Gaussian 09 GINC-KIMIK2027 CBGUSER 000030156 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 239.59359999999987 0 1 AuxInfo=1/0/N:17,13,16,14,11,12,10,15,7,6,9,8,1,5,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30ClOO1NN2C3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHH/rB:;;;;s4;s6;s2s5s7;s3s4;s5s9;s6;s7;s4;s11;s1s12s14;s2;s16;s10;s10;s11;s12;s13;s13;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15881.inp" -scrdir="/scratch/" chk=000030156.chk nprocshared=4 mem=7GB #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 000030156 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 35 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 34.9688527 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 3 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 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 1 2 2 3 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 13 14 14 16 16 16 17 17 17 15 8 16 9 6 9 13 8 10 7 11 8 12 10 18 19 14 20 15 21 22 23 24 15 25 17 26 27 28 29 30 1.7203 1.3514 1.4162 1.2341 1.4411 1.4006 1.4643 1.2834 1.4502 1.4107 1.4098 1.4721 1.4067 1.5074 1.0959 1.0956 1.3977 1.0873 1.3913 1.0885 1.0941 1.0947 1.0944 1.3876 1.0872 1.5138 1.0967 1.0969 1.0937 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 9 8 4 4 7 6 6 8 2 2 5 3 3 4 5 5 5 9 9 18 6 6 14 7 7 15 4 4 4 22 22 23 11 11 15 1 1 12 2 2 2 17 17 26 16 16 16 28 28 29 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 9 13 13 10 7 11 11 8 12 12 5 7 7 4 10 10 9 18 19 18 19 19 14 20 20 15 21 21 22 23 24 23 24 24 15 25 25 12 14 14 17 26 27 26 27 27 28 29 30 29 30 30 113.5072 124.5716 117.7785 117.6324 115.4016 123.3295 119.3472 117.3029 122.1174 120.6857 117.1334 120.2434 110.9165 128.8093 124.2514 119.093 116.5919 107.1414 113.7553 108.9911 111.8725 108.6092 106.359 121.6961 121.3608 116.9171 120.5602 120.2459 119.1937 111.1726 110.2518 109.045 107.7656 107.8178 110.7612 120.0904 119.0563 120.8517 120.2224 120.1537 119.6232 109.0054 110.3897 110.5339 108.6512 108.4118 109.7973 110.9864 110.6285 110.6223 108.8109 108.8158 106.8597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 8 8 9 9 13 13 6 6 13 13 6 6 6 9 9 9 10 10 8 8 8 4 4 11 11 4 4 7 7 6 6 12 12 6 6 8 8 3 3 3 4 4 4 6 6 20 20 7 7 21 21 11 11 25 25 2 2 2 26 26 26 27 27 27 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 8 8 16 16 16 6 6 6 6 9 9 9 9 13 13 13 13 13 13 8 8 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 5 7 17 26 27 7 11 7 11 3 10 3 10 22 23 24 22 23 24 2 7 9 18 19 8 12 8 12 14 20 14 20 2 5 2 5 15 21 15 21 5 18 19 5 18 19 15 25 15 25 1 14 1 14 1 12 1 12 28 29 30 28 29 30 28 29 30 -1.8407 -179.9944 179.3982 -61.335 60.3379 29.3845 -152.3032 -152.1792 26.133 -172.6532 10.2827 8.9084 -168.1556 162.2258 42.7749 -79.0332 -19.2276 -138.6785 99.5134 -179.6394 -1.8527 73.8699 -50.3033 -168.7872 3.7002 -179.2838 -174.6442 2.3718 179.5576 1.474 -2.0293 179.8871 136.1387 -41.8144 -40.9779 141.069 -1.2219 178.9003 175.9384 -3.9394 104.5221 -130.1628 -13.071 -78.255 47.0602 164.152 0.4967 -179.0502 178.6614 -0.8854 179.9084 -0.3856 -0.2126 179.4935 -179.5471 0.7466 -0.0085 -179.7148 179.9703 -59.1382 59.0766 59.6274 -179.481 -61.2662 -59.6548 61.2367 179.4515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7905 LenP2D= 26068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.61D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00583 0.00669 0.01267 0.01475 0.01581 0.01622 0.01805 0.01959 0.02039 0.02061 0.02108 0.02181 0.02202 0.02251 0.02281 0.02335 0.03604 0.04013 0.05478 0.05527 0.05668 0.05823 0.07133 0.07345 0.07729 0.07942 0.11031 0.11678 0.12394 0.13596 0.15346 0.15797 0.15950 0.16000 0.16005 0.16007 0.16009 0.16106 0.16231 0.18621 0.21485 0.21991 0.22257 0.23161 0.23698 0.24479 0.24606 0.24999 0.25053 0.25106 0.26146 0.27550 0.30567 0.30951 0.32653 0.33835 0.34038 0.34173 0.34193 0.34231 0.34257 0.34280 0.34322 0.34364 0.34490 0.34993 0.35073 0.35139 0.35507 0.36318 0.36700 0.38709 0.39987 0.41018 0.41526 0.43503 0.44617 0.45646 0.47215 0.48145 0.57388 0.69573 0.92673 RFO step: Lambda=-1.67679592D-07. 1 2 0.00081222 0.00000075 0.00000076 0.00000027 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 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 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 3.44133 2.62984 2.81949 2.38528 2.70643 2.67197 2.80488 2.46855 2.79243 2.70936 2.69058 2.81163 2.68389 2.89753 2.10190 2.07772 2.65745 2.06625 2.64629 2.06435 2.07972 2.08167 2.09053 2.66322 2.06678 2.88242 2.08922 2.08790 2.08872 2.08518 2.08583 2.03163 2.18137 2.06663 2.02791 2.05381 2.14961 2.06345 2.06691 2.13243 2.08787 2.06278 2.09951 1.95413 2.22884 2.11555 2.14276 2.02488 1.95306 1.94988 1.89785 1.90090 1.86026 1.89907 2.12410 2.08598 2.07309 2.09753 2.07068 2.11485 1.87888 1.91262 1.95481 1.92522 1.87753 1.91429 2.07325 2.10357 2.10636 2.08496 2.08166 2.11655 1.85812 1.89196 1.89011 1.97230 1.96910 1.87949 1.91410 1.93629 1.93913 1.89111 1.89010 1.89182 -0.02439 3.08014 -3.12777 -1.00100 1.03346 0.78256 -2.44660 -2.49367 0.56036 3.04218 -0.10300 0.03255 -3.11263 2.77070 0.67657 -1.45201 -0.49376 -2.58790 1.56671 3.07198 -0.02616 1.22601 -0.91072 -3.00698 -0.08160 3.04388 -3.13547 -0.00999 -3.06279 0.08578 -0.00454 -3.13915 2.53104 -0.65100 -0.59466 2.50648 0.01914 -3.10535 -3.13792 0.02077 1.97873 -2.14003 -0.09388 -1.15921 1.00521 3.05136 0.00991 -3.13111 -3.13861 0.00355 3.13362 -0.01391 -0.02551 3.11014 3.13504 -0.00062 -0.00713 3.14040 -3.13698 -1.04855 1.05725 1.07127 -3.12349 -1.01769 -1.06612 1.02231 3.12811 0.00009 0.00001 0.00005 -0.00013 -0.00003 0.00001 0.00003 0.00005 0.00011 0.00000 0.00003 -0.00007 0.00004 -0.00006 -0.00003 -0.00001 -0.00002 0.00000 -0.00006 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00005 -0.00006 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00006 -0.00002 0.00005 -0.00031 0.00020 0.00014 0.00013 0.00021 0.00010 0.00007 -0.00006 0.00000 -0.00009 -0.00005 -0.00003 -0.00006 0.00001 -0.00008 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00006 0.00004 0.00002 0.00001 -0.00003 -0.00003 -0.00009 0.00001 0.00018 -0.00013 -0.00024 0.00009 0.00001 -0.00011 0.00008 0.00001 -0.00009 -0.00014 -0.00001 0.00015 -0.00003 0.00009 -0.00005 -0.00008 -0.00005 -0.00013 -0.00009 0.00006 0.00031 0.00010 -0.00013 0.00003 0.00000 -0.00007 0.00006 -0.00007 -0.00003 -0.00013 0.00011 0.00014 -0.00001 -0.00007 0.00007 0.00000 -0.00005 -0.00002 0.00007 -0.00002 -0.00003 -0.00001 0.00013 0.00014 -0.00022 -0.00006 -0.00004 -0.00004 -0.00001 -0.00001 0.00016 0.00003 -0.00007 -0.00014 -0.00002 -0.00030 -0.00041 -0.00059 0.00013 -0.00005 0.00093 0.00080 0.00038 0.00025 -0.00067 -0.00074 -0.00062 -0.00017 -0.00023 -0.00012 -0.00031 -0.00019 0.00017 0.00038 0.00011 -0.00028 -0.00027 -0.00011 -0.00010 0.00019 0.00017 0.00004 0.00002 0.00054 0.00042 0.00053 0.00041 0.00010 0.00025 0.00012 0.00026 -0.00079 -0.00097 -0.00062 -0.00066 -0.00084 -0.00049 0.00001 -0.00005 0.00003 -0.00003 -0.00013 -0.00005 -0.00028 -0.00020 0.00007 -0.00001 0.00014 0.00006 -0.00003 -0.00010 0.00005 -0.00006 -0.00013 0.00002 0.00003 -0.00004 0.00011 0.00017 0.00001 0.00013 -0.00014 0.00007 -0.00009 0.00004 0.00002 0.00017 -0.00001 0.00006 -0.00012 0.00010 -0.00013 -0.00004 -0.00001 -0.00001 0.00001 -0.00008 -0.00003 0.00001 -0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00020 -0.00025 -0.00004 -0.00004 0.00007 0.00000 -0.00005 -0.00001 0.00006 -0.00013 0.00007 0.00007 -0.00012 0.00016 -0.00005 -0.00010 -0.00009 -0.00012 0.00029 0.00012 -0.00010 0.00003 -0.00008 0.00004 -0.00007 -0.00002 0.00010 0.00010 -0.00008 -0.00002 -0.00008 -0.00004 0.00012 -0.00010 0.00005 0.00005 -0.00005 -0.00010 0.00015 0.00007 -0.00003 0.00000 -0.00008 -0.00008 0.00013 0.00017 0.00000 0.00000 -0.00004 -0.00004 -0.00009 -0.00012 0.00017 -0.00004 -0.00011 0.00002 0.00024 0.00066 0.00020 0.00062 -0.00020 -0.00020 -0.00019 -0.00020 -0.00173 -0.00164 -0.00172 -0.00174 -0.00166 -0.00174 -0.00001 -0.00035 0.00028 0.00003 0.00029 -0.00011 -0.00005 -0.00053 -0.00047 0.00005 0.00025 0.00045 0.00065 -0.00004 0.00026 -0.00010 0.00021 0.00015 -0.00010 0.00021 -0.00004 0.00006 0.00009 0.00018 0.00007 0.00010 0.00019 -0.00009 0.00006 -0.00030 -0.00014 0.00011 0.00021 0.00036 0.00047 -0.00014 -0.00024 -0.00029 -0.00040 -0.00003 0.00002 -0.00009 0.00001 0.00006 -0.00005 -0.00004 0.00001 -0.00010 0.00046 0.00008 0.00011 -0.00008 -0.00023 0.00010 0.00018 0.00015 0.00038 0.00009 0.00013 -0.00019 0.00010 -0.00022 -0.00009 -0.00004 -0.00007 0.00002 -0.00015 -0.00003 -0.00001 -0.00006 -0.00004 -0.00006 -0.00004 -0.00008 0.00000 -0.00001 0.00002 -0.00004 -0.00004 -0.00007 0.00006 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0.00001 3.44178 2.62992 2.81960 2.38519 2.70620 2.67208 2.80506 2.46870 2.79281 2.70944 2.69071 2.81145 2.68399 2.89731 2.10181 2.07768 2.65739 2.06626 2.64613 2.06432 2.07971 2.08161 2.09048 2.66316 2.06674 2.88234 2.08922 2.08789 2.08874 2.08514 2.08579 2.03156 2.18142 2.06701 2.02753 2.05353 2.14966 2.06352 2.06680 2.13246 2.08787 2.06276 2.09924 1.95419 2.22906 2.11539 2.14301 2.02478 1.95288 1.94975 1.89760 1.90110 1.86044 1.89928 2.12424 2.08577 2.07315 2.09745 2.07059 2.11502 1.87890 1.91251 1.95467 1.92524 1.87763 1.91440 2.07308 2.10369 2.10641 2.08486 2.08154 2.11677 1.85817 1.89190 1.89010 1.97235 1.96916 1.87940 1.91421 1.93625 1.93910 1.89106 1.89004 1.89189 -0.02448 3.08024 -3.12796 -1.00114 1.03318 0.78239 -2.44652 -2.49334 0.56093 3.04292 -0.10240 0.03274 -3.11258 2.76831 0.67419 -1.45435 -0.49567 -2.58979 1.56485 3.07166 -0.02670 1.22645 -0.91031 -3.00658 -0.08199 3.04356 -3.13610 -0.01055 -3.06254 0.08621 -0.00405 -3.13849 2.53153 -0.65032 -0.59424 2.50710 0.01940 -3.10520 -3.13760 0.02099 1.97799 -2.14091 -0.09432 -1.15980 1.00447 3.05107 0.00983 -3.13110 -3.13888 0.00338 3.13360 -0.01375 -0.02543 3.11040 3.13498 -0.00087 -0.00728 3.14006 -3.13704 -1.04863 1.05721 1.07122 -3.12355 -1.01772 -1.06613 1.02228 3.12812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000024 0.004635 0.000812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.416462e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 13 14 14 16 16 16 17 17 17 15 8 16 9 6 9 13 8 10 7 11 8 12 10 18 19 14 20 15 21 22 23 24 15 25 17 26 27 28 29 30 1.8211 1.3917 1.492 1.2622 1.4322 1.4139 1.4843 1.3063 1.4777 1.4337 1.4238 1.4879 1.4203 1.5333 1.1123 1.0995 1.4063 1.0934 1.4004 1.0924 1.1005 1.1016 1.1063 1.4093 1.0937 1.5253 1.1056 1.1049 1.1053 1.1034 1.1038 -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 = 0.0001|-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 = 0.0|-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 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 8 6 6 9 8 4 4 7 6 6 8 2 2 5 3 3 4 5 5 5 9 9 18 6 6 14 7 7 15 4 4 4 22 22 23 11 11 15 1 1 12 2 2 2 17 17 26 16 16 16 28 28 29 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 9 13 13 10 7 11 11 8 12 12 5 7 7 4 10 10 9 18 19 18 19 19 14 20 20 15 21 21 22 23 24 23 24 24 15 25 25 12 14 14 17 26 27 26 27 27 28 29 30 29 30 30 116.4036 124.9831 118.4093 116.1905 117.6747 123.1634 118.2269 118.4254 122.1791 119.626 118.1887 120.2933 111.9634 127.7034 121.2118 122.7709 116.0169 111.9018 111.72 108.7389 108.9134 106.5849 108.8089 121.7021 119.5176 118.7791 120.1794 118.6411 121.172 107.6517 109.585 112.0024 110.3068 107.5748 109.6807 118.7885 120.5259 120.6855 119.4592 119.2705 121.2695 106.4624 108.4012 108.2955 113.0043 112.8213 107.687 109.6701 110.9414 111.104 108.3527 108.2947 108.3932 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 8 8 8 9 9 13 13 6 6 13 13 6 6 6 9 9 9 10 10 8 8 8 4 4 11 11 4 4 7 7 6 6 12 12 6 6 8 8 3 3 3 4 4 4 6 6 20 20 7 7 21 21 11 11 25 25 2 2 2 26 26 26 27 27 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 8 8 16 16 16 6 6 6 6 9 9 9 9 13 13 13 13 13 13 8 8 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 5 7 17 26 27 7 11 7 11 3 10 3 10 22 23 24 22 23 24 2 7 9 18 19 8 12 8 12 14 20 14 20 2 5 2 5 15 21 15 21 5 18 19 5 18 19 15 25 15 25 1 14 1 14 1 12 1 12 28 29 30 28 29 30 28 29 -1.3975 176.4788 -179.2082 -57.3532 59.2129 44.8375 -140.1797 -142.8766 32.1062 174.3043 -5.9013 1.8649 -178.3407 158.7497 38.7645 -83.1939 -28.2903 -148.2755 89.7661 176.0115 -1.4989 70.2451 -52.1805 -172.2874 -4.6755 174.4012 -179.6489 -0.5722 -175.4848 4.9151 -0.2599 -179.8601 145.018 -37.2998 -34.0715 143.6108 1.0968 -177.9233 -179.7898 1.1902 113.3727 -122.6147 -5.3788 -66.4181 57.5945 174.8303 0.5676 -179.3995 -179.8293 0.2036 179.5434 -0.7972 -1.4618 178.1976 179.6245 -0.0355 -0.4085 179.9315 -179.7356 -60.0774 60.5759 61.379 -178.9628 -58.3096 -61.0839 58.5743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.59359999999987 AuxInfo=1/0/N:17,13,16,14,11,12,10,15,7,6,9,8,1,5,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30ClOO1NN2C3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHH/rB:;;;;s4;s6;s2s5s7;s3s4;s5s9;s6;s7;s4;s11;s1s12s14;s2;s16;s10;s10;s11;s12;s13;s13;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.184247 0.000000 8.121953 5.047044 0.000000 5.994598 4.124215 2.330325 0.000000 6.295277 2.284897 3.202857 3.056917 0.000000 4.554388 3.537113 3.651722 1.441127 3.131512 0.000000 4.014112 2.326808 4.263621 2.510196 2.486486 1.410720 0.000000 5.151114 1.351428 3.943365 2.986571 1.283429 2.523002 1.472130 0.000000 6.911015 4.127097 1.234140 1.400578 2.379852 2.515770 3.068627 2.910144 0.000000 6.615053 3.581357 2.367341 2.474637 1.450180 2.906413 2.833090 2.312353 1.507363 0.000000 3.998760 4.624105 4.770991 2.460880 4.507954 1.409817 2.408791 3.781570 3.730432 4.198351 0.000000 2.702701 2.741247 5.660311 3.788796 3.609707 2.448308 1.406659 2.456558 4.451617 4.067015 2.776055 0.000000 6.772404 5.356052 2.793833 1.464266 4.434099 2.487540 3.764445 4.350340 2.451126 3.809122 2.872523 4.900244 0.000000 2.698713 4.843001 6.047710 3.755673 5.209477 2.451883 2.792345 4.260609 4.928703 5.111384 1.397683 2.401953 4.252495 0.000000 1.720327 4.069024 6.420470 4.274454 4.848160 2.834120 2.429885 3.747175 5.220211 5.057640 2.413205 1.391252 5.097884 1.387574 0.000000 6.497877 1.416213 5.383266 5.037702 2.570052 4.737228 3.621037 2.314907 4.696649 4.020126 5.937459 4.111781 6.257654 6.244198 5.464059 0.000000 6.873847 2.386155 6.784752 6.315523 4.072514 5.881030 4.705146 3.622947 6.117819 5.520290 6.936822 4.874637 7.440986 7.047861 6.127807 1.513840 0.000000 6.045095 3.919449 3.152889 2.707785 2.141103 2.771262 2.702311 2.613209 2.168838 1.095870 3.848467 3.715918 4.054931 4.618623 4.562371 4.564452 6.015981 0.000000 7.620024 4.359436 2.469176 3.364343 2.082687 3.974071 3.906667 3.214106 2.127590 1.095649 5.231374 5.091679 4.542870 6.164796 6.104974 4.502627 6.013331 1.754348 0.000000 4.822546 5.595495 4.887225 2.702056 5.270915 2.182943 3.411733 4.693208 4.028254 4.757737 1.087278 3.862050 2.567621 2.124053 3.375461 6.861154 7.892527 4.434564 5.710351 0.000000 2.839223 2.513376 6.321611 4.675019 3.799786 3.433949 2.169317 2.653327 5.138068 4.515202 3.864503 1.088471 5.868198 3.384069 2.144209 3.737881 4.296683 4.204336 5.445138 4.950292 0.000000 7.799089 5.814580 2.374700 2.120904 4.692397 3.398563 4.538028 4.837999 2.546563 4.046028 3.952320 5.779755 1.094052 5.329053 6.108897 6.517568 7.718338 4.503458 4.577885 3.646803 6.681168 0.000000 6.499349 5.370355 3.680141 2.109991 4.904468 2.661288 3.869050 4.574339 3.274505 4.549744 2.776399 4.839904 1.094675 4.019047 4.904060 6.352308 7.370225 4.799646 5.383245 2.455442 5.815248 1.768082 0.000000 6.904503 6.144135 3.349948 2.094635 5.109565 2.899848 4.283418 5.045578 3.023189 4.257929 2.909140 5.295072 1.094364 4.262312 5.288364 7.111580 8.336676 4.272858 4.931935 2.288098 6.320767 1.768419 1.801456 0.000000 2.863397 5.894308 6.911046 4.607917 6.283543 3.425131 3.879307 5.347526 5.844929 6.108323 2.147426 3.394537 4.861774 1.087175 2.157433 7.303086 8.044429 5.563722 7.139970 2.418022 4.289962 5.951905 4.544751 4.702211 0.000000 6.780782 2.071430 5.585415 5.424783 2.558148 5.136781 3.971967 2.614124 4.902019 3.921208 6.363507 4.416727 6.753890 6.646408 5.805691 1.096749 2.134600 4.371065 4.223086 7.303956 3.942794 7.014580 6.991076 7.518704 7.714831 0.000000 7.251459 2.073301 4.812707 4.829946 2.520660 4.834873 3.969724 2.608936 4.342755 3.890350 6.122246 4.740105 5.929346 6.641605 6.053803 1.096885 2.131617 4.658079 4.263485 6.936419 4.566511 6.014508 6.055433 6.857245 7.705211 1.794691 0.000000 7.933137 3.342422 7.280878 7.106646 4.664324 6.806770 5.665544 4.458237 6.746766 6.102979 7.930291 5.912362 8.224102 8.102654 7.193426 2.161900 1.093689 6.679904 6.434168 8.863957 5.316685 8.395864 8.205019 9.145151 9.112797 2.477972 2.474569 0.000000 6.859640 2.647481 6.914038 6.304254 4.516235 5.870563 4.816228 3.917432 6.275141 5.925346 6.834868 4.980324 7.273163 6.945816 6.112254 2.158528 1.095154 6.462737 6.517855 7.741526 4.522544 7.541925 7.053215 8.220971 7.893115 3.053645 2.480342 1.779871 0.000000 6.371255 2.646851 7.464460 6.764341 4.539097 6.119036 4.820086 3.922768 6.669350 5.947956 7.049769 4.681450 7.949082 6.952204 5.873120 2.158347 1.095016 6.265984 6.494776 8.068398 3.906342 8.348197 7.857831 8.772182 7.904148 2.483920 3.051371 1.779814 1.758986 0.000000 0.4836500 0.3404327 0.2173351 -10.00786 -9.99654 -9.97903 -9.97106 -9.94280 -9.94147 -9.93612 -9.93291 -9.93148 -9.93105 -9.92935 -9.88381 -9.19867 -7.02404 -7.01052 -7.00994 -1.01982 -0.97731 -0.89308 -0.86096 -0.84363 -0.78908 -0.73131 -0.70395 -0.69362 -0.68253 -0.63994 -0.61755 -0.58034 -0.57361 -0.53371 -0.51306 -0.49337 -0.46913 -0.46439 -0.45343 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3.002610 4.359760 2.998004 5.409090 1.106259 4.353454 5.381706 7.378257 8.583473 4.448335 5.023632 2.331997 6.428364 1.780515 1.805014 0.000000 2.930396 6.054691 6.857876 4.625951 6.333094 3.461400 3.939670 5.426501 5.842344 6.146424 2.176270 3.439225 4.901303 1.093693 2.180717 7.536182 8.222031 5.586087 7.186004 2.488243 4.347325 5.995892 4.549861 4.810648 0.000000 6.942958 2.118907 5.975021 5.544918 2.647261 5.249770 4.060718 2.700795 5.129372 4.010340 6.495133 4.517048 6.869324 6.788260 5.913258 1.105566 2.206105 4.409058 4.291823 7.418226 4.017968 7.035928 7.093722 7.701414 7.858062 0.000000 7.419832 2.117023 5.375094 5.065641 2.652874 5.055263 4.103715 2.712172 4.713836 4.063846 6.374071 4.838411 6.148375 6.870816 6.193268 1.104867 2.203316 4.795157 4.389644 7.190886 4.562891 6.129809 6.272829 7.124540 7.949988 1.784722 0.000000 7.984581 3.390022 7.897450 7.349001 4.848238 7.011315 5.775640 4.580085 7.143240 6.311155 8.158414 5.953099 8.459679 8.287849 7.272469 2.164084 1.105304 6.816037 6.629844 9.111944 5.237946 8.552004 8.426581 9.431594 9.305177 2.555456 2.550517 0.000000 6.888083 2.669379 7.468689 6.520417 4.647506 6.070961 4.896852 3.994385 6.637498 6.099000 7.080615 4.976481 7.473701 7.143759 6.176695 2.178816 1.103429 6.584837 6.668475 8.020786 4.354414 7.655063 7.243462 8.475103 8.109718 3.118567 2.553210 1.790891 0.000000 6.375830 2.676124 7.918479 6.907093 4.649655 6.241336 4.867624 3.992717 6.945821 6.069295 7.197332 4.670450 8.085464 7.071257 5.901817 2.181123 1.103774 6.314797 6.609604 8.233097 3.783948 8.406372 7.973365 8.973778 8.026418 2.557350 3.118185 1.790515 1.790107 0.000000 0.4499670 0.3348105 0.2070909 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7864 LenP2D= 25789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1183.72239978727 -1183.59896374602 0.123436041247 -1183.88879467067 -0.289830924649 -1183.93133878422 -0.042544113549 -1184.03958917784 -0.108250393624 -1184.04476587389 -0.005176696053 -1184.04622276226 -0.001456888363 -1184.04648180381 -0.000259041550 -1184.04651345868 -0.000031654874 -1184.04651569612 -0.000002237439 -1184.04658551440 -0.000069818278 -1184.04658583298 -0.000000318579 -1184.04658571192 0.000000121053 -1184.04658592854 -0.000000216618 -1184.04658595128 -0.000000022741 -1184.04658595191 -0.000000000629 -1184.04658595197 -0.000000000062 -1184.04658595202 -0.000000000045 -1184.04658595 18 1.180451626472e+03 -5.406430460542e+03 1.729475751856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.86763000e-01 1.85738862e-01 -1.45100366e-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 17 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 0.038198582 -0.024226363 0.006336990 0.022571578 -0.011203422 -0.010713406 -0.028382178 0.027720713 -0.018509779 0.009137684 -0.013090637 -0.005994549 -0.016596181 -0.004545634 0.011330361 -0.010020938 0.016278926 0.002415849 -0.002895775 -0.007397614 0.004906111 0.017732350 0.012779845 -0.004792464 0.014431857 -0.006534526 0.020166344 -0.005777842 -0.001052669 0.011360083 0.004834040 0.008478475 -0.000564696 0.001086319 -0.005167394 0.000963758 0.000580673 0.003419302 -0.004442935 0.003024982 0.015169467 -0.005148199 -0.025961074 0.009259615 -0.001415037 -0.029649295 -0.033541992 -0.005590652 0.010438769 -0.002288801 -0.004718999 0.010633602 0.000802743 0.003258475 -0.004283586 0.002967910 -0.002042562 -0.002307059 0.003885704 -0.001253625 -0.003341059 -0.003201883 -0.000954263 -0.006383032 -0.002390690 0.003230599 0.004618209 0.000016574 -0.003489401 0.004524702 0.008135092 -0.000632961 0.004896383 0.001392559 -0.000556696 -0.004479134 0.005233607 0.006168709 -0.004712487 0.006734231 0.003423491 -0.005667661 -0.002711622 0.000760872 -0.000039695 0.000167949 -0.006752228 0.003787264 -0.005089466 0.003250813 0.038198582 0.011209452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1184.06790677009 -1184.06793038822 -0.000023618133 -1184.06792868240 0.000001705820 -1184.06793052321 -0.000001840806 -1184.06793058245 -0.000000059241 -1184.06793058313 -0.000000000678 -1184.06793058346 -0.000000000338 -1184.06793058346 0.000000000000 -1184.06793058350 -0.000000000039 -1184.06793058 9 1.179324183125e+03 -5.355838635186e+03 1.704956460514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -100.712936 -18.801852 -18.750458 -14.060984 -14.000862 -10.013310 -10.004073 -9.982766 -9.980547 -9.952744 -9.950851 -9.940625 -9.940618 -9.938645 -9.937395 -9.936778 -9.894345 -9.191929 -7.017766 -7.003922 -7.003569 -0.985478 -0.965886 -0.886699 -0.847495 -0.823002 -0.774655 -0.726037 -0.700757 -0.691651 -0.680884 -0.636243 -0.613761 -0.577892 -0.571426 -0.533334 -0.511409 -0.485852 -0.465865 -0.455078 -0.446913 -0.441235 -0.430080 -0.426798 -0.415320 -0.403623 -0.379509 -0.374544 -0.372466 -0.369207 -0.356952 -0.352918 -0.351230 -0.344789 -0.341207 -0.334576 -0.314287 -0.301995 -0.297804 -0.279086 -0.259577 -0.256038 -0.240179 -0.223284 -0.213359 -0.204983 -0.087014 -0.070217 -0.035193 -0.025977 -0.011241 0.053658 0.064953 0.077160 0.084312 0.090242 0.096924 0.105999 0.111256 0.125977 0.133348 0.141473 0.147137 0.157603 0.159147 0.163935 0.165960 0.168860 0.177298 0.185840 0.189084 0.191626 0.202119 0.205821 0.217218 0.225185 0.233521 0.246246 0.255496 0.265758 0.270044 0.273789 0.278701 0.279296 0.291529 0.300717 0.305876 0.311006 0.318442 0.330267 0.342099 0.345265 0.349302 0.358444 0.364997 0.370050 0.382113 0.384702 0.392568 0.413552 0.417886 0.420773 0.432865 0.440877 0.446038 0.468829 0.478531 0.488460 0.498807 0.503495 0.514537 0.523432 0.528106 0.568463 0.597193 0.607207 0.619020 0.628082 0.652017 0.665897 0.677463 0.685140 0.704489 0.726738 0.764265 0.769143 0.779476 0.807873 0.814674 0.844471 0.856024 0.862237 0.874896 0.886315 0.902908 0.915826 0.926549 0.958509 0.962729 0.976320 0.989669 1.022622 1.047212 1.067339 1.070734 1.079997 1.087516 1.092904 1.103476 1.108347 1.127464 1.171000 1.188194 1.225303 1.257398 1.270795 1.303620 1.329721 1.423965 1.483018 1.494015 1.649919 1.762735 5.866486 5.898350 5.900914 8.807712 22.256538 22.424482 22.495261 22.499243 22.534460 22.558095 22.596872 22.601687 22.623708 22.660606 22.678224 22.759309 31.511727 31.540229 41.532357 41.545920 217.711227 137.016882 29.115888 29.117385 22.045842 22.046331 15.957306 15.954857 15.955966 15.956001 15.959649 15.953182 15.954572 15.955910 15.957200 15.954142 15.953370 15.956464 21.398133 20.479014 20.497623 20.497669 2.464355 2.427796 2.060746 2.032573 1.917160 2.319915 1.640850 1.572316 2.033672 1.651597 1.622577 1.685330 1.561547 1.706252 1.420414 1.749287 1.384909 1.675804 1.282511 1.420105 1.509471 1.439315 1.280876 1.210463 1.255772 1.282254 1.355968 1.372243 1.905377 1.527935 1.402012 1.308768 1.629910 1.456255 1.580954 1.474606 1.450139 2.100727 2.392681 1.867842 1.412179 2.150751 1.875567 2.030190 2.076728 1.634918 1.729421 2.069321 2.570028 2.031272 2.169895 1.730366 1.659567 1.420227 1.220767 1.445420 1.431033 1.200691 1.352532 1.297452 1.395986 1.631492 1.483459 1.576190 1.170428 1.120115 1.185899 1.403387 1.497727 1.364941 1.307189 1.466878 1.485028 1.716633 1.531411 1.820070 1.458046 1.284084 1.436283 1.468706 1.583471 1.383890 1.718103 1.622597 1.603991 1.558851 2.083024 1.919576 1.526863 1.709803 1.891842 1.647454 1.639822 2.138492 2.185477 1.997673 1.859919 2.279233 1.811430 2.110318 2.532621 2.115970 2.076498 2.063547 2.287314 1.981257 2.163803 1.919892 2.892738 2.685853 2.322689 2.109306 2.270471 3.125157 2.183334 2.689151 2.331024 2.192804 2.692272 2.621045 2.993258 2.332812 2.445050 2.461010 2.478520 2.754449 2.496251 2.683957 2.791258 2.621602 2.965029 2.910589 2.562161 2.895874 2.885176 2.887998 2.917066 2.871831 2.997126 2.846370 2.942625 2.883183 2.746989 2.636721 2.620964 2.643928 2.721495 2.677808 3.171098 2.921958 2.885442 3.080341 2.903647 2.842295 2.896998 2.824655 2.834816 2.981086 4.017471 4.060565 5.145088 5.396292 16.518513 16.515381 16.578767 34.866902 57.409644 57.406306 57.407794 57.406004 57.396110 57.401265 57.397549 57.395325 57.383348 57.400107 57.394628 57.383131 80.071914 80.068613 105.845622 105.843643 561.933309 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-0.22187 -0.84675 0.70597 -1.57016 -0.11820 -0.96355 -0.35791 0.26030 0.08778 0.08647 -0.04388 -0.12045 0.03909 0.17817 0.14114 0.07069 0.09238 0.02135 -0.03870 0.03721 0.00690 0.04731 0.00038 0.00261 -0.00006 -0.01521 -0.02283 -0.01238 0.02955 -0.07964 -0.01119 -0.00921 0.01150 0.04599 -0.12588 -0.00997 0.00094 -0.00447 -0.00277 -0.00541 0.00114 -0.00308 -0.00326 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|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 0.74383 1.22402 0.97466 1.01022 1.08918 0.92724 1.78808 1.79699 1.80241 0.22841 0.22770 0.22786 0.73715 0.85062 0.91342 0.68008 0.84880 0.97735 1.13237 0.85931 0.94728 0.90862 1.14560 1.02770 1.24883 0.35321 0.22296 0.43827 1.13253 0.85917 0.97564 0.85777 1.11378 1.09643 1.16309 0.30849 0.32359 0.41302 1.15920 0.83102 0.81892 0.73442 0.98145 1.03723 1.05806 0.10040 0.23035 0.26314 1.15974 0.83036 0.87733 0.76826 1.06947 0.94892 0.90200 0.18478 0.11229 0.20138 1.17437 0.81392 0.75883 0.36774 0.86091 0.89298 0.81579 -0.06090 -0.10848 0.20108 1.17430 0.81384 0.75098 0.45143 0.90384 0.89849 0.81513 -0.07968 -0.15024 0.22394 1.17441 0.81393 0.77929 0.29707 0.91186 0.79975 0.81295 0.12889 0.04765 0.13036 1.17459 0.81406 0.79487 0.25718 0.81217 0.84035 0.81321 0.08505 0.08592 0.15046 1.17427 0.81415 0.73222 0.69552 0.98107 0.79799 0.88811 0.29373 0.06490 0.13647 1.17435 0.81405 0.75126 0.53858 0.90289 0.93950 0.78380 -0.00340 0.16048 0.25104 1.17436 0.81394 0.75196 0.57045 0.89621 0.96260 0.76098 -0.03211 0.19933 0.21408 1.17425 0.81436 0.73472 0.71372 0.98858 0.84072 0.86004 0.23745 0.12310 0.15696 1.17438 0.81406 0.75376 0.54182 0.94973 0.90078 0.76425 0.14784 -0.03374 0.21654 1.17447 0.81397 0.74579 0.66549 0.81695 0.89235 0.83422 -0.04277 -0.02408 0.24935 1.17444 0.81420 0.75152 0.59834 0.77006 0.83454 0.96843 0.08667 0.04801 0.16843 1.17422 0.81435 0.72548 0.68579 0.92405 0.87556 0.92083 0.20859 0.14107 0.20911 0.50697 0.25995 0.51109 0.21961 0.51447 0.23430 0.50727 0.20240 0.50370 0.21456 0.51104 0.24963 0.51071 0.25712 0.51086 0.22834 0.51246 0.26205 0.51244 0.25704 0.50724 0.28083 0.50862 0.26034 0.50900 0.26570 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 Cl 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 -0.048022 -0.284144 -0.243512 -0.214198 -0.054539 0.283746 0.197971 0.103825 0.172129 -0.578412 -0.312555 -0.311796 -0.643909 -0.229428 -0.125735 -0.214638 -0.679040 0.233077 0.269300 0.251225 0.290330 0.281736 0.239326 0.232176 0.260805 0.225484 0.230524 0.211928 0.231036 0.225308 0.00000 7.26367616e-01 -5.49783326e-02 -1.98979085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8462 -0.1397 -0.5058 1.9194 -119.8544 -97.9111 -104.3350 18.5331 0.2468 -3.1049 -12.4875 9.4557 3.0318 18.5331 0.2468 -3.1049 -64.8748 -1.1845 3.9239 -8.1999 -9.9863 -6.1835 -38.9783 17.0283 -14.5392 -4.2521 -3605.4428 -2750.7681 -371.4014 279.8606 -2.9618 263.1705 -62.5614 -7.3129 -19.6539 -1087.1594 -640.8614 -532.7055 -5.2752 23.3480 12.2206 0 -1184.0679306 7.14E-9 5.342E-5 -9.2841742,7.0301106,2.2540636,13.7788903,0.1834792,-2.3084438 C01 [X(C12H13Cl1N2O2)] 0.7263676 -0.0549783 -0.1989791 @ 0.000072906 -0.000049126 0.000003389 0.000025285 0.000014747 0.000004247 0.000099792 -0.000083759 -0.000009235 0.000088623 -0.000047075 0.000022374 -0.000103121 -0.000108932 -0.000066561 -0.000085432 0.000011679 -0.000020487 -0.000080561 -0.000012647 -0.000009222 0.000145887 0.000067264 0.000022573 -0.000128910 0.000048608 0.000038371 0.000066474 0.000203902 0.000045076 0.000060819 -0.000045562 0.000008994 0.000121170 -0.000050059 -0.000005346 -0.000022339 0.000057350 -0.000031235 0.000049163 0.000001072 -0.000002194 -0.000192750 0.000081225 -0.000010848 -0.000049840 -0.000033898 -0.000007253 -0.000015473 0.000029445 0.000011900 -0.000023570 -0.000027556 -0.000016615 0.000007357 -0.000025290 -0.000003935 -0.000008427 0.000001979 0.000015389 -0.000014821 0.000012714 0.000004514 0.000008965 -0.000004460 -0.000004974 -0.000005453 -0.000002749 0.000017175 -0.000007635 -0.000018125 0.000008591 -0.000011151 -0.000011026 0.000010362 0.000009094 -0.000000533 -0.000011980 0.000011352 -0.000003267 -0.000001985 0.000003432 -0.000009279 -0.000010670 -0.000007322 -0.000000603 0.000007253 -0.000013517 0.000003963 -0.000007667 239.59359999999987 AuxInfo=1/0/N:17,13,16,14,11,12,10,15,7,6,9,8,1,5,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30ClOO1NN2C3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHH/rB:;;;;s4;s6;s2s5s7;s3s4;s5s9;s6;s7;s4;s11;s1s12s14;s2;s16;s10;s10;s11;s12;s13;s13;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000030156 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.59359999999987 0 1 AuxInfo=1/0/N:17,13,16,14,11,12,10,15,7,6,9,8,1,5,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30ClOO1NN2C3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHH/rB:;;;;s4;s6;s2s5s7;s3s4;s5s9;s6;s7;s4;s11;s1s12s14;s2;s16;s10;s10;s11;s12;s13;s13;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16522.inp" -scrdir="/scratch/" chk=000030156-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 000030156 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 35 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 34.9688527 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 3 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 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| 0.000198 0.000063 0.026083 0.007019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.675863e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.4900845724 204 472 204 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 30 30 30 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 0 239.59359999999987 AuxInfo=1/0/N:17,13,16,14,11,12,10,15,7,6,9,8,1,5,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30ClOO1NN2C3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHH/rB:;;;;s4;s6;s2s5s7;s3s4;s5s9;s6;s7;s4;s11;s1s12s14;s2;s16;s10;s10;s11;s12;s13;s13;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.305943 0.000000 8.270583 5.392017 0.000000 6.082099 4.231217 2.332850 0.000000 6.435384 2.340326 3.438179 3.068538 0.000000 4.654361 3.659000 3.662039 1.432182 3.138436 0.000000 4.120026 2.387310 4.393011 2.520561 2.509462 1.433730 0.000000 5.277182 1.391654 4.175386 3.011831 1.306298 2.557617 1.487852 0.000000 7.054944 4.350425 1.262234 1.413946 2.494980 2.524366 3.158197 3.050552 0.000000 6.792478 3.681670 2.457529 2.500443 1.477689 2.917751 2.905699 2.383912 1.533307 0.000000 4.101232 4.780901 4.696274 2.450959 4.525581 1.423793 2.454828 3.839224 3.694955 4.195740 0.000000 2.790275 2.781106 5.790449 3.798654 3.669583 2.466959 1.420252 2.495436 4.547145 4.176352 2.813640 0.000000 6.837063 5.441425 2.735083 1.484277 4.443999 2.505384 3.766350 4.359320 2.460663 3.854605 2.899914 4.887893 0.000000 2.795019 4.994759 6.017633 3.755050 5.254897 2.471662 2.845999 4.332947 4.930617 5.150969 1.406264 2.448664 4.261153 0.000000 1.821072 4.149574 6.459482 4.261653 4.889028 2.833291 2.444942 3.788448 5.256420 5.123705 2.423345 1.400355 5.074940 1.409316 0.000000 6.667778 1.492008 5.888359 5.254985 2.722225 4.949177 3.767160 2.451421 5.037737 4.196836 6.177104 4.226463 6.458716 6.469236 5.611647 0.000000 6.917572 2.417130 7.323666 6.515546 4.216976 6.057397 4.788803 3.715806 6.463171 5.689947 7.142393 4.891803 7.629585 7.216631 6.191254 1.525313 0.000000 6.224760 3.995684 3.174700 2.758470 2.153423 2.783813 2.785096 2.677723 2.166519 1.112278 3.833601 3.838422 4.148607 4.647813 4.631687 4.698006 6.121968 0.000000 7.824074 4.440066 2.532319 3.388180 2.106255 3.988610 3.984139 3.278967 2.126568 1.099482 5.230626 5.219692 4.584699 6.213876 6.190556 4.643411 6.167248 1.798499 0.000000 4.952229 5.750431 4.690431 2.659721 5.251928 2.181001 3.448260 4.731697 3.911532 4.695615 1.093410 3.906984 2.593891 2.157233 3.410364 7.099954 8.117256 4.363902 5.640447 0.000000 2.934675 2.455909 6.493803 4.679662 3.867770 3.449198 2.167439 2.670186 5.255206 4.652282 3.905707 1.092406 5.835613 3.442516 2.176690 3.758292 4.185147 4.367616 5.610348 4.999035 0.000000 7.831047 5.801875 2.302978 2.098790 4.615353 3.375809 4.474731 4.757806 2.515927 4.025394 3.971355 5.711435 1.100539 5.328142 6.052621 6.616972 7.822542 4.549967 4.552560 3.686025 6.578122 0.000000 6.465130 5.427305 3.718617 2.124307 4.900011 2.655367 3.812557 4.547425 3.326472 4.586534 2.796345 4.740227 1.101570 3.980790 4.800942 6.538780 7.542367 4.862823 5.420455 2.537636 5.680805 1.807238 0.000000 7.090455 6.312768 3.153000 2.158060 5.188311 2.998275 4.395855 5.146331 3.002611 4.359761 2.998004 5.409090 1.106260 4.353454 5.381706 7.378258 8.583473 4.448336 5.023633 2.331997 6.428364 1.780515 1.805014 0.000000 2.930396 6.054691 6.857876 4.625951 6.333094 3.461399 3.939670 5.426501 5.842344 6.146423 2.176269 3.439224 4.901302 1.093692 2.180716 7.536182 8.222030 5.586087 7.186004 2.488242 4.347325 5.995891 4.549861 4.810648 0.000000 6.942957 2.118907 5.975021 5.544918 2.647261 5.249770 4.060718 2.700795 5.129372 4.010340 6.495133 4.517047 6.869324 6.788260 5.913258 1.105567 2.206104 4.409058 4.291823 7.418227 4.017968 7.035929 7.093722 7.701415 7.858062 0.000000 7.419831 2.117023 5.375094 5.065641 2.652874 5.055263 4.103715 2.712171 4.713836 4.063845 6.374071 4.838410 6.148374 6.870816 6.193267 1.104866 2.203316 4.795157 4.389644 7.190885 4.562890 6.129808 6.272829 7.124540 7.949987 1.784723 0.000000 7.984581 3.390022 7.897451 7.349002 4.848238 7.011315 5.775641 4.580085 7.143240 6.311155 8.158415 5.953099 8.459679 8.287849 7.272470 2.164085 1.105305 6.816037 6.629844 9.111944 5.237946 8.552004 8.426582 9.431595 9.305177 2.555456 2.550518 0.000000 6.888084 2.669379 7.468689 6.520418 4.647507 6.070961 4.896853 3.994386 6.637499 6.098999 7.080616 4.976481 7.473702 7.143759 6.176695 2.178817 1.103430 6.584838 6.668476 8.020787 4.354414 7.655064 7.243463 8.475104 8.109718 3.118567 2.553210 1.790891 0.000000 6.375829 2.676123 7.918479 6.907093 4.649654 6.241335 4.867624 3.992717 6.945820 6.069294 7.197332 4.670449 8.085463 7.071257 5.901816 2.181123 1.103774 6.314797 6.609603 8.233096 3.783948 8.406372 7.973365 8.973778 8.026417 2.557349 3.118185 1.790516 1.790107 0.000000 C12H13ClN2O2 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 0 239.59359999999987 AuxInfo=1/0/N:17,13,16,14,11,12,10,15,7,6,9,8,1,5,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:30ClOO1NN2C3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHH/rB:;;;;s4;s6;s2s5s7;s3s4;s5s9;s6;s7;s4;s11;s1s12s14;s2;s16;s10;s10;s11;s12;s13;s13;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4499670 0.3348105 0.2070909 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= 8778 NPrTT= 44351 LenC2= 7864 LenP2D= 25789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1183.76206804655 -1183.51470143956 0.247366606997 -1183.86922528914 -0.354523849584 -1183.97286111901 -0.103635829871 -1184.05585400322 -0.082992884209 -1184.06520795873 -0.009353955512 -1184.06737558425 -0.002167625519 -1184.06780055141 -0.000424967157 -1184.06785599741 -0.000055446003 -1184.06786122607 -0.000005228660 -1184.06790711539 -0.000045889317 -1184.06790720299 -0.000000087603 -1184.06790720806 -0.000000005073 -1184.06790755926 -0.000000351190 -1184.06790761167 -0.000000052411 -1184.06790761339 -0.000000001725 -1184.06790761359 -0.000000000199 -1184.06790761360 -0.000000000009 -1184.06790761362 -0.000000000024 -1184.06790761 19 1.179324388414e+03 -5.355839360300e+03 1.704956979700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940944. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.79D-15 1.08D-09 XBig12= 5.52D+02 1.06D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.79D-15 1.08D-09 XBig12= 1.87D+02 1.99D+00. 90 vectors produced by pass 2 Test12= 9.79D-15 1.08D-09 XBig12= 1.07D+00 1.79D-01. 90 vectors produced by pass 3 Test12= 9.79D-15 1.08D-09 XBig12= 1.28D-03 3.65D-03. 69 vectors produced by pass 4 Test12= 9.79D-15 1.08D-09 XBig12= 2.15D-07 3.16D-05. 12 vectors produced by pass 5 Test12= 9.79D-15 1.08D-09 XBig12= 2.17D-11 8.03D-07. 2 vectors produced by pass 6 Test12= 9.79D-15 1.08D-09 XBig12= 4.23D-15 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.143 8.695 178.185 6.061 -6.490 94.020 459.860 30.528 305.356 24.630 -16.476 154.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1929.200S Mon May 1 22:01:56 2017 -100.71293 -18.80185 -18.75046 -14.06099 -14.00086 -10.01331 -10.00406 -9.98275 -9.98054 -9.95274 -9.95084 -9.94062 -9.94061 -9.93865 -9.93738 -9.93677 -9.89434 -9.19192 -7.01776 -7.00391 -7.00356 -0.98547 -0.96589 -0.88670 -0.84749 -0.82300 -0.77465 -0.72603 -0.70075 -0.69165 -0.68088 -0.63624 -0.61376 -0.57789 -0.57142 -0.53333 -0.51141 -0.48585 -0.46586 -0.45507 -0.44691 -0.44123 -0.43008 -0.42680 -0.41532 -0.40362 -0.37951 -0.37454 -0.37246 -0.36920 -0.35695 -0.35291 -0.35122 -0.34479 -0.34120 -0.33457 -0.31428 -0.30199 -0.29780 -0.27908 -0.25957 -0.25604 -0.24018 -0.22328 -0.21336 -0.20498 -0.08700 -0.07021 -0.03519 -0.02597 -0.01123 0.05366 0.06496 0.07716 0.08432 0.09025 0.09695 0.10600 0.11126 0.12597 0.13335 0.14147 0.14714 0.15763 0.15915 0.16394 0.16596 0.16888 0.17731 0.18585 0.18909 0.19164 0.20212 0.20588 0.21722 0.22518 0.23354 0.24628 0.25555 0.26588 0.27006 0.27384 0.27872 0.27931 0.29155 0.30072 0.30588 0.31101 0.31849 0.33030 0.34216 0.34525 0.34935 0.35844 0.36501 0.37005 0.38213 0.38476 0.39258 0.41357 0.41789 0.42079 0.43288 0.44087 0.44608 0.46884 0.47856 0.48850 0.49884 0.50348 0.51453 0.52343 0.52810 0.56849 0.59719 0.60713 0.61901 0.62808 0.65206 0.66590 0.67748 0.68516 0.70449 0.72672 0.76429 0.76915 0.77949 0.80792 0.81468 0.84448 0.85601 0.86224 0.87490 0.88637 0.90291 0.91581 0.92655 0.95855 0.96274 0.97637 0.98973 1.02263 1.04725 1.06737 1.07074 1.08001 1.08754 1.09290 1.10350 1.10835 1.12749 1.17101 1.18828 1.22533 1.25742 1.27079 1.30365 1.32976 1.42399 1.48302 1.49402 1.64990 1.76276 5.86647 5.89836 5.90093 8.80772 22.25655 22.42448 22.49527 22.49925 22.53446 22.55810 22.59688 22.60170 22.62371 22.66062 22.67824 22.75932 31.51173 31.54024 41.53236 41.54592 217.71124 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 Cl 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 -0.048003 -0.284238 -0.243478 -0.214263 -0.054690 0.284072 0.197727 0.104132 0.172066 -0.578321 -0.312615 -0.311747 -0.643979 -0.229387 -0.125827 -0.214603 -0.679033 0.233074 0.269269 0.251213 0.290283 0.281767 0.239346 0.232208 0.260784 0.225475 0.230510 0.211922 0.231031 0.225306 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 Cl O O N N C C C C C C C C C C C C -0.048003 -0.284238 -0.243478 -0.214263 -0.054690 0.284072 0.197727 0.104132 0.172066 -0.075978 -0.061402 -0.021464 0.109342 0.031398 -0.125827 0.241382 -0.010774 0.00000 7.09784660e-01 -1.61658350e-01 2.00995435e-01 2.24143385e+02 8.69457509e+00 1.78185473e+02 6.06057539e+00 -6.48957266e+00 9.40195624e+01 -5.0345 0.0022 0.0023 0.0026 3.2011 7.3065 44.6527 63.1296 84.0640 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 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 44.5940 63.1201 84.0531 91.7320 100.7571 113.5686 166.8270 176.7636 188.2816 204.9963 249.1644 262.3773 274.0531 305.9621 328.7981 331.3350 379.4866 384.3371 410.4843 445.3210 469.6977 493.9577 532.4718 566.4793 604.6323 656.1368 678.7341 684.7139 744.4798 757.2778 788.9584 801.6349 820.2418 855.1925 902.2127 904.1189 950.8904 964.6446 1004.4334 1030.6460 1048.6056 1090.3433 1106.1252 1113.7679 1123.2236 1132.0156 1136.9428 1151.8023 1210.1983 1243.8324 1258.2872 1261.7858 1278.8112 1314.8121 1335.7069 1354.2865 1378.0087 1388.2628 1401.1990 1424.0109 1461.1360 1463.9479 1465.8803 1473.1996 1474.4243 1487.1936 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