Gaussian 09 GINC-KIMIK2031 CBGUSER 000216604 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 213.57619999999991 0 1 AuxInfo=1/0/N:7,6,13,11,9,12,15,14,8,5,10,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.3,14.1/rA:27ClOO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s2s7;s2s8;s8;s10;s11;s1s12s13;s3s4;s5;s6;s6;s7;s7;s9;s9;s4;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30408.inp" -scrdir="/scratch/" chk=000216604.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216604 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 15 14 9 10 15 5 15 23 6 8 16 7 17 18 9 19 20 10 11 21 22 12 13 24 14 25 14 26 27 1.7254 1.4569 1.3891 1.2209 1.486 1.3933 1.0182 1.5442 1.5144 1.1333 1.5288 1.1085 1.1109 1.5235 1.1093 1.1103 1.407 1.4034 1.1078 1.1026 1.404 1.3972 1.093 1.3922 1.0895 1.3975 1.0895 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 15 4 4 4 6 6 8 5 5 5 7 7 17 6 6 6 9 9 19 5 5 10 2 2 2 7 7 21 2 2 8 8 8 13 10 10 14 11 11 14 1 1 12 3 3 4 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 10 15 23 23 6 8 16 8 16 16 7 17 18 17 18 18 9 19 20 19 20 20 10 11 11 7 21 22 21 22 22 8 12 12 13 24 24 14 25 25 14 26 26 12 13 13 4 27 27 115.4656 121.4532 115.9142 122.545 111.6158 108.193 107.3281 113.1485 107.0664 109.315 115.0904 108.4814 108.1239 110.1991 108.7436 105.7792 113.3686 110.1271 109.2392 109.6944 108.9065 105.172 122.7406 119.224 117.943 111.5938 100.4197 109.3059 112.075 112.8489 109.8993 123.0066 114.7661 122.0908 121.305 119.5515 119.1402 117.7498 120.0989 122.1489 118.8115 120.5821 120.6044 118.898 119.0083 122.0923 121.2539 123.9846 114.7597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 15 15 15 23 23 23 5 5 23 23 4 4 4 8 8 8 16 16 16 4 4 6 6 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 11 11 5 5 10 10 2 2 8 8 8 8 24 24 10 10 25 25 11 11 26 26 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 10 10 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 21 22 8 12 6 8 16 6 8 16 3 27 3 27 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 9 19 20 9 19 20 9 19 20 2 21 22 2 21 22 2 21 22 2 12 2 12 13 24 13 24 14 25 14 25 14 26 14 26 1 13 1 13 1 12 1 12 -85.033 156.0365 40.4983 65.4031 -118.7681 -109.8335 125.0439 7.1875 73.4864 -51.6362 -169.4925 1.8691 -178.5939 178.3264 -2.1366 -49.1856 -173.1371 72.59 73.1347 -50.8168 -165.0898 -166.3649 69.6836 -44.5893 67.2368 -109.1933 -56.9731 126.5968 -176.1862 7.3837 -66.6125 56.7097 171.7422 56.4279 179.7501 -65.2174 171.9475 -64.7303 50.3022 69.5867 -178.6723 -53.9602 -53.9729 57.7682 -177.5198 -168.5821 -56.841 67.871 -0.321 -175.8498 176.1523 0.6235 176.3598 -2.9789 -0.2413 -179.58 -176.083 3.3707 -0.2118 179.2419 -0.5315 179.9843 178.8098 -0.6744 179.8293 -0.6054 0.3875 179.9528 -179.4608 0.9744 0.0233 -179.5415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6434 LenP2D= 21828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.02D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00546 0.00664 0.00940 0.01109 0.01453 0.01756 0.01977 0.02087 0.02097 0.02111 0.02124 0.02140 0.02167 0.02251 0.03206 0.03561 0.04629 0.04783 0.04877 0.05331 0.05940 0.06372 0.06624 0.07792 0.07883 0.08701 0.08732 0.10080 0.11945 0.12761 0.13091 0.14823 0.15429 0.15892 0.15995 0.16007 0.16032 0.18791 0.19710 0.21405 0.21888 0.22528 0.23370 0.24157 0.24628 0.24998 0.27478 0.27966 0.29291 0.29380 0.30379 0.31076 0.32506 0.32562 0.32691 0.32760 0.32868 0.33393 0.33629 0.34211 0.34482 0.34876 0.34976 0.35906 0.40106 0.41625 0.44484 0.44641 0.45461 0.45669 0.45956 0.46845 0.48261 0.86586 RFO step: Lambda=-2.67016070D-08. 1 2 0.00087941 0.00000085 0.00000078 0.00000058 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 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 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 3.44685 2.82496 2.68257 2.38957 2.80345 2.60674 1.93512 2.94643 2.88759 2.08785 2.91766 2.09410 2.09032 2.90042 2.09130 2.09545 2.68632 2.67354 2.08432 2.09423 2.66603 2.67198 2.07096 2.65859 2.06521 2.65997 2.06577 2.10498 2.01119 2.13327 2.05080 2.09866 1.94638 1.91108 1.83614 1.99730 1.86833 1.89646 2.00883 1.88737 1.87504 1.92383 1.89432 1.86909 2.00279 1.91515 1.90223 1.90154 1.87970 1.85661 2.11621 2.10931 2.05591 1.96655 1.81378 1.89655 1.93334 1.94360 1.90491 2.11139 2.04618 2.12438 2.12592 2.07906 2.07803 2.06638 2.08689 2.12991 2.06487 2.11198 2.10627 2.07391 2.08049 2.12877 2.17615 2.14560 1.96143 -1.50137 2.68792 0.66114 1.16893 -2.02513 -1.76202 2.29261 0.25738 1.41163 -0.81691 -2.85215 0.03230 -3.10849 3.14097 0.00018 -0.89263 -3.05202 1.21920 1.28861 -0.87078 -2.88274 -2.89220 1.23160 -0.78037 1.11667 -1.95986 -1.08308 2.12357 3.11342 0.03689 -1.05589 1.09159 3.11818 1.08409 -3.05161 -1.02502 3.12601 -1.00969 1.01690 1.12954 -3.13019 -1.00674 -1.02523 0.99823 3.12168 -3.03220 -1.00875 1.11471 0.02397 -3.06278 3.10243 0.01568 3.07278 -0.04887 -0.00594 -3.12759 -3.09969 0.04140 -0.01098 3.13011 -0.00805 -3.13703 3.11361 -0.01537 -3.14080 -0.00385 0.00131 3.13826 -3.13311 0.01314 -0.00409 -3.14103 -0.00002 -0.00001 -0.00001 0.00008 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00005 0.00011 -0.00005 -0.00004 0.00001 0.00005 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00006 -0.00004 0.00001 0.00002 0.00004 0.00005 0.00003 0.00008 -0.00003 0.00006 0.00015 -0.00020 0.00003 0.00008 0.00004 -0.00001 -0.00010 -0.00005 0.00004 -0.00009 -0.00009 0.00002 0.00002 0.00010 0.00001 0.00000 -0.00002 -0.00010 0.00006 0.00005 0.00005 0.00002 -0.00006 -0.00007 0.00001 -0.00001 0.00007 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00010 -0.00007 -0.00003 0.00007 -0.00003 -0.00004 0.00006 0.00008 -0.00014 0.00007 -0.00009 0.00003 -0.00002 -0.00009 -0.00007 0.00015 0.00015 0.00100 0.00093 0.00092 0.00040 0.00033 0.00032 -0.00016 -0.00021 0.00046 0.00042 -0.00019 -0.00017 -0.00020 -0.00007 -0.00005 -0.00007 -0.00020 -0.00018 -0.00021 0.00031 0.00013 0.00021 0.00003 0.00038 0.00019 -0.00008 -0.00020 -0.00015 -0.00015 -0.00028 -0.00022 -0.00001 -0.00013 -0.00008 0.00004 0.00006 0.00010 0.00011 0.00013 0.00017 0.00007 0.00009 0.00013 -0.00020 -0.00020 -0.00002 -0.00002 0.00017 0.00015 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 0.00005 0.00006 0.00008 0.00003 0.00001 0.00003 0.00001 -0.00005 -0.00003 -0.00007 -0.00005 -0.00011 -0.00003 -0.00003 0.00003 -0.00007 -0.00005 -0.00002 0.00007 -0.00007 0.00000 -0.00007 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 -0.00001 0.00008 -0.00006 0.00003 -0.00004 -0.00006 0.00011 -0.00006 0.00001 0.00002 0.00007 -0.00002 -0.00005 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00006 -0.00006 -0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00005 0.00000 0.00007 -0.00007 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00011 0.00003 0.00008 -0.00003 0.00003 0.00004 -0.00026 -0.00024 0.00138 0.00124 0.00128 0.00107 0.00094 0.00098 -0.00014 -0.00004 0.00017 0.00027 -0.00033 -0.00033 -0.00034 -0.00027 -0.00027 -0.00029 -0.00023 -0.00023 -0.00025 0.00024 0.00038 0.00015 0.00029 0.00015 0.00029 0.00001 0.00004 0.00003 0.00008 0.00010 0.00010 0.00003 0.00006 0.00005 0.00025 0.00018 0.00020 0.00023 0.00016 0.00018 0.00022 0.00015 0.00017 0.00014 0.00012 0.00001 -0.00001 -0.00017 -0.00010 -0.00004 0.00002 0.00003 0.00002 0.00005 0.00004 0.00006 0.00001 -0.00001 -0.00005 0.00001 -0.00004 0.00002 -0.00003 -0.00007 -0.00001 -0.00002 0.00003 -0.00018 0.00002 0.00001 0.00014 -0.00012 -0.00009 -0.00001 0.00012 -0.00006 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00004 -0.00006 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00001 -0.00002 0.00006 0.00023 -0.00026 0.00006 0.00004 -0.00002 0.00011 -0.00016 -0.00004 0.00006 -0.00002 -0.00011 -0.00004 0.00001 0.00009 -0.00001 0.00001 -0.00003 -0.00007 0.00006 0.00005 0.00012 -0.00004 -0.00007 -0.00007 -0.00003 0.00000 0.00005 0.00006 -0.00001 0.00007 -0.00006 -0.00001 0.00005 -0.00002 -0.00003 0.00011 -0.00010 -0.00001 0.00005 -0.00003 -0.00002 0.00006 0.00007 -0.00013 -0.00004 -0.00007 0.00011 -0.00006 -0.00006 -0.00003 -0.00011 -0.00009 0.00238 0.00217 0.00221 0.00148 0.00126 0.00130 -0.00031 -0.00025 0.00063 0.00069 -0.00052 -0.00050 -0.00054 -0.00033 -0.00032 -0.00036 -0.00043 -0.00041 -0.00046 0.00055 0.00051 0.00036 0.00031 0.00053 0.00048 -0.00007 -0.00017 -0.00012 -0.00008 -0.00017 -0.00013 0.00002 -0.00007 -0.00003 0.00029 0.00024 0.00030 0.00034 0.00029 0.00035 0.00028 0.00023 0.00029 -0.00006 -0.00008 -0.00001 -0.00003 0.00000 0.00004 -0.00005 -0.00001 0.00005 0.00003 0.00007 0.00005 0.00008 0.00006 0.00004 0.00002 0.00004 -0.00003 0.00006 -0.00002 -0.00012 -0.00004 -0.00009 -0.00002 3.44667 2.82498 2.68258 2.38971 2.80333 2.60665 1.93511 2.94655 2.88753 2.08785 2.91762 2.09408 2.09031 2.90043 2.09131 2.09542 2.68634 2.67355 2.08431 2.09424 2.66599 2.67192 2.07097 2.65859 2.06524 2.66001 2.06579 2.10499 2.01117 2.13333 2.05103 2.09840 1.94644 1.91111 1.83613 1.99740 1.86817 1.89642 2.00889 1.88735 1.87493 1.92380 1.89434 1.86918 2.00278 1.91516 1.90219 1.90147 1.87976 1.85666 2.11633 2.10926 2.05584 1.96648 1.81375 1.89655 1.93339 1.94367 1.90490 2.11146 2.04612 2.12437 2.12597 2.07904 2.07800 2.06649 2.08679 2.12990 2.06492 2.11195 2.10625 2.07397 2.08057 2.12864 2.17611 2.14554 1.96153 -1.50143 2.68786 0.66111 1.16882 -2.02522 -1.75964 2.29479 0.25959 1.41311 -0.81565 -2.85084 0.03199 -3.10874 -3.14158 0.00087 -0.89314 -3.05251 1.21866 1.28828 -0.87109 -2.88310 -2.89263 1.23118 -0.78083 1.11722 -1.95936 -1.08272 2.12389 3.11395 0.03737 -1.05597 1.09143 3.11806 1.08401 -3.05179 -1.02515 3.12603 -1.00976 1.01687 1.12982 -3.12995 -1.00644 -1.02490 0.99851 3.12203 -3.03192 -1.00851 1.11500 0.02391 -3.06286 3.10242 0.01565 3.07279 -0.04882 -0.00599 -3.12760 -3.09964 0.04143 -0.01091 3.13017 -0.00796 -3.13697 3.11366 -0.01535 -3.14076 -0.00388 0.00137 3.13825 -3.13323 0.01309 -0.00418 -3.14104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000009 0.004677 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.818280e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 15 14 9 10 15 5 15 23 6 8 16 7 17 18 9 19 20 10 11 21 22 12 13 24 14 25 14 26 27 1.824 1.4949 1.4196 1.2645 1.4835 1.3794 1.024 1.5592 1.528 1.1048 1.544 1.1081 1.1062 1.5348 1.1067 1.1089 1.4215 1.4148 1.103 1.1082 1.4108 1.4139 1.0959 1.4069 1.0929 1.4076 1.0932 1.1139 -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 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 9 5 5 15 4 4 4 6 6 8 5 5 5 7 7 17 6 6 6 9 9 19 5 5 10 2 2 2 7 7 21 2 2 8 8 8 13 10 10 14 11 11 14 1 1 12 3 3 4 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 10 15 23 23 6 8 16 8 16 16 7 17 18 17 18 18 9 19 20 19 20 20 10 11 11 7 21 22 21 22 22 8 12 12 13 24 24 14 25 25 14 26 26 12 13 13 4 27 27 115.2326 122.2275 117.5023 120.2446 111.5194 109.4968 105.2033 114.4367 107.0474 108.6589 115.0973 108.1382 107.4317 110.2274 108.5368 107.0907 114.7513 109.73 108.9897 108.9504 107.6988 106.3758 121.25 120.8543 117.795 112.6752 103.922 108.6645 110.7724 111.3603 109.1435 120.9736 117.2376 121.7181 121.8063 119.1215 119.0625 118.3948 119.5702 122.035 118.3081 121.0073 120.6806 118.8264 119.2035 121.9695 124.6844 122.9341 112.3814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 15 15 15 23 23 23 5 5 23 23 4 4 4 8 8 8 16 16 16 4 4 6 6 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 11 11 5 5 10 10 2 2 8 8 8 8 24 24 10 10 25 25 11 11 26 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 9 10 10 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 21 22 8 12 6 8 16 6 8 16 3 27 3 27 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 9 19 20 9 19 20 9 19 20 2 21 22 2 21 22 2 21 22 2 12 2 12 13 24 13 24 14 25 14 25 14 26 14 26 1 13 1 13 1 12 1 -86.0224 154.0064 37.8803 66.9745 -116.0317 -100.9565 131.3572 14.7468 80.8807 -46.8057 -163.416 1.8506 -178.1034 -180.0357 0.0103 -51.1437 -174.8677 69.8551 73.8321 -49.8919 -165.1691 -165.7107 70.5654 -44.7118 63.9805 -112.2919 -62.0558 121.6718 178.3858 2.1134 -60.4982 62.5436 178.6588 62.1136 -174.8446 -58.7295 179.1072 -57.851 58.2642 64.7176 -179.3467 -57.6818 -58.7416 57.1941 178.8591 -173.7325 -57.7968 63.8681 1.3734 -175.4843 177.7561 0.8984 176.0576 -2.7998 -0.3402 -179.1976 -177.599 2.3723 -0.6291 179.3422 -0.4612 -179.7386 178.3968 -0.8806 -179.9544 -0.2203 0.075 179.8091 -179.5142 0.7526 -0.2343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.57619999999991 AuxInfo=1/0/N:7,6,13,11,9,12,15,14,8,5,10,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.3,14.1/rA:27ClOO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s2s7;s2s8;s8;s10;s11;s1s12s13;s3s4;s5;s6;s6;s7;s7;s9;s9;s4;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.038297 0.000000 8.034477 5.385116 0.000000 6.606983 3.163079 2.279747 0.000000 6.037137 2.984700 2.811354 1.485980 0.000000 6.856013 3.096181 3.780478 2.506610 1.544152 0.000000 7.090834 2.465217 4.746440 2.971848 2.593028 1.528813 0.000000 4.525314 2.457312 3.949316 2.430383 1.514402 2.552722 3.241757 0.000000 6.045585 1.456894 5.710990 3.638706 3.182959 2.550687 1.523497 3.093451 0.000000 3.983953 1.389069 5.055372 3.099091 2.564719 3.145307 3.179496 1.406985 2.406726 0.000000 3.990433 3.706125 4.330638 3.424035 2.517556 3.669650 4.583542 1.403372 4.398611 2.408226 0.000000 2.690114 2.352587 6.206933 4.360082 3.859023 4.487253 4.478686 2.459612 3.427593 1.403989 2.810961 0.000000 2.696023 4.174185 5.615999 4.590846 3.814477 4.861246 5.566337 2.441117 5.038063 2.789066 1.397154 2.441065 0.000000 1.725351 3.626077 6.410255 4.943465 4.312312 5.169034 5.500015 2.799990 4.624728 2.393676 2.405650 1.392219 1.397537 0.000000 7.594803 4.535689 1.220923 1.393332 2.512022 3.517132 4.140188 3.558122 4.991836 4.401883 4.220247 5.574485 5.422835 5.975760 0.000000 6.483371 4.086602 2.330989 2.120271 1.133260 2.166983 3.518780 2.170945 4.234260 3.477583 2.583288 4.630358 3.980125 4.794561 2.556746 0.000000 6.637394 3.476865 4.549516 3.444657 2.167564 1.108487 2.176304 2.720087 2.785412 3.304491 3.598853 4.470798 4.681062 5.022485 4.448180 2.540193 0.000000 7.888869 4.109578 3.515429 2.844266 2.164629 1.110865 2.159337 3.474230 3.489446 4.210438 4.453754 5.566475 5.743018 6.185696 3.469193 2.365972 1.769877 0.000000 7.536632 2.680225 4.442049 2.618811 2.832403 2.176027 1.109343 3.637200 2.165828 3.561415 5.011748 4.878262 6.023942 5.943639 3.651344 3.773261 3.097335 2.529349 0.000000 7.982361 3.403174 5.496724 3.955215 3.529295 2.165342 1.110306 4.246591 2.156393 4.176658 5.531273 5.404305 6.510979 6.435923 4.991096 4.305411 2.540379 2.422110 1.762992 0.000000 6.597966 1.983334 6.545842 4.403557 4.189459 3.519594 2.194746 4.101149 1.107824 3.215590 5.405254 4.020250 5.932240 5.334864 5.715956 5.268503 3.804613 4.334674 2.520758 2.503163 0.000000 5.729887 2.097698 6.248164 4.328482 3.522217 2.804909 2.200276 3.199327 1.102570 2.553596 4.303883 3.336451 4.814898 4.397448 5.681509 4.437322 2.584703 3.786519 3.106693 2.583446 1.809536 0.000000 6.421546 2.571176 3.200798 1.018172 2.137109 2.898456 2.843625 2.655402 3.238554 2.832232 3.803062 4.035039 4.768401 4.834345 2.122359 3.017162 3.843422 3.406010 2.307037 3.873037 3.820039 4.087567 0.000000 4.848413 4.608797 3.919273 3.632213 2.707955 3.904275 5.075487 2.162660 5.164014 3.403168 1.092987 3.903860 2.152642 3.394615 4.116081 2.291184 3.820652 4.459688 5.477377 5.962657 6.218269 5.076526 4.248990 0.000000 2.866717 2.553048 7.091520 5.093921 4.728853 5.182111 4.878250 3.440147 3.598260 2.166187 3.900320 1.089488 3.435874 2.177041 6.348669 5.597119 5.184838 6.277952 5.230629 5.723368 3.902180 3.527944 4.592625 4.993225 0.000000 2.846775 5.263178 6.177527 5.460605 4.681714 5.766231 6.586420 3.428200 6.104080 3.878536 2.165153 3.424703 1.089481 2.165733 6.132073 4.644154 5.518207 6.572952 7.053905 7.508722 7.008464 5.823256 5.721896 2.483761 4.334239 0.000000 8.127682 4.973173 2.050898 2.106909 3.472386 4.393489 4.737907 4.378562 5.532514 5.009573 5.073274 6.111632 6.159174 6.586303 1.101155 3.645657 5.393875 4.341182 4.032472 5.569243 6.099915 6.348268 2.406668 5.049481 6.775992 6.872544 0.000000 0.9078369 0.3272839 0.2666713 -9.97240 -9.96636 -9.96141 -9.95406 -9.92425 -9.92006 -9.91879 -9.91814 -9.91157 -9.90905 -9.19046 -7.01572 -7.00240 -7.00176 -0.98595 -0.96991 -0.84947 -0.83435 -0.77991 -0.74370 -0.70536 -0.69369 -0.64369 -0.61874 -0.57716 -0.56070 -0.53400 -0.52826 -0.49931 -0.47605 -0.46114 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 0.74381 1.22405 0.97429 1.01004 1.08674 0.92494 1.78376 1.80326 1.80202 0.22825 0.22702 0.22749 0.68859 0.93300 0.91305 0.53658 0.95222 0.95001 1.13226 0.85944 0.93703 0.90310 1.25761 1.06562 1.13427 0.40104 0.23091 0.36487 1.13245 0.85929 0.97118 0.84130 1.13589 1.10069 1.17119 0.39181 0.32257 0.31424 1.15922 0.83115 0.82870 0.70194 1.07118 1.05610 0.97221 0.30621 0.26615 0.16987 1.17432 0.81405 0.72130 0.70515 0.85748 0.94526 0.79934 0.05329 0.15831 0.04268 1.17428 0.81420 0.72475 0.63438 0.92673 0.85390 0.88660 0.22160 0.02343 0.14974 1.17426 0.81423 0.72577 0.61106 0.87358 0.88827 0.91600 0.09754 0.12940 0.17077 1.17431 0.81389 0.75284 0.37143 0.90375 0.88951 0.82799 -0.15165 -0.11779 0.13935 1.17442 0.81410 0.74934 0.60962 0.88679 0.84207 0.85880 0.08736 0.12953 0.17065 1.17439 0.81377 0.77006 0.31885 0.91456 0.81519 0.82870 -0.06835 0.06505 0.14593 1.17437 0.81399 0.75439 0.55463 0.92425 0.90109 0.79910 0.09874 0.16568 0.23744 1.17431 0.81397 0.74842 0.54497 0.91256 0.90524 0.82823 0.08258 0.11371 0.22453 1.17433 0.81407 0.75028 0.51556 0.92338 0.90213 0.81246 0.04333 0.12116 0.17445 1.17438 0.81395 0.75522 0.61215 0.79581 0.94178 0.86031 -0.06236 0.05070 0.19476 1.17452 0.81433 0.80013 0.35919 0.79500 0.79818 0.93672 0.14490 0.11744 0.13313 0.49857 0.21911 0.51148 0.27650 0.51172 0.25522 0.51040 0.27302 0.50959 0.27543 0.51501 0.26105 0.51660 0.27675 0.49304 0.17355 0.51575 0.23211 0.50923 0.20831 0.51378 0.22891 0.51549 0.30102 -0.2650 -3.4250 -0.4878 3.4697 -108.2435 -94.4817 -90.7194 11.4780 -4.3388 0.9612 -10.4286 3.3331 7.0955 11.4780 -4.3388 0.9612 -81.8870 -43.1960 2.6834 1.9845 -47.9849 10.5843 -45.3902 1.3659 -11.3172 -10.5288 -3822.4156 -1249.5086 -376.0711 10.7942 -86.5248 4.5373 -37.9212 -68.8677 -14.5525 -884.2023 -619.7662 -265.8421 -7.1791 -27.5595 -49.6734 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 0 213.57619999999991 AuxInfo=1/0/N:7,6,13,11,9,12,15,14,8,5,10,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.3,14.1/rA:27ClOO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s2s7;s2s8;s8;s10;s11;s1s12s13;s3s4;s5;s6;s6;s7;s7;s9;s9;s4;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.200877 0.000000 8.415230 5.388809 0.000000 6.761236 3.084107 2.342434 0.000000 6.177022 2.946320 2.898372 1.483522 0.000000 7.020801 3.133800 3.740632 2.515721 1.559185 0.000000 7.259822 2.521803 4.710755 3.007714 2.618591 1.543957 0.000000 4.651344 2.472440 4.123251 2.459457 1.528046 2.595614 3.302706 0.000000 6.192899 1.494903 5.700823 3.607457 3.179411 2.593035 1.534835 3.130503 0.000000 4.099424 1.419553 5.186060 3.092350 2.570884 3.216558 3.263083 1.421541 2.461531 0.000000 4.105828 3.741439 4.618531 3.503572 2.560067 3.701715 4.636178 1.414774 4.437256 2.428582 0.000000 2.789402 2.416338 6.384829 4.370729 3.874302 4.558716 4.562258 2.473842 3.492063 1.410800 2.823513 0.000000 2.795291 4.241762 5.933231 4.680412 3.869747 4.917432 5.639473 2.471736 5.098463 2.823437 1.413950 2.461221 0.000000 1.823992 3.700861 6.675846 5.001848 4.353465 5.238464 5.582159 2.827364 4.690843 2.420198 2.422437 1.406866 1.407596 0.000000 7.831807 4.439233 1.264507 1.379427 2.507247 3.449517 4.083773 3.620214 4.908413 4.416097 4.379074 5.625762 5.603421 6.106236 0.000000 6.612423 4.025993 2.415355 2.069102 1.104842 2.159113 3.517724 2.153104 4.221358 3.460488 2.612823 4.625303 4.024892 4.820180 2.527176 0.000000 6.802567 3.561883 4.525050 3.450097 2.175965 1.108149 2.189726 2.754906 2.876037 3.398537 3.599891 4.564091 4.715078 5.092281 4.391215 2.539443 0.000000 8.044520 4.117580 3.364421 2.818364 2.165169 1.106150 2.166395 3.500221 3.522570 4.260257 4.477927 5.621194 5.790575 6.243187 3.334752 2.355610 1.781022 0.000000 7.783036 2.757413 4.397997 2.708515 2.893645 2.182239 1.106670 3.758282 2.164174 3.694413 5.139753 5.020803 6.178188 6.100527 3.614387 3.786708 3.101148 2.484292 0.000000 8.080329 3.450978 5.465769 4.022258 3.555023 2.174297 1.108863 4.270778 2.149443 4.223692 5.531037 5.440362 6.519369 6.456080 4.967870 4.314574 2.506650 2.476685 1.773767 0.000000 6.781180 2.060270 6.506403 4.376458 4.184980 3.540996 2.184731 4.154104 1.102974 3.295698 5.463325 4.125794 6.020811 5.438159 5.619296 5.246161 3.870700 4.340083 2.492488 2.477907 0.000000 5.824102 2.126793 6.276462 4.305480 3.524748 2.857548 2.196117 3.212078 1.108219 2.578485 4.307088 3.361556 4.829539 4.416214 5.623867 4.448858 2.697104 3.852463 3.098569 2.529637 1.801776 0.000000 6.534654 2.499894 3.246629 1.024021 2.156966 2.983925 2.975863 2.681766 3.256098 2.816215 3.858333 4.023232 4.826365 4.862402 2.091514 2.977098 3.920462 3.458798 2.522341 4.039975 3.851905 4.100139 0.000000 4.964260 4.635126 4.247796 3.727914 2.755219 3.915915 5.113177 2.170644 5.193915 3.423857 1.095905 3.919267 2.169261 3.414473 4.310418 2.343007 3.783669 4.467338 5.589486 5.950509 6.261850 5.076824 4.317737 0.000000 2.943633 2.618822 7.238763 5.087350 4.738520 5.259137 4.965724 3.455538 3.666317 2.169434 3.916225 1.092863 3.458275 2.191969 6.370702 5.586648 5.295654 6.337995 5.368024 5.770308 4.022747 3.560128 4.562971 5.011964 0.000000 2.928832 5.334705 6.538918 5.567466 4.746344 5.818792 6.656168 3.462629 6.164689 3.916583 2.187865 3.449343 1.093160 2.178670 6.350398 4.707437 5.539761 6.619679 7.209331 7.507789 7.096744 5.836988 5.791527 2.509568 4.361369 0.000000 8.319234 4.822690 2.090775 2.076958 3.457187 4.337291 4.679859 4.410784 5.412158 4.976110 5.207625 6.111331 6.311911 6.676282 1.113907 3.614117 5.345851 4.235421 3.995257 5.562257 5.962939 6.254557 2.323912 5.230570 6.737427 7.070867 0.000000 0.9288545 0.3061401 0.2560280 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= 176 176 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6415 LenP2D= 21701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.53D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1090.44149095212 -1090.40354690150 0.037944050615 -1090.61470542059 -0.211158519090 -1090.61784011136 -0.003134690769 -1090.71535563966 -0.097515528295 -1090.71848574276 -0.003130103101 -1090.71911592032 -0.000630177556 -1090.71923110985 -0.000115189539 -1090.71923486924 -0.000003759384 -1090.71932433200 -0.000089462760 -1090.71932420539 0.000000126612 -1090.71932450808 -0.000000302692 -1090.71932466087 -0.000000152788 -1090.71932466685 -0.000000005981 -1090.71932466868 -0.000000001829 -1090.71932466872 -0.000000000044 -1090.71932466871 0.000000000009 -1090.71932467 17 1.087083287320e+03 -4.737399696536e+03 1.473064548694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04276385e-01 -1.34750988e+00 -1.91907940e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.045588610 0.003570131 0.007635918 -0.003001447 0.000015514 0.013122549 -0.024934101 0.046015879 -0.038766182 -0.005565571 0.003305431 0.000111613 -0.005520222 0.009264732 -0.004104601 -0.010477869 0.002051859 -0.009214125 -0.006725846 -0.008488619 -0.002681976 -0.004954871 0.004958565 -0.005494980 -0.005416944 -0.016864419 0.009176716 0.011774191 0.003872170 0.004873414 -0.001719543 0.004814461 -0.004146509 -0.004149270 0.000221553 -0.000409758 0.001883626 0.007756253 -0.003248531 -0.020797088 -0.000443623 -0.004949293 0.026712423 -0.042169967 0.021866671 0.004307426 -0.012278435 0.012913683 0.000753356 0.000022094 0.000385396 0.001757961 0.000148195 0.002115721 0.002076913 -0.000429026 -0.000673981 0.001850386 0.000412813 -0.000547425 -0.004012775 -0.002400093 -0.008169102 0.000143852 -0.001245590 -0.004077528 -0.000235179 -0.000789001 0.005996607 -0.001568480 0.000934674 -0.000517616 0.000126559 -0.001771467 0.001066033 0.002182047 0.002058571 -0.000391535 -0.000078144 -0.002542655 0.008128821 0.046015879 0.012107643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.73268797042 -1090.73270112050 -0.000013150086 -1090.73270101433 0.000000106175 -1090.73270117571 -0.000000161384 -1090.73270121336 -0.000000037645 -1090.73270121716 -0.000000003808 -1090.73270121724 -0.000000000073 -1090.73270121724 -0.000000000008 -1090.73270122 8 1.086379871552e+03 -4.705011233228e+03 1.457235894526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 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 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-0.00817 -0.00660 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 0.74383 1.22402 0.97462 1.01036 1.08837 0.92851 1.78227 1.80309 1.80214 0.22890 0.22737 0.22775 0.66267 0.92666 0.91135 0.57351 0.97020 0.96712 1.13233 0.85941 0.93964 0.91686 1.23900 1.06339 1.12342 0.40818 0.25385 0.37294 1.13254 0.85922 0.97407 0.86191 1.13219 1.06535 1.17407 0.39287 0.33996 0.34087 1.15921 0.83115 0.83016 0.69283 1.05207 1.07358 0.97498 0.26080 0.30507 0.16950 1.17432 0.81403 0.72274 0.70260 0.85537 0.95152 0.79688 0.05462 0.15499 0.03674 1.17430 0.81421 0.72515 0.63775 0.92715 0.84585 0.88428 0.21086 0.02902 0.15510 1.17428 0.81425 0.72581 0.61510 0.87137 0.88327 0.91408 0.10317 0.12190 0.17283 1.17436 0.81391 0.75242 0.39588 0.89788 0.87868 0.82310 -0.14697 -0.10433 0.12355 1.17447 0.81411 0.74820 0.62108 0.88871 0.83471 0.84373 0.09300 0.13086 0.15819 1.17444 0.81380 0.76785 0.34991 0.90155 0.80828 0.82244 -0.06752 0.07469 0.14504 1.17440 0.81402 0.75375 0.56715 0.91481 0.89100 0.80431 0.10025 0.17120 0.23760 1.17434 0.81400 0.74912 0.55586 0.90573 0.89764 0.83053 0.07568 0.11524 0.22232 1.17437 0.81410 0.75166 0.52858 0.91505 0.89422 0.81207 0.04486 0.12498 0.17177 1.17451 0.81397 0.75095 0.65275 0.75310 0.92301 0.85426 -0.04639 0.03593 0.17777 1.17456 0.81436 0.79766 0.36034 0.79644 0.77911 0.93008 0.14084 0.13067 0.13755 0.51021 0.20685 0.51158 0.27635 0.51258 0.24956 0.51140 0.26700 0.50976 0.27777 0.51587 0.25703 0.51395 0.27965 0.48850 0.16896 0.51384 0.23602 0.50703 0.21179 0.51098 0.23004 0.51124 0.31628 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 Cl O O N C C C C C C C C C C C H H H H H H H H H H H H -0.052735 -0.309017 -0.273046 -0.349365 -0.263802 -0.403664 -0.396063 0.391524 -0.307050 0.209509 -0.428467 -0.340458 -0.231663 -0.089865 -0.061614 0.282939 0.212077 0.237859 0.221609 0.212464 0.227096 0.206401 0.342545 0.250144 0.281177 0.258984 0.172481 0.00000 6.32607619e-02 -1.40211115e+00 -2.64830445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1608 -3.5638 -0.6731 3.6304 -113.8038 -93.5787 -90.7240 12.9344 -4.1666 0.3504 -14.4350 5.7901 8.6449 12.9344 -4.1666 0.3504 -74.0583 -42.9685 1.9919 0.8690 -56.3423 8.2884 -46.4050 1.5875 -13.8056 -10.7706 -4198.1431 -1186.1254 -392.8190 40.8079 -76.9319 -7.0352 -31.4338 -63.0464 -5.7249 -927.1186 -662.9180 -261.7834 -13.3027 -23.2879 -50.0375 0 -1090.7327012 8.136E-9 2.033E-5 -10.7320661,4.3048311,6.427235,9.6163909,-3.0977505,0.2604768 C01 [X(C11H12Cl1N1O2)] 0.0632608 -1.4021112 -0.2648304 @ -0.000020295 -0.000002982 -0.000007646 0.000020076 -0.000012451 -0.000005640 -0.000033649 0.000050586 -0.000057905 0.000015625 0.000021712 -0.000048387 0.000012478 0.000006037 0.000023850 -0.000018132 -0.000015133 -0.000014251 -0.000006307 0.000001687 -0.000008556 -0.000018336 -0.000007429 0.000005411 -0.000005621 0.000007524 0.000007282 -0.000009730 0.000000859 -0.000000847 0.000026227 -0.000002707 -0.000000365 -0.000003139 0.000022074 -0.000010604 -0.000027566 0.000002489 -0.000007100 0.000029225 -0.000011683 0.000015398 0.000050224 -0.000083553 0.000075842 0.000002465 -0.000001831 -0.000001186 -0.000001248 -0.000007655 0.000005294 0.000000091 0.000002964 0.000008039 0.000001977 0.000002045 0.000004073 0.000001779 0.000003397 0.000005281 0.000004099 0.000001347 0.000005445 0.000003972 -0.000000415 0.000003690 -0.000016093 0.000018845 0.000015200 -0.000001482 -0.000001414 -0.000004844 -0.000002937 -0.000005552 0.000002071 -0.000000069 0.000000427 -0.000004322 -0.000003636 0.000010814 -0.000005224 213.57619999999991 AuxInfo=1/0/N:7,6,13,11,9,12,15,14,8,5,10,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.3,14.1/rA:27ClOO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s2s7;s2s8;s8;s10;s11;s1s12s13;s3s4;s5;s6;s6;s7;s7;s9;s9;s4;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000216604 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57619999999991 0 1 AuxInfo=1/0/N:7,6,13,11,9,12,15,14,8,5,10,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.3,14.1/rA:27ClOO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s2s7;s2s8;s8;s10;s11;s1s12s13;s3s4;s5;s6;s6;s7;s7;s9;s9;s4;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23007.inp" -scrdir="/scratch/" chk=000216604-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 000216604 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000135 0.000051 0.115115 0.025479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.650843e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1070.6627579272 182 420 182 59 59 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 27 27 27 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 0 213.57619999999991 AuxInfo=1/0/N:7,6,13,11,9,12,15,14,8,5,10,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.3,14.1/rA:27ClOO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s2s7;s2s8;s8;s10;s11;s1s12s13;s3s4;s5;s6;s6;s7;s7;s9;s9;s4;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.200876 0.000000 8.415230 5.388809 0.000000 6.761236 3.084108 2.342433 0.000000 6.177022 2.946320 2.898372 1.483522 0.000000 7.020801 3.133800 3.740632 2.515721 1.559185 0.000000 7.259822 2.521803 4.710755 3.007714 2.618591 1.543957 0.000000 4.651344 2.472440 4.123251 2.459458 1.528046 2.595613 3.302706 0.000000 6.192899 1.494904 5.700823 3.607457 3.179411 2.593035 1.534835 3.130503 0.000000 4.099425 1.419552 5.186059 3.092351 2.570883 3.216558 3.263083 1.421541 2.461531 0.000000 4.105828 3.741439 4.618530 3.503572 2.560066 3.701714 4.636178 1.414774 4.437256 2.428582 0.000000 2.789402 2.416337 6.384829 4.370729 3.874302 4.558716 4.562258 2.473842 3.492063 1.410801 2.823514 0.000000 2.795291 4.241762 5.933231 4.680412 3.869747 4.917433 5.639473 2.471737 5.098464 2.823438 1.413950 2.461222 0.000000 1.823992 3.700861 6.675846 5.001849 4.353465 5.238464 5.582159 2.827365 4.690843 2.420199 2.422438 1.406867 1.407596 0.000000 7.831807 4.439233 1.264507 1.379426 2.507247 3.449516 4.083772 3.620214 4.908413 4.416097 4.379074 5.625763 5.603422 6.106236 0.000000 6.612423 4.025994 2.415355 2.069102 1.104843 2.159113 3.517725 2.153104 4.221358 3.460488 2.612823 4.625303 4.024892 4.820180 2.527176 0.000000 6.802566 3.561883 4.525050 3.450097 2.175965 1.108149 2.189726 2.754906 2.876037 3.398536 3.599890 4.564091 4.715078 5.092282 4.391216 2.539443 0.000000 8.044519 4.117580 3.364420 2.818364 2.165168 1.106150 2.166395 3.500220 3.522570 4.260256 4.477926 5.621193 5.790575 6.243186 3.334751 2.355610 1.781022 0.000000 7.783036 2.757413 4.397996 2.708515 2.893644 2.182238 1.106669 3.758282 2.164174 3.694412 5.139753 5.020803 6.178188 6.100527 3.614387 3.786707 3.101147 2.484291 0.000000 8.080329 3.450978 5.465768 4.022259 3.555023 2.174297 1.108863 4.270778 2.149443 4.223692 5.531038 5.440363 6.519370 6.456081 4.967870 4.314575 2.506651 2.476686 1.773767 0.000000 6.781180 2.060271 6.506403 4.376459 4.184980 3.540997 2.184732 4.154104 1.102974 3.295698 5.463325 4.125793 6.020812 5.438159 5.619296 5.246161 3.870700 4.340083 2.492488 2.477907 0.000000 5.824102 2.126793 6.276461 4.305481 3.524748 2.857548 2.196118 3.212078 1.108219 2.578485 4.307088 3.361556 4.829539 4.416214 5.623867 4.448858 2.697104 3.852464 3.098569 2.529637 1.801776 0.000000 6.534653 2.499894 3.246629 1.024021 2.156966 2.983925 2.975862 2.681766 3.256098 2.816215 3.858332 4.023232 4.826365 4.862401 2.091514 2.977098 3.920462 3.458797 2.522341 4.039976 3.851905 4.100139 0.000000 4.964260 4.635126 4.247796 3.727914 2.755219 3.915914 5.113176 2.170643 5.193914 3.423856 1.095904 3.919267 2.169261 3.414473 4.310418 2.343006 3.783669 4.467337 5.589485 5.950509 6.261849 5.076823 4.317736 0.000000 2.943633 2.618822 7.238763 5.087350 4.738519 5.259137 4.965724 3.455538 3.666317 2.169434 3.916226 1.092862 3.458276 2.191969 6.370703 5.586648 5.295654 6.337994 5.368024 5.770308 4.022747 3.560128 4.562971 5.011964 0.000000 2.928832 5.334704 6.538918 5.567466 4.746343 5.818791 6.656168 3.462629 6.164689 3.916583 2.187865 3.449343 1.093159 2.178670 6.350399 4.707437 5.539761 6.619678 7.209330 7.507789 7.096744 5.836988 5.791526 2.509568 4.361369 0.000000 8.319234 4.822690 2.090775 2.076958 3.457187 4.337291 4.679859 4.410785 5.412158 4.976110 5.207625 6.111332 6.311912 6.676283 1.113907 3.614117 5.345852 4.235421 3.995257 5.562257 5.962940 6.254558 2.323913 5.230570 6.737428 7.070867 0.000000 C11H12ClNO2 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 0 213.57619999999991 AuxInfo=1/0/N:7,6,13,11,9,12,15,14,8,5,10,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.3,14.1/rA:27ClOO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s2s7;s2s8;s8;s10;s11;s1s12s13;s3s4;s5;s6;s6;s7;s7;s9;s9;s4;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9288545 0.3061401 0.2560280 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= 7021 NPrTT= 35330 LenC2= 6415 LenP2D= 21701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.53D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1090.46775061799 -1089.73458743673 0.733163181263 -1090.35123302042 -0.616645583693 -1090.70697523889 -0.355742218465 -1090.71020071203 -0.003225473147 -1090.73126292975 -0.021062217720 -1090.73155298263 -0.000290052875 -1090.73233422154 -0.000781238909 -1090.73254228768 -0.000208066139 -1090.73257319309 -0.000030905411 -1090.73258532593 -0.000012132848 -1090.73272521272 -0.000139886783 -1090.73272509919 0.000000113527 -1090.73272539506 -0.000000295870 -1090.73272547848 -0.000000083423 -1090.73272552681 -0.000000048321 -1090.73272552935 -0.000000002549 -1090.73272552954 -0.000000000188 -1090.73272552951 0.000000000034 -1090.73272552952 -0.000000000013 -1090.73272553 20 1.086379684717e+03 -4.705010877037e+03 1.457235708864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741780. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.64D-15 1.19D-09 XBig12= 3.05D+02 7.57D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 6.53D+01 1.51D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 4.63D-01 1.19D-01. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 6.16D-04 2.15D-03. 57 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 7.53D-08 2.85D-05. 7 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 1.22D-11 2.62D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 2.39D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 390 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.390 -0.434 131.776 -3.499 -14.411 95.620 315.156 10.285 244.917 -15.690 -57.784 175.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1515.100S 2017-11-22T04:58:57.000+01:00 -100.70925 -18.79650 -18.73688 -14.03226 -9.99635 -9.98073 -9.97890 -9.96653 -9.95859 -9.93437 -9.92992 -9.92923 -9.92900 -9.91544 -9.91303 -9.18825 -7.01404 -7.00030 -6.99990 -0.97040 -0.94517 -0.85312 -0.81840 -0.77224 -0.74233 -0.70708 -0.69600 -0.64865 -0.61982 -0.57919 -0.56114 -0.53813 -0.53011 -0.49901 -0.47113 -0.45924 -0.44307 -0.42675 -0.42042 -0.41745 -0.40500 -0.39562 -0.37856 -0.36954 -0.36106 -0.35574 -0.34783 -0.34542 -0.32708 -0.32272 -0.30893 -0.30262 -0.28632 -0.27540 -0.25271 -0.23621 -0.22807 -0.21895 -0.20534 -0.06035 -0.05890 -0.02650 -0.02333 0.03521 0.05845 0.07591 0.08735 0.09676 0.10007 0.10428 0.11512 0.12320 0.13163 0.13503 0.13825 0.14954 0.15239 0.15667 0.16541 0.17696 0.18286 0.19109 0.21018 0.21535 0.22719 0.23377 0.25657 0.26109 0.26434 0.27318 0.28353 0.29068 0.29781 0.30979 0.31375 0.32265 0.32881 0.34155 0.34758 0.34991 0.36460 0.36771 0.38153 0.38195 0.39142 0.39988 0.40456 0.42022 0.42312 0.43065 0.45074 0.46169 0.47787 0.49371 0.50230 0.50805 0.53117 0.55804 0.57021 0.58735 0.60601 0.61225 0.61924 0.64830 0.65689 0.67908 0.68674 0.71801 0.72880 0.73784 0.76166 0.78521 0.79465 0.83469 0.84069 0.87243 0.87665 0.89902 0.91478 0.93875 0.95258 0.96193 0.97594 0.99176 1.00450 1.05310 1.06910 1.08583 1.10170 1.10281 1.11361 1.12079 1.13705 1.17475 1.19273 1.26351 1.28823 1.32899 1.39832 1.41211 1.44276 1.63699 1.75229 5.86932 5.90182 5.90442 8.80046 22.27888 22.39677 22.47663 22.50446 22.56292 22.57660 22.64276 22.65064 22.66213 22.68529 22.76847 31.45401 41.51642 41.55194 217.70206 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 Cl O O N C C C C C C C C C C C H H H H H H H H H H H H -0.052714 -0.309022 -0.273046 -0.349315 -0.264022 -0.403540 -0.396117 0.391389 -0.307000 0.209481 -0.428363 -0.340429 -0.231603 -0.089900 -0.061591 0.282980 0.212076 0.237845 0.221623 0.212470 0.227095 0.206389 0.342555 0.250133 0.281188 0.258975 0.172464 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 Cl O O N C C C C C C C C C C C -0.052714 -0.309022 -0.273046 -0.006760 0.018958 0.046381 0.037976 0.391389 0.126483 0.209481 -0.178230 -0.059241 0.027372 -0.089900 0.110873 0.00000 -5.19302510e-02 1.40850541e+00 2.31600133e-01 1.88390236e+02 -4.34436343e-01 1.31776195e+02 -3.49934891e+00 -1.44109498e+01 9.56198635e+01 0.0023 0.0029 0.0033 3.7447 7.6390 11.9397 26.7440 58.9390 65.9749 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6578 58.8964 65.9577 134.7364 165.1013 175.9850 198.6912 209.6062 247.4899 304.9211 309.8034 318.8684 393.2996 396.9204 433.0965 478.9280 483.5254 547.4352 583.2676 603.4742 640.8852 660.6527 694.0085 748.4543 768.5647 803.9198 822.7096 833.5352 868.5437 886.8740 923.9729 947.4709 954.8685 958.5965 965.3394 1025.0921 1062.8404 1094.7480 1106.2845 1116.9064 1167.6511 1176.1229 1202.6975 1211.5938 1221.2902 1244.5306 1267.1879 1304.4891 1313.3188 1347.5907 1360.7696 1363.0968 1366.6375 1380.4713 1400.7673 1454.5605 1456.2821 1459.6470 1465.0992 1474.6239 1577.7341 1596.8051 1629.7726 2939.2059 2982.4844 2987.2864 2990.7812 3035.3012 3041.7591 3054.6522 3082.0749 3137.9984 3176.6628 3180.2666 3522.1687 9.7848 4.8313 6.1302 3.1226 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