Gaussian 09 GINC-KIMIK2025 CBGUSER 000236732 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 265.60769999999985 0 1 AuxInfo=1/0/N:9,7,6,13,14,15,16,17,19,8,10,11,18,12,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37ClOO1O1NCCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;;s5;s2s3s10;s10;s10;s11s13;s11s14;;s4s5s17;s1s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s5;s17;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26516.inp" -scrdir="/scratch/" chk=000236732.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 000236732 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 35 16 16 16 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 17 17 17 19 19 19 8 12 12 18 11 18 33 7 8 20 21 9 22 23 24 25 26 27 28 12 13 14 15 16 15 29 16 30 31 32 18 19 34 35 36 37 1.7909 1.4618 1.381 1.2112 1.2119 1.4282 1.4169 1.0236 1.5332 1.5251 1.1105 1.1077 1.5266 1.1086 1.1079 1.1043 1.1043 1.0967 1.096 1.0959 1.4764 1.406 1.4047 1.4067 1.4143 1.3918 1.0957 1.3911 1.0948 1.0965 1.0871 1.5184 1.523 1.1132 1.1131 1.1084 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 11 11 18 7 7 7 8 8 20 6 6 6 9 9 22 2 2 2 6 6 24 7 7 7 26 26 27 12 12 13 5 5 15 2 2 3 10 10 15 10 10 16 11 11 13 11 11 14 18 18 18 19 19 34 4 4 5 1 1 1 17 17 36 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 17 17 17 18 18 18 19 19 19 19 19 19 12 18 33 33 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 13 14 14 15 16 16 3 10 10 15 29 29 16 30 30 13 31 31 14 32 32 19 34 35 34 35 35 5 17 17 17 36 37 36 37 37 117.6624 126.0808 115.4248 118.4944 111.1291 110.253 110.5099 109.4687 109.8191 105.5077 111.4689 109.8437 110.054 109.5913 109.6702 106.0676 109.0752 108.9689 101.0395 112.7237 113.4582 110.8565 111.5757 111.7163 111.1892 107.3167 107.3518 107.4566 118.3894 121.7029 119.9077 122.5691 116.9904 120.4405 121.3152 110.4809 128.2022 120.4532 119.3658 120.181 120.2765 119.4012 120.3222 119.4293 120.5982 119.9725 119.4928 120.9433 119.5639 110.1208 110.6716 110.6857 109.9458 109.9435 105.3779 122.7012 123.9999 113.2989 108.2965 108.1766 108.1745 112.0786 112.0793 107.8979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 12 12 12 8 8 18 18 33 33 11 11 33 33 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 13 13 14 14 12 12 14 14 12 12 13 13 5 5 16 16 5 5 15 15 10 10 29 29 10 10 30 30 19 19 34 34 35 35 18 18 18 34 34 34 35 35 35 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 17 17 17 17 17 17 17 17 17 8 8 8 12 12 11 11 11 11 18 18 18 18 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 19 19 19 19 19 19 19 19 19 6 24 25 3 10 15 16 15 16 4 17 4 17 9 22 23 9 22 23 9 22 23 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 26 27 28 2 3 2 3 15 29 15 29 16 30 16 30 13 31 13 31 14 32 14 32 11 31 11 31 11 32 11 32 4 5 4 5 4 5 1 36 37 1 36 37 1 36 37 81.4081 -42.0316 -158.8157 1.3404 -179.0988 -0.0723 179.9267 179.9163 -0.0846 -0.0213 179.9871 179.9904 -0.0012 179.5833 57.9162 -58.5051 58.0191 -63.6479 179.9307 -58.2318 -179.8989 63.6798 169.8891 -68.9327 58.1166 -68.0897 53.0885 -179.8622 47.3042 168.4824 -64.4683 -59.981 60.1533 -179.7998 61.8323 -178.0335 -57.9865 177.8858 -61.98 58.0669 -178.674 0.8485 1.3582 -179.1194 -179.9774 0.0196 -0.0089 179.988 179.9765 -0.0268 0.0091 -179.9941 -179.9871 0.0071 0.0139 -179.9919 179.9873 -0.0058 -0.0137 179.9933 -0.0025 -179.9968 -179.9994 0.0063 0.0021 179.9953 -179.9946 -0.0014 0.0714 -179.9371 -121.7001 58.2914 121.8493 -58.1591 -179.9477 -60.6941 60.8008 -57.7461 61.5075 -176.9976 57.8346 177.0883 -61.4168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 222 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 9120 LenP2D= 28642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.39D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00389 0.00412 0.00461 0.00493 0.00840 0.01061 0.01313 0.01386 0.01467 0.01714 0.01783 0.01943 0.01964 0.02041 0.02047 0.02086 0.02108 0.02127 0.02132 0.03043 0.03563 0.03658 0.04343 0.04592 0.04663 0.04848 0.05057 0.05301 0.05513 0.05561 0.05621 0.05830 0.06020 0.08097 0.08288 0.09025 0.11697 0.12024 0.12164 0.12721 0.13703 0.14701 0.15325 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16008 0.16100 0.18723 0.19213 0.21925 0.21950 0.22003 0.22182 0.22769 0.22953 0.23204 0.23637 0.24501 0.24962 0.25000 0.25015 0.25148 0.27888 0.29264 0.29844 0.29903 0.30416 0.30847 0.32121 0.32285 0.32382 0.32675 0.32748 0.32768 0.32808 0.32845 0.33154 0.33215 0.33575 0.33956 0.34071 0.34130 0.34157 0.34173 0.34309 0.35135 0.36175 0.38417 0.40607 0.41358 0.41872 0.43742 0.43862 0.44695 0.45642 0.47057 0.49404 0.52490 0.75674 0.98833 RFO step: Lambda=-5.91697184D-07. 1 2 3 0.00157343 0.00000264 0.00000000 0.00000127 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.56854 2.82106 2.64743 2.37630 2.39100 2.68713 2.63999 1.93472 2.92416 2.90007 2.09026 2.09294 2.91760 2.09530 2.09623 2.08827 2.08456 2.08989 2.09034 2.08860 2.81238 2.68032 2.68255 2.68802 2.69029 2.65754 2.06917 2.65275 2.06539 2.06117 2.07440 2.90704 2.89188 2.09265 2.09272 2.07456 2.07457 2.02852 2.25122 2.00960 2.02236 1.94704 1.91346 1.91451 1.90496 1.90706 1.87537 1.96027 1.90972 1.91138 1.90970 1.91117 1.85883 1.94131 1.89615 1.81107 1.93671 1.94961 1.92470 1.93608 1.93815 1.94305 1.87965 1.88215 1.88219 2.06896 2.13460 2.07962 2.14889 2.04471 2.08959 2.14643 1.95282 2.18390 2.11767 2.06611 2.09940 2.09598 2.08193 2.10527 2.08043 2.08652 2.11624 2.10308 2.09183 2.08828 1.93034 1.91962 1.91928 1.91378 1.91455 1.86517 2.16614 2.13776 1.97927 1.89996 1.85308 1.85357 1.96445 1.96471 1.92111 1.50308 -0.63358 -2.68149 0.02016 -3.12924 -0.00126 3.14068 3.14107 -0.00018 -0.00255 -3.13860 3.13830 0.00225 3.14115 1.01677 -1.01463 1.02895 -1.09544 -3.12683 -1.02646 3.13234 1.10094 3.06478 -1.10536 1.05015 -1.10125 1.01180 -3.11587 0.94488 3.05793 -1.06974 -1.04704 1.04260 3.14010 1.07735 -3.11619 -1.01869 3.10862 -1.08492 1.01258 -3.13547 -0.00189 0.00640 3.13999 3.14092 -0.00004 -0.00095 3.14128 -3.14054 -0.00014 0.00134 -3.14145 -3.14067 0.00037 0.00057 -3.14157 3.14109 -0.00048 -0.00017 3.14145 0.00000 -3.14104 3.14094 -0.00009 -0.00079 3.14077 -3.14117 0.00040 -0.00060 3.13555 -2.11708 1.01907 2.11662 -1.03041 -3.13890 -1.08943 1.09404 -1.01896 1.03051 -3.06920 1.02427 3.07375 -1.02597 0.00005 0.00004 0.00004 0.00012 0.00008 -0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00010 -0.00010 0.00012 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 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 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00009 -0.00010 0.00010 -0.00011 0.00009 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00018 -0.00002 0.00005 0.00003 0.00012 -0.00002 -0.00004 0.00003 0.00011 0.00000 -0.00006 -0.00007 0.00006 -0.00003 -0.00004 -0.00005 0.00004 -0.00009 -0.00010 -0.00008 -0.00027 -0.00006 -0.00003 -0.00001 -0.00006 -0.00010 -0.00001 -0.00007 -0.00002 0.00003 -0.00006 0.00009 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00016 0.00012 -0.00004 -0.00008 -0.00023 0.00002 -0.00002 0.00010 0.00007 0.00008 0.00004 0.00002 0.00000 -0.00005 -0.00003 0.00002 0.00007 -0.00007 -0.00029 0.00010 0.00005 0.00011 -0.00005 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00013 -0.00012 -0.00001 0.00000 0.00003 -0.00003 -0.00031 0.00015 0.00017 -0.00001 -0.00005 0.00005 0.00002 -0.00002 0.00000 0.00003 -0.00008 0.00005 0.00000 -0.00007 0.00007 -0.00002 -0.00016 0.00011 -0.00002 -0.00002 0.00012 -0.00005 -0.00026 0.00031 -0.00001 0.00012 0.00009 -0.00008 -0.00006 -0.00004 0.00000 -0.00013 -0.00007 -0.00006 0.00032 0.00040 0.00035 -0.00002 -0.00007 0.00237 -0.00253 0.00279 -0.00210 -0.00046 -0.00044 -0.00047 -0.00044 -0.00042 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0.00018 0.00010 -0.00016 -0.00024 0.00266 -0.00278 0.00300 -0.00244 0.00014 0.00013 0.00009 0.00021 0.00020 0.00017 0.00012 0.00011 0.00007 0.00038 0.00047 0.00032 0.00033 0.00042 0.00027 0.00041 0.00050 0.00035 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00044 0.00009 -0.00044 0.00009 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00008 0.00001 0.00000 0.00009 0.00009 0.00007 0.00001 0.00000 -0.00001 -0.00010 0.00002 -0.00007 -0.00002 -0.00001 -0.00002 -0.00001 -0.00326 0.00208 -0.00315 0.00219 -0.00328 0.00206 0.00010 -0.00020 0.00035 -0.00007 -0.00037 0.00018 0.00008 -0.00021 0.00034 3.56889 2.82119 2.64745 2.37641 2.39110 2.68706 2.63987 1.93472 2.92414 2.90007 2.09026 2.09297 2.91760 2.09531 2.09623 2.08827 2.08455 2.08990 2.09036 2.08861 2.81239 2.68030 2.68253 2.68803 2.69026 2.65753 2.06917 2.65272 2.06541 2.06116 2.07442 2.90706 2.89177 2.09263 2.09272 2.07454 2.07455 2.02859 2.25120 2.00968 2.02231 1.94703 1.91345 1.91450 1.90491 1.90706 1.87546 1.96023 1.90975 1.91139 1.90972 1.91115 1.85884 1.94126 1.89625 1.81119 1.93670 1.94953 1.92464 1.93608 1.93813 1.94302 1.87966 1.88217 1.88222 2.06896 2.13456 2.07966 2.14884 2.04474 2.08961 2.14651 1.95285 2.18380 2.11766 2.06611 2.09941 2.09594 2.08197 2.10527 2.08040 2.08650 2.11628 2.10309 2.09182 2.08827 1.93029 1.91952 1.91932 1.91378 1.91454 1.86530 2.16613 2.13774 1.97932 1.89982 1.85286 1.85338 1.96457 1.96484 1.92136 1.50353 -0.63314 -2.68109 0.01976 -3.12913 -0.00108 3.14078 3.14091 -0.00042 0.00010 -3.14139 3.14130 -0.00019 3.14129 1.01690 -1.01453 1.02916 -1.09523 -3.12667 -1.02635 3.13245 1.10101 3.06516 -1.10489 1.05048 -1.10092 1.01222 -3.11560 0.94529 3.05843 -1.06939 -1.04709 1.04254 3.14004 1.07732 -3.11623 -1.01874 3.10860 -1.08496 1.01254 -3.13591 -0.00180 0.00597 3.14008 3.14091 -0.00006 -0.00096 3.14126 -3.14052 -0.00012 0.00136 -3.14143 -3.14075 0.00038 0.00057 -3.14149 3.14117 -0.00040 -0.00016 3.14145 -0.00001 -3.14113 3.14096 -0.00017 -0.00081 3.14076 -3.14119 0.00038 -0.00386 3.13763 -2.12024 1.02126 2.11334 -1.02835 -3.13880 -1.08963 1.09440 -1.01903 1.03014 -3.06902 1.02435 3.07353 -1.02563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000028 0.008433 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.442922e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 17 17 17 19 19 19 8 12 12 18 11 18 33 7 8 20 21 9 22 23 24 25 26 27 28 12 13 14 15 16 15 29 16 30 31 32 18 19 34 35 36 37 1.8884 1.4928 1.401 1.2575 1.2653 1.422 1.397 1.0238 1.5474 1.5347 1.1061 1.1075 1.5439 1.1088 1.1093 1.1051 1.1031 1.1059 1.1062 1.1052 1.4882 1.4184 1.4195 1.4224 1.4236 1.4063 1.095 1.4038 1.093 1.0907 1.0977 1.5383 1.5303 1.1074 1.1074 1.0978 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 11 11 18 7 7 7 8 8 20 6 6 6 9 9 22 2 2 2 6 6 24 7 7 7 26 26 27 12 12 13 5 5 15 2 2 3 10 10 15 10 10 16 11 11 13 11 11 14 18 18 18 19 19 34 4 4 5 1 1 1 17 17 36 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 17 17 17 18 18 18 19 19 19 19 19 19 12 18 33 33 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 13 14 14 15 16 16 3 10 10 15 29 29 16 30 30 13 31 31 14 32 32 19 34 35 34 35 35 5 17 17 17 36 37 36 37 37 116.2258 128.9855 115.1417 115.8728 111.5572 109.6334 109.6935 109.1459 109.2665 107.451 112.3154 109.419 109.5137 109.418 109.5018 106.5029 111.2291 108.6412 103.7668 110.9652 111.7045 110.2771 110.9293 111.048 111.3284 107.6959 107.8391 107.8415 118.5429 122.3035 119.1536 123.1221 117.1533 119.7246 122.9814 111.8884 125.1285 121.3335 118.3797 120.2869 120.0907 119.2861 120.6232 119.1999 119.5485 121.2515 120.4977 119.8528 119.6495 110.6004 109.9863 109.9666 109.6518 109.6958 106.8662 124.1107 122.4846 113.4039 108.8599 106.1738 106.2019 112.5545 112.5695 110.0712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 12 12 12 8 8 18 18 33 33 11 11 33 33 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 13 13 14 14 12 12 14 14 12 12 13 13 5 5 16 16 5 5 15 15 10 10 29 29 10 10 30 30 19 19 34 34 35 35 18 18 18 34 34 34 35 35 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 17 17 17 17 17 17 17 17 8 8 8 12 12 11 11 11 11 18 18 18 18 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 19 19 19 19 19 19 19 19 6 24 25 3 10 15 16 15 16 4 17 4 17 9 22 23 9 22 23 9 22 23 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 26 27 28 2 3 2 3 15 29 15 29 16 30 16 30 13 31 13 31 14 32 14 32 11 31 11 31 11 32 11 32 4 5 4 5 4 5 1 36 37 1 36 37 1 36 86.12 -36.3014 -153.6381 1.1552 -179.2921 -0.0719 179.9478 179.97 -0.0103 -0.1464 -179.8287 179.8115 0.1291 179.9749 58.2566 -58.1338 58.9544 -62.7639 -179.1543 -58.8121 179.4697 63.0792 175.5987 -63.3326 60.1694 -63.0971 57.9716 -178.5264 54.1376 175.2063 -61.2917 -59.991 59.7367 179.9144 61.7278 -178.5445 -58.3668 178.1109 -62.1614 58.0163 -179.6494 -0.1081 0.367 179.9082 179.9613 -0.0021 -0.0546 179.982 -179.9395 -0.0083 0.077 -179.9918 -179.9473 0.0213 0.0325 -179.999 179.9711 -0.0273 -0.0099 179.9917 -0.0001 -179.9681 179.9626 -0.0054 -0.0454 179.953 -179.9757 0.0227 -0.0342 179.654 -121.2999 58.3883 121.2736 -59.0382 -179.8457 -62.4195 62.6841 -58.3823 59.044 -175.8524 58.6864 176.1127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.60769999999985 AuxInfo=1/0/N:9,7,6,13,14,15,16,17,19,8,10,11,18,12,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37ClOO1O1NCCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;;s5;s2s3s10;s10;s10;s11s13;s11s14;;s4s5s17;s1s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s5;s17;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.460068 0.000000 11.372017 2.261151 0.000000 4.525068 7.546099 7.022379 0.000000 5.142865 6.328562 6.509009 2.309056 0.000000 13.447440 2.433099 3.193041 9.440374 8.378201 0.000000 14.977299 3.791384 4.448309 10.959585 9.897135 1.533191 0.000000 12.910791 1.461796 2.701844 8.922324 7.785404 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0.51471 0.29039 0.51120 0.26264 0.51597 0.26804 0.51415 0.26665 0.51470 0.27142 0.51522 0.26451 0.51052 0.22065 0.51088 0.21441 0.50264 0.18607 0.51937 0.24977 0.49673 0.19333 0.50324 0.23890 0.50325 0.23890 0.50577 0.21401 0.50579 0.21404 0.8541 2.9873 3.0383 4.3457 -126.4879 -120.1461 -118.2081 0.9956 -1.7618 1.4114 -4.8739 1.4679 3.4059 0.9956 -1.7618 1.4114 406.5374 -50.0733 20.3999 25.9923 -18.2885 44.2153 30.7827 -10.2208 13.9005 -9.5756 -18377.2241 -602.5644 -533.9714 351.5467 46.5570 94.1543 -45.3124 7.6177 -35.1910 -2907.8868 -2842.2426 -184.5445 -30.1910 6.1290 14.7938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.60769999999985 AuxInfo=1/0/N:9,7,6,13,14,15,16,17,19,8,10,11,18,12,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37ClOO1O1NCCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;;s5;s2s3s10;s10;s10;s11s13;s11s14;;s4s5s17;s1s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s5;s17;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.659953 0.000000 11.565684 2.337087 0.000000 4.654020 7.746685 7.151879 0.000000 5.242495 6.418240 6.538607 2.352672 0.000000 13.737803 2.498572 3.348569 9.722408 8.551052 0.000000 15.278550 3.871761 4.516366 11.216922 10.083550 1.547398 0.000000 13.137566 1.492841 2.759986 9.131488 7.898995 1.534653 2.548467 0.000000 16.022837 5.064851 5.535689 11.997089 10.924175 2.567572 1.543926 3.928236 0.000000 9.443504 2.394186 2.439231 5.363863 4.258378 4.507865 5.984149 3.773533 6.973890 0.000000 6.626870 5.046841 5.130988 3.001719 1.421966 7.184275 8.708176 6.514977 9.584960 2.837996 0.000000 10.919019 1.400962 1.257485 6.731598 5.746429 3.240176 4.629543 2.457580 5.706964 1.488246 4.325534 0.000000 8.672704 3.702487 2.897712 4.285110 3.765024 5.589058 7.026015 4.951267 7.928916 1.418363 2.439850 2.498769 0.000000 8.954824 2.770956 3.713317 5.399981 3.725716 5.017352 6.514760 4.262943 7.497637 1.419545 2.454750 2.547151 2.447153 0.000000 7.267710 4.856621 4.303691 2.926914 2.501158 6.844054 8.324590 6.212121 9.186535 2.462515 1.422440 3.804863 1.406311 2.841466 0.000000 7.601503 4.174722 4.883766 4.400788 2.428264 6.374997 7.888409 5.666651 8.808549 2.446197 1.423639 3.825175 2.814420 1.403776 2.461349 0.000000 2.788582 8.871413 8.848852 2.461319 2.454678 10.971297 12.508993 10.349376 13.295732 6.668618 3.842017 8.150025 5.977885 6.174023 4.589320 4.838118 0.000000 4.196015 7.574872 7.370591 1.265261 1.397021 9.650100 11.176787 9.027751 11.980124 5.284075 2.544245 6.744514 4.481149 4.986637 3.079926 3.773705 1.538340 0.000000 1.888388 10.097475 9.811464 2.780400 3.780808 12.147192 13.676595 11.550022 14.432247 7.799553 5.059581 9.249138 6.914290 7.482936 5.510131 6.208770 1.530318 2.522888 0.000000 13.398046 2.766980 2.855519 9.244489 8.295067 1.106120 2.183608 2.166136 2.804832 4.267469 6.923074 3.017540 5.134167 5.005048 6.415106 6.303731 10.662368 9.288963 11.748672 0.000000 13.503431 2.698446 4.009059 9.713975 8.364546 1.107537 2.185438 2.168746 2.805209 4.619655 7.066646 3.608817 5.788996 4.853769 6.914014 6.139525 10.760459 9.524849 11.996627 1.784633 0.000000 15.597220 4.183485 4.370595 11.379230 10.408150 2.182824 1.108786 2.776725 2.179764 6.190890 9.001072 4.739159 7.115301 6.897870 8.477064 8.287600 12.827081 11.437481 13.934109 2.532837 3.098765 0.000000 15.690236 4.139020 5.195581 11.764702 10.465725 2.184414 1.109276 2.777420 2.181212 6.439222 9.113661 5.135233 7.601140 6.791006 8.861126 8.165889 12.910983 11.631549 14.145616 3.098243 2.538247 1.777264 0.000000 13.423791 2.122344 2.430157 9.242494 8.228765 2.188585 2.836548 1.105063 4.264163 4.011354 6.820309 2.575225 4.989318 4.757864 6.328020 6.137742 10.649430 9.264207 11.768596 2.504010 3.094734 2.611341 3.177684 0.000000 13.569886 2.056494 3.751238 9.755796 8.337931 2.196386 2.821364 1.103102 4.258674 4.422374 7.005355 3.283026 5.702521 4.631820 6.875551 6.003507 10.787904 9.542241 12.058503 3.098110 2.537943 3.145514 2.595092 1.811881 0.000000 15.778509 5.245924 5.294544 11.658809 10.771650 2.832048 2.196961 4.253399 1.105922 6.867269 9.437516 5.628597 7.660834 7.535576 8.917711 8.803549 13.088356 11.737555 14.144414 2.617460 3.168879 2.542101 3.106803 4.470382 4.820425 0.000000 15.867267 5.209542 5.995952 12.033948 10.824451 2.831964 2.198644 4.254426 1.106162 7.090982 9.542614 5.966188 8.113909 7.435138 9.282604 8.685841 13.167580 11.924408 14.350326 3.167584 2.617063 3.106928 2.548345 4.826304 4.480575 1.786157 0.000000 17.111198 6.001524 6.429338 13.054495 11.994100 3.532031 2.201488 4.744025 1.105239 7.988956 10.643968 6.671187 8.941350 8.524420 10.225716 9.855233 14.376770 13.052345 15.512356 3.820277 3.820304 2.526116 2.525437 4.960775 4.946719 1.787040 1.787261 0.000000 9.307763 4.045509 2.557590 4.738098 4.668267 5.621424 6.950806 5.059762 7.814818 2.164960 3.437943 2.672153 1.094958 3.431072 2.174817 3.909186 6.711231 5.178172 7.482530 5.021136 5.992301 6.895983 7.630889 4.895583 5.929239 7.438685 8.125764 8.783362 0.000000 9.755692 2.408386 4.022212 6.436429 4.601646 4.586782 6.023306 3.811748 7.037944 2.174296 3.448968 2.766338 3.435321 1.092958 3.934375 2.174449 7.006050 5.928827 8.382440 4.801005 4.295674 6.510733 6.150509 4.487006 3.967302 7.224102 6.897637 8.033090 4.327545 0.000000 6.814194 5.834828 4.972331 2.213675 2.748020 7.717303 9.167300 7.128330 9.982687 3.455327 2.177906 4.679685 2.181500 3.932130 1.090722 3.447282 4.323165 2.792327 4.969000 7.193058 7.841377 9.253829 9.766373 7.150567 7.846125 9.628486 10.121622 11.012670 2.524427 5.025062 0.000000 7.433969 4.814613 5.846219 4.903629 2.637665 6.972312 8.458805 6.275141 9.361727 3.439469 2.188050 4.711986 3.912147 2.167995 3.455713 1.097728 4.783785 4.031191 6.262622 7.018437 6.605284 8.946212 8.629236 6.852699 6.459200 9.441847 9.137866 10.398870 5.006902 2.503592 4.353512 0.000000 5.159296 6.699510 7.139039 3.224215 1.023811 8.852613 10.381631 8.192221 11.224146 4.751820 2.075383 6.221529 4.515229 3.930735 3.380152 2.529594 2.503374 2.061101 4.004946 8.699985 8.563760 10.784099 10.677307 8.620820 8.519550 11.150661 11.043769 12.292469 5.497148 4.623853 3.752565 2.287576 0.000000 2.939892 8.997177 9.140982 3.180786 2.727197 10.990185 12.536858 10.478350 13.236552 6.893433 4.097262 8.371467 6.330700 6.272402 4.991687 4.912019 1.107385 2.181126 2.169794 10.697415 10.674335 12.942355 12.926311 10.880316 10.898518 13.039897 13.020014 14.330140 7.126365 7.022082 4.852022 4.710937 2.516065 0.000000 2.943445 9.001856 9.144762 3.180447 2.731645 11.226979 12.750200 10.485744 13.627628 6.898817 4.102473 8.376650 6.334499 6.279473 4.994920 4.919285 1.107419 2.180899 2.170384 11.013125 11.016402 13.065461 13.070420 10.787459 10.827205 13.499172 13.501035 14.693111 7.129047 7.029867 4.853087 4.719425 2.522592 1.778846 0.000000 2.434362 10.239553 9.809745 2.782082 4.121824 12.142107 13.666592 11.663799 14.326436 7.911622 5.283335 9.324625 6.942546 7.707984 5.568558 6.499325 2.199051 2.821858 1.097809 11.659496 11.991043 13.925448 14.206066 11.879477 12.250298 13.964418 14.241708 15.411714 7.423424 8.645278 4.927986 6.648317 4.470664 2.535323 3.102918 0.000000 2.434766 10.246833 9.817058 2.785501 4.126966 12.362541 13.868110 11.673759 14.695925 7.919659 5.290211 9.332772 6.949715 7.716517 5.575056 6.507237 2.199239 2.824201 1.097814 11.956530 12.302993 14.044759 14.341975 11.796980 12.189197 14.402512 14.690827 15.756956 7.429995 8.654145 4.932985 6.656110 4.475639 3.102499 2.534618 1.799331 0.000000 1.5101478 0.0731633 0.0720206 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= 210 210 211 211 211 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 9012 LenP2D= 28268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.80D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 210 210 210 210 210 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1283.24423396950 -1283.16331563941 0.080918330087 -1283.49584940864 -0.332533769228 -1283.50077303705 -0.004923628409 -1283.61726975071 -0.116496713668 -1283.65404027761 -0.036770526898 -1283.65558251319 -0.001542235581 -1283.65597188163 -0.000389368434 -1283.65600991999 -0.000038038366 -1283.65605753137 -0.000047611376 -1283.65605577460 0.000001756766 -1283.65605804738 -0.000002272782 -1283.65605802205 0.000000025338 -1283.65605806578 -0.000000043734 -1283.65605806915 -0.000000003372 -1283.65605806932 -0.000000000166 -1283.65605806932 0.000000000002 -1283.65605806931 0.000000000005 -1283.65605807 18 1.279212027517e+03 -5.817731985488e+03 1.853502589617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36030540e-01 1.17529851e+00 1.19537704e+00 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 17 8 8 8 7 6 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 1 1 -0.032916512 0.012807802 0.008557688 -0.009139055 0.010786694 0.015804610 0.020141022 -0.047085972 -0.049334651 0.001267068 -0.049943454 -0.055256259 0.001217922 -0.004676458 -0.004945937 0.001273806 -0.001542478 -0.003782463 0.001876264 -0.001865781 0.001332193 -0.001269757 0.002443025 0.004518496 0.005416716 0.001002475 -0.002205462 0.005295612 -0.005469682 -0.005365344 -0.017203510 0.008503117 0.006449802 -0.019255072 0.034415042 0.036413513 0.004959460 -0.004359934 -0.004154807 0.006965616 0.007187598 0.009026209 -0.008356344 -0.010224341 -0.012677732 -0.001300439 -0.000724367 -0.001006427 -0.002181849 0.005971155 0.006254644 0.008332925 0.050665120 0.057677684 0.020372174 -0.016615546 -0.014936326 0.001797087 -0.001269826 0.002691714 0.001049453 0.000174301 0.003450780 -0.000417962 -0.000404125 -0.000261579 -0.000521064 0.000539143 0.000940591 0.003003544 -0.000032189 -0.000953936 0.007396905 -0.000915162 -0.002249039 -0.002140953 -0.002686854 -0.005067146 -0.002620195 0.006069746 0.001250003 0.006574379 0.000374292 -0.000000924 0.000822802 0.000568823 0.000738940 -0.000598077 -0.001143915 -0.001269296 0.002618961 0.003274704 0.004107992 -0.003361364 0.004215165 0.004106149 -0.002326000 -0.000761465 -0.001228970 0.000463575 -0.003380842 -0.001258690 0.000881293 -0.001024754 -0.003374094 0.000450170 -0.000567292 0.005849542 0.001431401 0.005696235 0.000158532 0.057677684 0.014655761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1283.67187724396 -1283.67190027726 -0.000023033303 -1283.67189896343 0.000001313827 -1283.67190052362 -0.000001560188 -1283.67190053049 -0.000000006865 -1283.67190054508 -0.000000014595 -1283.67190054611 -0.000000001024 -1283.67190054615 -0.000000000044 -1283.67190054614 0.000000000005 -1283.67190055 9 1.278337876671e+03 -5.773446557823e+03 1.831833703789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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0.01301 0.08499 0.05247 0.03919 0.62246 0.14971 -0.21581 0.06655 -0.05021 0.01527 0.19322 -0.12121 0.00718 0.10794 0.18896 -0.13028 0.03985 -0.01356 -0.14460 0.15298 0.08143 -0.01280 -0.57750 -0.05984 0.04695 0.06713 -0.55082 0.22792 0.02567 -0.65886 -0.19447 -0.14683 0.02943 -0.24483 -1.21488 0.42318 0.60736 -0.06005 -0.21942 -0.15730 0.02125 -0.00844 -0.11305 0.05977 0.30818 -0.46160 0.15957 0.09075 -1.33302 0.19603 -0.16347 0.62448 -1.72759 -0.73553 0.51417 0.09234 -0.41618 -0.02418 0.11870 0.25872 -0.25396 -0.07661 0.31761 -0.20136 -0.14189 -0.10619 0.17809 0.12348 0.20141 -0.04087 -0.00247 -0.18350 0.01318 -0.07627 -0.02161 -0.02015 -0.04197 0.00220 -0.00845 -0.14484 -0.00418 -0.00330 -0.00674 0.07885 0.00143 0.00100 0.00178 -0.00045 0.00082 0.00184 0.00195 0.01456 0.00057 -0.00298 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22404 0.97400 1.01213 1.08191 0.92693 1.78759 1.79911 1.80078 0.22894 0.22810 0.22797 0.72548 0.87159 0.89291 0.69422 0.90809 0.94265 1.13239 0.85929 0.94766 0.90493 1.00659 1.21704 1.19315 0.21842 0.42117 0.38616 1.13252 0.85916 0.97403 0.85916 1.26949 1.04328 1.06419 0.40998 0.31612 0.32816 1.13252 0.85918 0.97370 0.86641 1.32299 1.02608 1.02782 0.44404 0.30209 0.29362 1.15915 0.83110 0.82405 0.75349 0.97301 1.07859 1.06765 0.11371 0.33796 0.30981 1.17429 0.81426 0.72790 0.60214 0.86703 0.89989 0.89882 0.07068 0.14909 0.14772 1.17430 0.81431 0.72355 0.61306 0.85211 0.90384 0.89546 0.08154 0.15239 0.13691 1.17445 0.81411 0.74881 0.62487 0.66038 0.96176 0.95109 0.03040 0.15816 0.16925 1.17426 0.81437 0.72505 0.68600 0.90939 0.89842 0.89244 0.20954 0.19389 0.18524 1.17432 0.81391 0.75142 0.47380 0.88641 0.86157 0.87126 -0.06260 0.01421 -0.02021 1.17442 0.81409 0.76900 0.30662 0.81145 0.86683 0.88301 -0.09445 0.00207 -0.02643 1.17461 0.81383 0.80319 0.23715 0.90096 0.77728 0.77302 0.07470 0.13710 0.13011 1.17441 0.81395 0.75415 0.58365 0.92110 0.83553 0.84586 0.05073 0.19446 0.17824 1.17440 0.81399 0.75444 0.56396 0.93181 0.82783 0.84599 0.06898 0.16543 0.17521 1.17434 0.81405 0.75025 0.56123 0.94103 0.83460 0.85350 0.06941 0.16789 0.17844 1.17433 0.81409 0.74544 0.55575 0.91930 0.85427 0.85809 0.11493 0.21562 0.19115 1.17424 0.81418 0.72346 0.64865 0.85118 0.92110 0.91826 0.07756 0.19324 0.18346 1.17456 0.81412 0.78997 0.27003 0.88203 0.79417 0.79483 0.07500 0.09882 0.09218 1.17445 0.81412 0.73363 0.77442 0.72699 0.92235 0.93468 0.07222 0.20664 0.19922 0.51149 0.25798 0.51177 0.28604 0.51322 0.28367 0.51399 0.29401 0.50977 0.26198 0.51572 0.26692 0.51049 0.27320 0.51067 0.27892 0.51117 0.27073 0.50969 0.21869 0.51154 0.21590 0.50531 0.18400 0.51504 0.26180 0.49677 0.18739 0.50548 0.23642 0.50547 0.23619 0.50920 0.20731 0.50922 0.20723 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O O O N C 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 H H -0.070275 -0.286802 -0.256107 -0.248450 -0.448514 -0.351814 -0.347479 -0.293298 -0.688616 0.235921 0.493394 0.178048 -0.352095 -0.322023 -0.344750 -0.442965 -0.505344 0.214295 -0.558731 0.230533 0.202183 0.203103 0.191996 0.228248 0.217355 0.216317 0.210409 0.218106 0.271620 0.272559 0.310684 0.223162 0.315841 0.258105 0.258342 0.283487 0.283555 0.00000 6.61827174e-01 1.23826247e+00 1.24414153e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6822 3.1473 3.1623 4.7682 -129.8210 -121.0652 -118.9206 1.3867 -2.2216 1.1033 -6.5521 2.2037 4.3483 1.3867 -2.2216 1.1033 488.8232 -50.8024 18.1939 31.6297 -20.6686 43.3793 36.9728 -10.8922 13.2023 -6.9540 -19394.9245 -614.7812 -529.9326 421.7065 87.7697 88.5355 -51.1031 27.8191 -45.3698 -3044.1781 -2960.5233 -186.4671 -41.6120 11.8140 9.5942 0 -1283.6719005 6.304E-9 7.645E-5 -4.8712934,1.6384129,3.2328805,1.0309961,-1.6517188,0.8202748 C01 [X(C14H18Cl1N1O3)] 0.6618272 1.2382625 1.2441415 @ -0.000040554 0.000020447 0.000010736 -0.000014959 0.000045996 -0.000002413 0.000038339 -0.000069428 -0.000099352 -0.000017286 -0.000244370 0.000111652 0.000042181 -0.000121988 0.000065940 0.000014400 0.000013480 -0.000029966 -0.000020846 -0.000007384 0.000010897 0.000009805 -0.000016204 0.000002391 0.000005770 0.000004688 -0.000006229 -0.000049298 0.000010207 -0.000022139 -0.000039151 0.000008552 0.000038963 -0.000057629 0.000029223 0.000115315 0.000015230 0.000009404 0.000005916 -0.000005442 -0.000000067 -0.000007581 -0.000001912 -0.000012877 0.000004202 0.000029231 -0.000029886 -0.000028752 -0.000095996 -0.000118086 0.000154762 0.000091184 0.000543210 -0.000362298 0.000115786 -0.000043265 -0.000023870 0.000002706 -0.000006166 0.000008917 0.000002861 0.000011098 0.000015559 0.000004435 -0.000000957 0.000000787 0.000004830 0.000000897 -0.000000540 0.000011955 -0.000001012 0.000010390 0.000012977 -0.000006583 -0.000004278 -0.000002314 0.000002378 0.000003045 -0.000004895 0.000000987 0.000004179 -0.000000192 -0.000001338 0.000003782 -0.000001925 0.000002626 -0.000000374 -0.000001300 0.000005275 0.000005513 0.000001651 0.000006600 -0.000007569 -0.000003787 0.000000640 0.000006176 -0.000023321 -0.000025667 0.000015018 0.000036430 -0.000026871 -0.000024751 -0.000024513 -0.000014558 0.000002467 -0.000016062 0.000024289 0.000006097 -0.000018388 0.000006708 0.000017407 265.60769999999985 AuxInfo=1/0/N:9,7,6,13,14,15,16,17,19,8,10,11,18,12,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37ClOO1O1NCCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;;s5;s2s3s10;s10;s10;s11s13;s11s14;;s4s5s17;s1s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s5;s17;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000236732 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.60769999999985 0 1 AuxInfo=1/0/N:9,7,6,13,14,15,16,17,19,8,10,11,18,12,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37ClOO1O1NCCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;;s5;s2s3s10;s10;s10;s11s13;s11s14;;s4s5s17;s1s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s5;s17;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4514.inp" -scrdir="/scratch/" chk=000236732-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 000236732 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 35 16 16 16 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000565 0.000083 0.085071 0.028130 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.718427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.6030631054 234 540 234 75 75 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.60769999999985 AuxInfo=1/0/N:9,7,6,13,14,15,16,17,19,8,10,11,18,12,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37ClOO1O1NCCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;;s5;s2s3s10;s10;s10;s11s13;s11s14;;s4s5s17;s1s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s5;s17;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.659953 0.000000 11.565683 2.337087 0.000000 4.654019 7.746686 7.151879 0.000000 5.242495 6.418240 6.538607 2.352672 0.000000 13.737802 2.498571 3.348569 9.722409 8.551052 0.000000 15.278550 3.871761 4.516366 11.216923 10.083550 1.547399 0.000000 13.137566 1.492841 2.759986 9.131489 7.898995 1.534653 2.548467 0.000000 16.022837 5.064851 5.535689 11.997090 10.924175 2.567573 1.543926 3.928236 0.000000 9.443504 2.394186 2.439231 5.363864 4.258379 4.507865 5.984149 3.773533 6.973890 0.000000 6.626869 5.046842 5.130988 3.001720 1.421966 7.184275 8.708176 6.514977 9.584961 2.837997 0.000000 10.919019 1.400961 1.257486 6.731598 5.746429 3.240176 4.629543 2.457580 5.706964 1.488245 4.325534 0.000000 8.672704 3.702487 2.897711 4.285111 3.765024 5.589058 7.026015 4.951267 7.928916 1.418363 2.439850 2.498769 0.000000 8.954823 2.770956 3.713318 5.399982 3.725717 5.017352 6.514761 4.262943 7.497637 1.419545 2.454750 2.547151 2.447153 0.000000 7.267710 4.856621 4.303690 2.926915 2.501158 6.844053 8.324590 6.212121 9.186535 2.462515 1.422441 3.804863 1.406311 2.841466 0.000000 7.601503 4.174723 4.883766 4.400789 2.428264 6.374997 7.888410 5.666651 8.808549 2.446198 1.423639 3.825175 2.814420 1.403777 2.461350 0.000000 2.788581 8.871414 8.848852 2.461319 2.454677 10.971297 12.508994 10.349377 13.295732 6.668619 3.842017 8.150025 5.977885 6.174023 4.589320 4.838117 0.000000 4.196015 7.574872 7.370591 1.265261 1.397020 9.650099 11.176787 9.027751 11.980124 5.284076 2.544244 6.744514 4.481149 4.986637 3.079926 3.773705 1.538340 0.000000 1.888387 10.097476 9.811464 2.780400 3.780808 12.147193 13.676596 11.550022 14.432248 7.799554 5.059581 9.249138 6.914291 7.482936 5.510132 6.208770 1.530318 2.522889 0.000000 13.398045 2.766980 2.855520 9.244490 8.295067 1.106120 2.183608 2.166136 2.804832 4.267469 6.923075 3.017540 5.134167 5.005048 6.415106 6.303731 10.662369 9.288963 11.748673 0.000000 13.503431 2.698446 4.009060 9.713976 8.364547 1.107537 2.185439 2.168747 2.805209 4.619655 7.066647 3.608818 5.788996 4.853769 6.914014 6.139526 10.760460 9.524849 11.996628 1.784633 0.000000 15.597219 4.183484 4.370595 11.379230 10.408150 2.182824 1.108785 2.776724 2.179764 6.190889 9.001071 4.739158 7.115300 6.897870 8.477063 8.287600 12.827081 11.437481 13.934109 2.532837 3.098764 0.000000 15.690236 4.139019 5.195582 11.764703 10.465725 2.184414 1.109276 2.777420 2.181212 6.439222 9.113662 5.135233 7.601140 6.791006 8.861126 8.165889 12.910982 11.631549 14.145616 3.098242 2.538247 1.777264 0.000000 13.423790 2.122344 2.430157 9.242494 8.228764 2.188585 2.836548 1.105063 4.264163 4.011353 6.820309 2.575225 4.989318 4.757864 6.328019 6.137742 10.649430 9.264207 11.768596 2.504010 3.094734 2.611340 3.177685 0.000000 13.569885 2.056494 3.751238 9.755797 8.337931 2.196387 2.821364 1.103102 4.258674 4.422374 7.005355 3.283026 5.702521 4.631819 6.875550 6.003507 10.787904 9.542241 12.058503 3.098110 2.537943 3.145513 2.595092 1.811881 0.000000 15.778509 5.245924 5.294545 11.658810 10.771651 2.832048 2.196961 4.253399 1.105922 6.867269 9.437517 5.628597 7.660834 7.535576 8.917711 8.803550 13.088356 11.737556 14.144415 2.617460 3.168878 2.542101 3.106803 4.470382 4.820424 0.000000 15.867266 5.209542 5.995952 12.033948 10.824450 2.831964 2.198645 4.254426 1.106162 7.090982 9.542614 5.966188 8.113908 7.435138 9.282604 8.685841 13.167579 11.924408 14.350326 3.167584 2.617062 3.106928 2.548345 4.826304 4.480575 1.786156 0.000000 17.111198 6.001525 6.429339 13.054496 11.994100 3.532032 2.201488 4.744025 1.105239 7.988956 10.643969 6.671187 8.941351 8.524420 10.225716 9.855234 14.376770 13.052346 15.512357 3.820277 3.820304 2.526116 2.525437 4.960776 4.946719 1.787039 1.787262 0.000000 9.307762 4.045509 2.557590 4.738099 4.668267 5.621424 6.950806 5.059763 7.814818 2.164960 3.437943 2.672154 1.094958 3.431073 2.174817 3.909187 6.711231 5.178172 7.482530 5.021136 5.992302 6.895983 7.630889 4.895584 5.929239 7.438686 8.125764 8.783362 0.000000 9.755691 2.408387 4.022212 6.436428 4.601646 4.586782 6.023307 3.811749 7.037944 2.174296 3.448968 2.766337 3.435320 1.092957 3.934374 2.174448 7.006050 5.928826 8.382440 4.801005 4.295674 6.510733 6.150510 4.487006 3.967303 7.224103 6.897637 8.033090 4.327545 0.000000 6.814194 5.834828 4.972331 2.213675 2.748020 7.717302 9.167300 7.128330 9.982687 3.455328 2.177906 4.679685 2.181500 3.932131 1.090722 3.447282 4.323165 2.792327 4.969001 7.193058 7.841377 9.253828 9.766373 7.150567 7.846125 9.628486 10.121622 11.012670 2.524426 5.025061 0.000000 7.433968 4.814614 5.846220 4.903630 2.637666 6.972312 8.458806 6.275142 9.361727 3.439470 2.188051 4.711986 3.912148 2.167995 3.455714 1.097728 4.783785 4.031190 6.262622 7.018437 6.605284 8.946211 8.629236 6.852699 6.459201 9.441847 9.137866 10.398870 5.006902 2.503592 4.353512 0.000000 5.159296 6.699510 7.139038 3.224215 1.023810 8.852612 10.381630 8.192221 11.224145 4.751820 2.075382 6.221528 4.515229 3.930735 3.380152 2.529594 2.503374 2.061100 4.004946 8.699985 8.563759 10.784098 10.677307 8.620819 8.519550 11.150661 11.043769 12.292469 5.497148 4.623852 3.752565 2.287576 0.000000 2.939892 8.997177 9.140981 3.180786 2.727197 10.990184 12.536858 10.478350 13.236551 6.893433 4.097261 8.371467 6.330700 6.272401 4.991687 4.912018 1.107386 2.181126 2.169794 10.697415 10.674335 12.942354 12.926310 10.880315 10.898517 13.039897 13.020013 14.330140 7.126364 7.022081 4.852022 4.710937 2.516066 0.000000 2.943445 9.001856 9.144762 3.180447 2.731644 11.226979 12.750200 10.485745 13.627628 6.898817 4.102472 8.376650 6.334500 6.279473 4.994920 4.919285 1.107419 2.180899 2.170384 11.013125 11.016402 13.065460 13.070420 10.787458 10.827205 13.499172 13.501035 14.693111 7.129047 7.029866 4.853087 4.719425 2.522592 1.778847 0.000000 2.434361 10.239554 9.809744 2.782082 4.121824 12.142106 13.666592 11.663799 14.326436 7.911622 5.283334 9.324625 6.942547 7.707984 5.568558 6.499325 2.199051 2.821858 1.097809 11.659496 11.991043 13.925447 14.206066 11.879477 12.250298 13.964418 14.241707 15.411714 7.423424 8.645277 4.927985 6.648317 4.470663 2.535323 3.102918 0.000000 2.434766 10.246833 9.817057 2.785500 4.126965 12.362540 13.868110 11.673759 14.695925 7.919659 5.290211 9.332772 6.949715 7.716517 5.575056 6.507236 2.199239 2.824201 1.097814 11.956530 12.302993 14.044758 14.341974 11.796979 12.189196 14.402511 14.690826 15.756956 7.429995 8.654144 4.932984 6.656110 4.475639 3.102499 2.534618 1.799331 0.000000 C14H18ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.60769999999985 AuxInfo=1/0/N:9,7,6,13,14,15,16,17,19,8,10,11,18,12,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37ClOO1O1NCCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;;s5;s2s3s10;s10;s10;s11s13;s11s14;;s4s5s17;s1s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s16;s5;s17;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5101476 0.0731633 0.0720206 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= 11935 NPrTT= 59792 LenC2= 9012 LenP2D= 28268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.80D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 207 207 208 208 209 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1283.25808113451 -1283.06932291802 0.188758216484 -1283.48596830148 -0.416645383459 -1283.53625483552 -0.050286534042 -1283.65692402833 -0.120669192802 -1283.66852479422 -0.011600765899 -1283.67151624921 -0.002991454990 -1283.67186933884 -0.000353089630 -1283.67190937320 -0.000040034361 -1283.67188820633 0.000021166876 -1283.67188643643 0.000001769900 -1283.67188883485 -0.000002398419 -1283.67188877394 0.000000060908 -1283.67188886016 -0.000000086224 -1283.67188886555 -0.000000005382 -1283.67188886576 -0.000000000215 -1283.67188886586 -0.000000000096 -1283.67188886584 0.000000000015 -1283.67188887 18 1.278337911559e+03 -5.773446405617e+03 1.831833542087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501184. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 5.64D+02 1.92D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.54D+02 2.39D+00. 111 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 5.62D-01 8.67D-02. 111 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 4.55D-04 1.88D-03. 75 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 4.73D-08 2.41D-05. 11 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.44D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.62D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 532 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.711 5.872 160.136 -9.388 7.243 103.696 463.260 17.117 358.353 -26.455 26.326 159.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2218.900S 2017-12-15T21:04:22.000+01:00 -100.69199 -18.80214 -18.76364 -18.75548 -14.06705 -10.03245 -10.02629 -9.97733 -9.96526 -9.95177 -9.93990 -9.92916 -9.92811 -9.92540 -9.92069 -9.91578 -9.89892 -9.89662 -9.88503 -9.17071 -6.99644 -6.98286 -6.98265 -1.00172 -0.97718 -0.92488 -0.88789 -0.79407 -0.78193 -0.73057 -0.72063 -0.69615 -0.69485 -0.66345 -0.62258 -0.59472 -0.57969 -0.56610 -0.53667 -0.52748 -0.51001 -0.50524 -0.47215 -0.46182 -0.45621 -0.42909 -0.41743 -0.40979 -0.40766 -0.39812 -0.39580 -0.39485 -0.38810 -0.38098 -0.37435 -0.37054 -0.35548 -0.35390 -0.34795 -0.34631 -0.33176 -0.32785 -0.31838 -0.31095 -0.29989 -0.29067 -0.28642 -0.28386 -0.26168 -0.25675 -0.25165 -0.24280 -0.22927 -0.22573 -0.21671 -0.09150 -0.05297 -0.04680 -0.03056 0.01140 0.02648 0.04824 0.07689 0.08015 0.08466 0.09331 0.10191 0.10287 0.12449 0.13413 0.13728 0.13773 0.14360 0.14387 0.14773 0.15402 0.15607 0.16062 0.16579 0.17219 0.17613 0.17905 0.18741 0.19418 0.19961 0.20215 0.20504 0.22161 0.22826 0.23073 0.24089 0.24564 0.25419 0.25970 0.26433 0.26640 0.27142 0.27595 0.28199 0.29139 0.29345 0.30451 0.30759 0.31259 0.31769 0.32499 0.32628 0.33636 0.33958 0.35242 0.35531 0.35750 0.36791 0.37187 0.38060 0.38289 0.39465 0.40572 0.40840 0.41413 0.42045 0.42447 0.43503 0.44226 0.45040 0.45727 0.47752 0.48397 0.48995 0.49415 0.51217 0.53204 0.53421 0.56983 0.58775 0.60301 0.61399 0.61820 0.64021 0.65077 0.66937 0.68804 0.70247 0.70752 0.72598 0.73644 0.76924 0.77024 0.80413 0.81727 0.82933 0.84281 0.85747 0.86244 0.87568 0.89644 0.90639 0.91843 0.93054 0.94700 0.95319 0.95915 0.97222 0.98369 1.00504 1.01210 1.02497 1.03608 1.04615 1.04764 1.07895 1.09406 1.09453 1.10411 1.10643 1.13002 1.15438 1.16142 1.19682 1.19877 1.23954 1.27151 1.29267 1.32327 1.39130 1.39712 1.42806 1.46626 1.68154 1.69980 1.77243 5.89806 5.90507 5.92145 8.68209 22.27357 22.40377 22.48271 22.48417 22.51718 22.56118 22.57042 22.57593 22.61735 22.63328 22.65351 22.65989 22.71550 22.76942 31.47800 41.52347 41.52818 41.56148 217.56018 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O O O N C 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 H H -0.070284 -0.286774 -0.256042 -0.248384 -0.448451 -0.351796 -0.347583 -0.293278 -0.688511 0.235804 0.493362 0.177929 -0.351986 -0.322019 -0.344701 -0.443018 -0.505325 0.214145 -0.558702 0.230533 0.202170 0.203122 0.192012 0.228280 0.217344 0.216294 0.210388 0.218092 0.271583 0.272569 0.310717 0.223185 0.315846 0.258092 0.258353 0.283481 0.283554 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 19 Cl O O O N C C C C C C C C C C C C C C -0.070284 -0.286774 -0.256042 -0.248384 -0.132605 0.080907 0.047552 0.152346 -0.043738 0.235804 0.493362 0.177929 -0.080403 -0.049450 -0.033984 -0.219834 0.011120 0.214145 0.008333 0.00000 6.47076618e-01 -1.75131571e+00 -1.83158840e-01 3.21710824e+02 5.87248341e+00 1.60136029e+02 -9.38764380e+00 7.24318022e+00 1.03695842e+02 -33.8789 -9.0016 -4.5186 -0.6006 -0.0005 0.0012 0.0017 12.3229 25.8528 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.3983 9.8788 25.7424 35.6107 47.7617 59.4951 65.2546 80.9899 88.1483 108.3523 131.1154 144.8970 152.2763 199.2915 225.0585 236.1109 267.6868 302.3919 312.6780 327.3134 366.6221 405.9874 413.8174 441.9538 501.1758 511.5457 570.6677 595.0655 629.6753 655.9020 665.7843 679.7249 740.2600 744.1306 750.7683 760.0281 785.4686 809.7470 830.9419 840.7763 887.6749 895.5447 911.3993 930.2551 940.5943 976.1840 989.4864 1004.5615 1013.2381 1029.1204 1057.7248 1073.7929 1079.5147 1115.4591 1121.5342 1125.4100 1162.1554 1164.6939 1186.0694 1226.7134 1247.4930 1251.0502 1264.8597 1271.7257 1272.1103 1289.9748 1290.4547 1305.6598 1328.1619 1345.9230 1369.5832 1373.6973 1391.9124 1419.3915 1449.9409 1452.1289 1458.5457 1471.4906 1476.3549 1477.7474 1488.8560 1493.3854 1510.5113 1584.0086 1618.0745 1621.0884 1629.9087 2968.1620 2976.2669 2990.0923 2992.2193 3013.4077 3020.3152 3045.5234 3052.8130 3073.6361 3076.4381 3084.9078 3098.9230 3117.2588 3158.4742 3169.9184 3180.1141 3200.5806 3514.2099 1.9983 5.2297 4.8086 7.3333 2.9587 6.5001 2.3067 4.9240 4.4571 3.0206 3.5704 4.7977 8.2296 3.8997 1.2567 3.8377 5.0096 4.5299 5.3615 7.2889 4.7139 3.1315 2.9793 5.8921 4.4908 3.5001 2.7139 7.5460 7.1026 1.1942 6.5576 4.2398 1.9375 1.8223 2.8166 4.4015 1.2762 1.3714 5.0684 1.4191 1.4780 2.2853 3.8402 6.3310 1.2006 1.3684 1.5421 3.5108 1.3321 3.5933 4.5430 2.4473 3.9102 2.4716 1.1675 1.3635 2.0069 1.8484 1.1652 1.3231 1.4391 2.4336 2.2746 1.2983 1.1499 1.0632 1.1600 1.3922 1.6119 1.4528 1.4948 3.8270 1.2142 4.4820 1.1047 1.1022 1.0949 1.0683 1.0440 1.0610 1.0877 2.1145 2.8208 6.2719 4.8901 9.7215 5.6033 1.0587 1.0364 1.0597 1.0605 1.0992 1.0575 1.1009 1.1027 1.1010 1.0996 1.0572 1.1084 1.0903 1.0911 1.1117 1.0943 1.0951 1.0763 0.0013 0.0003 0.0019 0.0055 0.0040 0.0136 0.0058 0.0190 0.0204 0.0209 0.0362 0.0593 0.1124 0.0913 0.0375 0.1261 0.2115 0.2441 0.3088 0.4601 0.3733 0.3041 0.3006 0.6781 0.6646 0.5396 0.5207 1.5743 1.6592 0.3027 1.7126 1.1542 0.6255 0.5945 0.9354 1.4980 0.4639 0.5298 2.0619 0.5910 0.6862 1.0799 1.8794 3.2279 0.6258 0.7683 0.8896 2.0874 0.8057 2.2422 2.9946 1.6626 2.6848 1.8119 0.8652 1.0175 1.5970 1.4773 0.9658 1.1731 1.3196 2.2441 2.1440 1.2371 1.0963 1.0424 1.1382 1.3984 1.6752 1.5506 1.6520 4.2549 1.3860 5.3201 1.3684 1.3694 1.3723 1.3629 1.3407 1.3651 1.4205 2.7785 3.7920 9.2717 7.5434 15.0521 8.7704 5.4953 5.4091 5.5820 5.5941 5.8809 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