Gaussian 09 GINC-KIMIK2026 CBGUSER 000210182 EM64L-G09RevD.01 11-Nov-2017 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 236.13939999999985 1 1 AuxInfo=1/0/N:8,9,10,17,15,18,7,11,14,13,16,12,6,5,2,3,4,1/E:(1,2,3)(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.4,15.1,16.1,17.1/rA:35OO1O1O1N4NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s5;s1s7;s1s2;s12;s13;s13;s6s14;s15;s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13880.inp" -scrdir="/scratch/" chk=000210182.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 000210182 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 16 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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 1 2 3 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 11 12 12 6 6 7 8 9 10 16 11 19 20 21 22 23 24 25 26 27 28 29 30 31 13 14 15 16 32 17 33 18 18 34 35 1.4432 1.3979 1.2119 1.2143 1.2171 1.5297 1.5094 1.5162 1.5126 1.4894 1.5366 1.1168 1.1215 1.1099 1.1038 1.1136 1.106 1.108 1.1074 1.1061 1.1064 1.1083 1.1067 1.1118 1.4676 1.4047 1.4093 1.399 1.1013 1.3953 1.0956 1.4046 1.3983 1.0944 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 11 7 7 7 8 8 9 3 3 4 5 5 5 11 11 19 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 1 1 1 7 7 30 1 1 2 12 12 14 13 13 16 13 13 17 6 6 14 15 15 18 16 16 17 1 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 8 9 10 9 10 10 4 16 16 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 30 31 30 31 31 2 13 13 14 15 15 16 32 32 17 33 33 14 18 18 18 34 34 17 35 35 117.6558 111.179 108.2056 110.1203 108.8339 109.6011 108.8485 126.3396 117.0437 116.6163 115.0038 108.9281 109.1635 109.7486 108.3125 105.232 112.0871 112.211 112.357 107.8842 104.2327 107.6216 112.1294 111.6263 111.717 106.9538 107.5055 106.5929 111.9556 112.0027 111.6294 107.4841 107.0274 106.4165 109.0842 109.6085 101.3326 114.0697 111.9922 109.9821 118.8094 111.1064 130.0721 117.761 121.9154 120.3193 118.7478 121.0102 120.242 119.9766 119.6348 120.3885 119.0801 119.535 121.385 120.3645 120.0273 119.608 119.2049 119.734 121.061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 3 3 4 4 5 5 5 19 19 19 20 20 20 1 1 2 2 12 12 15 15 12 12 14 14 13 13 32 32 13 13 33 33 6 6 14 14 15 15 34 34 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 30 31 2 13 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 18 14 18 1 30 31 1 30 31 1 30 31 14 15 14 15 16 32 16 32 17 33 17 33 6 18 6 18 18 34 18 34 17 35 17 35 16 35 16 35 84.6639 -40.8844 -157.076 -6.6965 174.4427 61.9298 -174.4224 -60.0155 -178.6058 -54.958 59.4489 -59.7449 63.9029 178.3098 55.984 177.5629 -61.0037 -63.1049 58.4739 179.9073 177.9609 -60.4602 60.9732 60.0939 -179.9161 -60.6695 -178.9744 -58.9844 60.2622 -59.5701 60.4199 179.6665 -55.9521 64.8636 -175.9184 -178.5602 -57.7446 61.4734 62.5147 -176.6697 -57.4516 177.9846 -1.9805 -2.2409 177.794 -130.106 -7.186 118.5494 106.6825 -130.3975 -4.6621 -7.7018 115.2182 -119.0464 174.2909 -6.4589 -4.4046 174.8457 179.7406 -0.1608 0.4779 -179.4235 -179.4484 0.4073 -0.217 179.6387 179.5085 -0.527 -0.5893 179.3751 -0.0085 179.8197 -179.8631 -0.035 -179.7278 0.3271 0.3079 -179.6372 -0.0343 179.91 -179.8632 0.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 8673 LenP2D= 27973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.88D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00217 0.00232 0.00276 0.00509 0.00635 0.01128 0.01166 0.01607 0.01761 0.02003 0.02048 0.02060 0.02067 0.02081 0.02110 0.02132 0.02637 0.03795 0.04448 0.04490 0.04880 0.05082 0.05229 0.05457 0.05638 0.05727 0.05764 0.05812 0.05816 0.05886 0.07437 0.08614 0.08714 0.11681 0.12631 0.14154 0.14562 0.15183 0.15425 0.15975 0.15995 0.15999 0.16000 0.16000 0.16002 0.16003 0.16010 0.16020 0.16073 0.16233 0.17206 0.22001 0.22560 0.23361 0.23514 0.24034 0.24422 0.25000 0.25008 0.25083 0.25117 0.25513 0.28445 0.29174 0.30046 0.31073 0.31270 0.31578 0.31912 0.32336 0.32428 0.32585 0.32773 0.32812 0.32858 0.32957 0.33007 0.33018 0.33022 0.33264 0.33356 0.33588 0.33713 0.34179 0.34313 0.36056 0.36634 0.41035 0.41730 0.44547 0.44871 0.45236 0.45837 0.46412 0.55185 0.82510 0.97279 0.99135 RFO step: Lambda=-2.85063617D-07. 1 2 3 0.00115261 0.00000150 0.00000000 0.00000138 0.00000006 0.00000006 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 A58 A59 A60 A61 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 2.78857 2.68552 2.37518 2.43154 2.43443 2.92453 2.90074 2.89330 2.88816 2.82414 2.92967 2.08424 2.08164 2.07870 2.07979 2.07475 2.07999 2.07989 2.07955 2.08076 2.07738 2.07985 2.08745 2.07788 2.79497 2.67892 2.68741 2.65291 2.06684 2.66512 2.06585 2.66812 2.66907 2.06688 2.06662 1.99248 1.93229 1.88434 1.93129 1.89553 1.92051 1.89885 2.18141 2.05088 2.05089 2.00089 1.85732 1.85030 1.93759 1.91434 1.89894 1.89774 1.89134 1.92093 1.92584 1.89021 1.93753 1.90774 1.90109 1.90240 1.91811 1.91938 1.91492 1.90537 1.91398 1.89963 1.92224 1.91494 1.90752 1.91003 1.89972 1.81986 1.95447 1.95582 1.91847 2.10396 1.96792 2.21130 2.04838 2.13438 2.10042 2.06521 2.11616 2.10181 2.09255 2.08780 2.10282 2.06918 2.07733 2.13668 2.10157 2.09323 2.08838 2.06994 2.08436 2.12889 1.39951 -0.74159 -2.78845 -0.06531 3.08140 1.24191 -2.89232 -0.87247 -2.96848 -0.81952 1.20033 -0.89222 1.25673 -3.00660 1.17504 -3.01449 -0.89279 -0.89097 1.20269 -2.95880 -2.96773 -0.87408 1.24762 1.14978 -3.03744 -0.94852 -3.03732 -0.94136 1.14756 -0.94699 1.14897 -3.04530 -0.92699 1.18044 -3.01682 -3.06799 -0.96056 1.12536 1.14046 -3.03529 -0.94937 3.13161 -0.01050 -0.01223 3.12885 -2.59348 -0.48534 1.67990 1.58450 -2.59054 -0.42530 -0.51465 1.59350 -2.52445 3.10052 -0.04607 -0.03558 3.10102 3.14015 0.00192 0.00344 -3.13478 -3.13687 -0.00104 -0.00041 3.13541 3.13688 -0.00417 -0.00805 3.13408 -0.00207 3.13808 -3.13784 0.00230 -3.13929 0.00334 0.00176 -3.13879 0.00142 -3.14124 -3.13873 0.00180 -0.00005 0.00002 -0.00008 -0.00003 -0.00004 -0.00006 -0.00005 0.00006 0.00000 -0.00012 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00017 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00012 0.00003 0.00003 0.00008 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00010 0.00004 0.00003 -0.00006 0.00009 0.00000 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00006 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00005 0.00000 0.00003 0.00004 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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-0.00002 0.00054 0.00057 0.00054 0.00056 0.00059 0.00056 0.00059 0.00063 0.00060 0.00002 0.00001 -0.00005 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00010 -0.00005 0.00002 0.00001 -0.00019 -0.00018 0.00017 -0.00001 -0.00031 -0.00006 0.00001 -0.00006 -0.00005 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00000 0.00005 0.00000 0.00004 -0.00005 0.00000 -0.00002 0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00006 -0.00003 0.00000 0.00000 -0.00039 0.00005 -0.00001 -0.00023 -0.00006 0.00013 0.00012 -0.00005 0.00002 0.00003 -0.00035 0.00012 -0.00007 0.00067 -0.00018 -0.00022 -0.00004 0.00005 0.00012 0.00026 -0.00005 -0.00034 0.00010 -0.00006 -0.00006 0.00005 -0.00002 -0.00001 0.00005 -0.00007 0.00022 -0.00011 -0.00002 -0.00008 -0.00044 -0.00007 0.00021 -0.00062 0.00074 0.00023 -0.00009 0.00005 0.00005 0.00000 0.00000 0.00000 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0.00144 0.00143 -0.00013 -0.00016 0.00008 0.00006 0.00027 -0.00049 -0.00013 -0.00013 -0.00089 -0.00053 -0.00013 -0.00089 -0.00053 -0.00043 -0.00044 -0.00084 -0.00085 -0.00001 -0.00009 0.00000 -0.00008 -0.00003 0.00011 -0.00004 0.00010 0.00003 0.00006 0.00011 0.00013 0.00004 0.00010 -0.00010 -0.00004 -0.00003 0.00000 -0.00006 -0.00003 0.00001 -0.00002 -0.00005 -0.00008 2.78852 2.68561 2.37513 2.43155 2.43444 2.92434 2.90055 2.89347 2.88815 2.82382 2.92961 2.08425 2.08158 2.07865 2.07981 2.07472 2.07999 2.07985 2.07956 2.08076 2.07743 2.07985 2.08749 2.07783 2.79498 2.67891 2.68741 2.65296 2.06682 2.66513 2.06584 2.66818 2.66905 2.06688 2.06662 1.99213 1.93237 1.88433 1.93105 1.89547 1.92064 1.89896 2.18136 2.05091 2.05092 2.00057 1.85741 1.85025 1.93825 1.91418 1.89868 1.89770 1.89139 1.92107 1.92609 1.89014 1.93721 1.90784 1.90103 1.90235 1.91815 1.91935 1.91490 1.90542 1.91392 1.89984 1.92213 1.91493 1.90744 1.90962 1.89964 1.82006 1.95389 1.95652 1.91868 2.10388 1.96796 2.21133 2.04838 2.13438 2.10041 2.06528 2.11613 2.10177 2.09253 2.08779 2.10285 2.06924 2.07738 2.13656 2.10157 2.09324 2.08838 2.07001 2.08427 2.12891 1.40071 -0.73937 -2.78653 -0.06520 3.08113 1.24112 -2.89240 -0.87282 -2.96930 -0.81964 1.19994 -0.89306 1.25661 -3.00700 1.17189 -3.01733 -0.89592 -0.89411 1.19985 -2.96192 -2.97105 -0.87709 1.24432 1.14855 -3.03860 -0.94976 -3.03851 -0.94247 1.14637 -0.94800 1.14804 -3.04631 -0.92533 1.18196 -3.01531 -3.06635 -0.95906 1.12686 1.14203 -3.03386 -0.94794 3.13147 -0.01066 -0.01214 3.12891 -2.59321 -0.48583 1.67976 1.58437 -2.59143 -0.42584 -0.51477 1.59261 -2.52498 3.10008 -0.04651 -0.03642 3.10017 3.14013 0.00183 0.00344 -3.13487 -3.13690 -0.00093 -0.00045 3.13551 3.13691 -0.00412 -0.00794 3.13422 -0.00203 3.13818 -3.13794 0.00226 -3.13932 0.00334 0.00171 -3.13882 0.00143 -3.14126 -3.13878 0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000029 0.007781 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.538640e-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 1 2 3 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 11 12 12 6 6 7 8 9 10 16 11 19 20 21 22 23 24 25 26 27 28 29 30 31 13 14 15 16 32 17 33 18 18 34 35 1.4756 1.4211 1.2569 1.2867 1.2882 1.5476 1.535 1.5311 1.5283 1.4945 1.5503 1.1029 1.1016 1.1 1.1006 1.0979 1.1007 1.1006 1.1004 1.1011 1.0993 1.1006 1.1046 1.0996 1.479 1.4176 1.4221 1.4039 1.0937 1.4103 1.0932 1.4119 1.4124 1.0937 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 11 7 7 7 8 8 9 3 3 4 5 5 5 11 11 19 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 1 1 1 7 7 30 1 1 2 12 12 14 13 13 16 13 13 17 6 6 14 15 15 18 16 16 17 1 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 8 9 10 9 10 10 4 16 16 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 30 31 30 31 31 2 13 13 14 15 15 16 32 32 17 33 33 14 18 18 18 34 34 17 35 35 114.1604 110.7122 107.9646 110.6548 108.606 110.0374 108.7961 124.9858 117.507 117.5071 114.6427 106.4164 106.0144 111.0157 109.6838 108.8013 108.7326 108.3656 110.0611 110.3424 108.3008 111.0126 109.3054 108.9242 108.9996 109.8995 109.9721 109.7169 109.1694 109.6627 108.8405 110.1363 109.7182 109.293 109.4368 108.8462 104.2701 111.983 112.0604 109.9202 120.5478 112.7536 126.6979 117.3634 122.2911 120.3449 118.3279 121.2469 120.4249 119.8943 119.6221 120.4828 118.5555 119.022 122.4226 120.4112 119.9334 119.6553 118.5986 119.4248 121.9766 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 12 12 12 11 11 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 3 3 4 4 5 5 5 19 19 19 20 20 20 1 1 2 2 12 12 15 15 12 12 14 14 13 13 32 32 13 13 33 33 6 6 14 14 15 15 34 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 11 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 30 31 2 13 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 18 14 18 1 30 31 1 30 31 1 30 31 14 15 14 15 16 32 16 32 17 33 17 33 6 18 6 18 18 34 18 34 17 35 17 35 16 35 16 80.186 -42.49 -159.7666 -3.7419 176.5511 71.1561 -165.7179 -49.989 -170.0811 -46.955 68.7738 -51.1205 72.0056 -172.2656 67.3249 -172.7176 -51.1532 -51.0486 68.9088 -169.5268 -170.0385 -50.081 71.4834 65.8775 -174.0326 -54.3464 -174.0258 -53.9359 65.7503 -54.2588 65.8311 -174.4827 -53.1126 67.6344 -172.8511 -175.783 -55.036 64.4785 65.3435 -173.9094 -54.3949 179.4279 -0.6018 -0.7006 179.2697 -148.5956 -27.8079 96.2509 90.7853 -148.4269 -24.3681 -29.4871 91.3006 -144.6406 177.6466 -2.6394 -2.0387 177.6753 179.9172 0.1101 0.1974 -179.6097 -179.7292 -0.0596 -0.0236 179.646 179.7301 -0.2391 -0.4611 179.5696 -0.1185 179.7987 -179.7852 0.1319 -179.868 0.1915 0.1011 -179.8394 0.0815 -179.9797 -179.836 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 236.13939999999985 AuxInfo=1/0/N:8,9,10,17,15,18,7,11,14,13,16,12,6,5,2,3,4,1/E:(1,2,3)(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.4,15.1,16.1,17.1/rA:35OO1O1O1N4NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s5;s1s7;s1s2;s12;s13;s13;s6s14;s15;s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.248416 0.000000 7.083387 6.427058 0.000000 6.318145 5.052183 2.169611 0.000000 3.642384 3.513542 9.717379 8.325500 0.000000 6.114644 5.269891 1.214291 1.217059 8.578198 0.000000 2.427750 3.151121 8.968253 7.862228 1.529652 7.906014 0.000000 3.807598 2.744814 8.942993 7.333998 1.509409 7.754543 2.507281 0.000000 4.776897 4.650969 10.481031 9.064707 1.516164 9.358864 2.467336 2.460619 0.000000 4.398280 4.455472 10.834686 9.452199 1.512605 9.694688 2.493920 2.469441 2.463441 0.000000 1.443216 2.664049 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3.129488 4.079573 5.326614 5.095003 2.431819 0.000000 2.415161 2.447277 4.802245 4.178984 5.635393 3.787545 4.443140 5.490138 6.635932 6.545626 3.752904 1.479036 0.000000 3.712614 2.892942 3.640586 2.762032 6.453443 2.491987 5.447298 6.014243 7.389189 7.475994 4.904711 2.474802 1.417624 0.000000 2.791105 3.717690 5.021792 5.023964 6.433390 4.296719 5.055130 6.556806 7.389198 7.221926 4.263963 2.541117 1.422115 2.463550 0.000000 4.837381 4.294373 2.380194 2.381467 7.802552 1.494469 6.715854 7.407172 8.684643 8.826242 6.148953 3.759826 2.422641 1.403858 2.802254 0.000000 4.201275 4.896438 4.186944 4.809444 7.800018 3.794706 6.421804 7.861166 8.698100 8.628087 5.674217 3.822780 2.451661 2.841212 1.410320 2.428478 0.000000 5.062515 5.142392 2.775324 3.653558 8.417580 2.504850 7.158713 8.245449 9.292638 9.360857 6.498521 4.312490 2.834110 2.467742 2.449606 1.411906 1.412412 0.000000 2.995691 4.094226 9.655807 8.625287 2.139227 8.574762 1.102932 3.448983 2.563785 2.825250 2.201440 3.911613 5.069281 6.175783 5.435015 7.351304 6.765157 7.633084 0.000000 2.513790 2.661767 8.249304 7.016287 2.132858 7.105065 1.101555 2.638337 2.743224 3.447041 2.183423 2.751446 3.937409 4.781749 4.679053 6.029327 5.965420 6.559041 1.792485 0.000000 4.345881 3.079119 8.967096 7.202942 2.156566 7.709753 2.819614 1.100002 2.634239 3.451184 3.682246 4.017483 5.289778 5.644293 6.430293 6.996888 7.649693 7.908858 3.704707 2.474827 0.000000 5.202107 4.179027 10.411979 8.596490 2.152231 9.135004 3.476598 1.100578 2.779196 2.648389 4.120987 5.125686 6.536933 6.997651 7.625535 8.393471 8.928725 9.281852 4.267790 3.681242 1.806373 0.000000 3.668032 2.505712 8.881659 7.188787 2.172057 7.615420 2.707899 1.097909 3.445677 2.848724 2.801899 3.455558 4.872875 5.383217 5.979954 6.786865 7.275919 7.637118 3.756744 2.843721 1.781532 1.811968 0.000000 5.193779 5.585504 11.431876 10.114762 2.161004 10.285379 2.761164 3.447943 1.100681 2.667626 4.143570 5.826987 7.090934 7.983080 7.662730 9.232180 8.973984 9.700042 2.378921 3.205761 3.681913 3.734911 4.296196 0.000000 5.852200 5.528821 11.556936 9.946585 2.156057 10.338163 3.448886 2.659112 1.100628 2.758693 4.741001 6.138413 7.487579 8.142813 8.335420 9.470061 9.646604 10.171846 3.617723 3.695366 2.853849 2.495823 3.713494 1.802098 0.000000 4.916156 4.690326 10.227079 8.774315 2.156897 9.065099 2.658047 2.759651 1.100450 3.441761 4.170848 5.123369 6.301343 6.940471 7.087041 8.178132 8.314855 8.815948 2.773377 2.456128 2.447233 3.229431 3.698489 1.802753 1.799893 0.000000 4.590193 5.335386 11.560002 10.301763 2.157176 10.401048 2.702550 3.462533 2.757617 1.101088 3.181482 5.490549 6.869015 7.934057 7.351291 9.227982 8.752194 9.616505 2.561743 3.730665 4.286186 3.688996 3.806918 2.477840 3.193985 3.723016 0.000000 4.151659 4.398714 10.776866 9.376703 2.162168 9.577037 2.828716 2.704987 3.446146 1.099302 2.703118 4.775154 6.220213 7.150291 6.902167 8.496200 8.304102 9.029399 3.323433 3.752931 3.749617 2.890236 2.605402 3.709840 3.722192 4.286919 1.803954 0.000000 5.481045 5.476095 11.921823 10.373502 2.152584 10.688871 3.475445 2.770736 2.660524 1.100609 4.050124 6.013034 7.482185 8.316047 8.241355 9.692143 9.641328 10.310160 3.755308 4.265573 3.706485 2.454269 3.284151 2.907733 2.471928 3.698382 1.800414 1.794243 0.000000 2.109706 2.421659 8.548986 7.304658 2.699319 7.383671 2.214900 2.830767 4.187242 2.909801 1.104632 2.569643 3.970611 4.937332 4.698885 6.247860 6.078436 6.756534 3.077784 2.761291 3.476334 3.640581 2.131046 4.610466 4.825426 4.535608 3.402148 2.305942 3.835781 0.000000 2.046092 3.714668 9.230189 8.340730 3.183389 8.179547 2.212015 4.038530 4.391738 3.123078 1.099566 3.291040 4.435165 5.703271 4.651320 6.852979 6.033704 7.021871 2.398151 3.047511 4.640496 4.839092 3.692769 4.379696 5.228579 4.807395 2.985281 2.778662 4.212841 1.804696 0.000000 4.089279 2.598510 3.973647 2.425562 6.227560 2.697549 5.451490 5.549185 7.145059 7.300865 5.039044 2.691525 2.194187 1.093725 3.461827 2.173054 3.934829 3.453640 6.303223 4.737264 5.105486 6.452488 4.920829 7.864333 7.783361 6.680982 7.891297 6.985188 8.035616 4.898481 5.960268 0.000000 2.430813 4.024888 6.093292 6.091672 6.158705 5.389878 4.701711 6.518367 7.114989 6.799912 3.834678 2.768887 2.180449 3.449671 1.093200 3.895412 2.179058 3.442084 4.916264 4.521204 6.520870 7.579943 5.989449 7.247617 8.106845 6.920235 6.785428 6.495220 7.866029 4.430081 3.992201 4.362324 0.000000 4.842633 5.855894 4.844919 5.779035 8.517880 4.674528 7.072222 8.716833 9.386121 9.268638 6.296362 4.710670 3.443425 3.934950 2.173637 3.422055 1.093743 2.172527 7.282379 6.693985 8.550114 9.791923 8.153219 9.557244 10.377498 9.030360 9.283383 8.951868 10.316974 6.789281 6.497042 5.028551 2.510656 0.000000 6.135587 6.208810 2.428542 3.974885 9.499293 2.697577 8.231347 9.315710 10.342818 10.452166 7.580674 5.405210 3.927301 3.445172 3.451964 2.169471 2.197014 1.093608 8.674473 7.612210 8.946677 10.347189 8.709796 10.740572 11.225106 9.831209 10.694505 10.119213 11.402678 7.842492 8.073984 4.336929 4.362591 2.532824 0.000000 0.9914540 0.1545929 0.1400403 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 8589 LenP2D= 27573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.49D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.010281666137 -876.153639141172 -0.143357475034 -876.343985333496 -0.190346192324 -875.625206398932 0.718778934564 -876.350477864208 -0.725271465276 -876.422134475537 -0.071656611328 -876.423601252062 -0.001466776526 -876.427396056179 -0.003794804116 -876.427529832122 -0.000133775944 -876.427537013949 -0.000007181826 -876.427483074876 0.000053939072 -876.427482156139 0.000000918738 -876.427483556687 -0.000001400548 -876.427483593131 -0.000000036444 -876.427483627377 -0.000000034246 -876.427483630713 -0.000000003336 -876.427483631034 -0.000000000321 -876.427483631030 0.000000000005 -876.427483631054 -0.000000000025 -876.427483631 19 8.732665137435e+02 -4.665645348219e+03 1.597706920889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.17855593e+00 -1.35841007e+00 -7.90538811e-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 34 35 8 8 8 8 7 7 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 1 1 -0.014112240 -0.019404545 -0.008232713 0.013836283 0.058998946 0.019747648 -0.095016506 -0.028693435 0.007876289 0.039464059 0.080783114 0.039299120 0.006140518 -0.001197822 0.003728531 0.045911442 -0.041900663 -0.038286019 -0.004383834 -0.017635718 0.006357198 -0.018120698 0.024913785 0.003405878 0.013202613 -0.004997047 0.019017578 0.014707056 0.005910938 -0.017893824 0.002575191 -0.004743838 -0.012980843 -0.018420927 -0.046275788 -0.015044122 0.000134266 0.003596821 0.001015329 -0.000329940 0.012571425 0.007503772 0.009266400 -0.008171597 -0.006771966 0.007869447 -0.007281029 -0.006901932 -0.004243218 -0.010489049 -0.005077307 -0.016041273 0.000566305 0.005137591 0.001697033 0.010358394 0.001728073 0.008114939 0.007123945 -0.006388860 0.007389274 -0.004861886 -0.003937113 0.007145629 -0.006381141 -0.001160117 0.009634206 -0.007119984 0.005476694 -0.004094427 0.001598271 -0.005313769 -0.004625584 0.000952397 -0.005930438 -0.003372847 0.001642903 -0.006510217 -0.004165050 -0.001309076 0.005085297 -0.002962693 -0.001943590 0.005780730 -0.005385550 -0.002586086 0.005084395 0.002146254 -0.001505931 0.000277365 0.005077006 0.007501290 0.004216442 -0.001843415 -0.003805883 -0.001601894 -0.001143243 0.001422468 0.001071031 0.000210413 0.000324487 0.000108424 0.003739418 0.002038621 0.000113746 0.095016506 0.018802242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.453858812879 -876.454636852350 -0.000778039471 -876.454637098530 -0.000000246181 -876.454635406672 0.000001691858 -876.454636179607 -0.000000772934 -876.454640925472 -0.000004745865 -876.454679283715 -0.000038358243 -876.454679655555 -0.000000371841 -876.454679394533 0.000000261022 -876.454679699625 -0.000000305092 -876.454679710987 -0.000000011362 -876.454679715130 -0.000000004143 -876.454679715306 -0.000000000176 -876.454679715363 -0.000000000056 -876.454679715335 0.000000000027 -876.454679715 15 8.724017491227e+02 -4.617837011656e+03 1.574483237706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 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 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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 34 H 1S 2S 35 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|34 H 1S|2S|35 H 1S|2S 1.13243 0.85922 0.95273 0.90923 0.99298 1.19040 1.22217 0.21706 0.37921 0.41276 1.13251 0.85917 0.97140 0.86961 1.25292 1.06188 1.06797 0.39526 0.26537 0.37884 1.13278 0.85878 0.99497 0.93246 0.90585 1.24003 1.13346 0.19577 0.39747 0.38381 1.13278 0.85879 0.99415 0.93079 1.27985 0.94198 1.05936 0.40147 0.23859 0.34604 1.15948 0.83085 0.83229 0.76703 0.99237 0.99716 0.99107 0.18954 0.18472 0.17435 1.15966 0.83047 0.89517 0.64331 0.96753 0.96853 0.97378 0.10806 0.15925 0.26567 1.17440 0.81407 0.74057 0.63615 0.82932 0.84222 0.93821 0.10165 0.12263 0.15285 1.17430 0.81422 0.73971 0.71321 0.95629 0.73950 0.97301 0.16597 0.05848 0.20851 1.17431 0.81420 0.73962 0.70805 0.89222 0.95395 0.82105 0.14939 0.18832 0.10682 1.17429 0.81424 0.73843 0.71046 0.89245 0.98364 0.79729 0.14399 0.21412 0.08358 1.17437 0.81417 0.74322 0.63972 0.70913 0.97802 0.90992 0.02839 0.18076 0.12306 1.17464 0.81376 0.80777 0.25661 0.89932 0.79978 0.74199 0.06405 0.10759 0.14288 1.17430 0.81390 0.75040 0.47533 0.87216 0.90213 0.85114 -0.07327 -0.12101 0.09764 1.17438 0.81391 0.75541 0.60432 0.90446 0.91763 0.78887 0.11924 0.18989 0.18173 1.17443 0.81396 0.75887 0.58420 0.93288 0.87321 0.78844 0.08772 0.12079 0.19464 1.17441 0.81394 0.76948 0.36601 0.88123 0.86683 0.82297 -0.13965 -0.07193 0.12841 1.17440 0.81412 0.75786 0.53511 0.90284 0.90395 0.80169 -0.04375 0.15573 0.17160 1.17443 0.81401 0.76258 0.57410 0.96809 0.85802 0.77133 0.16126 0.09587 0.15323 0.51129 0.20809 0.50862 0.18524 0.50626 0.22272 0.50755 0.23393 0.50428 0.20001 0.50713 0.22406 0.50621 0.22159 0.50682 0.21753 0.50729 0.22183 0.50880 0.21815 0.50636 0.22104 0.50854 0.26591 0.51247 0.20803 0.50008 0.17871 0.51024 0.21084 0.51096 0.22831 0.50299 0.19083 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 34 35 O O O O N N 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 H H -0.268189 -0.254931 -0.175398 -0.183801 -0.118848 0.028568 -0.352062 -0.543200 -0.547937 -0.552493 -0.300757 0.191603 0.257281 -0.449829 -0.329146 0.388308 -0.173550 -0.332939 0.280623 0.306140 0.271020 0.258526 0.295710 0.268809 0.272201 0.275650 0.270886 0.273048 0.272596 0.225552 0.279497 0.321213 0.278929 0.260734 0.306185 1.00000 8.53056415e+00 -1.33552522e+00 -8.31553267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 21.6825 -3.3946 -2.1136 22.0482 1.4384 -97.1060 -99.5284 16.8940 11.8407 -1.0239 66.5037 -32.0406 -34.4631 16.8940 11.8407 -1.0239 538.7834 4.6260 -52.0719 -15.5186 -23.0620 -48.5198 20.3569 -1.6951 -32.1954 10.9003 -5200.6718 -797.3567 -717.1307 256.7146 685.0165 -11.3090 -166.5536 368.3661 -199.0918 -1287.7509 -1359.3494 -266.0726 -102.6791 168.9577 2.1551 0 -876.4546797 4.735E-9 3.779E-5 49.4438795,-23.821419,-25.6224604,12.5603121,8.8032548,-0.7612358 C01 [X(C12H17N2O4)] 7.7643064 -1.2600717 -1.1481277 @ 0.000042845 -0.000046574 0.000028593 -0.000010020 -0.000064608 -0.000057705 0.000024787 0.000018047 -0.000004522 -0.000024773 -0.000025300 -0.000015452 -0.000095633 0.000091236 -0.000027111 0.000076276 -0.000071073 -0.000043363 -0.000003397 -0.000022689 -0.000022203 0.000002510 -0.000082621 0.000031900 0.000046730 -0.000009671 0.000043553 -0.000006595 -0.000028481 0.000032419 0.000035170 -0.000026859 -0.000092198 0.000030515 0.000097771 0.000082889 -0.000004475 0.000015905 -0.000007940 0.000030980 -0.000021673 -0.000024536 -0.000001131 0.000003747 -0.000018377 -0.000122173 0.000115215 0.000097020 -0.000016750 0.000009804 0.000006430 0.000035175 -0.000043432 -0.000032384 0.000015653 0.000001873 0.000057525 0.000002709 -0.000011067 -0.000017290 -0.000012161 -0.000017303 -0.000019719 -0.000007996 0.000019762 -0.000019584 0.000011937 0.000027588 -0.000004686 -0.000001255 -0.000007382 0.000009676 -0.000011046 -0.000003948 -0.000004665 -0.000005469 0.000000025 0.000004815 -0.000006521 0.000003398 -0.000013393 -0.000005776 0.000014947 -0.000011392 0.000008214 -0.000002582 -0.000015657 0.000013653 0.000036724 0.000064533 -0.000041095 0.000028046 -0.000013084 -0.000001992 -0.000007634 0.000003145 0.000002538 0.000003284 0.000002867 0.000000529 -0.000001068 -0.000001049 -0.000001963 0.000006595 0.000000944 236.13939999999985 AuxInfo=1/0/N:8,9,10,17,15,18,7,11,14,13,16,12,6,5,2,3,4,1/E:(1,2,3)(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.4,15.1,16.1,17.1/rA:35OO1O1O1N4NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s5;s1s7;s1s2;s12;s13;s13;s6s14;s15;s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000210182 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H17N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 1 1 AuxInfo=1/0/N:8,9,10,17,15,18,7,11,14,13,16,12,6,5,2,3,4,1/E:(1,2,3)(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.4,15.1,16.1,17.1/rA:35OO1O1O1N4NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s5;s1s7;s1s2;s12;s13;s13;s6s14;s15;s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14765.inp" -scrdir="/scratch/" chk=000210182-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210182 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 16 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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| 0.000339 0.000085 0.079348 0.028495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.427842e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.4973538731 214 500 214 67 67 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 35 35 35 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 0 0 236.13939999999985 AuxInfo=1/0/N:8,9,10,17,15,18,7,11,14,13,16,12,6,5,2,3,4,1/E:(1,2,3)(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.4,15.1,16.1,17.1/rA:35OO1O1O1N4NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s5;s1s7;s1s2;s12;s13;s13;s6s14;s15;s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327022 0.000000 7.217070 6.464935 0.000000 6.406668 5.004259 2.283868 0.000000 3.804533 3.748043 10.026311 8.563599 0.000000 6.176807 5.228559 1.286713 1.288244 8.814905 0.000000 2.470539 3.096909 9.014222 7.818393 1.547593 7.870901 0.000000 4.168356 3.197839 9.487898 7.776502 1.535005 8.223877 2.536067 0.000000 4.936641 4.884569 10.828752 9.361414 1.531066 9.640857 2.490148 2.490000 0.000000 4.442197 4.712784 11.107910 9.688939 1.528348 9.903016 2.529728 2.509927 2.487551 0.000000 1.475649 2.678117 8.510632 7.451153 2.607544 7.396593 1.550312 3.198561 3.906248 2.995150 0.000000 1.421117 1.256891 6.097718 5.059489 4.214987 4.965895 3.129488 4.079574 5.326614 5.095003 2.431819 0.000000 2.415161 2.447277 4.802245 4.178983 5.635392 3.787545 4.443140 5.490139 6.635932 6.545625 3.752903 1.479036 0.000000 3.712614 2.892941 3.640587 2.762032 6.453442 2.491988 5.447297 6.014243 7.389188 7.475993 4.904710 2.474801 1.417624 0.000000 2.791105 3.717689 5.021793 5.023964 6.433390 4.296720 5.055129 6.556806 7.389197 7.221925 4.263962 2.541116 1.422115 2.463551 0.000000 4.837382 4.294374 2.380194 2.381467 7.802553 1.494469 6.715854 7.407173 8.684643 8.826242 6.148954 3.759827 2.422642 1.403859 2.802255 0.000000 4.201275 4.896437 4.186944 4.809443 7.800018 3.794705 6.421803 7.861166 8.698099 8.628087 5.674217 3.822779 2.451660 2.841211 1.410320 2.428478 0.000000 5.062514 5.142391 2.775324 3.653558 8.417579 2.504851 7.158712 8.245449 9.292637 9.360856 6.498521 4.312490 2.834110 2.467743 2.449606 1.411906 1.412411 0.000000 2.995691 4.094226 9.655807 8.625287 2.139226 8.574762 1.102931 3.448982 2.563784 2.825250 2.201440 3.911613 5.069281 6.175783 5.435014 7.351304 6.765157 7.633083 0.000000 2.513790 2.661767 8.249304 7.016286 2.132858 7.105065 1.101555 2.638338 2.743224 3.447041 2.183422 2.751446 3.937408 4.781748 4.679053 6.029327 5.965420 6.559041 1.792485 0.000000 4.345881 3.079118 8.967096 7.202941 2.156566 7.709753 2.819615 1.100002 2.634239 3.451184 3.682245 4.017483 5.289778 5.644292 6.430293 6.996889 7.649692 7.908858 3.704706 2.474828 0.000000 5.202107 4.179027 10.411979 8.596491 2.152231 9.135004 3.476599 1.100578 2.779197 2.648389 4.120987 5.125686 6.536933 6.997651 7.625535 8.393472 8.928725 9.281852 4.267789 3.681243 1.806373 0.000000 3.668031 2.505712 8.881659 7.188787 2.172057 7.615420 2.707899 1.097909 3.445677 2.848724 2.801899 3.455558 4.872874 5.383217 5.979954 6.786865 7.275919 7.637118 3.756743 2.843721 1.781532 1.811968 0.000000 5.193779 5.585503 11.431876 10.114762 2.161004 10.285379 2.761164 3.447942 1.100681 2.667625 4.143570 5.826987 7.090933 7.983079 7.662730 9.232180 8.973983 9.700041 2.378921 3.205761 3.681913 3.734910 4.296195 0.000000 5.852200 5.528821 11.556936 9.946585 2.156058 10.338163 3.448887 2.659112 1.100629 2.758693 4.741002 6.138414 7.487580 8.142813 8.335420 9.470062 9.646604 10.171847 3.617723 3.695367 2.853850 2.495823 3.713495 1.802099 0.000000 4.916156 4.690326 10.227079 8.774315 2.156897 9.065099 2.658048 2.759651 1.100450 3.441762 4.170848 5.123370 6.301343 6.940471 7.087041 8.178132 8.314855 8.815948 2.773377 2.456129 2.447233 3.229432 3.698489 1.802754 1.799894 0.000000 4.590193 5.335386 11.560002 10.301763 2.157176 10.401048 2.702550 3.462533 2.757616 1.101089 3.181482 5.490550 6.869015 7.934057 7.351291 9.227983 8.752194 9.616504 2.561743 3.730665 4.286186 3.688996 3.806918 2.477839 3.193985 3.723016 0.000000 4.151659 4.398714 10.776866 9.376703 2.162168 9.577037 2.828717 2.704987 3.446145 1.099302 2.703118 4.775155 6.220213 7.150291 6.902167 8.496201 8.304102 9.029399 3.323432 3.752932 3.749618 2.890237 2.605402 3.709840 3.722193 4.286919 1.803954 0.000000 5.481045 5.476095 11.921824 10.373502 2.152585 10.688871 3.475447 2.770736 2.660525 1.100610 4.050124 6.013035 7.482186 8.316047 8.241355 9.692144 9.641328 10.310160 3.755309 4.265574 3.706485 2.454269 3.284151 2.907733 2.471929 3.698383 1.800414 1.794243 0.000000 2.109706 2.421660 8.548986 7.304658 2.699319 7.383672 2.214900 2.830768 4.187242 2.909801 1.104632 2.569643 3.970611 4.937332 4.698885 6.247862 6.078436 6.756534 3.077784 2.761291 3.476335 3.640581 2.131045 4.610465 4.825426 4.535608 3.402148 2.305942 3.835781 0.000000 2.046092 3.714668 9.230189 8.340730 3.183389 8.179547 2.212014 4.038530 4.391737 3.123077 1.099567 3.291040 4.435165 5.703271 4.651320 6.852980 6.033704 7.021870 2.398150 3.047510 4.640496 4.839092 3.692768 4.379696 5.228579 4.807395 2.985281 2.778662 4.212841 1.804695 0.000000 4.089280 2.598510 3.973647 2.425561 6.227560 2.697548 5.451490 5.549186 7.145059 7.300866 5.039044 2.691526 2.194187 1.093725 3.461827 2.173054 3.934829 3.453640 6.303223 4.737264 5.105486 6.452488 4.920829 7.864333 7.783362 6.680982 7.891298 6.985189 8.035617 4.898482 5.960268 0.000000 2.430813 4.024888 6.093292 6.091671 6.158705 5.389878 4.701711 6.518368 7.114988 6.799912 3.834678 2.768887 2.180449 3.449671 1.093199 3.895412 2.179058 3.442083 4.916264 4.521204 6.520870 7.579944 5.989448 7.247617 8.106846 6.920235 6.785428 6.495220 7.866029 4.430081 3.992201 4.362324 0.000000 4.842634 5.855894 4.844918 5.779035 8.517880 4.674529 7.072222 8.716834 9.386121 9.268639 6.296362 4.710670 3.443426 3.934951 2.173638 3.422056 1.093744 2.172527 7.282380 6.693985 8.550114 9.791923 8.153219 9.557244 10.377499 9.030360 9.283384 8.951868 10.316975 6.789281 6.497043 5.028551 2.510656 0.000000 6.135587 6.208809 2.428542 3.974885 9.499292 2.697577 8.231346 9.315710 10.342818 10.452165 7.580673 5.405210 3.927300 3.445172 3.451964 2.169470 2.197013 1.093609 8.674473 7.612210 8.946677 10.347189 8.709795 10.740572 11.225107 9.831209 10.694505 10.119213 11.402678 7.842492 8.073984 4.336929 4.362591 2.532823 0.000000 C12H17N2O4(1+) 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 0 0 236.13939999999985 AuxInfo=1/0/N:8,9,10,17,15,18,7,11,14,13,16,12,6,5,2,3,4,1/E:(1,2,3)(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.4,15.1,16.1,17.1/rA:35OO1O1O1N4NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s5;s1s7;s1s2;s12;s13;s13;s6s14;s15;s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9914541 0.1545929 0.1400403 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 8589 LenP2D= 27573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.49D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.009714839015 -876.151110426664 -0.141395587649 -876.330775359810 -0.179664933146 -875.096031725727 1.234743634082 -876.310629155722 -1.214597429995 -876.410885412383 -0.100256256660 -876.296008748269 0.114876664114 -876.439406777270 -0.143398029001 -876.453495625926 -0.014088848656 -876.454602051883 -0.001106425957 -876.454669021981 -0.000066970098 -876.454671715261 -0.000002693280 -876.454670828653 0.000000886608 -876.454670847288 -0.000000018635 -876.454670788151 0.000000059138 -876.454670824556 -0.000000036406 -876.454671096297 -0.000000271741 -876.454671105254 -0.000000008957 -876.454671105694 -0.000000000440 -876.454671105733 -0.000000000039 -876.454671105773 -0.000000000040 -876.454671106 21 8.724016601816e+02 -4.617836813110e+03 1.574483127950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605972. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 4.72D+02 1.10D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 5.91D+02 6.29D+00. 105 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 9.21D-01 1.09D-01. 105 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 4.79D-04 3.02D-03. 63 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 7.98D-08 3.76D-05. 9 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 8.80D-12 5.08D-07. 2 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 2.51D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 494 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.714 -0.435 160.541 11.548 8.030 91.333 407.056 31.026 362.356 40.071 36.656 148.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2254.400S 2017-11-11T09:10:31.000+01:00 -18.94848 -18.89778 -18.88508 -18.88459 -14.30012 -14.29552 -10.16525 -10.12278 -10.11956 -10.11365 -10.11225 -10.10074 -10.07264 -10.05573 -10.04207 -10.04084 -10.03881 -10.03233 -1.19544 -1.14876 -1.09769 -1.06914 -1.04132 -0.92080 -0.87813 -0.84877 -0.84437 -0.84113 -0.81937 -0.78591 -0.73986 -0.72857 -0.70416 -0.65694 -0.65459 -0.63881 -0.63794 -0.62031 -0.60109 -0.58580 -0.56526 -0.56128 -0.55377 -0.55339 -0.54938 -0.54321 -0.53774 -0.53125 -0.52710 -0.52403 -0.52064 -0.51582 -0.51000 -0.50821 -0.50619 -0.49197 -0.45767 -0.44880 -0.44748 -0.43396 -0.40210 -0.36924 -0.36222 -0.35872 -0.34951 -0.33888 -0.32209 -0.22511 -0.21512 -0.15824 -0.14995 -0.11694 -0.11031 -0.09870 -0.09226 -0.08818 -0.07269 -0.06625 -0.04696 -0.03863 -0.03190 -0.02596 -0.02285 -0.01286 -0.01210 -0.00832 0.00136 0.01617 0.02306 0.02599 0.02933 0.04180 0.04588 0.05577 0.05958 0.06448 0.07395 0.08097 0.08639 0.09027 0.10111 0.11847 0.12088 0.12893 0.13075 0.13636 0.13981 0.14286 0.15175 0.15947 0.16645 0.18047 0.18186 0.18359 0.19679 0.20016 0.20601 0.21072 0.21799 0.22012 0.22814 0.23132 0.24794 0.25683 0.26033 0.27014 0.27259 0.28100 0.28442 0.29760 0.31119 0.31602 0.34126 0.35165 0.37087 0.37748 0.41214 0.42417 0.44976 0.45736 0.46433 0.46879 0.48132 0.49321 0.50089 0.51394 0.54182 0.54644 0.56650 0.57105 0.58614 0.59588 0.60728 0.63058 0.65631 0.66531 0.69780 0.71240 0.72337 0.73702 0.74299 0.76108 0.77839 0.79158 0.81557 0.83198 0.83279 0.85106 0.86429 0.86807 0.88192 0.91071 0.91546 0.91930 0.94204 0.95057 0.98324 0.99043 0.99575 1.02167 1.04630 1.05142 1.08438 1.08983 1.09826 1.15960 1.18465 1.19004 1.21079 1.28585 1.35198 1.36745 1.46538 1.58125 1.62843 1.66715 22.14480 22.29211 22.36761 22.37166 22.39798 22.40905 22.43168 22.44475 22.48310 22.53675 22.57776 22.65001 31.25615 31.26837 41.36467 41.38581 41.42531 41.47141 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 34 35 O O O O N N 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 H H -0.268199 -0.254953 -0.175387 -0.183802 -0.119163 0.028549 -0.351994 -0.542977 -0.547815 -0.552336 -0.300600 0.191603 0.257156 -0.449755 -0.329109 0.388345 -0.173544 -0.333017 0.280643 0.306063 0.270969 0.258476 0.295659 0.268803 0.272175 0.275617 0.270897 0.273032 0.272559 0.225528 0.279488 0.321214 0.278930 0.260723 0.306223 1.00000 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 O O N N C C C C C C C C C C C C -0.268199 -0.254953 -0.175387 -0.183802 -0.119163 0.028549 0.234712 0.282127 0.268781 0.264152 0.204416 0.191603 0.257156 -0.128541 -0.050179 0.388345 0.087179 -0.026795 1.00000 -7.81856782e+00 1.30427601e+00 5.98740231e-01 2.32714289e+02 -4.34830908e-01 1.60541397e+02 1.15479827e+01 8.03015996e+00 9.13326363e+01 -17.7125 -6.2609 -4.2351 -0.0010 -0.0008 -0.0007 16.2431 32.3824 37.7569 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 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|A|A|A|A|A|A 14.5154 32.1296 37.7337 46.0404 57.1014 96.9505 122.5430 152.5656 160.9840 179.9373 187.9825 214.8853 242.5529 260.3811 269.3086 312.0278 347.1048 359.9123 376.7512 394.8336 421.0034 425.9680 449.0595 468.8613 472.5417 498.2821 531.1794 642.4338 656.1060 676.8236 693.5370 711.5781 739.8676 747.5192 796.4648 832.2992 834.4431 887.1598 918.7096 938.2624 968.8718 970.9216 973.5680 988.3195 1018.2057 1034.0321 1047.3753 1051.6394 1059.9209 1082.0688 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