Gaussian 09 GINC-KIMIK2131 CBGUSER 000031521 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:18,9,10,17,14,13,12,16,11,8,7,15,6,5,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33OOOO1NCC3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s2s7;s6;s6;s3s7;s8;s11;s12s13;s3s4s5;s5;s16;s17;s9;s9;s9;s10;s10;s10;s12;s13;s14;s5;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7172.inp" -scrdir="/scratch/" chk=000031521.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000031521 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 16 16 14 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 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 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 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 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 17 17 18 18 6 7 6 8 11 15 15 15 16 28 9 10 8 11 12 19 20 21 22 23 24 13 14 25 14 26 27 17 29 30 18 31 32 33 1.4489 1.3619 1.4491 1.362 1.3555 1.4107 1.2274 1.3797 1.4445 1.0156 1.528 1.5281 1.3761 1.3796 1.3794 1.095 1.0951 1.0962 1.0962 1.095 1.0951 1.3969 1.3968 1.0841 1.4061 1.0873 1.0867 1.4924 1.0943 1.0952 1.3378 1.0873 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 15 15 16 1 1 1 2 2 9 1 1 8 2 2 7 6 6 6 19 19 20 6 6 6 22 22 23 3 3 7 8 8 14 11 11 14 12 12 13 3 3 4 5 5 5 17 17 29 16 16 18 17 17 32 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 7 8 15 16 28 28 2 9 10 9 10 10 8 11 11 7 12 12 19 20 21 20 21 21 22 23 24 23 24 24 7 13 13 14 25 25 14 26 26 13 27 27 4 5 5 17 29 30 29 30 30 18 31 31 32 33 33 101.3969 101.3948 115.1497 123.5614 118.0857 118.3478 112.5675 108.3893 108.3877 108.3822 108.3896 110.7402 112.3247 125.9126 121.7628 112.316 125.913 121.771 111.3111 111.2837 110.4589 109.3021 107.1697 107.1428 110.4638 111.2949 111.3034 107.1564 107.1608 109.2889 121.5641 120.8142 117.6218 117.6287 121.537 120.8343 120.6092 120.1534 119.2374 120.6065 119.8058 119.5877 123.4471 110.9498 125.603 109.074 107.6541 109.318 109.9927 112.1613 108.5341 123.874 117.6497 118.4693 120.4339 121.5466 118.0194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 8 8 8 6 6 15 15 11 11 16 16 28 28 15 15 15 28 28 28 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 1 1 11 11 1 1 8 8 2 2 7 7 3 3 7 7 8 8 25 25 11 11 26 26 5 5 29 29 30 30 16 16 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 6 6 6 7 7 6 6 6 8 8 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 2 9 10 8 11 1 9 10 7 12 7 13 4 5 3 4 3 4 17 29 30 17 29 30 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 12 2 12 3 13 3 13 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 18 31 18 31 18 31 32 33 32 33 -0.0508 -119.9215 119.8282 0.0345 -179.9509 0.0469 119.9217 -119.831 -0.024 179.9521 -89.9878 89.9943 -0.1098 -179.995 -179.9937 0.1241 -0.8314 179.2863 89.9978 -150.6822 -32.9689 -89.1624 30.1576 147.8709 -179.8831 -57.6916 61.1871 57.6613 179.8528 -61.2685 -61.1098 61.0816 179.9603 -61.2287 57.6774 179.8544 61.2305 -179.8634 -57.6865 179.9972 -61.0967 61.0802 -0.0072 -179.9845 179.9789 0.0017 -0.0401 179.9773 179.9757 -0.0069 -179.9742 0.0197 -0.0002 179.9938 -179.972 0.041 0.0107 -179.9763 0.004 179.9978 -179.9899 0.0038 -0.0095 179.9968 179.9776 -0.0161 -121.4279 59.5543 120.715 -58.3027 -0.1771 -179.1949 -179.5308 0.5555 -0.5206 179.5657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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= 8540 LenP2D= 27642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.59D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00391 0.00400 0.00560 0.00898 0.01121 0.01385 0.01726 0.01908 0.01967 0.02053 0.02083 0.02109 0.02215 0.02229 0.02277 0.02291 0.02348 0.02913 0.02973 0.03046 0.04472 0.05189 0.05658 0.05711 0.05714 0.05747 0.06677 0.08083 0.08544 0.09091 0.10206 0.13344 0.14931 0.15249 0.15957 0.15976 0.15984 0.15998 0.16000 0.16000 0.16002 0.16006 0.16012 0.16016 0.16137 0.16489 0.20083 0.21719 0.22046 0.22165 0.22496 0.23113 0.24515 0.24679 0.24791 0.25536 0.26049 0.26611 0.28825 0.29639 0.31340 0.33465 0.34113 0.34223 0.34233 0.34236 0.34264 0.34278 0.34390 0.34546 0.35138 0.35188 0.35286 0.35460 0.35494 0.35986 0.36151 0.39404 0.40116 0.43085 0.43697 0.44847 0.45084 0.46356 0.48192 0.48468 0.49301 0.49391 0.51253 0.55016 0.59076 0.93460 RFO step: Lambda=-4.82554913D-07. 1 2 3 0.00228036 0.00000515 0.00000000 0.00001383 0.00001374 0.00001374 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 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.86323 2.65838 2.86406 2.67217 2.67986 2.72419 2.35985 2.59390 2.78730 1.92823 2.88654 2.87200 2.66936 2.64501 2.64136 2.08534 2.08469 2.08368 2.08146 2.08458 2.08470 2.67836 2.68935 2.06488 2.66950 2.06711 2.06837 2.87429 2.09308 2.08436 2.56046 2.07971 2.07106 2.07257 1.83729 1.84679 2.04859 2.12278 2.05096 2.10560 1.82930 1.89429 1.89547 1.90178 1.89872 2.03346 1.93940 2.23845 2.10475 1.91832 2.22727 2.13690 1.92026 1.91762 1.92259 1.90699 1.90555 1.89047 1.92209 1.91665 1.91885 1.90327 1.90293 1.89977 2.13104 2.08642 2.06416 2.03689 2.11826 2.12804 2.10220 2.06596 2.11501 2.12098 2.08062 2.08150 2.17781 1.87400 2.23092 1.97327 1.88377 1.87683 1.92378 1.91911 1.88433 2.16488 2.02678 2.09153 2.12280 2.12020 2.04015 0.29938 -1.73056 2.32634 -0.21154 2.96687 -0.28365 1.74112 -2.30836 0.16541 -3.01594 -1.05103 2.15172 -0.15736 3.01474 -3.10968 0.06364 -0.06168 3.11163 1.65817 -2.49248 -0.46362 -1.38693 0.74561 2.77447 3.06186 -1.12108 0.96023 1.07922 -3.10372 -1.02241 -1.07629 1.02396 3.10526 -1.00798 1.08821 -3.10513 0.97370 3.06989 -1.12346 3.13079 -1.05621 1.03363 0.03031 -3.07397 3.13831 0.03403 -0.00821 3.07297 -3.10990 -0.02872 -3.11134 0.03222 -0.01404 3.12952 3.08822 -0.06024 0.00545 3.14018 -0.00975 -3.13690 3.12987 0.00272 0.01407 3.14121 -3.12047 0.00668 -2.13264 1.01162 2.04055 -1.09837 -0.03485 3.10941 -3.12983 0.02068 0.00899 -3.12367 0.00001 -0.00024 0.00007 -0.00015 0.00011 -0.00003 -0.00011 0.00004 -0.00007 0.00002 -0.00003 -0.00004 -0.00006 0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00011 -0.00010 0.00000 0.00004 -0.00002 -0.00002 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00009 -0.00003 0.00005 0.00000 -0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00002 -0.00004 0.00005 -0.00004 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00007 0.00006 0.00005 -0.00002 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00003 -0.00002 -0.00007 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 -0.00007 0.00007 -0.00006 0.00009 -0.00008 0.00007 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00027 -0.00066 0.00024 -0.00034 0.00042 0.00004 -0.00006 0.00016 -0.00005 0.00002 -0.00016 -0.00001 -0.00028 0.00014 0.00008 0.00001 -0.00003 0.00002 0.00006 -0.00003 -0.00001 -0.00028 -0.00015 0.00002 0.00018 -0.00003 -0.00004 -0.00003 -0.00006 -0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00010 0.00001 -0.00008 0.00019 -0.00008 -0.00027 0.00009 -0.00020 0.00006 -0.00016 0.00009 0.00012 0.00029 -0.00026 -0.00001 0.00019 -0.00001 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2.06489 2.66971 2.06707 2.06833 2.87419 2.09304 2.08430 2.56046 2.07967 2.07101 2.07253 1.83742 1.84680 2.04830 2.12298 2.05089 2.10523 1.82938 1.89414 1.89553 1.90166 1.89872 2.03358 1.93970 2.23830 2.10462 1.91851 2.22726 2.13673 1.92046 1.91769 1.92261 1.90705 1.90544 1.89022 1.92225 1.91675 1.91892 1.90307 1.90273 1.89982 2.13073 2.08640 2.06450 2.03715 2.11816 2.12787 2.10198 2.06636 2.11482 2.12089 2.08066 2.08154 2.17801 1.87386 2.23080 1.97295 1.88386 1.87681 1.92394 1.91924 1.88427 2.16492 2.02690 2.09136 2.12273 2.12015 2.04027 0.29747 -1.73231 2.32451 -0.21051 2.96755 -0.28155 1.74303 -2.30637 0.16392 -3.01714 -1.05367 2.14902 -0.15656 3.01720 -3.10791 0.06713 -0.06285 3.11219 1.65775 -2.49283 -0.46400 -1.38435 0.74826 2.77709 3.06247 -1.12022 0.96084 1.07987 -3.10282 -1.02176 -1.07564 1.02486 3.10592 -1.00743 1.08868 -3.10450 0.97437 3.07048 -1.12269 3.13139 -1.05568 1.03433 0.03060 -3.07395 3.13892 0.03436 -0.00845 3.07278 -3.11052 -0.02929 -3.11165 0.03190 -0.01401 3.12953 3.08873 -0.05977 0.00592 3.14061 -0.00988 -3.13710 3.12975 0.00254 0.01395 3.14116 -3.12055 0.00666 -2.13241 1.01192 2.04076 -1.09809 -0.03475 3.10959 -3.12989 0.02050 0.00887 -3.12393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000039 0.008581 0.002281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.716852e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 17 17 18 18 6 7 6 8 11 15 15 15 16 28 9 10 8 11 12 19 20 21 22 23 24 13 14 25 14 26 27 17 29 30 18 31 32 33 1.5152 1.4068 1.5156 1.4141 1.4181 1.4416 1.2488 1.3726 1.475 1.0204 1.5275 1.5198 1.4126 1.3997 1.3977 1.1035 1.1032 1.1026 1.1015 1.1031 1.1032 1.4173 1.4231 1.0927 1.4126 1.0939 1.0945 1.521 1.1076 1.103 1.3549 1.1005 1.096 1.0968 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 11 15 15 16 1 1 1 2 2 9 1 1 8 2 2 7 6 6 6 19 19 20 6 6 6 22 22 23 3 3 7 8 8 14 11 11 14 12 12 13 3 3 4 5 5 5 17 17 29 16 16 18 17 17 32 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 7 8 15 16 28 28 2 9 10 9 10 10 8 11 11 7 12 12 19 20 21 20 21 21 22 23 24 23 24 24 7 13 13 14 25 25 14 26 26 13 27 27 4 5 5 17 29 30 29 30 30 18 31 31 32 33 33 105.2689 105.8134 117.3753 121.6264 117.5114 120.6418 104.8112 108.5346 108.6022 108.9639 108.7884 116.5088 111.1196 128.2538 120.5936 109.9115 127.6132 122.4354 110.023 109.8714 110.1564 109.2623 109.1802 108.3158 110.1275 109.8162 109.9419 109.0493 109.0298 108.8487 122.0993 119.5431 118.2679 116.705 121.3673 121.9276 120.4471 118.3706 121.1811 121.5229 119.2108 119.2611 124.7791 107.3724 127.8221 113.0599 107.9318 107.5342 110.2243 109.9566 107.9644 124.0382 116.1258 119.8358 121.6277 121.4786 116.8919 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 7 7 7 6 6 8 8 8 6 6 15 15 11 11 16 16 28 28 15 15 15 28 28 28 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 1 1 11 11 1 1 8 8 2 2 7 7 3 3 7 7 8 8 25 25 11 11 26 26 5 5 29 29 30 30 16 16 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 6 6 6 7 7 6 6 6 8 8 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 2 9 10 8 11 1 9 10 7 12 7 13 4 5 3 4 3 4 17 29 30 17 29 30 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 12 2 12 3 13 3 13 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 18 31 18 31 18 31 32 33 32 17.1533 -99.1538 133.2894 -12.1204 169.9894 -16.2518 99.7587 -132.2592 9.4776 -172.8005 -60.2198 123.2843 -9.016 172.7319 -178.1714 3.6462 -3.5341 178.2835 95.0061 -142.8084 -26.5632 -79.4652 42.7203 158.9655 175.4317 -64.233 55.0168 61.8348 -177.8299 -58.58 -61.6668 58.6686 177.9184 -57.7528 62.35 -177.9111 55.7887 175.8915 -64.3696 179.3808 -60.5165 59.2225 1.7364 -176.1256 179.8119 1.9499 -0.4704 176.0684 -178.184 -1.6453 -178.2664 1.8462 -0.8043 179.3083 176.942 -3.4513 0.3122 179.9189 -0.5586 -179.731 179.3281 0.1557 0.806 179.9779 -178.7895 0.3825 -122.1914 57.9616 116.915 -62.932 -1.9969 178.1562 -179.3263 1.185 0.5154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14339999999987 AuxInfo=1/0/N:18,9,10,17,14,13,12,16,11,8,7,15,6,5,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33OOOO1NCC3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s2s7;s6;s6;s3s7;s8;s11;s12s13;s3s4s5;s5;s16;s17;s9;s9;s9;s10;s10;s10;s12;s13;s14;s5;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410572 0.000000 2.888408 4.657951 0.000000 3.692462 5.176060 2.324915 0.000000 4.447112 6.530912 2.298980 2.319866 0.000000 1.448948 1.449082 4.256671 4.829122 5.857072 0.000000 1.361890 2.274184 2.387111 3.307662 4.380857 2.175791 0.000000 2.274233 1.361970 3.649808 4.295457 5.678945 2.175925 1.376092 0.000000 2.414771 2.414772 5.106177 5.043536 6.268290 1.527996 3.264406 3.264450 0.000000 2.414867 2.415002 5.105180 6.092475 6.722933 1.528141 3.263670 3.263841 2.514712 0.000000 2.441756 3.575046 1.355459 2.670950 3.532417 3.532566 1.379608 2.407419 4.521275 4.519964 0.000000 3.574915 2.441648 4.184067 4.751010 6.270608 3.532504 2.407337 1.379403 4.521115 4.519973 2.828614 0.000000 3.669566 4.105488 2.393434 3.310992 4.381315 4.494655 2.375232 2.752478 5.500574 5.498850 1.396919 2.434847 0.000000 4.105486 3.669486 3.676683 4.317040 5.704350 4.494635 2.752556 2.375081 5.500487 5.498877 2.434943 1.396846 1.406142 0.000000 3.492731 5.333039 1.410677 1.227414 1.379679 4.839295 3.190423 4.410250 5.306611 5.879879 2.335063 4.950831 3.193975 4.435701 0.000000 5.549459 7.611531 3.681348 2.900089 1.444471 6.888638 5.579752 6.828284 7.040180 7.823999 4.810711 7.415345 5.579140 6.852500 2.488672 0.000000 5.530261 7.690143 4.390324 3.517219 2.392244 6.758581 5.897553 7.147114 6.660719 7.613324 5.447509 7.948613 6.439808 7.624074 3.251719 1.492434 0.000000 5.944776 7.912488 5.231116 3.851728 3.467486 6.997556 6.368471 7.491493 6.612715 7.961916 6.086624 8.309087 7.049864 8.099660 3.987688 2.498547 1.337801 0.000000 3.378660 2.666310 6.125329 6.049559 7.358536 2.179436 4.111973 3.801385 1.094997 2.785853 5.428933 4.941540 6.287764 6.084658 6.368306 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9.648771 6.880897 7.225256 5.794225 6.621655 7.640472 7.361657 2.535322 2.514060 0.000000 4.556754 6.744425 2.323637 3.222948 1.020376 6.051355 4.548722 5.934225 6.517693 6.733340 3.733230 6.601324 4.679466 6.034754 2.054075 2.179646 2.998704 4.243576 7.618383 6.302132 6.267337 6.676270 6.505957 7.808746 7.692484 4.564418 6.832696 0.000000 6.134730 8.376545 4.319934 3.850479 2.099604 7.471762 6.325161 7.695153 7.490076 8.207856 5.633614 8.428086 6.565391 7.899019 3.296817 1.107609 2.169111 3.238098 8.564779 7.016676 7.150472 8.403150 7.779129 9.214780 9.501281 6.392008 8.673753 2.445196 0.000000 5.223895 7.311341 3.959237 2.546659 2.091038 6.378979 5.464529 6.736960 6.118505 7.279498 4.993046 7.535608 5.996345 7.183529 2.580551 1.102997 2.162239 2.657550 7.147976 5.633982 5.683477 7.668587 6.894795 8.192105 8.554313 6.026060 8.015174 3.002830 1.788015 0.000000 5.414357 7.810471 4.713516 4.427796 2.840622 6.624677 6.116537 7.490353 6.814691 6.900940 5.892108 8.528764 7.146214 8.348089 3.857712 2.235812 1.100538 2.128564 7.839998 6.145147 6.871343 7.059791 6.222812 7.901440 9.563631 7.292885 9.297257 2.975857 2.612838 3.126231 0.000000 5.882625 8.061185 6.175421 4.996245 4.494718 6.655987 6.885485 8.089775 6.386290 6.840251 7.050732 9.296108 8.398152 9.408058 5.036185 3.542001 2.143450 1.095956 7.235629 5.437203 6.562988 7.328428 5.968668 7.628945 10.226606 8.749394 10.428799 5.034861 4.165264 3.751339 2.477296 0.000000 5.574232 7.629457 5.568770 3.844310 3.890472 6.361011 6.336441 7.504489 5.828097 6.942817 6.379380 8.588716 7.610753 8.611190 4.206817 2.798054 2.142588 1.096758 6.707757 4.976507 5.707439 7.542211 6.270128 7.712004 9.516417 7.909829 9.572236 4.715627 3.533402 2.454293 3.114223 1.868514 0.000000 0.6091846 0.2812177 0.2096136 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= 202 202 202 202 202 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 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= 8556 LenP2D= 27617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.14D-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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -858.495295950092 -858.435561635636 0.059734314455 -858.740380467873 -0.304818832236 -858.771063911404 -0.030683443531 -858.889060556526 -0.117996645122 -858.895674024192 -0.006613467666 -858.896848677264 -0.001174653071 -858.896987265197 -0.000138587934 -858.896996328818 -0.000009063621 -858.896966705741 0.000029623077 -858.896966955422 -0.000000249681 -858.896967082334 -0.000000126912 -858.896967256384 -0.000000174050 -858.896967272200 -0.000000015816 -858.896967273601 -0.000000001401 -858.896967273639 -0.000000000038 -858.896967273692 -0.000000000054 -858.896967274 17 8.562549613965e+02 -4.670231068695e+03 1.623620969071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 4160749568 MDV= 3915162623 LenX= 3915162623 LenY= 3915118082 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. 5.18968493e-01 -3.39529947e-01 -7.97888030e-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 8 8 7 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 0.011130277 -0.009591318 -0.006279158 -0.012018338 -0.007496031 0.004124295 0.036607086 -0.005850066 -0.030379998 -0.003331617 -0.000925672 0.035669512 -0.024677015 0.015312551 -0.015687115 -0.016761742 -0.093721249 -0.006516509 0.022764248 0.024307663 -0.007150883 -0.013043250 0.041100504 0.011545526 0.004103266 0.001819308 0.007705784 -0.002791569 0.004003433 -0.007428240 -0.029131598 0.015214056 0.012198181 -0.013394101 0.005744876 0.006964785 -0.004230864 0.015260553 0.003363838 0.007243363 0.009698926 -0.002592174 0.025165810 -0.005906532 -0.017149622 0.001673991 -0.000843403 0.000939467 0.008325473 -0.003383167 0.000755818 0.002273718 -0.007483058 0.008626611 -0.005283809 -0.002197414 -0.000780645 0.002123531 -0.003118470 -0.004056849 0.002718514 0.004148298 0.003911892 -0.000893869 0.005443158 -0.003444793 0.004063319 -0.003805270 0.000301501 -0.003037961 -0.002810878 0.003706125 -0.005918245 -0.000995040 0.002731677 0.005172704 0.002023586 -0.001470870 -0.001345766 0.004720383 0.001345394 -0.003473938 0.000734077 -0.004399166 0.006595772 0.005117601 -0.003070585 0.000724952 0.000168769 0.005177016 -0.001556706 -0.001504858 -0.009077683 0.000603613 -0.007838674 0.002895546 -0.000399247 0.002653361 0.007521322 0.093721249 0.014675400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -858.926301599759 -858.926441781406 -0.000140181648 -858.926439147881 0.000002633525 -858.926442788173 -0.000003640292 -858.926287904560 0.000154883613 -858.926288078178 -0.000000173618 -858.926288295696 -0.000000217518 -858.926288519198 -0.000000223502 -858.926288550290 -0.000000031092 -858.926288552441 -0.000000002151 -858.926288552547 -0.000000000106 -858.926288552584 -0.000000000038 -858.926288553 12 8.548790913919e+02 -4.643557777655e+03 1.611371674497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 4160749568 MDV= 3915162623 LenX= 3915162623 LenY= 3915118082 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. (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 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 -18.804713 -18.798822 -18.797451 -18.746866 -14.034286 -10.045669 -10.024206 -9.968244 -9.963620 -9.963075 -9.947418 -9.914638 -9.908654 -9.907773 -9.905556 -9.902049 -9.898506 -9.892721 -1.017069 -1.007110 -0.936430 -0.931027 -0.858993 -0.783468 -0.727333 -0.719660 -0.682934 -0.656535 -0.640974 -0.639527 -0.575373 -0.561274 -0.543822 -0.538992 -0.520266 -0.500729 -0.478109 -0.444780 -0.437417 -0.436381 -0.422457 -0.418697 -0.405306 -0.398499 -0.394380 -0.375890 -0.364502 -0.364083 -0.361154 -0.358053 -0.345561 -0.343801 -0.339120 -0.331032 -0.325953 -0.318345 -0.312430 -0.308471 -0.292216 -0.275205 -0.260016 -0.240837 -0.232366 -0.223673 -0.205345 -0.179436 -0.037285 -0.031071 -0.025731 -0.003553 0.036020 0.048190 0.064676 0.071116 0.084142 0.103536 0.110168 0.114011 0.116070 0.118009 0.121187 0.122689 0.141386 0.144790 0.150605 0.152114 0.163564 0.166256 0.169825 0.173977 0.179018 0.181842 0.188722 0.189531 0.206050 0.211733 0.219781 0.229493 0.238490 0.244600 0.251097 0.257523 0.272289 0.279066 0.282655 0.288637 0.296749 0.299864 0.310202 0.315296 0.317634 0.336032 0.343930 0.346356 0.353473 0.356231 0.359298 0.364291 0.368562 0.374991 0.379515 0.386712 0.390284 0.396613 0.405497 0.414530 0.425701 0.428937 0.439907 0.449497 0.469786 0.477468 0.506129 0.517924 0.519386 0.524323 0.529315 0.555671 0.568519 0.583179 0.608286 0.616072 0.623139 0.629947 0.642071 0.648313 0.688689 0.695377 0.719804 0.737424 0.785088 0.790863 0.814199 0.830509 0.838781 0.853638 0.874704 0.878828 0.897007 0.913063 0.925210 0.930437 0.942165 0.958760 0.973574 0.999644 1.011046 1.030397 1.048525 1.053171 1.072580 1.082687 1.089675 1.099986 1.117386 1.135999 1.148717 1.168498 1.169819 1.177733 1.210687 1.224830 1.241703 1.262711 1.290267 1.339696 1.422430 1.443571 1.699402 1.735496 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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 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 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 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 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 1.13243 0.85920 0.95242 0.93134 1.15013 0.96581 1.28523 0.35575 0.19570 0.43454 1.13243 0.85922 0.95216 0.92852 1.11680 0.96144 1.32244 0.34389 0.19521 0.46436 1.13232 0.85937 0.94307 0.90331 0.99165 1.24577 1.20012 0.21968 0.42975 0.41745 1.13252 0.85917 0.97528 0.85059 1.25247 1.09281 1.03801 0.41103 0.37350 0.26195 1.15910 0.83126 0.82212 0.69109 0.96375 1.13446 1.02802 0.10479 0.39303 0.23104 1.17478 0.81367 0.77694 0.46423 0.64975 0.80312 0.93153 0.05808 -0.03608 0.09000 1.17431 0.81389 0.76688 0.30743 0.91821 0.80280 0.86306 0.05158 -0.01975 0.21257 1.17438 0.81392 0.77167 0.31196 0.88979 0.81754 0.85428 0.04181 -0.08395 0.18893 1.17421 0.81429 0.72901 0.67128 0.93255 0.93021 0.86662 0.19117 0.20856 0.13433 1.17420 0.81429 0.72861 0.68339 0.93418 0.90166 0.89713 0.19990 0.17097 0.17541 1.17435 0.81400 0.76345 0.31801 0.75019 0.94733 0.86130 -0.03247 -0.06020 0.18121 1.17432 0.81416 0.74561 0.55158 0.93805 0.88992 0.80791 0.16706 0.04278 0.24747 1.17435 0.81411 0.74967 0.54657 0.91541 0.91453 0.79522 0.06953 0.14670 0.24701 1.17439 0.81420 0.75286 0.51433 0.90128 0.92504 0.78081 -0.01350 0.08952 0.24278 1.17454 0.81436 0.80075 0.13619 0.83521 0.78953 0.83513 0.09663 0.13266 0.10316 1.17430 0.81426 0.73352 0.67406 0.83325 0.87529 0.93859 0.11800 0.10914 0.18347 1.17451 0.81419 0.76486 0.42632 0.74754 0.89655 0.92241 0.24044 -0.05581 0.07904 1.17448 0.81431 0.75930 0.57680 0.73805 0.93200 0.93212 0.27071 0.15048 0.19681 0.50665 0.27131 0.50625 0.26376 0.50645 0.23828 0.50696 0.24621 0.50635 0.26617 0.50655 0.26769 0.51133 0.23889 0.51134 0.24044 0.51515 0.25669 0.49054 0.18131 0.51178 0.26115 0.50811 0.24285 0.51478 0.27016 0.51269 0.27018 0.51146 0.26374 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 O O N 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 -0.262558 -0.276468 -0.342496 -0.247317 -0.358656 0.273968 0.109021 0.219675 -0.652243 -0.679754 0.282828 -0.378855 -0.373093 -0.181722 0.281847 -0.453895 -0.010043 -0.545039 0.222036 0.229994 0.255274 0.246836 0.227475 0.225756 0.249785 0.248218 0.228159 0.328160 0.227077 0.249040 0.215061 0.217135 0.224795 0.00000 6.99592445e-01 -3.73371611e-01 -5.55559274e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7782 -0.9490 -1.4121 2.4610 -92.3998 -91.8250 -106.6727 1.7312 -6.3693 -0.4295 4.5661 5.1408 -9.7069 1.7312 -6.3693 -0.4295 41.9343 1.5762 -8.7023 -15.6867 21.8324 -11.5965 10.0716 -7.7823 2.7284 -9.0173 -4438.8957 -1919.1483 -392.5632 223.9416 -49.6712 162.7740 17.0257 21.2714 -7.7827 -998.9532 -776.0163 -426.4723 7.1796 -8.5855 83.7035 0 -858.9262886 9.023E-9 7.771E-5 3.3947669,3.8220648,-7.2168317,1.2871177,-4.7354428,-0.3193542 C01 [X(C13H15N1O4)] 0.6995924 -0.3733716 -0.5555593 @ -0.000016132 0.000229669 0.000002510 -0.000084039 0.000170985 0.000044404 0.000173499 0.000053180 0.000000643 0.000084922 0.000137985 -0.000033247 0.000098841 0.000084824 0.000134792 0.000060285 -0.000030007 -0.000028101 -0.000031969 -0.000296505 -0.000024009 0.000056397 -0.000166872 -0.000014265 -0.000038271 -0.000017413 -0.000062971 0.000015369 0.000024500 0.000086575 -0.000218835 0.000080655 0.000084035 0.000094847 0.000071213 -0.000021613 0.000191403 -0.000072447 -0.000062574 -0.000131233 -0.000040206 0.000033561 -0.000215095 -0.000246211 -0.000032206 0.000004831 -0.000012150 -0.000022849 -0.000036223 0.000063233 -0.000027890 0.000008290 -0.000019404 0.000010248 0.000021807 0.000018082 0.000010493 -0.000000695 0.000025472 0.000020987 0.000012645 -0.000006888 0.000014776 -0.000003274 -0.000017445 -0.000015931 -0.000018087 0.000006264 -0.000015566 0.000005392 0.000010914 -0.000023369 0.000005031 0.000006762 -0.000003186 -0.000034553 0.000004108 -0.000002530 0.000006332 -0.000012948 -0.000007920 0.000004158 -0.000051229 -0.000042434 -0.000013763 -0.000003755 0.000021188 -0.000002989 -0.000000955 -0.000027677 0.000002961 -0.000021715 0.000026869 -0.000006214 0.000020759 -0.000000065 0.000004364 0.000007545 -0.000022679 234.14339999999987 AuxInfo=1/0/N:18,9,10,17,14,13,12,16,11,8,7,15,6,5,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33OOOO1NCC3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s2s7;s6;s6;s3s7;s8;s11;s12s13;s3s4s5;s5;s16;s17;s9;s9;s9;s10;s10;s10;s12;s13;s14;s5;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000031521 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:18,9,10,17,14,13,12,16,11,8,7,15,6,5,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33OOOO1NCC3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s2s7;s6;s6;s3s7;s8;s11;s12s13;s3s4s5;s5;s16;s17;s9;s9;s9;s10;s10;s10;s12;s13;s14;s5;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8672.inp" -scrdir="/scratch/" chk=000031521-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000031521 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 16 16 14 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 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 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 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| 0.000411 0.000087 0.114465 0.030152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.007351e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1318.3807051571 210 492 210 66 66 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 0 234.14339999999987 AuxInfo=1/0/N:18,9,10,17,14,13,12,16,11,8,7,15,6,5,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33OOOO1NCC3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s2s7;s6;s6;s3s7;s8;s11;s12s13;s3s4s5;s5;s16;s17;s9;s9;s9;s10;s10;s10;s12;s13;s14;s5;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.401414 0.000000 3.025798 4.775503 0.000000 3.156163 4.924544 2.385652 0.000000 4.213757 6.413789 2.268018 2.354950 0.000000 1.515155 1.515597 4.459695 4.244133 5.640086 0.000000 1.406753 2.314173 2.465705 3.113380 4.280216 2.323204 0.000000 2.325140 1.414051 3.753806 4.266476 5.666150 2.337650 1.412563 0.000000 2.469881 2.476879 5.066298 4.080518 5.890524 1.527492 3.191708 3.217348 0.000000 2.464670 2.467903 5.427033 5.430486 6.445372 1.519797 3.495151 3.502600 2.591395 0.000000 2.525125 3.635495 1.418123 2.821348 3.583636 3.694643 1.399679 2.442732 4.402644 4.815799 0.000000 3.650612 2.523065 4.292184 5.049837 6.405667 3.706659 2.463123 1.397749 4.445940 4.807268 2.874997 0.000000 3.766283 4.189820 2.449901 3.868533 4.625392 4.681058 2.418050 2.790248 5.366523 5.840032 1.417329 2.474488 0.000000 4.188104 3.758966 3.745470 4.855140 5.934168 4.679001 2.796103 2.401439 5.380109 5.828859 2.456327 1.423141 1.412638 0.000000 3.209417 5.219908 1.441580 1.248778 1.372631 4.580492 3.084827 4.419420 4.796327 5.597017 2.443209 5.149053 3.552355 4.763177 0.000000 5.132837 7.382442 3.682755 2.925144 1.474976 6.420693 5.428254 6.790681 6.399336 7.168240 4.901006 7.620633 5.966913 7.232856 2.486560 0.000000 5.181040 7.526104 4.497981 3.702764 2.499302 6.340674 5.839011 7.191720 6.315797 6.807772 5.620876 8.218037 6.864484 8.046073 3.375951 1.521009 0.000000 5.449390 7.666627 5.379440 4.082432 3.590178 6.354673 6.288290 7.537126 6.063779 6.767725 6.308367 8.661044 7.601448 8.663066 4.140262 2.540952 1.354935 0.000000 3.435949 2.734271 6.106768 5.125883 6.992268 2.169164 4.061899 3.757648 1.103513 2.874288 5.328582 4.857015 6.159085 5.960806 5.883963 7.470729 7.341134 6.991247 0.000000 2.743765 3.440759 5.223827 3.975721 5.620231 2.166971 3.755726 4.099704 1.103168 2.849419 4.846584 5.387146 5.976036 6.195674 4.706220 5.909808 5.626544 5.209752 1.799422 0.000000 2.671659 2.709036 4.690910 3.486974 5.568922 2.170204 2.976826 3.022405 1.102637 3.524346 3.980975 4.068319 4.816461 4.849767 4.362396 6.095015 6.254643 6.070817 1.798073 1.788100 0.000000 2.687278 2.675301 5.350010 5.821748 6.552081 2.162193 3.511854 3.504521 3.524849 1.101461 4.729339 4.691818 5.670332 5.645859 5.769050 7.426048 7.106922 7.247129 3.859789 3.847229 4.325465 0.000000 2.721480 3.432149 5.560970 5.372854 6.193083 2.159473 4.007472 4.323587 2.860495 1.103114 5.215298 5.687526 6.398053 6.585655 5.521875 6.738372 6.171239 6.024556 3.256464 2.675907 3.842351 1.795329 0.000000 3.431521 2.744313 6.427214 6.292562 7.479807 2.161122 4.325185 4.034127 2.852778 1.103176 5.700395 5.228224 6.610579 6.408697 6.577682 8.154790 7.768589 7.611928 2.694799 3.205048 3.855434 1.795162 1.794482 0.000000 4.499936 2.835926 5.384826 6.038225 7.487423 4.246405 3.455026 2.176615 4.914067 5.227093 3.967638 1.092687 3.471128 2.205462 6.215500 8.678130 9.244568 9.624633 5.097665 5.945135 4.589980 5.112852 6.207592 5.440736 0.000000 4.671932 5.281626 2.651081 4.220691 4.617954 5.706551 3.402796 3.884002 6.339259 6.847713 2.163043 3.468805 1.093867 2.189102 3.748879 5.963432 7.027609 7.886635 7.171283 6.873869 5.731905 6.648544 7.338412 7.660288 4.382910 0.000000 5.281729 4.679734 4.616777 5.762117 6.779113 5.715443 3.890542 3.397366 6.373130 6.842826 3.441661 2.178005 2.169117 1.094534 5.658017 8.085270 8.992288 9.648770 6.880897 7.225256 5.794225 6.621655 7.640473 7.361656 2.535321 2.514060 0.000000 4.556754 6.744425 2.323637 3.222948 1.020377 6.051355 4.548722 5.934225 6.517693 6.733340 3.733230 6.601323 4.679465 6.034754 2.054076 2.179647 2.998704 4.243576 7.618383 6.302132 6.267337 6.676270 6.505956 7.808746 7.692484 4.564417 6.832696 0.000000 6.134730 8.376545 4.319935 3.850479 2.099603 7.471762 6.325161 7.695154 7.490077 8.207857 5.633615 8.428086 6.565391 7.899019 3.296817 1.107609 2.169111 3.238098 8.564780 7.016676 7.150472 8.403150 7.779129 9.214780 9.501281 6.392008 8.673753 2.445196 0.000000 5.223895 7.311341 3.959238 2.546659 2.091038 6.378979 5.464530 6.736961 6.118505 7.279498 4.993046 7.535608 5.996345 7.183529 2.580551 1.102997 2.162239 2.657549 7.147976 5.633982 5.683477 7.668587 6.894795 8.192105 8.554313 6.026060 8.015174 3.002830 1.788016 0.000000 5.414357 7.810471 4.713516 4.427796 2.840622 6.624677 6.116538 7.490354 6.814691 6.900941 5.892109 8.528763 7.146214 8.348089 3.857712 2.235812 1.100538 2.128564 7.839999 6.145147 6.871343 7.059791 6.222812 7.901440 9.563631 7.292884 9.297257 2.975857 2.612838 3.126231 0.000000 5.882625 8.061184 6.175421 4.996245 4.494717 6.655987 6.885484 8.089776 6.386290 6.840251 7.050731 9.296108 8.398151 9.408058 5.036185 3.542001 2.143449 1.095956 7.235629 5.437203 6.562988 7.328428 5.968668 7.628945 10.226606 8.749393 10.428798 5.034861 4.165264 3.751338 2.477296 0.000000 5.574231 7.629456 5.568770 3.844310 3.890471 6.361010 6.336441 7.504489 5.828097 6.942817 6.379379 8.588716 7.610752 8.611190 4.206816 2.798054 2.142588 1.096758 6.707757 4.976507 5.707438 7.542210 6.270127 7.712004 9.516416 7.909828 9.572236 4.715627 3.533402 2.454293 3.114224 1.868514 0.000000 C13H15NO4 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 0 234.14339999999987 AuxInfo=1/0/N:18,9,10,17,14,13,12,16,11,8,7,15,6,5,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33OOOO1NCC3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s2s7;s6;s6;s3s7;s8;s11;s12s13;s3s4s5;s5;s16;s17;s9;s9;s9;s10;s10;s10;s12;s13;s14;s5;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091846 0.2812177 0.2096136 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= 8556 LenP2D= 27617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.14D-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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -858.550941436174 -858.454819221021 0.096122215153 -858.772194654547 -0.317375433526 -858.724769665215 0.047424989333 -858.880531242981 -0.155761577766 -858.925114221887 -0.044582978906 -858.925947858001 -0.000833636114 -858.926354957701 -0.000407099699 -858.926379978894 -0.000025021193 -858.926326352951 0.000053625943 -858.926326143837 0.000000209114 -858.926326764254 -0.000000620417 -858.926326907105 -0.000000142851 -858.926326946131 -0.000000039026 -858.926326950956 -0.000000004825 -858.926326951040 -0.000000000084 -858.926326951049 -0.000000000009 -858.926326951 17 8.548787751396e+02 -4.643557473561e+03 1.611371666314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284154. IVT= 154204 IEndB= 154204 NGot= 4160749568 MDV= 3915162275 LenX= 3915162275 LenY= 3915117734 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= 4160749024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139758. 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= 9.50D-15 1.00D-09 XBig12= 3.36D+02 9.07D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 1.12D+02 2.65D+00. 99 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 5.22D-01 7.56D-02. 99 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 2.29D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 3.07D-08 1.80D-05. 9 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 3.45D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 7.47D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.441 -13.116 188.809 8.738 5.555 106.948 303.997 -10.664 347.383 34.408 27.590 193.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1561.200S Mon May 1 08:45:29 2017 -18.80471 -18.79880 -18.79746 -18.74687 -14.03426 -10.04566 -10.02420 -9.96825 -9.96363 -9.96308 -9.94742 -9.91465 -9.90866 -9.90778 -9.90556 -9.90206 -9.89851 -9.89272 -1.01707 -1.00711 -0.93643 -0.93102 -0.85898 -0.78348 -0.72734 -0.71966 -0.68293 -0.65653 -0.64097 -0.63953 -0.57537 -0.56128 -0.54382 -0.53898 -0.52027 -0.50073 -0.47811 -0.44478 -0.43742 -0.43639 -0.42246 -0.41870 -0.40531 -0.39850 -0.39438 -0.37589 -0.36450 -0.36408 -0.36115 -0.35805 -0.34556 -0.34380 -0.33912 -0.33103 -0.32595 -0.31835 -0.31243 -0.30847 -0.29221 -0.27520 -0.26002 -0.24085 -0.23237 -0.22366 -0.20534 -0.17943 -0.03730 -0.03107 -0.02573 -0.00355 0.03601 0.04818 0.06468 0.07111 0.08414 0.10353 0.11017 0.11400 0.11607 0.11800 0.12120 0.12269 0.14138 0.14479 0.15060 0.15212 0.16356 0.16625 0.16983 0.17398 0.17903 0.18184 0.18872 0.18954 0.20606 0.21174 0.21979 0.22948 0.23848 0.24459 0.25107 0.25751 0.27228 0.27905 0.28265 0.28859 0.29670 0.29984 0.31023 0.31532 0.31763 0.33608 0.34397 0.34636 0.35351 0.35619 0.35929 0.36429 0.36855 0.37496 0.37951 0.38672 0.39027 0.39660 0.40543 0.41447 0.42570 0.42888 0.43989 0.44951 0.46977 0.47745 0.50610 0.51790 0.51938 0.52431 0.52931 0.55564 0.56851 0.58320 0.60830 0.61609 0.62316 0.62994 0.64209 0.64830 0.68869 0.69538 0.71980 0.73741 0.78511 0.79087 0.81420 0.83054 0.83876 0.85365 0.87472 0.87882 0.89701 0.91308 0.92521 0.93044 0.94217 0.95877 0.97357 0.99965 1.01101 1.03039 1.04854 1.05317 1.07256 1.08269 1.08967 1.10000 1.11739 1.13598 1.14872 1.16853 1.16983 1.17777 1.21070 1.22484 1.24171 1.26271 1.29029 1.33971 1.42243 1.44358 1.69942 1.73547 1.79331 1.83024 22.27625 22.36262 22.39292 22.47177 22.54985 22.56441 22.57577 22.61490 22.62535 22.64626 22.66552 22.67036 22.77367 31.46930 41.53822 41.54646 41.57107 41.57759 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 O O N 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 -0.262618 -0.276507 -0.342445 -0.247236 -0.358490 0.273841 0.109137 0.219468 -0.652138 -0.679715 0.282975 -0.378788 -0.373120 -0.181697 0.281684 -0.454127 -0.010276 -0.544823 0.222029 0.229989 0.255268 0.246804 0.227480 0.225750 0.249784 0.248238 0.228154 0.328126 0.227125 0.249132 0.215131 0.217127 0.224738 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 O O N C C C C C C C C C C C C C -0.262618 -0.276507 -0.342445 -0.247236 -0.030363 0.273841 0.109137 0.219468 0.055148 0.020318 0.282975 -0.129004 -0.124882 0.046457 0.281684 0.022129 0.204855 -0.102957 0.00000 -7.52362405e-01 2.71511818e-01 -5.45990461e-01 1.81440785e+02 -1.31160440e+01 1.88809228e+02 8.73786477e+00 5.55457117e+00 1.06947648e+02 -4.3339 -0.0003 -0.0001 0.0003 4.8368 6.9054 22.2786 27.6924 51.0528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1023 27.4022 51.0367 52.0630 60.1995 74.2257 102.8051 137.5201 160.7536 196.8048 213.7873 237.8702 240.4503 276.9071 295.3813 307.4088 329.0791 350.9092 373.3889 424.7289 476.1888 486.2087 511.3082 525.6205 544.8059 551.2467 582.5844 610.1016 648.1316 661.2641 691.3806 700.3862 714.6177 736.2617 750.1819 773.2364 823.6458 848.8476 871.8334 912.4109 927.7590 943.2473 952.3492 955.7162 967.6115 985.3118 992.6679 999.0636 1043.8182 1070.1722 1095.3423 1146.4842 1158.7807 1176.5045 1195.8380 1206.2917 1235.2600 1256.1279 1264.8099 1266.9712 1288.6434 1346.0184 1384.7380 1395.3102 1407.3695 1429.7748 1446.2508 1448.1069 1450.3712 1450.7270 1465.8571 1467.1920 1471.9547 1486.4079 1610.6123 1625.7028 1660.9402 1709.2247 2992.5094 3002.1268 3008.4181 3076.0143 3088.4723 3103.9387 3105.1140 3110.5291 3112.6819 3121.0287 3148.1555 3171.3224 3185.0119 3200.2791 3572.4542 4.4610 3.7168 4.4544 3.4565 4.0493 5.4329 2.8458 3.7829 1.0716 1.6998 1.9591 3.8941 4.1607 5.7465 2.7181 4.1516 4.4484 2.2640 3.4209 2.3404 3.9517 3.8448 4.7356 4.2066 1.1983 4.5632 5.1746 4.2971 2.6375 4.8264 8.0733 4.6659 4.0678 3.5434 6.2925 1.9639 5.8335 3.6738 1.4342 1.8101 1.4719 1.2993 1.7466 1.5704 1.8164 1.3996 2.4959 1.4721 1.9751 5.0060 2.5536 2.0567 1.4270 2.0238 2.9025 2.6801 1.7410 3.1509 1.3615 3.2320 1.2381 1.2205 1.3082 1.2474 4.0754 1.1791 1.7448 1.0628 1.1980 1.3343 2.3955 1.2568 1.0631 1.8765 9.5152 8.3644 4.6904 10.2099 1.0649 1.0352 1.0358 1.0918 1.0687 1.0911 1.1003 1.1008 1.0997 1.1009 1.0870 1.0935 1.0980 1.1150 1.0774 0.0013 0.0016 0.0068 0.0055 0.0086 0.0176 0.0177 0.0422 0.0163 0.0388 0.0528 0.1298 0.1417 0.2596 0.1397 0.2312 0.2838 0.1643 0.2810 0.2488 0.5280 0.5355 0.7294 0.6847 0.2096 0.8170 1.0348 0.9424 0.6528 1.2434 2.2737 1.3485 1.2239 1.1317 2.0864 0.6918 2.3316 1.5596 0.6423 0.8878 0.7465 0.6811 0.9334 0.8451 1.0020 0.8006 1.4491 0.8657 1.2679 3.3779 1.8051 1.5928 1.1290 1.6505 2.4455 2.2978 1.5652 2.9292 1.2832 3.0567 1.2114 1.3029 1.4779 1.4308 4.7559 1.4201 2.1503 1.3131 1.4848 1.6546 3.0327 1.5940 1.3571 2.4427 14.5429 13.0247 7.6237 17.5739 5.6185 5.4969 5.5232 6.0865 6.0058 6.1938 6.2503 6.2753 6.2776 6.3183 6.3475 6.4795 6.5625 6.7284 8.1018 0.4153 0.1096 8.2735 0.8139 2.0714 2.5878 0.0825 1.6676 0.0293 1.2532 0.2541 0.5106 0.8908 1.7489 0.1553 16.3494 1.7297 0.4075 6.4772 1.7595 9.4594 0.3927 2.5720 7.4025 114.1222 2.6752 2.1230 9.1551 28.0695 2.5944 13.7481 12.4263 24.1081 32.0021 29.0059 50.0461 32.7178 87.9333 2.9084 11.1082 4.0614 2.5207 33.4415 42.0711 58.0175 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