495939 0.002731752 0.005939308 -0.003294024 -0.005128799 -0.008900921 0.002580078 0.006791739 -0.003930833 -0.003020165 -0.000258820 -0.007540229 -0.001087716 0.006792147 -0.053590117 0.003542721 0.002122677 0.009108604 -0.000200326 0.000996680 -0.004245029 -0.005124934 0.000705923 0.000137468 -0.001714984 -0.004514907 0.008712103 -0.003507194 -0.004647938 -0.009560927 -0.005866342 -0.009122112 0.000239358 0.002852366 -0.007383739 0.009638380 0.002420869 0.003569096 -0.003244742 0.008719710 0.002126972 -0.002390197 -0.000243000 -0.004344299 0.013416052 -0.001540986 0.000404912 -0.001704330 -0.000543542 -0.001401808 -0.001401760 0.003853121 -0.000140406 0.005316371 0.000043857 0.002187469 0.003330354 0.000410688 0.001031372 0.001375311 0.001407064 0.003197096 -0.003856058 -0.004511215 -0.002519143 0.002332427 -0.001078397 -0.002045013 0.003848333 -0.001588791 -0.002029889 -0.003920253 -0.002837082 -0.004236377 -0.000042753 0.001104247 -0.002486380 0.002768074 0.001293405 -0.002814396 0.003390678 0.000423581 -0.000191751 0.000207338 0.005811118 -0.000500192 0.000556412 0.069611329 0.010368385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.776857506548 -784.776898740703 -0.000041234155 -784.776898938432 -0.000000197730 -784.776899083770 -0.000000145337 -784.776899151264 -0.000000067494 -784.776899159400 -0.000000008137 -784.776899159524 -0.000000000123 -784.776899159613 -0.000000000089 -784.776899159598 0.000000000015 -784.776899160 9 7.808590573352e+02 -4.217094030215e+03 1.457012913295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -18.812307 -18.767844 -13.996408 -10.037816 -9.946170 -9.937531 -9.928124 -9.926698 -9.922894 -9.917807 -9.916686 -9.910276 -9.909556 -9.909310 -9.909250 -9.905761 -9.901350 -9.899089 -1.017556 -0.937198 -0.864928 -0.785803 -0.743913 -0.731494 -0.712824 -0.677355 -0.670041 -0.646170 -0.586608 -0.572082 -0.557267 -0.550702 -0.537677 -0.510091 -0.467650 -0.463017 -0.451368 -0.438839 -0.422855 -0.417700 -0.411152 -0.401109 -0.395875 -0.390716 -0.379055 -0.374112 -0.366346 -0.359646 -0.345034 -0.341947 -0.337553 -0.323088 -0.318100 -0.311015 -0.305511 -0.297256 -0.290606 -0.276809 -0.258224 -0.237589 -0.233949 -0.229030 -0.220899 -0.202130 -0.063571 -0.059303 -0.048162 -0.041734 -0.032644 0.038109 0.077453 0.090154 0.093300 0.095228 0.100938 0.110233 0.112539 0.123339 0.126067 0.129864 0.132101 0.140117 0.145232 0.153316 0.157843 0.169216 0.176618 0.180203 0.187322 0.193538 0.204407 0.211889 0.216263 0.229452 0.233069 0.237777 0.249286 0.253690 0.261586 0.266956 0.277334 0.278573 0.288734 0.291223 0.305390 0.314551 0.321470 0.325330 0.329027 0.333964 0.342938 0.348658 0.356276 0.358301 0.363656 0.366327 0.377566 0.380479 0.383428 0.387725 0.390675 0.402678 0.407308 0.412818 0.423572 0.435750 0.436168 0.451649 0.457538 0.458265 0.468297 0.477934 0.491220 0.497556 0.513640 0.534818 0.544681 0.551899 0.561651 0.567500 0.586951 0.595628 0.602975 0.609311 0.616212 0.629159 0.645260 0.651646 0.666016 0.677956 0.688232 0.700181 0.710044 0.742054 0.757360 0.780793 0.798856 0.820505 0.841788 0.854181 0.876612 0.886955 0.898323 0.911911 0.913266 0.928603 0.957398 0.971436 0.988985 1.014202 1.027265 1.038951 1.047431 1.065091 1.087801 1.099021 1.133073 1.147523 1.177386 1.190217 1.218094 1.237689 1.258558 1.291031 1.333423 1.354231 1.402110 1.447865 1.492413 1.515429 1.611108 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13239 0.85934 0.95700 0.88723 1.18348 1.06658 1.18966 0.42479 0.29181 0.41647 1.13254 0.85915 0.97643 0.85344 1.10066 1.22370 1.05163 0.39997 0.43120 0.20653 1.15977 0.83029 0.88857 0.75188 0.95919 1.06979 0.89230 -0.05678 0.24180 0.29292 1.17426 0.81398 0.72182 0.66990 0.87271 0.85911 0.92048 0.05596 0.05046 0.16965 1.17431 0.81419 0.72526 0.64700 0.84232 0.90208 0.90735 0.08522 0.16403 0.16986 1.17424 0.81410 0.72333 0.68222 0.86529 0.91073 0.90682 0.06332 0.17374 0.17083 1.17441 0.81395 0.75505 0.40494 0.81561 0.83809 0.92190 0.08433 -0.01910 -0.26370 1.17447 0.81395 0.76929 0.38327 0.90536 0.85989 0.77377 -0.10730 0.04560 0.18664 1.17471 0.81379 0.80806 0.27590 0.73743 0.81898 0.85487 0.16128 0.12819 0.08010 1.17438 0.81402 0.75125 0.55976 0.81695 0.86698 0.93207 0.19030 0.11129 0.16009 1.17440 0.81405 0.75325 0.54708 0.81545 0.86916 0.92627 0.18957 0.15310 0.18741 1.17439 0.81406 0.75374 0.53429 0.92159 0.90249 0.79216 0.08689 0.17154 0.21205 1.17442 0.81412 0.75495 0.53181 0.80785 0.86333 0.93206 0.15471 0.09923 0.10533 1.17442 0.81415 0.75546 0.52479 0.81154 0.86268 0.92884 0.18395 0.09653 0.07379 1.17442 0.81417 0.75520 0.53670 0.81752 0.87645 0.90779 0.20798 0.17566 -0.02336 1.17445 0.81415 0.76066 0.50373 0.91661 0.90567 0.77153 -0.00740 0.11944 0.21801 1.17444 0.81416 0.77062 0.49176 0.87633 0.92137 0.78057 0.14132 0.18149 0.21064 1.17440 0.81418 0.75554 0.51239 0.93620 0.88561 0.79019 0.14164 -0.02002 0.19718 0.51225 0.24035 0.51244 0.25012 0.51061 0.24038 0.50931 0.27682 0.51316 0.25547 0.51264 0.22499 0.51612 0.24728 0.51462 0.24316 0.51589 0.25763 0.51595 0.25689 0.51578 0.25501 0.51513 0.24776 0.47316 0.15054 0.51669 0.24499 0.51357 0.25584 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 O O N 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 H H H -0.408751 -0.235260 -0.029731 -0.308336 -0.431620 -0.484631 0.474510 0.195056 0.146678 -0.377105 -0.429736 -0.363194 -0.237809 -0.226147 -0.242532 -0.176839 -0.362688 -0.187316 0.247399 0.237440 0.249008 0.213878 0.231375 0.262372 0.236596 0.242219 0.226479 0.227162 0.229210 0.237113 0.376297 0.238322 0.230582 0.00000 1.90851597e-01 -8.18670495e-01 -1.39222596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4851 -2.0809 -0.3539 2.1658 -91.8349 -96.5771 -108.1647 -3.0602 5.4630 -3.6998 7.0240 2.2818 -9.3058 -3.0602 5.4630 -3.6998 77.6749 21.9394 -20.2745 -33.4709 -21.0707 15.5699 -17.5876 -22.8666 7.6636 -9.2944 -5069.1531 -1457.3517 -574.9434 53.4553 125.9632 -65.0896 -31.2679 74.7584 -78.2140 -1012.5427 -1062.9334 -416.0203 -34.2408 13.4963 65.2525 0 -784.7768992 5.908E-9 6.263E-6 5.222202,1.6964441,-6.9186462,-2.2752163,4.061592,-2.7507412 C01 [X(C15H15N1O2)] 0.1908516 -0.8186705 -0.1392226 @ 0.000010072 -0.000017378 0.000014525 0.000001739 -0.000005386 0.000003403 -0.000008065 -0.000009495 -0.000000961 0.000015055 -0.000005387 -0.000001624 -0.000004577 -0.000007279 -0.000014495 0.000001537 0.000013701 0.000017560 -0.000005376 -0.000003770 0.000001481 0.000004691 0.000010447 -0.000008101 -0.000016878 0.000028976 -0.000016435 -0.000000376 0.000002030 -0.000000816 0.000001222 0.000000755 0.000000355 -0.000000750 -0.000004880 -0.000000642 -0.000000074 -0.000001926 -0.000000553 -0.000000893 -0.000001391 0.000000189 0.000000064 -0.000001039 0.000000932 0.000000702 -0.000000088 0.000004210 -0.000001862 0.000004623 0.000011303 -0.000001143 0.000002254 -0.000005109 -0.000001563 -0.000000275 -0.000001041 0.000001162 0.000001725 0.000001164 0.000000157 0.000003962 0.000003388 -0.000000938 -0.000001733 -0.000002660 0.000001939 -0.000004194 -0.000001395 0.000000083 -0.000000254 -0.000000674 0.000000403 -0.000001910 -0.000000190 0.000001793 0.000000975 0.000001043 0.000000411 -0.000000640 0.000000419 0.000000986 -0.000002162 0.000000574 0.000001037 -0.000001294 0.000001054 0.000000363 0.000002589 0.000001534 -0.000000408 -0.000002695 -0.000005704 -0.000000790 -0.000000128 -0.000002215 0.000000276 0.000001270 -0.000000518 226.16599999999988 AuxInfo=1/0/N:15,13,14,16,18,10,11,12,6,5,17,7,8,4,9,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.2,18.1/rA:33OO1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s1s2s4;s7;s7;s8;s10;s11;s13s14;s12;s3;s16s17;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000238363 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:15,13,14,16,18,10,11,12,6,5,17,7,8,4,9,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.2,18.1/rA:33OO1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s1s2s4;s7;s7;s8;s10;s11;s13s14;s12;s3;s16s17;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5217.inp" -scrdir="/scratch/" chk=000238363-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 000238363 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 16 16 14 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 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000163 0.000037 0.072129 0.020297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.969812e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.4452218162 210 492 210 64 64 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 0 226.16599999999988 AuxInfo=1/0/N:15,13,14,16,18,10,11,12,6,5,17,7,8,4,9,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.2,18.1/rA:33OO1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s1s2s4;s7;s7;s8;s10;s11;s13s14;s12;s3;s16s17;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319906 0.000000 6.246939 5.771078 0.000000 2.420540 2.483984 4.471333 0.000000 3.619562 2.980805 3.084094 1.557435 0.000000 4.859291 4.488517 2.453977 2.578966 1.549468 0.000000 3.322162 3.204118 5.411503 1.536873 2.575924 3.099778 0.000000 6.056802 5.408260 1.373174 3.922450 2.535589 1.517508 4.528511 0.000000 1.401655 1.251420 5.399888 1.525230 2.516484 3.907942 2.499270 5.046941 0.000000 4.114007 3.235411 6.022915 2.570680 3.192834 3.801383 1.419224 5.003026 3.064848 0.000000 4.041902 4.496394 6.085435 2.560883 3.631911 3.692932 1.416462 5.179339 3.615036 2.443523 0.000000 7.196780 6.255979 2.439180 4.947360 3.583437 2.569649 5.239905 1.418448 6.059713 5.409934 5.868380 0.000000 5.292717 4.532921 7.124317 3.868865 4.492286 4.815519 2.456592 5.973983 4.390640 1.412057 2.820421 6.156806 0.000000 5.240184 5.507353 7.178736 3.865577 4.816760 4.732224 2.458946 6.123787 4.794203 2.825471 1.413868 6.564234 2.444245 0.000000 5.775649 5.526795 7.644886 4.380693 5.170897 5.215775 2.844092 6.478236 5.112727 2.452287 2.449533 6.696760 1.415035 1.413482 0.000000 8.348561 7.314204 2.836227 6.211910 4.753223 3.853847 6.615575 2.444798 7.216868 6.737900 7.275369 1.413152 7.482968 7.971122 8.068164 0.000000 7.494571 6.854678 1.363383 5.781983 4.328775 3.712867 6.693715 2.348202 6.619670 7.182837 7.393137 2.764710 8.241766 8.426931 8.814577 2.425920 0.000000 8.486848 7.588457 2.446935 6.575444 5.065973 4.309494 7.259877 2.793143 7.469359 7.541754 7.958897 2.434447 8.450268 8.825516 9.053133 1.413262 1.414268 0.000000 2.405483 3.304744 4.553439 1.104367 2.185418 2.811162 2.159661 4.183049 2.133280 3.459223 2.610063 5.357946 4.615794 4.022017 4.844764 6.598859 5.907194 6.839888 0.000000 4.074671 2.750700 3.515120 2.186328 1.105597 2.195292 2.828949 2.824737 2.753446 2.918946 4.084449 3.512726 4.197204 5.079678 5.129004 4.620997 4.566123 5.074953 3.093688 0.000000 3.624886 3.134611 2.727561 2.190146 1.106099 2.167835 3.521323 2.710057 2.723363 4.191033 4.530853 3.929040 5.538265 5.802097 6.228084 4.875037 3.914139 4.874730 2.520993 1.779345 0.000000 4.825825 4.974453 2.668270 2.766098 2.174182 1.107641 3.388588 2.142850 4.158642 4.396798 3.649388 3.318757 5.372159 4.781593 5.538464 4.492449 3.973768 4.762106 2.542156 3.096834 2.525714 0.000000 5.266671 4.804609 3.372482 2.853609 2.191391 1.104747 2.780978 2.163822 4.260133 3.298880 3.209052 2.667760 4.064574 3.993672 4.368569 4.072403 4.503781 4.833448 3.205781 2.531998 3.088425 1.786587 0.000000 4.129597 2.647912 5.901455 2.771410 3.083560 3.972594 2.179775 4.965625 2.894202 1.096315 3.436989 5.330144 2.178603 3.921644 3.445037 6.550958 6.969699 7.299729 3.825741 2.485338 3.959698 4.729761 3.651351 0.000000 4.009693 4.938127 6.005262 2.755908 3.847155 3.776915 2.177433 5.266946 3.866348 3.437817 1.096790 6.120712 3.917196 2.178179 3.441827 7.492132 7.340571 8.037837 2.341312 4.544172 4.573326 3.407786 3.495353 4.343472 0.000000 7.330598 6.312748 3.419888 4.976853 3.802977 2.788493 4.941878 2.180005 6.139309 4.930440 5.497100 1.095099 5.468103 5.984820 5.972612 2.187176 3.859266 3.436110 5.481738 3.601672 4.408829 3.617899 2.434923 4.933886 5.891589 0.000000 6.064452 4.991074 7.771934 4.744042 5.213463 5.586683 3.446933 6.592038 5.092519 2.174820 3.916344 6.602659 1.095950 3.438300 2.179877 7.844552 8.798138 8.881639 5.586378 4.718235 6.236048 6.261807 4.822774 2.504589 5.013106 5.841548 0.000000 5.982192 6.503709 7.856206 4.737186 5.702403 5.454716 3.448520 6.827901 5.702019 3.921308 2.177326 7.262969 3.439507 1.095853 2.180054 8.653176 9.100300 9.504043 4.697321 6.065309 6.645896 5.338758 4.712362 5.017456 2.504256 6.677896 4.346972 0.000000 6.802357 6.532344 8.602479 5.476455 6.229143 6.189132 3.939878 7.386400 6.174073 3.445360 3.443494 7.474667 2.182773 2.181007 1.095786 8.811267 9.731080 9.877032 5.919157 6.138115 7.298979 6.510893 5.270618 4.350288 4.347801 6.658087 2.513903 2.514281 0.000000 9.263842 8.097825 3.931643 7.074171 5.650728 4.748403 7.322624 3.442877 8.075442 7.292602 7.957687 2.183184 7.890875 8.509841 8.479583 1.095423 3.428904 2.184939 7.525255 5.395740 5.862204 5.432427 4.782636 7.092540 8.254619 2.530106 8.137597 9.175778 9.125416 0.000000 0.996586 2.391938 6.965617 3.286948 4.365243 5.714035 4.109655 6.831587 1.968148 4.681958 4.892870 7.941826 5.822661 5.996816 6.403825 9.043925 8.152248 9.144414 3.389469 4.662165 4.281770 5.752525 6.131558 4.544949 4.933425 8.085368 6.479619 6.756038 7.390122 9.945715 0.000000 7.844550 7.341453 2.088371 6.386647 5.001551 4.542332 7.448811 3.320481 7.098296 8.018660 8.149677 3.860700 9.147609 9.264003 9.721759 3.430687 1.096654 2.188162 6.411073 5.311834 4.383257 4.650468 5.432474 7.776245 8.005856 4.954781 9.731599 9.921046 10.671197 4.353895 8.449897 0.000000 9.480751 8.534466 3.425206 7.636580 6.114915 5.402500 8.343362 3.886987 8.472534 8.587794 9.052814 3.439304 9.481997 9.905971 10.106690 2.192925 2.182759 1.094582 7.896637 6.081069 5.856431 5.825609 5.917381 8.299914 9.125376 4.362050 9.866629 10.576970 10.909009 2.541943 10.103290 2.528422 0.000000 C15H15NO2 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 0 226.16599999999988 AuxInfo=1/0/N:15,13,14,16,18,10,11,12,6,5,17,7,8,4,9,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.2,18.1/rA:33OO1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s1s2s4;s7;s7;s8;s10;s11;s13s14;s12;s3;s16s17;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6192911 0.2211427 0.1834682 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= 9591 NPrTT= 49251 LenC2= 8498 LenP2D= 27745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.75D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.470777145131 -784.470766666191 0.000010478940 -784.650937398063 -0.180170731873 -784.063269382949 0.587668015115 -784.724951454386 -0.661682071438 -784.775489334283 -0.050537879896 -784.776749724023 -0.001260389741 -784.776802079452 -0.000052355429 -784.776812322877 -0.000010243425 -784.776901241019 -0.000088918142 -784.776900917062 0.000000323957 -784.776901563280 -0.000000646218 -784.776901636339 -0.000000073059 -784.776901677986 -0.000000041648 -784.776901680692 -0.000000002706 -784.776901680755 -0.000000000063 -784.776901680788 -0.000000000033 -784.776901680757 0.000000000031 -784.776901681 18 7.808590669139e+02 -4.217094309757e+03 1.457013119346e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139765. 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= 22155 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= 9.34D-15 1.00D-09 XBig12= 2.65D+02 7.00D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 8.95D+01 2.49D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 3.39D-01 4.61D-02. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 1.69D-04 1.09D-03. 71 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 2.70D-08 1.47D-05. 8 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 2.23D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 8.36D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 478 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.364 21.887 169.346 10.893 -12.825 138.148 292.801 55.109 315.714 31.703 -42.077 302.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2118.700S 2018-01-11T15:02:26.000+01:00 -18.81230 -18.76783 -13.99641 -10.03781 -9.94617 -9.93753 -9.92813 -9.92670 -9.92290 -9.91781 -9.91669 -9.91028 -9.90955 -9.90931 -9.90925 -9.90577 -9.90135 -9.89909 -1.01755 -0.93719 -0.86493 -0.78580 -0.74391 -0.73149 -0.71282 -0.67736 -0.67004 -0.64617 -0.58660 -0.57208 -0.55727 -0.55070 -0.53768 -0.51009 -0.46765 -0.46302 -0.45137 -0.43884 -0.42285 -0.41770 -0.41115 -0.40111 -0.39587 -0.39071 -0.37905 -0.37411 -0.36634 -0.35965 -0.34503 -0.34195 -0.33755 -0.32309 -0.31810 -0.31101 -0.30551 -0.29726 -0.29060 -0.27680 -0.25822 -0.23758 -0.23395 -0.22903 -0.22090 -0.20213 -0.06358 -0.05931 -0.04816 -0.04173 -0.03265 0.03812 0.07745 0.09015 0.09330 0.09523 0.10094 0.11022 0.11254 0.12333 0.12607 0.12986 0.13210 0.14011 0.14524 0.15331 0.15784 0.16920 0.17662 0.18021 0.18732 0.19354 0.20441 0.21188 0.21626 0.22945 0.23308 0.23778 0.24928 0.25369 0.26159 0.26694 0.27734 0.27858 0.28876 0.29125 0.30539 0.31457 0.32147 0.32534 0.32904 0.33397 0.34295 0.34867 0.35628 0.35830 0.36366 0.36633 0.37756 0.38049 0.38342 0.38774 0.39067 0.40269 0.40729 0.41283 0.42357 0.43577 0.43617 0.45165 0.45753 0.45828 0.46827 0.47794 0.49122 0.49756 0.51363 0.53483 0.54467 0.55189 0.56163 0.56750 0.58696 0.59563 0.60299 0.60930 0.61620 0.62916 0.64526 0.65166 0.66601 0.67796 0.68821 0.70018 0.71004 0.74205 0.75737 0.78080 0.79883 0.82050 0.84179 0.85420 0.87660 0.88695 0.89832 0.91191 0.91326 0.92860 0.95740 0.97143 0.98897 1.01419 1.02728 1.03897 1.04744 1.06509 1.08781 1.09903 1.13307 1.14752 1.17738 1.19022 1.21808 1.23768 1.25857 1.29103 1.33342 1.35424 1.40213 1.44786 1.49242 1.51542 1.61111 1.72130 22.29164 22.37038 22.45347 22.49066 22.53413 22.54851 22.55543 22.60193 22.63099 22.64937 22.67898 22.68570 22.69093 22.73182 22.77737 31.54428 41.45118 41.54430 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 O O N 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 H H H -0.408769 -0.235284 -0.029797 -0.308407 -0.431621 -0.484618 0.474265 0.195138 0.146772 -0.376983 -0.429694 -0.363239 -0.237826 -0.226078 -0.242567 -0.176863 -0.362637 -0.187327 0.247468 0.237431 0.249008 0.213874 0.231372 0.262352 0.236618 0.242231 0.226492 0.227140 0.229234 0.237126 0.376281 0.238328 0.230579 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 O O N C C C C C C C C C C C C C C C -0.032489 -0.235284 -0.029797 -0.060939 0.054818 -0.039371 0.474265 0.195138 0.146772 -0.114631 -0.193076 -0.121008 -0.011334 0.001061 -0.013332 0.060263 -0.124309 0.043253 0.00000 2.34419993e-01 -8.16265525e-01 -7.12553960e-02 1.89364421e+02 2.18866014e+01 1.69346035e+02 1.08930781e+01 -1.28246757e+01 1.38148495e+02 -0.0005 0.0007 0.0008 0.8945 3.9820 8.9663 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