Gaussian 09 GINC-KIMIK2072 CBGUSER 000236731 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 253.59699999999987 0 1 AuxInfo=1/0/N:9,7,6,13,14,15,16,8,18,10,11,17,12,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;;s5;s2s3s10;s10;s10;s11s13;s11s14;s4s5;s1s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s5;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22761.inp" -scrdir="/scratch/" chk=000236731.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 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 1 34.9688527 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 1.0078250 3 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 16 17 18 18 18 8 12 12 17 11 17 32 7 8 19 20 9 21 22 23 24 25 26 27 12 13 14 15 16 15 28 16 29 30 31 18 33 34 1.7691 1.4694 1.3772 1.2127 1.2124 1.4296 1.4081 1.0264 1.5335 1.5238 1.1088 1.1087 1.5263 1.1084 1.1084 1.103 1.1029 1.0963 1.0963 1.0962 1.4765 1.4067 1.4038 1.4144 1.4059 1.3903 1.0952 1.3929 1.0952 1.0878 1.0963 1.5218 1.115 1.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 11 11 17 7 7 7 8 8 19 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 25 25 26 12 12 13 5 5 15 2 2 3 10 10 15 10 10 16 11 11 13 11 11 14 4 4 5 1 1 1 17 17 33 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 17 32 32 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 13 14 14 15 16 16 3 10 10 15 28 28 16 29 29 13 30 30 14 31 31 5 18 18 17 33 34 33 34 34 116.4996 125.6925 115.4483 118.7706 110.8692 110.5618 110.5673 109.7706 109.7782 105.1425 111.4277 109.9755 109.9816 109.679 109.6827 105.9465 103.3055 107.8249 107.8128 113.8006 113.8084 109.764 111.6983 111.693 111.1436 107.3376 107.3663 107.3634 118.2301 121.8166 119.9533 116.8597 122.6329 120.5057 121.0058 110.8552 128.1389 120.2666 119.3089 120.4245 120.4095 119.4573 120.1332 119.4323 120.9425 119.6251 119.4325 120.6228 119.9446 123.6523 121.3201 114.9785 111.6622 108.5936 109.2823 109.0488 111.11 107.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 17 17 32 32 11 11 32 32 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 13 13 14 14 12 12 14 14 12 12 13 13 5 5 16 16 5 5 15 15 10 10 28 28 10 10 29 29 4 4 4 5 5 5 2 2 2 2 2 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 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 8 8 8 12 12 11 11 11 11 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 6 23 24 3 10 15 16 15 16 4 18 4 18 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 25 26 27 2 3 2 3 15 28 15 28 16 29 16 29 13 30 13 30 14 31 14 31 11 30 11 30 11 31 11 31 1 33 34 1 33 34 -179.8399 -59.0668 59.3836 -0.0543 179.965 178.1249 -2.346 1.6102 -178.8607 2.3398 179.8175 178.7493 -3.773 179.9749 -58.1842 58.1251 -58.0436 63.7973 -179.8934 57.9799 179.8208 -63.8699 179.9905 63.3688 -63.3984 57.5478 -59.074 174.1589 -57.5546 -174.1764 59.0565 -60.0847 60.1449 -179.9735 177.9029 -61.8676 58.014 61.9381 -177.8324 -57.9507 -179.7414 0.2796 0.2175 -179.7615 -179.9622 0.064 0.0781 -179.8957 179.9252 -0.0754 -0.1166 179.8828 179.407 -0.6997 -0.1327 179.7606 -179.4174 0.7108 0.095 -179.7768 0.0454 -179.8493 -179.981 0.1243 0.0299 179.9026 -179.9695 -0.0969 -134.793 -14.7865 102.9163 47.6647 167.6712 -74.6261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 8293 LenP2D= 26199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.36D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00323 0.00418 0.00447 0.00646 0.01076 0.01292 0.01440 0.01683 0.01731 0.01816 0.01969 0.01988 0.02050 0.02058 0.02098 0.02111 0.02129 0.02139 0.03559 0.03633 0.03652 0.04838 0.04855 0.05266 0.05514 0.05563 0.05608 0.06020 0.06376 0.06799 0.08131 0.08289 0.11137 0.12089 0.12170 0.13271 0.13559 0.15307 0.15945 0.15993 0.16000 0.16000 0.16007 0.16012 0.16036 0.16147 0.18421 0.21096 0.21887 0.22006 0.22555 0.22925 0.23110 0.23512 0.24180 0.24245 0.24787 0.25023 0.25631 0.26162 0.28119 0.29288 0.29861 0.30537 0.32159 0.32587 0.32666 0.32731 0.32767 0.32774 0.32868 0.33356 0.33375 0.34092 0.34097 0.34153 0.34217 0.34226 0.34289 0.35076 0.35747 0.37193 0.40713 0.41249 0.41801 0.43363 0.44014 0.44597 0.45556 0.47233 0.47506 0.50417 0.52903 0.83582 0.97943 RFO step: Lambda=-1.14310565D-08. 1 2 0.00057370 0.00000022 0.00000013 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.58836 2.82018 2.64126 2.37751 2.39630 2.68737 2.60579 1.94195 2.92471 2.88839 2.09217 2.09207 2.91718 2.09548 2.09565 2.09033 2.08998 2.09008 2.09029 2.08834 2.81368 2.68239 2.68015 2.68872 2.68661 2.65097 2.06849 2.65974 2.06614 2.07316 2.06208 2.89699 2.07815 2.07811 2.02307 2.24109 2.03319 2.00890 1.95016 1.91538 1.91574 1.90747 1.90645 1.86670 1.95988 1.91072 1.91077 1.91192 1.91100 1.85669 1.86875 1.89207 1.89402 1.96000 1.96111 1.88587 1.93659 1.93759 1.94330 1.87933 1.88240 1.88205 2.06237 2.13938 2.08144 2.04409 2.14587 2.09322 2.14247 1.95759 2.18312 2.09942 2.07097 2.11279 2.11246 2.07715 2.09358 2.09781 2.09270 2.09267 2.08202 2.08806 2.11311 2.20492 2.03041 2.04785 2.01869 1.84916 1.84932 1.91043 1.91078 1.92327 3.09380 -1.07110 0.97308 -0.00099 3.14145 3.13847 -0.00303 -0.00167 3.14002 0.00160 -3.13929 -3.14143 0.00086 3.13159 -1.02396 1.00509 -1.03285 1.09478 3.12383 1.01389 3.14152 -1.11262 3.13354 1.05870 -1.07176 1.01023 -1.06462 3.08811 -1.02657 -3.10141 1.05131 -1.04390 1.04530 -3.14077 3.11234 -1.08165 1.01546 1.08247 -3.11151 -1.01440 3.13307 -0.00766 -0.00894 3.13352 3.14155 -0.00021 0.00035 -3.14140 -3.14078 0.00056 0.00039 -3.14145 -3.14101 0.00010 0.00049 3.14159 -3.14145 0.00039 0.00025 -3.14110 -0.00079 3.14129 3.14097 -0.00013 -0.00069 3.14066 3.14116 -0.00068 -3.14129 -1.05487 1.05501 -0.00033 2.08610 -2.08721 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00005 0.00006 0.00001 0.00003 0.00002 -0.00004 -0.00004 0.00003 -0.00020 -0.00019 -0.00022 0.00002 0.00004 -0.00003 -0.00006 0.00002 0.00000 -0.00001 -0.00003 -0.00006 -0.00008 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00004 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00006 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00004 0.00019 0.00020 0.00019 0.00021 0.00022 0.00021 -0.00006 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00004 0.00009 -0.00005 0.00001 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00001 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00004 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00011 -0.00001 -0.00004 0.00003 -0.00010 -0.00078 -0.00082 -0.00083 0.00004 0.00006 -0.00028 -0.00016 -0.00002 0.00010 -0.00007 -0.00032 -0.00033 -0.00058 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00002 -0.00005 -0.00009 -0.00005 -0.00003 -0.00009 -0.00005 -0.00003 -0.00007 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00008 0.00010 0.00006 0.00008 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00008 0.00007 -0.00003 -0.00005 -0.00010 -0.00014 0.00002 -0.00002 0.00001 0.00003 0.00004 0.00005 0.00001 0.00005 0.00002 0.00006 0.00054 0.00066 0.00053 0.00076 0.00088 0.00075 -0.00012 0.00004 -0.00004 0.00004 0.00002 -0.00001 -0.00005 0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00006 -0.00001 0.00003 0.00008 -0.00004 0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00007 -0.00006 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00006 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00009 0.00005 0.00000 0.00014 0.00001 -0.00009 0.00000 -0.00007 -0.00098 -0.00102 -0.00105 0.00006 0.00010 -0.00031 -0.00022 0.00000 0.00009 -0.00008 -0.00035 -0.00039 -0.00065 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00012 -0.00007 -0.00006 -0.00010 -0.00005 -0.00003 -0.00012 -0.00008 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00009 0.00013 0.00007 0.00012 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00005 0.00004 -0.00004 -0.00006 -0.00007 -0.00008 0.00003 0.00002 0.00001 0.00002 0.00003 0.00004 0.00000 0.00002 0.00000 0.00002 0.00073 0.00085 0.00072 0.00097 0.00110 0.00096 3.58824 2.82022 2.64121 2.37755 2.39632 2.68736 2.60574 1.94196 2.92476 2.88840 2.09217 2.09206 2.91719 2.09548 2.09564 2.09033 2.08997 2.09007 2.09028 2.08835 2.81363 2.68240 2.68018 2.68871 2.68661 2.65096 2.06850 2.65971 2.06614 2.07316 2.06209 2.89693 2.07814 2.07814 2.02315 2.24105 2.03322 2.00892 1.95014 1.91536 1.91574 1.90751 1.90649 1.86669 1.95992 1.91069 1.91075 1.91192 1.91100 1.85670 1.86882 1.89201 1.89402 1.95996 1.96113 1.88586 1.93658 1.93758 1.94332 1.87934 1.88240 1.88204 2.06240 2.13937 2.08141 2.04409 2.14585 2.09325 2.14244 1.95765 2.18309 2.09944 2.07094 2.11280 2.11247 2.07712 2.09360 2.09779 2.09271 2.09269 2.08201 2.08803 2.11315 2.20495 2.03033 2.04790 2.01869 1.84930 1.84933 1.91035 1.91078 1.92320 3.09282 -1.07212 0.97203 -0.00093 3.14155 3.13815 -0.00324 -0.00167 3.14012 0.00152 -3.13964 3.14137 0.00020 3.13158 -1.02396 1.00507 -1.03285 1.09479 3.12383 1.01386 3.14150 -1.11265 3.13342 1.05863 -1.07182 1.01013 -1.06467 3.08807 -1.02669 -3.10149 1.05125 -1.04390 1.04530 -3.14078 3.11235 -1.08164 1.01547 1.08247 -3.11151 -1.01441 3.13315 -0.00753 -0.00887 3.13364 3.14156 -0.00021 0.00038 -3.14139 -3.14080 0.00054 0.00036 -3.14149 -3.14096 0.00013 0.00045 3.14154 -3.14151 0.00030 0.00028 -3.14109 -0.00078 3.14132 3.14100 -0.00009 -0.00069 3.14068 3.14116 -0.00066 -3.14056 -1.05401 1.05572 0.00065 2.08719 -2.08626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.002748 0.000574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.780947e-08 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 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 16 17 18 18 18 8 12 12 17 11 17 32 7 8 19 20 9 21 22 23 24 25 26 27 12 13 14 15 16 15 28 16 29 30 31 18 33 34 1.8989 1.4924 1.3977 1.2581 1.2681 1.4221 1.3789 1.0276 1.5477 1.5285 1.1071 1.1071 1.5437 1.1089 1.109 1.1062 1.106 1.106 1.1061 1.1051 1.4889 1.4195 1.4183 1.4228 1.4217 1.4028 1.0946 1.4075 1.0934 1.0971 1.0912 1.533 1.0997 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 11 11 17 7 7 7 8 8 19 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 25 25 26 12 12 13 5 5 15 2 2 3 10 10 15 10 10 16 11 11 13 11 11 14 4 4 5 1 1 1 17 17 33 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 17 32 32 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 13 14 14 15 16 16 3 10 10 15 28 28 16 29 29 13 30 30 14 31 31 5 18 18 17 33 34 33 34 34 115.9133 128.4052 116.4932 115.1016 111.7361 109.7434 109.7641 109.2901 109.2318 106.9543 112.2927 109.4762 109.4792 109.5448 109.4922 106.3806 107.0712 108.4075 108.5194 112.2997 112.3633 108.0521 110.9583 111.0155 111.343 107.6776 107.8536 107.8335 118.1651 122.5773 119.2575 117.1177 122.9495 119.9328 122.7544 112.1618 125.0837 120.2879 118.658 121.054 121.0351 119.0118 119.9531 120.1957 119.9029 119.9014 119.2909 119.6368 121.0723 126.3327 116.3341 117.3333 115.6622 105.9492 105.958 109.4597 109.4795 110.1954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 17 17 32 32 11 11 32 32 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 13 13 14 14 12 12 14 14 12 12 13 13 5 5 16 16 5 5 15 15 10 10 28 28 10 10 29 29 4 4 4 5 5 2 2 2 2 2 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 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 8 8 8 12 12 11 11 11 11 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 6 23 24 3 10 15 16 15 16 4 18 4 18 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 25 26 27 2 3 2 3 15 28 15 28 16 29 16 29 13 30 13 30 14 31 14 31 11 30 11 30 11 31 11 31 1 33 34 1 33 177.2615 -61.3697 55.7536 -0.0568 179.9916 179.8208 -0.1734 -0.0956 179.9102 0.0917 -179.8682 180.0091 0.0492 179.4269 -58.6687 57.5874 -59.178 62.7264 178.9825 58.0914 179.9958 -63.7481 179.5388 60.659 -61.4075 57.8817 -60.998 176.9355 -58.818 -177.6977 60.2358 -59.8109 59.8915 -179.9531 178.3238 -61.9739 58.1816 62.0212 -178.2764 -58.121 179.5115 -0.4387 -0.5122 179.5376 179.9974 -0.012 0.0202 -179.9891 -179.9535 0.032 0.0225 -179.992 -179.9666 0.0055 0.0279 179.9999 -179.9916 0.0222 0.0143 -179.9719 -0.0452 179.9828 179.9644 -0.0077 -0.0395 179.9465 179.9751 -0.0389 -179.9828 -60.4394 60.4475 -0.0189 119.5245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.59699999999987 AuxInfo=1/0/N:9,7,6,13,14,15,16,8,18,10,11,17,12,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;;s5;s2s3s10;s10;s10;s11s13;s11s14;s4s5;s1s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s5;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.226825 0.000000 9.243664 2.255690 0.000000 3.747517 6.803469 7.632369 0.000000 3.029120 6.360519 6.487779 2.311824 0.000000 11.280523 2.347728 4.141792 8.474926 8.454672 0.000000 12.798716 3.741107 5.141651 9.998449 9.973621 1.533511 0.000000 10.675171 1.469410 2.671821 8.246385 7.818730 1.523821 2.517655 0.000000 13.556662 4.874617 6.546736 10.507473 10.789948 2.528129 1.526305 3.876825 0.000000 7.086170 2.350427 2.421174 5.211204 4.222765 4.674037 6.091395 3.715856 7.184552 0.000000 4.370213 4.953006 5.093655 2.918301 1.429633 7.101464 8.607389 6.403750 9.490407 2.794396 0.000000 8.538195 1.377235 1.212706 6.595075 5.698013 3.647060 4.914366 2.421131 6.165982 1.476451 4.270426 0.000000 6.398120 3.648386 2.904843 5.273925 3.702464 5.995892 7.352854 4.888557 8.521263 1.406694 2.422008 2.474573 0.000000 6.621346 2.708499 3.660933 4.142497 3.745588 4.709085 6.229598 4.175972 7.073869 1.403833 2.416916 2.517162 2.433415 0.000000 5.046143 4.775732 4.293281 4.312367 2.423141 7.087956 8.516815 6.121490 9.583280 2.425530 1.414415 3.759089 1.390301 2.808408 0.000000 5.326284 4.101348 4.842981 2.804727 2.487633 6.034231 7.564794 5.568314 8.316785 2.427027 1.405944 3.790470 2.811294 1.392898 2.448706 0.000000 2.726398 7.107836 7.578754 1.212379 1.408071 9.001614 10.535122 8.576237 11.184523 5.203439 2.524965 6.663454 4.939617 4.400532 3.760003 3.009961 0.000000 1.769121 8.601956 8.936875 2.388275 2.471486 10.522346 12.055831 10.071355 12.700499 6.613707 3.844007 8.087050 6.173844 5.900542 4.872004 4.516309 1.521797 0.000000 10.913152 2.556691 4.520116 8.082520 8.222132 1.108793 2.185283 2.166677 2.772752 4.693345 6.918576 3.869575 6.045680 4.533992 7.034184 5.780969 8.673345 10.190203 0.000000 11.099314 2.556844 4.522312 8.085286 8.220185 1.108742 2.185315 2.166735 2.772315 4.694983 6.919461 3.871297 6.049601 4.532828 7.037581 5.779812 8.676807 10.188694 1.760966 0.000000 13.085495 4.067921 5.168704 10.481216 10.335510 2.177488 1.108376 2.752379 2.167366 6.359236 8.950395 5.101759 7.545197 6.629929 8.759571 7.982533 10.961485 12.475732 2.550519 3.102106 0.000000 13.241994 4.067840 5.170053 10.483632 10.333995 2.177548 1.108351 2.751991 2.167394 6.360271 8.951076 5.102726 7.548080 6.629178 8.762137 7.981800 10.964407 12.474660 3.102137 2.551134 1.769733 0.000000 10.904267 2.089963 2.624787 8.729540 8.165815 2.212490 2.846334 1.102971 4.259008 4.030903 6.748350 2.674897 5.059346 4.654508 6.340555 6.023462 8.990971 10.464362 2.553255 3.113960 2.628261 3.177661 0.000000 11.094697 2.089773 2.628234 8.731777 8.163369 2.212550 2.846661 1.102927 4.259008 4.032402 6.748838 2.676986 5.063684 4.652937 6.343958 6.021913 8.993976 10.462435 3.113947 2.553328 3.178749 2.628262 1.804356 0.000000 13.469278 5.028978 6.837355 10.258170 10.669569 2.799000 2.183759 4.209746 1.096309 7.254172 9.416222 6.351115 8.614796 7.017429 9.604856 8.195494 10.987724 12.488755 3.132877 2.588792 3.092569 2.537569 4.821361 4.478620 0.000000 13.316550 5.029529 6.836562 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5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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|34 H 1S|2S 0.74382 1.22406 0.97373 1.01209 1.08385 0.92095 1.80023 1.79594 1.79248 0.22761 0.22780 0.22797 0.88999 0.83772 0.79534 0.91973 0.80396 0.71584 1.13234 0.85931 0.94608 0.89302 1.01075 1.17246 1.25927 0.20025 0.34251 0.46503 1.13243 0.85924 0.97056 0.83894 1.26696 1.12153 1.02647 0.38605 0.25654 0.37277 1.13244 0.85924 0.97257 0.84071 1.27609 1.12505 1.01360 0.37233 0.24719 0.36599 1.15915 0.83112 0.82264 0.75521 0.96867 0.98636 1.15808 0.16217 0.13608 0.47845 1.17427 0.81421 0.72614 0.60905 0.87758 0.86425 0.92940 0.08833 0.08857 0.19492 1.17427 0.81431 0.72407 0.59967 0.86377 0.88094 0.91985 0.08937 0.09500 0.18802 1.17443 0.81411 0.75091 0.61187 0.66779 0.94279 0.97475 0.01226 0.09470 0.22888 1.17422 0.81435 0.72635 0.67492 0.91959 0.87670 0.92369 0.21904 0.14209 0.23026 1.17428 0.81388 0.75260 0.45449 0.89427 0.93167 0.81302 -0.04467 -0.24626 0.22849 1.17441 0.81405 0.76977 0.29602 0.81326 0.95774 0.79820 -0.11371 -0.19952 0.19057 1.17450 0.81382 0.80465 0.18197 0.92101 0.82887 0.75006 0.07553 0.11458 0.16155 1.17437 0.81399 0.75428 0.54963 0.92556 0.95359 0.74066 0.05497 0.16243 0.21613 1.17438 0.81391 0.75301 0.58510 0.94748 0.93742 0.73175 0.07360 0.11516 0.21786 1.17430 0.81407 0.74628 0.55132 0.93940 0.91026 0.79750 0.16860 0.09518 0.25744 1.17431 0.81403 0.74899 0.55055 0.91886 0.95487 0.77097 -0.00244 0.16264 0.23579 1.17448 0.81416 0.79283 0.20606 0.90929 0.84733 0.75442 -0.02176 0.08142 0.15387 1.17429 0.81405 0.72429 0.85887 0.88227 0.91553 0.86880 0.13740 0.23191 0.15416 0.51120 0.27930 0.51126 0.27965 0.51399 0.28771 0.51401 0.28790 0.51421 0.25871 0.51429 0.25889 0.51456 0.27034 0.51454 0.27016 0.51503 0.26433 0.51090 0.22100 0.51040 0.21471 0.51841 0.24737 0.50275 0.18776 0.48994 0.19269 0.49842 0.20049 0.50256 0.21308 -1.3045 0.0141 -1.1870 1.7638 -92.5493 -119.0874 -113.8739 12.6677 7.2211 0.9444 15.9543 -10.5839 -5.3704 12.6677 7.2211 0.9444 87.7467 4.3637 9.8337 1.1306 19.0535 -48.8920 28.7921 3.6533 5.2530 2.7287 -11655.1375 -1402.5180 -221.9701 -343.4566 361.5045 -128.2284 71.2605 42.1057 56.6878 -2294.8291 -2020.8999 -265.9613 14.9113 -9.7006 -87.2046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.59699999999987 AuxInfo=1/0/N:9,7,6,13,14,15,16,8,18,10,11,17,12,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;;s5;s2s3s10;s10;s10;s11s13;s11s14;s4s5;s1s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s5;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.431616 0.000000 9.207141 2.332215 0.000000 4.077427 7.031741 7.809199 0.000000 3.027871 6.447734 6.510160 2.362496 0.000000 11.702610 2.429538 4.240230 8.878239 8.681927 0.000000 13.211196 3.828072 5.214026 10.424138 10.198131 1.547689 0.000000 10.887259 1.492373 2.745326 8.506669 7.921957 1.528472 2.546307 0.000000 14.141308 4.996404 6.656195 11.045260 11.113756 2.567291 1.543707 3.924019 0.000000 7.147852 2.395941 2.439919 5.371448 4.255001 4.813267 6.219315 3.771655 7.372740 0.000000 4.389334 5.045516 5.129371 3.015083 1.422096 7.323648 8.824225 6.511384 9.795176 2.834345 0.000000 8.608011 1.397693 1.258124 6.774517 5.742325 3.727869 4.985015 2.450271 6.278890 1.488935 4.322661 0.000000 6.317556 3.700898 2.890614 5.407855 3.721722 6.127990 7.462184 4.941800 8.694872 1.419460 2.449509 2.495392 0.000000 6.790320 2.781624 3.715371 4.294067 3.765204 4.918732 6.442199 4.273560 7.360087 1.418272 2.441339 2.549995 2.448303 0.000000 4.914778 4.843607 4.292697 4.412846 2.427207 7.255586 8.665531 6.194407 9.808276 2.447730 1.422811 3.791844 1.402834 2.820253 0.000000 5.512425 4.189058 4.897948 2.936420 2.498570 6.269484 7.806382 5.680838 8.646654 2.459838 1.421690 3.838169 2.837841 1.407475 2.462575 0.000000 2.911567 7.235151 7.626889 1.268068 1.378925 9.300147 10.843312 8.727489 11.610789 5.256328 2.521937 6.732778 4.959808 4.456633 3.751950 3.054039 0.000000 1.898879 8.739998 8.988296 2.383877 2.488549 10.831105 12.373295 10.231133 13.141814 6.680043 3.864020 8.167407 6.208591 5.969487 4.883993 4.574584 1.533023 0.000000 11.521853 2.642292 4.656481 8.524893 8.503141 1.107131 2.186034 2.163335 2.808414 4.873957 7.192216 3.981510 6.233656 4.775558 7.260681 6.055161 9.026360 10.554462 0.000000 11.515603 2.649213 4.614501 8.556025 8.503653 1.107075 2.186258 2.162541 2.800119 4.862069 7.190665 3.959608 6.205444 4.792851 7.239522 6.072967 9.041309 10.566201 1.779378 0.000000 13.504155 4.136949 5.238218 10.853493 10.515698 2.183891 1.108883 2.780762 2.181282 6.462203 9.128216 5.160837 7.633463 6.802614 8.879902 8.179474 11.217637 12.738224 2.535927 3.099833 0.000000 13.495981 4.136704 5.190260 10.878928 10.513661 2.183994 1.108969 2.772275 2.180666 6.448014 9.123967 5.136617 7.603733 6.812800 8.857187 8.191421 11.228960 12.747123 3.099743 2.543126 1.775678 0.000000 11.178767 2.119741 2.725655 8.978189 8.266905 2.200658 2.833651 1.106153 4.272003 4.097473 6.857488 2.726205 5.130043 4.747064 6.425473 6.130153 9.132972 10.612755 2.541001 3.102774 2.613405 3.151435 0.000000 11.162150 2.121049 2.650260 8.996868 8.257171 2.201307 2.840450 1.105972 4.270959 4.074495 6.845843 2.687150 5.087653 4.754494 6.392606 6.137377 9.137038 10.613691 3.103526 2.536044 3.174584 2.611975 1.790238 0.000000 14.031957 5.146660 6.935084 10.832638 11.019889 2.830674 2.197211 4.244873 1.106023 7.446675 9.740568 6.457963 8.790942 7.320679 9.839350 8.549959 11.449557 12.969453 3.171480 2.610678 3.107077 2.545520 4.828767 4.481089 0.000000 14.041926 5.148834 6.973232 10.808782 11.023885 2.832231 2.198017 4.252261 1.106131 7.461112 9.746631 6.479389 8.818933 7.313153 9.862042 8.540429 11.440338 12.962611 2.621335 3.159812 2.546872 3.107256 4.495914 4.834313 1.786005 0.000000 15.194768 5.944545 7.410670 12.144573 12.167855 3.531890 2.201375 4.741313 1.105104 8.337960 10.832635 7.164212 9.622552 8.406223 10.783412 9.713518 12.694416 14.226507 3.823352 3.817054 2.526900 2.525747 4.962488 4.963934 1.787178 1.787037 0.000000 6.939152 4.042459 2.551013 6.449292 4.605264 6.394610 7.589784 5.045901 8.934072 2.168709 3.449190 2.670523 1.094598 3.433268 2.179516 3.932250 5.909805 7.060349 6.612421 6.569452 7.673335 7.627604 5.102696 5.040510 9.099014 9.139712 9.785778 0.000000 7.682611 2.418628 4.022704 4.736912 4.662499 4.164896 5.711827 3.826027 6.483224 2.170492 3.435238 2.766388 3.434770 1.093354 3.913535 2.170966 5.147114 6.680067 3.925750 3.969513 6.146082 6.174111 4.406732 4.435973 6.403803 6.378547 7.557058 4.327779 0.000000 4.459801 5.821290 4.954103 4.914344 2.636807 8.247778 9.616648 7.107034 10.810765 3.441480 2.187303 4.664018 2.169314 3.917322 1.097071 3.455947 4.013021 4.851992 8.286443 8.256788 9.790338 9.758952 7.273376 7.231131 10.860131 10.890650 11.762320 2.514412 5.010605 0.000000 5.555800 4.838566 5.861378 2.220329 2.745714 6.665342 8.212400 6.301400 8.885696 3.452845 2.178583 4.728032 3.928989 2.181072 3.448828 1.091205 2.769310 4.281051 6.345350 6.379563 8.643449 8.669225 6.806367 6.827671 8.718151 8.694246 9.978360 5.023440 2.516601 4.353916 0.000000 2.384661 7.086880 6.835849 3.224287 1.027637 9.403790 10.891949 8.526804 11.886468 4.772025 2.093378 6.225168 3.952466 4.534606 2.552713 3.392073 2.039548 2.555442 9.275752 9.265878 11.167632 11.155902 8.813432 8.793143 11.822232 11.835453 12.919853 4.655302 5.509502 2.310284 3.758116 0.000000 2.441871 9.244170 9.581726 2.695362 3.200204 11.274866 12.815395 10.730148 13.536230 7.258313 4.502906 8.731183 6.849289 6.482207 5.556839 5.094351 2.163979 1.099711 10.899379 11.061491 13.133460 13.267732 11.052437 11.202474 13.404280 13.272536 14.624583 7.714434 7.125856 5.550951 4.696986 3.309614 0.000000 2.441979 9.244608 9.586893 2.695709 3.200790 11.262129 12.805261 10.731090 13.513314 7.260982 4.504514 8.734276 6.852428 6.483907 5.559474 5.095472 2.164214 1.099686 11.026521 10.896682 13.250338 13.142560 11.203703 11.064142 13.254831 13.364219 14.604104 7.718100 7.127143 5.553801 4.697171 3.309908 1.803789 0.000000 1.0695692 0.1000994 0.0918083 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= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 8175 LenP2D= 25822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.79D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1244.00838117060 -1243.88209339702 0.126287773580 -1244.23868856405 -0.356595167031 -1244.25143809404 -0.012749529991 -1244.39101231636 -0.139574222314 -1244.39811775969 -0.007105443331 -1244.39893533027 -0.000817570583 -1244.39910373792 -0.000168407653 -1244.39912709609 -0.000023358165 -1244.39912950624 -0.000002410152 -1244.39931367920 -0.000184172962 -1244.39931376776 -0.000000088562 -1244.39931383127 -0.000000063510 -1244.39931394133 -0.000000110050 -1244.39931396244 -0.000000021111 -1244.39931396376 -0.000000001321 -1244.39931396384 -0.000000000085 -1244.39931396382 0.000000000025 -1244.39931396387 -0.000000000054 -1244.39931396 19 1.240192548197e+03 -5.547194370242e+03 1.750956972448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.13214077e-01 5.54103111e-03 -4.67014075e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 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 1 -0.021846847 -0.028466208 0.030225145 -0.004823269 0.015431061 -0.001817126 0.020547855 -0.066349114 0.007937026 0.030411439 0.066828405 -0.006347393 0.003161531 0.004063881 -0.000368495 0.003460529 -0.001192604 0.000272058 0.001901246 -0.001395377 0.000304765 -0.005227029 0.007090539 -0.000930183 0.006010940 0.002560917 -0.000024709 0.005688939 -0.005537807 0.000852776 -0.020320978 -0.002934828 -0.001408531 -0.020861200 0.046857419 -0.005910233 0.002967243 -0.010359807 0.001287191 0.006764884 0.006541696 -0.000271493 -0.001868783 0.000538276 -0.000170889 -0.001024802 0.017410382 -0.001804565 -0.021580391 -0.065121024 0.002343510 0.001134431 0.030922299 -0.030125572 0.001260885 -0.002539422 0.001306993 0.001390559 -0.002714411 -0.000653694 -0.000576815 -0.000072003 0.000590404 -0.000454431 -0.000206384 -0.000675174 0.004602283 -0.000786379 0.000386728 0.004616736 -0.000858517 0.000142309 -0.002363693 0.001824340 -0.005765094 -0.002783208 0.002989883 0.005032354 0.006373155 0.000727130 0.000191971 0.001210333 0.000628828 -0.000011302 -0.001033936 -0.001775297 0.000139244 -0.005123491 -0.003582781 0.000159546 0.000374120 -0.005590221 0.000453205 -0.001428667 0.004023536 0.001006210 0.007052553 -0.008055286 -0.000022924 0.002387881 -0.000901124 0.003675943 0.066828405 0.015217374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1244.41994914249 -1244.41995575303 -0.000006610545 -1244.41995555653 0.000000196505 -1244.41995581029 -0.000000253759 -1244.41995581747 -0.000000007180 -1244.41995582026 -0.000000002792 -1244.41995582033 -0.000000000066 -1244.41995582036 -0.000000000030 -1244.41995582034 0.000000000017 -1244.41995582 9 1.239314425393e+03 -5.503010286536e+03 1.729297848163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719473 -18.802583 -18.768213 -18.755542 -14.068223 -10.037631 -10.026030 -9.985359 -9.977325 -9.952117 -9.930023 -9.927450 -9.924182 -9.922133 -9.917255 -9.900186 -9.899227 -9.886372 -9.198080 -7.023611 -7.010817 -7.009642 -1.002869 -0.981453 -0.924997 -0.891580 -0.801633 -0.787923 -0.731538 -0.713057 -0.695389 -0.673874 -0.661002 -0.613783 -0.583777 -0.578232 -0.536350 -0.526705 -0.514693 -0.509191 -0.473393 -0.453772 -0.452787 -0.441554 -0.420734 -0.409602 -0.402530 -0.398538 -0.392915 -0.390357 -0.387147 -0.384129 -0.372061 -0.367642 -0.359926 -0.349652 -0.336370 -0.321119 -0.319024 -0.310595 -0.298537 -0.295911 -0.294183 -0.290369 -0.286794 -0.277457 -0.254782 -0.243343 -0.234003 -0.225763 -0.218766 -0.093271 -0.057878 -0.053225 -0.046848 0.012357 0.049017 0.056418 0.071483 0.085262 0.087357 0.097919 0.102463 0.121153 0.123851 0.133979 0.139386 0.147577 0.148843 0.152626 0.160441 0.163073 0.170126 0.172742 0.174043 0.180751 0.185295 0.189979 0.198557 0.209787 0.219855 0.227044 0.235274 0.237437 0.245612 0.249808 0.261318 0.263517 0.268299 0.270005 0.275262 0.282632 0.287080 0.293879 0.300444 0.306352 0.308977 0.324416 0.329313 0.330188 0.336038 0.343234 0.345771 0.360346 0.368129 0.374508 0.380327 0.382843 0.387067 0.403745 0.411530 0.421227 0.431636 0.431959 0.452217 0.468155 0.475017 0.477790 0.487059 0.491213 0.496825 0.497941 0.534245 0.567618 0.570669 0.600609 0.608147 0.615826 0.619267 0.643571 0.654087 0.678992 0.680130 0.704538 0.727706 0.729958 0.764221 0.774732 0.791082 0.813609 0.837581 0.842237 0.848980 0.860523 0.869184 0.902709 0.918356 0.922742 0.937839 0.949689 0.953831 0.964208 0.984058 1.004331 1.018697 1.020503 1.038659 1.050545 1.054177 1.078415 1.094880 1.096428 1.116725 1.126054 1.157593 1.180320 1.196635 1.212467 1.235618 1.243528 1.314023 1.352061 1.396824 1.432274 1.460328 1.661136 1.676564 1.769888 5.870032 5.890487 5.907083 8.676338 22.273886 22.375244 22.479237 22.486441 22.551062 22.560740 22.569917 22.575452 22.631030 22.652157 22.659786 22.715538 22.768368 31.472836 41.517583 41.519348 41.559792 217.555451 137.017085 29.115592 29.117389 29.117182 22.044265 15.957902 15.956106 15.956174 15.957030 15.958923 15.953368 15.954303 15.954436 15.954200 15.954048 15.959156 15.957271 15.957711 21.398444 20.480245 20.496537 20.498394 2.479745 2.453744 2.805525 2.124048 2.054447 2.030885 1.473126 1.771779 1.620230 1.858241 1.744394 1.651606 1.516542 1.589233 1.698857 1.245324 1.702886 1.284445 1.596118 1.790334 1.065783 1.005805 1.658005 1.381623 1.141452 1.719986 1.957164 1.410475 1.244271 1.377452 2.234777 1.217071 1.385368 1.549644 1.359943 1.446585 1.234174 1.673609 1.270023 2.341692 1.791845 1.669529 1.212500 2.170472 2.129799 1.272079 2.436559 2.451229 1.641028 1.860787 2.605174 1.424287 2.138436 2.029524 2.055468 1.551286 1.381202 1.117256 1.003743 1.194353 1.850942 1.511412 1.115904 1.321822 1.502714 1.318146 1.293576 1.513351 1.570878 1.487662 1.541864 1.555751 0.856057 1.583707 1.274829 2.037692 1.252561 1.341172 1.912934 1.543508 1.541717 1.311591 1.159548 1.922936 1.451896 1.169454 1.560433 1.576809 1.227194 1.569998 1.457281 1.154682 1.343701 1.385749 1.310934 1.775484 1.345880 1.976415 1.776107 1.821354 1.408003 1.635028 2.242979 2.398815 1.362438 2.266724 1.888646 1.355575 2.010949 2.521704 2.321356 1.492039 2.258757 2.675177 2.476507 1.392537 3.245438 2.456196 1.574576 2.185150 2.734266 2.764505 2.021697 2.853750 2.319141 2.999080 2.287383 2.409456 2.360152 3.193463 2.168090 2.648992 2.653034 3.027785 2.665633 2.587616 2.371492 2.931747 2.589389 2.967178 2.779551 2.665267 2.896772 2.939042 2.851843 2.824150 2.991858 2.921250 2.930260 3.059791 3.023790 2.792850 2.552775 3.220515 2.800848 3.136051 2.591129 2.578159 2.656735 2.773709 2.578625 2.647669 2.910030 2.639993 2.649227 2.814482 3.031519 2.704801 2.900871 2.837632 3.697140 2.948441 3.117509 5.023919 5.022877 5.353664 16.518815 16.564879 16.524185 34.782949 57.409878 57.408778 57.411322 57.408880 57.384162 57.406780 57.404855 57.401313 57.390726 57.386865 57.376680 57.398985 57.382137 80.072401 105.846151 105.849017 105.840171 561.769106 1.239314425393D+03 PT2933.600S 2017-12-15T20:58:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl 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 H 0.006895 -0.281015 -0.231486 -0.205208 -0.457935 -0.366721 -0.349279 -0.272488 -0.701221 0.228244 0.499216 0.173468 -0.345609 -0.349677 -0.454363 -0.328567 0.287899 -0.761554 0.209496 0.209087 0.198294 0.198081 0.227079 0.226821 0.215093 0.215299 0.220638 0.268092 0.274889 0.234220 0.309490 0.317369 0.301093 0.284358 0.00000 -10.03763 -10.02603 -9.98536 -9.97733 -9.95212 -9.93002 -9.92745 -9.92418 -9.92213 -9.91726 -9.90019 -9.89923 -9.88637 -9.19808 -7.02361 -7.01082 -7.00964 -1.00287 -0.98145 -0.92500 -0.89158 -0.80163 -0.78792 -0.73154 -0.71306 -0.69539 -0.67387 -0.66100 -0.61378 -0.58378 -0.57823 -0.53635 -0.52671 -0.51469 -0.50919 -0.47339 -0.45377 -0.45279 -0.44155 -0.42073 -0.40960 -0.40253 -0.39854 -0.39291 -0.39036 -0.38715 -0.38413 -0.37206 -0.36764 -0.35993 -0.34965 -0.33637 -0.32112 -0.31902 -0.31060 -0.29854 -0.29591 -0.29418 -0.29037 -0.28679 -0.27746 -0.25478 -0.24334 -0.23400 -0.22576 -0.21877 -0.09327 -0.05788 -0.05323 -0.04685 0.01236 0.04902 0.05642 0.07148 0.08526 0.08736 0.09792 0.10246 0.12115 0.12385 0.13398 0.13939 0.14758 0.14884 0.15263 0.16044 0.16307 0.17013 0.17274 0.17404 0.18075 0.18530 0.18998 0.19856 0.20979 0.21986 0.22704 0.23527 0.23744 0.24561 0.24981 0.26132 0.26352 0.26830 0.27001 0.27526 0.28263 0.28708 0.29388 0.30044 0.30635 0.30898 0.32442 0.32931 0.33019 0.33604 0.34323 0.34577 0.36035 0.36813 0.37451 0.38033 0.38284 0.38707 0.40375 0.41153 0.42123 0.43164 0.43196 0.45222 0.46816 0.47502 0.47779 0.48706 0.49121 0.49683 0.49794 0.53425 0.56762 0.57067 0.60061 0.60815 0.61583 0.61927 0.64357 0.65409 0.67899 0.68013 0.70454 0.72771 0.72996 0.76422 0.77473 0.79108 0.81361 0.83758 0.84224 0.84898 0.86052 0.86918 0.90271 0.91836 0.92274 0.93784 0.94969 0.95383 0.96421 0.98406 1.00433 1.01870 1.02050 1.03866 1.05054 1.05418 1.07842 1.09488 1.09643 1.11672 1.12605 1.15759 1.18032 1.19663 1.21247 1.23562 1.24353 1.31402 1.35206 1.39682 1.43227 1.46033 1.66114 1.67656 1.76989 5.87003 5.89049 5.90708 8.67634 22.27389 22.37524 22.47924 22.48644 22.55106 22.56074 22.56992 22.57545 22.63103 22.65216 22.65979 22.71554 22.76837 31.47284 41.51758 41.51935 41.55979 217.55545 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 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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|34 H 1S|2S 0.74384 1.22402 0.97426 1.01171 1.08505 0.92621 1.79919 1.78477 1.80324 0.22797 0.22904 0.22777 0.87279 0.69089 0.92430 0.93671 0.62423 0.98535 1.13239 0.85928 0.94897 0.90418 1.00326 1.15646 1.25674 0.21083 0.35044 0.46423 1.13253 0.85916 0.97454 0.85936 1.27246 1.08136 1.02197 0.40986 0.26318 0.38364 1.13254 0.85916 0.97616 0.86645 1.26489 1.06504 1.03956 0.40782 0.24618 0.38421 1.15914 0.83111 0.82591 0.73646 0.97881 1.00509 1.14047 0.15722 0.13403 0.46552 1.17428 0.81423 0.72582 0.61220 0.86897 0.86854 0.93003 0.07899 0.09708 0.20001 1.17430 0.81432 0.72390 0.60810 0.85231 0.87995 0.91969 0.08243 0.10769 0.18187 1.17444 0.81414 0.74886 0.61659 0.66146 0.94032 0.97310 0.01115 0.10232 0.21250 1.17426 0.81437 0.72500 0.68569 0.91055 0.87264 0.91773 0.21083 0.15021 0.22596 1.17432 0.81390 0.75194 0.47368 0.88600 0.92505 0.80660 -0.06088 -0.23409 0.22869 1.17442 0.81409 0.76855 0.31010 0.80852 0.95483 0.79947 -0.11564 -0.20199 0.19240 1.17460 0.81385 0.80315 0.23289 0.90297 0.81337 0.73709 0.06880 0.10461 0.17148 1.17440 0.81400 0.75509 0.55864 0.91856 0.95102 0.73628 0.04991 0.15813 0.21533 1.17440 0.81394 0.75340 0.58962 0.93866 0.93381 0.73081 0.07317 0.11273 0.22065 1.17433 0.81408 0.74602 0.56608 0.93362 0.90559 0.79161 0.16049 0.09527 0.25638 1.17434 0.81405 0.75023 0.55603 0.91273 0.94712 0.76852 0.01507 0.15955 0.23637 1.17452 0.81421 0.79295 0.22304 0.89594 0.84602 0.74765 0.01565 0.08485 0.15505 1.17447 0.81399 0.73531 0.83942 0.87545 0.72887 0.99157 0.13972 0.10388 0.26716 0.51179 0.28007 0.51178 0.28033 0.51359 0.28897 0.51353 0.28935 0.51283 0.26347 0.51234 0.26227 0.51067 0.27722 0.51062 0.27737 0.51110 0.27004 0.50979 0.21766 0.51120 0.21666 0.51417 0.25368 0.50565 0.18777 0.48390 0.19138 0.50372 0.19603 0.50373 0.19603 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl 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 H -0.071353 -0.286784 -0.258061 -0.242018 -0.433758 -0.370149 -0.344560 -0.254865 -0.687252 0.234791 0.495251 0.177196 -0.331362 -0.341198 -0.443469 -0.334005 0.250120 -0.669835 0.208140 0.207884 0.197445 0.197123 0.223693 0.225388 0.212114 0.212010 0.218869 0.272554 0.272142 0.232150 0.306584 0.324720 0.300257 0.300237 0.00000 -1.59379548e-01 1.94085100e-01 -4.59624833e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4051 0.4933 -0.1168 0.6489 -94.0306 -120.7449 -114.2429 9.6211 -0.2966 1.3547 15.6421 -11.0721 -4.5701 9.6211 -0.2966 1.3547 142.6601 18.7522 42.3695 18.7152 54.2023 8.3440 33.8866 13.1441 16.5868 3.4340 -12383.2006 -1397.5703 -193.4866 -745.9081 -177.4603 -324.5880 78.1205 -209.6930 57.0235 -2469.5623 -2139.9842 -261.8438 23.3598 -101.1745 -176.8556 0 -1244.4199558 3.854E-9 9.382E-6 11.6295502,-8.2318214,-3.3977288,7.1530579,-0.2205496,1.0071579 C01 [X(C13H16Cl1N1O3)] -0.1593795 0.1940851 -0.0459625 @ 0.000007269 0.000011365 -0.000002873 -0.000015839 -0.000026261 0.000017546 -0.000001230 -0.000006236 0.000003153 -0.000007656 0.000005900 -0.000008223 -0.000020796 0.000006272 -0.000010790 -0.000003433 -0.000004872 -0.000000708 0.000010729 0.000011838 -0.000001300 0.000006809 0.000004139 -0.000013979 -0.000001794 -0.000001901 -0.000002899 0.000006656 -0.000017370 0.000000210 0.000015707 -0.000001018 -0.000009923 0.000008664 0.000031647 -0.000001685 -0.000006570 0.000010069 0.000006513 -0.000015463 0.000009328 -0.000002789 -0.000006580 -0.000003821 0.000005074 0.000000210 -0.000001658 0.000003082 0.000010495 -0.000026537 0.000025837 0.000011138 -0.000036083 0.000003467 0.000000265 0.000004849 -0.000004384 0.000000224 0.000001686 -0.000000298 -0.000002657 0.000004955 -0.000000232 -0.000001233 0.000001767 0.000000606 -0.000000251 0.000009307 0.000004171 -0.000000524 0.000001191 0.000008221 -0.000000479 0.000000655 -0.000004304 -0.000000535 0.000004411 -0.000004317 0.000002892 0.000005874 -0.000003100 0.000002893 -0.000001996 0.000004966 0.000002085 -0.000001123 -0.000000591 0.000001671 -0.000001756 0.000005528 -0.000002317 -0.000001196 -0.000005742 0.000001263 -0.000002879 0.000008116 0.000005295 0.000006955 -0.000010669 -0.000006906 0.000002499 -0.000007683 253.59699999999987 AuxInfo=1/0/N:9,7,6,13,14,15,16,8,18,10,11,17,12,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;;s5;s2s3s10;s10;s10;s11s13;s11s14;s4s5;s1s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s5;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000236731 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.59699999999987 0 1 AuxInfo=1/0/N:9,7,6,13,14,15,16,8,18,10,11,17,12,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;;s5;s2s3s10;s10;s10;s11s13;s11s14;s4s5;s1s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s5;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13025.inp" -scrdir="/scratch/" chk=000236731-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 000236731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 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 1 34.9688527 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 1.0078250 3 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000268 0.000064 0.088419 0.029416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.075385e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.9780689570 220 508 220 71 71 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.59699999999987 AuxInfo=1/0/N:9,7,6,13,14,15,16,8,18,10,11,17,12,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;;s5;s2s3s10;s10;s10;s11s13;s11s14;s4s5;s1s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s5;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.431616 0.000000 9.207141 2.332216 0.000000 4.077427 7.031741 7.809198 0.000000 3.027870 6.447735 6.510160 2.362496 0.000000 11.702609 2.429537 4.240230 8.878238 8.681927 0.000000 13.211196 3.828072 5.214026 10.424138 10.198132 1.547690 0.000000 10.887258 1.492373 2.745325 8.506668 7.921957 1.528472 2.546308 0.000000 14.141308 4.996403 6.656195 11.045259 11.113756 2.567292 1.543707 3.924019 0.000000 7.147852 2.395941 2.439919 5.371448 4.255002 4.813266 6.219315 3.771655 7.372740 0.000000 4.389334 5.045516 5.129371 3.015082 1.422096 7.323647 8.824225 6.511383 9.795176 2.834346 0.000000 8.608011 1.397694 1.258124 6.774516 5.742325 3.727868 4.985016 2.450271 6.278891 1.488934 4.322660 0.000000 6.317556 3.700899 2.890614 5.407855 3.721722 6.127990 7.462184 4.941799 8.694872 1.419460 2.449510 2.495392 0.000000 6.790319 2.781624 3.715371 4.294067 3.765204 4.918732 6.442199 4.273559 7.360087 1.418272 2.441339 2.549995 2.448303 0.000000 4.914777 4.843608 4.292697 4.412846 2.427207 7.255586 8.665532 6.194407 9.808277 2.447731 1.422811 3.791845 1.402834 2.820254 0.000000 5.512424 4.189059 4.897948 2.936420 2.498570 6.269484 7.806383 5.680838 8.646654 2.459838 1.421689 3.838169 2.837841 1.407476 2.462576 0.000000 2.911567 7.235151 7.626889 1.268067 1.378925 9.300147 10.843313 8.727489 11.610789 5.256328 2.521937 6.732778 4.959809 4.456633 3.751950 3.054039 0.000000 1.898879 8.739999 8.988296 2.383877 2.488549 10.831105 12.373295 10.231133 13.141814 6.680044 3.864021 8.167407 6.208592 5.969488 4.883994 4.574584 1.533024 0.000000 11.521852 2.642291 4.656481 8.524892 8.503140 1.107131 2.186035 2.163335 2.808415 4.873956 7.192215 3.981510 6.233656 4.775558 7.260682 6.055161 9.026359 10.554462 0.000000 11.515602 2.649213 4.614500 8.556025 8.503653 1.107074 2.186258 2.162541 2.800119 4.862068 7.190665 3.959608 6.205444 4.792851 7.239523 6.072967 9.041309 10.566201 1.779379 0.000000 13.504154 4.136948 5.238217 10.853492 10.515697 2.183891 1.108883 2.780762 2.181282 6.462202 9.128215 5.160836 7.633462 6.802614 8.879902 8.179474 11.217637 12.738224 2.535927 3.099832 0.000000 13.495980 4.136704 5.190260 10.878927 10.513661 2.183994 1.108968 2.772275 2.180666 6.448013 9.123967 5.136617 7.603732 6.812800 8.857187 8.191421 11.228960 12.747123 3.099743 2.543125 1.775678 0.000000 11.178766 2.119741 2.725655 8.978188 8.266905 2.200658 2.833652 1.106153 4.272004 4.097472 6.857488 2.726204 5.130042 4.747064 6.425473 6.130153 9.132972 10.612755 2.541001 3.102773 2.613405 3.151435 0.000000 11.162150 2.121048 2.650260 8.996868 8.257171 2.201307 2.840450 1.105971 4.270959 4.074494 6.845843 2.687150 5.087653 4.754493 6.392607 6.137378 9.137038 10.613692 3.103526 2.536043 3.174583 2.611975 1.790237 0.000000 14.031957 5.146659 6.935084 10.832638 11.019889 2.830675 2.197210 4.244873 1.106023 7.446675 9.740568 6.457964 8.790942 7.320680 9.839351 8.549960 11.449558 12.969454 3.171481 2.610679 3.107077 2.545520 4.828767 4.481089 0.000000 14.041926 5.148833 6.973233 10.808782 11.023885 2.832232 2.198017 4.252261 1.106132 7.461112 9.746631 6.479389 8.818933 7.313153 9.862043 8.540430 11.440338 12.962611 2.621336 3.159812 2.546872 3.107256 4.495914 4.834313 1.786005 0.000000 15.194767 5.944545 7.410669 12.144573 12.167855 3.531891 2.201374 4.741313 1.105103 8.337959 10.832634 7.164212 9.622552 8.406223 10.783413 9.713518 12.694416 14.226507 3.823352 3.817054 2.526900 2.525747 4.962488 4.963933 1.787177 1.787037 0.000000 6.939152 4.042459 2.551013 6.449293 4.605265 6.394609 7.589784 5.045900 8.934072 2.168710 3.449190 2.670523 1.094599 3.433268 2.179517 3.932251 5.909806 7.060350 6.612420 6.569452 7.673334 7.627604 5.102696 5.040510 9.099014 9.139712 9.785777 0.000000 7.682611 2.418628 4.022704 4.736911 4.662499 4.164895 5.711827 3.826027 6.483224 2.170492 3.435237 2.766388 3.434770 1.093354 3.913536 2.170967 5.147115 6.680067 3.925749 3.969513 6.146081 6.174110 4.406731 4.435972 6.403803 6.378547 7.557058 4.327780 0.000000 4.459801 5.821291 4.954103 4.914343 2.636808 8.247777 9.616648 7.107034 10.810765 3.441481 2.187303 4.664017 2.169314 3.917321 1.097070 3.455946 4.013022 4.851993 8.286442 8.256788 9.790337 9.758951 7.273376 7.231130 10.860131 10.890650 11.762319 2.514413 5.010605 0.000000 5.555800 4.838566 5.861378 2.220329 2.745714 6.665341 8.212400 6.301399 8.885696 3.452845 2.178583 4.728031 3.928989 2.181071 3.448829 1.091205 2.769310 4.281051 6.345349 6.379563 8.643448 8.669225 6.806366 6.827671 8.718151 8.694245 9.978359 5.023441 2.516601 4.353916 0.000000 2.384660 7.086881 6.835849 3.224287 1.027638 9.403789 10.891950 8.526804 11.886469 4.772026 2.093379 6.225168 3.952466 4.534607 2.552713 3.392072 2.039548 2.555442 9.275752 9.265878 11.167632 11.155902 8.813432 8.793143 11.822233 11.835454 12.919853 4.655303 5.509502 2.310285 3.758117 0.000000 2.441870 9.244171 9.581727 2.695363 3.200204 11.274866 12.815396 10.730148 13.536231 7.258314 4.502906 8.731184 6.849290 6.482207 5.556839 5.094351 2.163979 1.099712 10.899379 11.061492 13.133460 13.267732 11.052438 11.202475 13.404280 13.272537 14.624583 7.714435 7.125857 5.550951 4.696987 3.309614 0.000000 2.441979 9.244608 9.586893 2.695709 3.200789 11.262129 12.805261 10.731089 13.513314 7.260982 4.504514 8.734276 6.852428 6.483907 5.559473 5.095472 2.164214 1.099685 11.026520 10.896682 13.250337 13.142560 11.203702 11.064142 13.254831 13.364219 14.604103 7.718101 7.127143 5.553800 4.697171 3.309908 1.803790 0.000000 C13H16ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.59699999999987 AuxInfo=1/0/N:9,7,6,13,14,15,16,8,18,10,11,17,12,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;;s5;s2s3s10;s10;s10;s11s13;s11s14;s4s5;s1s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s5;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0695693 0.1000994 0.0918083 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= 10440 NPrTT= 52428 LenC2= 8175 LenP2D= 25822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.79D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1244.02738800380 -1243.61889887998 0.408489123820 -1244.19362791135 -0.574729031376 -1244.27666689118 -0.083038979831 -1244.39401067423 -0.117343783051 -1244.41286187528 -0.018851201046 -1244.41904618082 -0.006184305546 -1244.41984949111 -0.000803310282 -1244.41991319840 -0.000063707289 -1244.41991966157 -0.000006463178 -1244.41997297655 -0.000053314978 -1244.41997059170 0.000002384851 -1244.41997349320 -0.000002901499 -1244.41997348388 0.000000009315 -1244.41997353712 -0.000000053239 -1244.41997354063 -0.000000003503 -1244.41997354077 -0.000000000142 -1244.41997354079 -0.000000000024 -1244.41997354080 -0.000000000007 -1244.41997354 19 1.239314156884e+03 -5.503009576867e+03 1.729297377485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907249. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 5.03D+02 1.73D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.94D+02 2.83D+00. 102 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.20D+00 1.58D-01. 102 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.15D-03 5.11D-03. 70 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 3.18D-07 6.06D-05. 15 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.53D-11 5.04D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 3.10D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.902 11.365 175.963 -0.713 1.028 87.822 419.409 26.262 394.151 -1.896 4.016 137.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1881.200S 2017-12-15T21:06:31.000+01:00 -100.71949 -18.80257 -18.76821 -18.75554 -14.06823 -10.03763 -10.02603 -9.98536 -9.97734 -9.95212 -9.93003 -9.92746 -9.92419 -9.92215 -9.91727 -9.90019 -9.89923 -9.88638 -9.19809 -7.02362 -7.01083 -7.00966 -1.00287 -0.98145 -0.92500 -0.89159 -0.80164 -0.78793 -0.73154 -0.71306 -0.69539 -0.67388 -0.66100 -0.61379 -0.58378 -0.57823 -0.53636 -0.52671 -0.51470 -0.50920 -0.47339 -0.45377 -0.45279 -0.44156 -0.42074 -0.40960 -0.40253 -0.39854 -0.39292 -0.39036 -0.38715 -0.38413 -0.37206 -0.36765 -0.35993 -0.34965 -0.33638 -0.32112 -0.31903 -0.31059 -0.29854 -0.29591 -0.29418 -0.29038 -0.28680 -0.27746 -0.25478 -0.24335 -0.23400 -0.22576 -0.21877 -0.09328 -0.05788 -0.05323 -0.04685 0.01235 0.04901 0.05642 0.07147 0.08527 0.08736 0.09790 0.10245 0.12115 0.12386 0.13397 0.13939 0.14757 0.14884 0.15262 0.16043 0.16308 0.17012 0.17277 0.17404 0.18075 0.18529 0.18997 0.19856 0.20978 0.21983 0.22704 0.23526 0.23743 0.24557 0.24981 0.26133 0.26347 0.26830 0.27001 0.27526 0.28261 0.28709 0.29388 0.30044 0.30635 0.30895 0.32442 0.32929 0.33017 0.33604 0.34321 0.34578 0.36033 0.36812 0.37450 0.38031 0.38276 0.38708 0.40371 0.41145 0.42124 0.43164 0.43195 0.45219 0.46816 0.47501 0.47776 0.48706 0.49122 0.49680 0.49795 0.53425 0.56760 0.57068 0.60061 0.60814 0.61581 0.61925 0.64357 0.65415 0.67900 0.68013 0.70454 0.72770 0.72996 0.76422 0.77471 0.79109 0.81361 0.83759 0.84223 0.84896 0.86052 0.86918 0.90270 0.91832 0.92273 0.93783 0.94961 0.95382 0.96420 0.98404 1.00430 1.01869 1.02049 1.03862 1.05054 1.05419 1.07842 1.09488 1.09643 1.11673 1.12605 1.15755 1.18029 1.19661 1.21244 1.23557 1.24350 1.31403 1.35204 1.39684 1.43226 1.46032 1.66115 1.67657 1.76990 5.87007 5.89045 5.90711 8.67632 22.27388 22.37525 22.47923 22.48643 22.55107 22.56073 22.56991 22.57544 22.63102 22.65215 22.65978 22.71553 22.76836 31.47283 41.51759 41.51935 41.55980 217.55544 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl 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 H -0.071366 -0.286734 -0.258045 -0.242077 -0.433945 -0.370159 -0.344533 -0.254867 -0.687325 0.234771 0.495375 0.177093 -0.331470 -0.341059 -0.443410 -0.334130 0.250297 -0.669781 0.208149 0.207894 0.197448 0.197128 0.223699 0.225392 0.212141 0.212033 0.218883 0.272590 0.272091 0.232131 0.306596 0.324745 0.300231 0.300214 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 Cl O O O N C C C C C C C C C C C C C -0.071366 -0.286734 -0.258045 -0.242077 -0.109200 0.045885 0.050043 0.194224 -0.044269 0.234771 0.495375 0.177093 -0.058880 -0.068968 -0.211279 -0.027534 0.250297 -0.069337 0.00000 -1.45423631e-01 -2.09626963e-01 1.12453053e-02 2.85901765e+02 1.13650844e+01 1.75963145e+02 -7.13161050e-01 1.02823023e+00 8.78216562e+01 -1.6382 -0.0015 -0.0012 -0.0010 3.4685 8.0722 17.9902 37.7376 39.4740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5179 37.6795 39.3598 46.7754 63.6080 68.5830 83.9082 89.2457 110.0245 128.8029 135.3484 184.3866 194.8173 232.5054 236.4789 255.7506 323.0080 341.6207 365.9012 396.9419 413.8617 418.4758 506.6228 508.6556 520.6932 569.3475 629.3562 678.0664 680.9765 681.6428 738.4986 739.5409 765.0675 793.6686 798.1971 847.2986 850.6218 881.5457 898.5384 905.6847 917.0281 930.7678 942.5367 986.3744 1007.2419 1007.7705 1039.4734 1066.9832 1083.0084 1123.0656 1125.1914 1147.8758 1152.1324 1184.1037 1208.8673 1212.4620 1247.5470 1257.7197 1268.4949 1271.0497 1274.3527 1285.5880 1310.9218 1345.2520 1375.2208 1381.5478 1393.9877 1418.7895 1422.9304 1468.8450 1472.3687 1478.9058 1480.7693 1490.3768 1503.8684 1523.1443 1591.3355 1605.2016 1616.6169 1626.6583 2970.6017 2976.8035 2991.2056 3001.1853 3013.7066 3044.3610 3070.2460 3070.2636 3076.9927 3078.4217 3123.2169 3152.3503 3164.8132 3172.2492 3197.3854 3452.4258 7.1920 4.0422 4.4262 2.7130 3.0040 3.4964 3.8358 8.5914 2.2515 3.5553 5.9557 3.8816 5.7771 5.7023 1.1365 6.2385 5.3259 6.1427 8.5283 6.2906 2.9504 3.4723 3.1755 5.4548 6.0183 3.1208 7.1612 6.8647 4.1645 6.3008 1.2497 1.0762 3.3672 5.2064 1.2313 5.8619 1.3641 1.5389 2.8255 1.7274 3.0510 1.1624 6.4844 1.3647 3.2948 1.3415 3.2893 4.6066 2.2546 1.5597 2.0375 1.4902 1.1100 1.1692 3.7678 1.3463 2.4366 1.2273 1.7949 1.1580 1.5710 1.0840 1.4017 1.4645 1.5898 5.1332 1.2197 1.2379 2.9633 1.0798 1.0670 1.0433 1.0630 1.0916 2.5005 2.6953 4.5048 6.4785 8.3203 6.9177 1.0585 1.0367 1.0599 1.0566 1.1003 1.1036 1.1041 1.0565 1.0994 1.1047 1.0901 1.1094 1.0949 1.0905 1.0959 1.0764 0.0013 0.0034 0.0040 0.0035 0.0072 0.0097 0.0159 0.0403 0.0161 0.0348 0.0643 0.0778 0.1292 0.1816 0.0374 0.2404 0.3274 0.4224 0.6727 0.5840 0.2977 0.3583 0.4802 0.8315 0.9614 0.5960 1.6712 1.8596 1.1378 1.7249 0.4016 0.3468 1.1612 1.9322 0.4622 2.4795 0.5815 0.7046 1.3441 0.8348 1.5117 0.5933 3.3941 0.7823 1.9694 0.8027 2.0940 3.0899 1.5581 1.1591 1.5198 1.1569 0.8681 0.9659 3.2441 1.1660 2.2343 1.1438 1.7016 1.1023 1.5031 1.0556 1.4193 1.5615 1.7715 5.7726 1.3964 1.4681 3.5350 1.3727 1.3629 1.3444 1.3733 1.4286 3.3320 3.6841 6.7212 9.8352 12.8116 10.7846 5.5033 5.4128 5.5871 5.6075 5.8879 6.0265 6.1323 5.8677 6.1329 6.1678 6.2652 6.4952 6.4615 6.4653 6.6009 7.5591 0.1789 0.2338 0.2922 0.0711 3.1068 8.7177 8.2564 0.0451 0.0204 0.8507 4.2315 3.2404 6.2288 1.1365 0.1312 7.5305 1.6789 0.2959 26.9785 8.8068 0.0004 7.8673 12.8481 4.2205 5.8810 1.6876 3.6481 14.0813 31.9844 84.1383 19.8606 17.0683 26.6831 3.4339 1.4261 4.6066 29.2530 60.4157 24.2255 12.9247 1.8825 0.7047 5.0588 0.0050 46.9482 1.3284 5.8551 411.2437 5.9869 15.2221 0.4497 2.3516 0.4196 110.4885 24.0802 0.0413 328.1684 33.1170 28.3583 1.2498 102.4286 0.1098 31.5226 4.6626 2.5686 69.8704 8.4256 34.1254 10.8159 0.6914 0.5701 12.5444 6.0038 19.1164 2.0870 656.5886 47.6968 386.0345 84.4252 65.2213 28.2866 32.1059 13.4389 45.6300 6.5138 2.2350 0.8240 3.3588 51.8367 126.0728 12.6231 0.5482 4.0125 0.9612 2.0110 94.9182 17 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 1 0.00 -0.01 0.28 0.00 0.01 -0.11 0.00 0.01 -0.07 0.00 0.00 -0.24 0.00 0.00 -0.03 -0.01 0.00 0.07 -0.01 -0.01 0.16 0.00 0.00 -0.06 -0.02 -0.01 0.30 0.00 0.01 -0.11 0.00 0.00 -0.07 0.00 0.01 -0.10 0.00 0.00 -0.03 0.00 0.01 -0.18 0.00 0.00 -0.01 0.00 0.01 -0.17 0.00 0.00 -0.10 0.00 0.00 -0.01 0.04 -0.06 0.09 -0.07 0.06 0.09 0.06 -0.08 0.14 -0.06 0.05 0.13 0.05 -0.07 -0.10 -0.04 0.06 -0.10 -0.08 0.06 0.32 0.03 -0.07 0.33 -0.02 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