Gaussian 09 GINC-KIMIK2123 CBGUSER 000067037 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 265.60769999999985 0 1 AuxInfo=1/0/N:17,18,11,14,12,15,10,7,6,9,16,13,8,19,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s6s7;s6;s7;s6;s7;s5s10;s9;s12;s1s13s15;s11;s14s17;s3s4s9;s10;s11;s12;s14;s15;s17;s18;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25231.inp" -scrdir="/scratch/" chk=000067037.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000067037 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 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 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 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 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 16 8 19 29 19 13 27 28 8 9 11 8 10 12 14 19 13 20 17 21 15 22 16 18 23 16 24 18 25 26 1.7274 1.2405 1.3603 0.981 1.2338 1.4134 1.0112 1.0114 1.4776 1.3843 1.3852 1.4544 1.395 1.3947 1.3948 1.4571 1.3948 1.0863 1.3949 1.0865 1.395 1.0867 1.3948 1.395 1.0869 1.3949 1.087 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 13 13 27 8 8 9 8 8 10 2 2 6 6 6 14 7 7 13 6 6 17 7 7 15 5 5 10 9 9 18 12 12 16 1 1 13 11 11 18 14 14 17 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 27 28 28 9 11 11 10 12 12 6 7 7 14 19 19 13 20 20 17 21 21 15 22 22 10 16 16 18 23 23 16 24 24 13 15 15 18 25 25 17 26 26 4 9 9 111.8532 120.2399 119.7015 120.0584 120.5767 117.9583 121.465 120.0057 119.9874 120.0068 120.3867 118.6866 120.9235 119.2778 122.0191 118.703 119.9907 121.8844 118.1249 119.2537 121.2577 119.4886 119.9954 121.5792 118.4254 118.6868 121.3033 120.0099 120.0 121.8328 118.1621 120.0026 119.0946 120.9028 121.5062 118.4993 119.9945 120.0058 119.9961 119.9981 119.9976 120.0235 119.9786 122.307 112.375 125.318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 27 27 28 28 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 19 19 6 6 14 14 7 7 20 20 6 6 21 21 7 7 22 22 5 5 10 10 9 9 23 23 12 12 24 24 11 11 25 25 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 15 15 15 15 17 17 17 17 19 19 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 19 19 19 19 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 4 9 10 16 10 16 2 7 2 7 14 19 14 19 17 21 17 21 2 6 2 6 13 20 13 20 15 22 15 22 18 23 18 23 3 4 3 4 5 16 5 16 18 25 18 25 16 24 16 24 1 15 1 15 17 26 17 26 1 13 1 13 14 26 14 26 -0.0394 -179.9725 -0.0916 179.9337 -179.9399 0.0853 -90.5976 90.0541 89.3467 -90.0017 179.9544 -0.0602 0.0121 179.9975 -179.9666 0.0013 -0.0228 179.9451 -179.4012 -0.042 0.6405 179.9997 -179.9545 -0.0005 0.0037 179.9578 179.9572 -0.0034 -0.0011 -179.9616 0.0009 -179.1607 -179.985 0.8534 -150.0499 30.0194 29.9356 -149.9951 -179.9829 -0.0078 0.0613 -179.9636 0.0205 179.9578 -179.9479 -0.0107 0.0025 -179.9953 179.9643 -0.0335 -0.0251 179.9837 -179.9995 0.0093 -0.0029 -179.814 179.1892 -0.6219 -179.9981 -0.0066 -0.0003 179.9912 -0.0079 179.8033 -179.9452 -0.134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49256 LenC2= 8511 LenP2D= 27945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.34D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00665 0.01402 0.01508 0.01514 0.01891 0.01944 0.01958 0.02016 0.02127 0.02141 0.02154 0.02156 0.02156 0.02157 0.02157 0.02158 0.02167 0.02174 0.02182 0.02214 0.02217 0.02276 0.03249 0.04261 0.05946 0.14374 0.14622 0.15978 0.15997 0.15999 0.16002 0.16010 0.16015 0.16047 0.16095 0.18447 0.21870 0.22152 0.22668 0.22988 0.23707 0.24633 0.24766 0.24937 0.24998 0.25060 0.25364 0.26342 0.26966 0.28657 0.30976 0.34725 0.35163 0.35206 0.35235 0.35255 0.35275 0.35320 0.35406 0.37650 0.38384 0.42437 0.42506 0.42795 0.43071 0.44255 0.45681 0.45751 0.45818 0.46334 0.46478 0.46563 0.46781 0.47418 0.47890 0.50513 0.51434 0.51752 0.83440 0.89513 RFO step: Lambda=-2.24218848D-09. 1 2 0.00022902 0.00000004 0.00000003 0.00000002 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 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 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 3.46316 2.39292 2.65579 1.87981 2.36955 2.62354 1.91823 1.92195 2.87633 2.69599 2.67564 2.82921 2.67329 2.68418 2.68328 2.81226 2.69108 2.07189 2.66866 2.06875 2.65920 2.06556 2.69201 2.66260 2.06604 2.65544 2.06713 2.67327 2.06996 2.06921 1.89359 2.10742 2.09456 2.08116 2.16997 2.03955 2.07349 2.11864 2.06577 2.09827 2.07010 2.12464 2.08374 2.09531 2.08831 2.09733 2.11818 2.09696 2.06795 2.11029 2.07385 2.09905 2.08552 2.07796 2.11968 2.12569 2.12275 2.03475 2.10227 2.07063 2.11016 2.08576 2.11030 2.08712 2.06071 2.07861 2.14386 2.09576 2.08988 2.09754 2.08882 2.09488 2.09934 2.11857 1.96581 2.19866 0.01646 -3.10792 -0.01177 3.13214 3.13923 -0.00004 -2.03343 1.21035 1.08733 -1.95208 -3.13627 0.07694 0.02653 -3.04344 3.13233 -0.01115 -0.02890 3.11081 -2.86193 0.17417 0.24521 -3.00188 3.11203 -0.01449 0.00552 -3.12100 -3.11648 0.03199 -0.00892 3.13955 -0.00438 -3.12894 3.06522 -0.05934 -2.98983 0.16992 0.22347 -2.89997 -3.13850 0.00088 -0.01174 3.12765 0.00894 -3.13731 -3.13075 0.00619 0.00586 -3.13239 3.14041 0.00215 -0.00234 3.13536 3.14146 -0.00402 -0.01592 -3.13950 3.10825 -0.01533 3.13833 0.00067 -0.00655 3.13897 0.01374 3.13727 -3.12317 0.00035 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 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 0.00000 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 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 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 -0.00001 0.00000 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 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00037 -0.00032 -0.00030 -0.00025 0.00010 0.00019 0.00003 0.00012 -0.00011 -0.00009 -0.00004 -0.00002 0.00028 0.00023 0.00024 0.00019 -0.00006 -0.00001 -0.00002 0.00003 0.00006 0.00003 0.00002 0.00000 0.00001 0.00004 -0.00009 -0.00006 0.00016 0.00019 0.00025 0.00028 0.00002 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00006 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00006 -0.00005 0.00004 0.00005 -0.00003 -0.00006 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00006 -0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00004 -0.00005 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00006 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00003 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00004 -0.00008 -0.00006 0.00005 0.00006 -0.00040 -0.00038 -0.00030 -0.00027 0.00013 0.00019 0.00002 0.00008 -0.00013 -0.00013 -0.00003 -0.00003 0.00031 0.00029 0.00023 0.00020 -0.00008 -0.00004 0.00001 0.00005 0.00006 0.00007 -0.00003 -0.00001 0.00001 0.00002 -0.00006 -0.00004 0.00022 0.00023 0.00028 0.00029 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00004 0.00001 0.00003 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 3.46311 2.39295 2.65582 1.87982 2.36954 2.62354 1.91823 1.92194 2.87630 2.69600 2.67565 2.82919 2.67330 2.68418 2.68329 2.81227 2.69107 2.07189 2.66865 2.06875 2.65920 2.06556 2.69203 2.66259 2.06604 2.65544 2.06713 2.67328 2.06996 2.06921 1.89360 2.10741 2.09457 2.08116 2.16998 2.03955 2.07348 2.11864 2.06577 2.09825 2.07011 2.12462 2.08375 2.09532 2.08829 2.09734 2.11818 2.09696 2.06794 2.11029 2.07383 2.09906 2.08553 2.07796 2.11967 2.12568 2.12274 2.03476 2.10227 2.07063 2.11016 2.08578 2.11028 2.08712 2.06072 2.07863 2.14383 2.09576 2.08988 2.09754 2.08882 2.09487 2.09935 2.11855 1.96581 2.19869 0.01649 -3.10788 -0.01185 3.13208 3.13928 0.00002 -2.03384 1.20997 1.08703 -1.95235 -3.13614 0.07713 0.02655 -3.04336 3.13219 -0.01128 -0.02893 3.11079 -2.86162 0.17446 0.24543 -3.00167 3.11195 -0.01453 0.00553 -3.12095 -3.11642 0.03206 -0.00895 3.13954 -0.00437 -3.12892 3.06517 -0.05938 -2.98961 0.17015 0.22375 -2.89968 -3.13848 0.00089 -0.01175 3.12762 0.00895 -3.13727 -3.13074 0.00622 0.00590 -3.13237 3.14042 0.00216 -0.00233 3.13535 3.14148 -0.00403 -0.01595 -3.13951 3.10821 -0.01535 3.13829 0.00065 -0.00658 3.13896 0.01376 3.13727 -3.12318 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001059 0.000229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.754422e-09 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 16 8 19 29 19 13 27 28 8 9 11 8 10 12 14 19 13 20 17 21 15 22 16 18 23 16 24 18 25 26 1.8326 1.2663 1.4054 0.9948 1.2539 1.3883 1.0151 1.017 1.5221 1.4267 1.4159 1.4972 1.4146 1.4204 1.4199 1.4882 1.4241 1.0964 1.4122 1.0947 1.4072 1.093 1.4246 1.409 1.0933 1.4052 1.0939 1.4146 1.0954 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 13 13 27 8 8 9 8 8 10 2 2 6 6 6 14 7 7 13 6 6 17 7 7 15 5 5 10 9 9 18 12 12 16 1 1 13 11 11 18 14 14 17 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 27 28 28 9 11 11 10 12 12 6 7 7 14 19 19 13 20 20 17 21 21 15 22 22 10 16 16 18 23 23 16 24 24 13 15 15 18 25 25 17 26 26 4 9 9 108.4947 120.7463 120.0097 119.2419 124.3299 116.8577 118.802 121.389 118.3597 120.2218 118.608 121.733 119.3898 120.0526 119.6516 120.1679 121.3626 120.1471 118.4848 120.9108 118.8226 120.2665 119.4916 119.0586 121.4487 121.7929 121.6244 116.5826 120.4514 118.6383 120.903 119.5055 120.9113 119.5829 118.0702 119.0954 122.8341 120.0779 119.7412 120.1803 119.6803 120.028 120.2836 121.3849 112.6326 125.9742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 27 27 28 28 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 19 19 6 6 14 14 7 7 20 20 6 6 21 21 7 7 22 22 5 5 10 10 9 9 23 23 12 12 24 24 11 11 25 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 15 15 15 15 17 17 17 19 19 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 19 19 19 19 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 4 9 10 16 10 16 2 7 2 7 14 19 14 19 17 21 17 21 2 6 2 6 13 20 13 20 15 22 15 22 18 23 18 23 3 4 3 4 5 16 5 16 18 25 18 25 16 24 16 24 1 15 1 15 17 26 17 26 1 13 1 13 14 26 14 0.9431 -178.0708 -0.6745 179.4583 179.8646 -0.0025 -116.5072 69.3477 62.2993 -111.8458 -179.6951 4.4084 1.52 -174.3765 179.4691 -0.6388 -1.6557 178.2364 -163.9766 9.9791 14.0494 -171.9948 178.3061 -0.8303 0.3164 -178.82 -178.5612 1.833 -0.5113 179.8829 -0.2508 -179.275 175.6244 -3.3999 -171.3047 9.7355 12.8036 -166.1562 -179.8228 0.0507 -0.6725 179.201 0.512 -179.7546 -179.3786 0.3549 0.336 -179.4727 179.9321 0.1233 -0.1339 179.6431 179.9924 -0.2306 -0.9124 -179.88 178.0896 -0.8781 179.8131 0.0383 -0.3755 179.8496 0.7875 179.7525 -178.9447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.60769999999985 AuxInfo=1/0/N:17,18,11,14,12,15,10,7,6,9,16,13,8,19,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s6s7;s6;s7;s6;s7;s5s10;s9;s12;s1s13s15;s11;s14s17;s3s4s9;s10;s11;s12;s14;s15;s17;s18;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.648573 0.000000 7.776657 4.803143 0.000000 7.149743 2.973808 2.273037 0.000000 3.043502 5.978525 5.944363 6.051053 0.000000 6.857211 2.361436 3.585596 2.963117 5.122634 0.000000 4.516778 2.320768 4.604230 3.433227 3.697224 2.550911 0.000000 5.971085 1.240476 4.158816 2.793577 4.883172 1.477596 1.454365 0.000000 7.443138 3.237918 2.341482 2.392479 5.508677 1.384329 3.399995 2.486100 0.000000 4.019532 3.580633 4.539144 4.053651 2.415766 2.911913 1.394983 2.467857 3.546558 0.000000 7.409698 3.193692 4.713732 4.328623 5.493553 1.385246 3.363947 2.453859 2.416030 3.522796 0.000000 3.992317 2.749564 5.608105 4.108109 4.202881 3.821166 1.394740 2.467421 4.649535 2.416054 4.606696 0.000000 2.729074 4.735931 5.501041 5.115277 1.413420 4.306530 2.415918 3.746748 4.863682 1.394809 4.838483 2.789705 0.000000 8.487205 4.492928 2.721541 3.565184 6.205696 2.398023 4.647775 3.759756 1.394830 4.553229 2.789752 5.962324 5.814763 0.000000 2.688672 4.143657 6.411661 5.158695 3.718186 4.966810 2.415909 3.746610 5.718083 2.789767 5.676547 1.394975 2.415883 6.973499 0.000000 1.727412 4.960311 6.365173 5.590846 2.447851 5.161581 2.789733 4.244098 5.806506 2.416027 5.772166 2.416099 1.394838 6.910944 1.394860 0.000000 8.457776 4.461231 4.913509 5.071823 6.192102 2.398547 4.621424 3.738527 2.789709 4.534631 1.394865 5.928952 5.793571 2.415946 6.939423 6.882015 0.000000 8.949848 4.989599 4.091164 4.765621 6.519895 2.769310 5.147906 4.246654 2.416030 4.972374 2.415962 6.505144 6.226291 1.394961 7.507308 7.388150 1.394766 0.000000 7.314621 3.457495 1.360305 1.233801 5.702829 2.485634 3.582939 2.908749 1.457082 3.842162 3.759768 4.585322 4.987489 2.453736 5.580252 5.750196 4.246545 3.738526 0.000000 4.863014 3.948267 4.118426 4.109451 2.600681 2.562231 2.174139 2.717068 3.022285 1.086299 3.014688 3.412741 2.134018 3.776533 3.875644 3.387404 3.770306 4.099124 3.573762 0.000000 7.249268 3.252406 5.678502 5.036151 5.585925 2.158982 3.403527 2.668418 3.404048 3.665163 1.086470 4.465265 4.861949 3.876190 5.490391 5.656354 2.148967 3.397043 4.642754 3.364467 0.000000 4.826321 2.475382 6.030558 4.201281 5.289452 4.183492 2.171129 2.711380 5.029574 3.411254 4.984094 1.086742 3.876151 6.385200 2.137806 3.390037 6.349450 6.948437 4.894995 4.329873 4.789781 0.000000 9.132833 5.335268 2.455674 3.847971 6.802547 3.396608 5.483399 4.655930 2.173946 5.331606 3.876158 6.758057 6.510785 1.086870 7.722465 7.615540 3.388110 2.135027 2.691400 4.546156 4.962484 7.178023 0.000000 2.838389 4.791362 7.297082 5.889796 4.608041 5.924966 3.394821 4.611114 6.682997 3.876699 6.638565 2.145292 3.407000 7.976572 1.087030 2.164420 7.939338 8.532968 6.453508 4.962656 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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 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 0.74381 1.22405 0.97437 1.00986 1.08641 0.92601 1.78544 1.80237 1.80111 0.22816 0.22717 0.22742 0.70942 0.92047 0.90298 0.57485 0.93754 0.91988 1.13251 0.85913 0.97750 0.86326 1.35093 1.02532 0.99985 0.43291 0.24949 0.27999 1.13227 0.85946 0.94942 0.87163 1.25790 1.19092 1.03179 0.49453 0.39604 0.23164 1.13251 0.85915 0.97449 0.86299 1.02123 1.08711 1.27921 0.33194 0.24670 0.42042 1.15902 0.83142 0.80868 0.76131 0.99331 1.04531 1.11614 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AuxInfo=1/0/N:17,18,11,14,12,15,10,7,6,9,16,13,8,19,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s6s7;s6;s7;s6;s7;s5s10;s9;s12;s1s13s15;s11;s14s17;s3s4s9;s10;s11;s12;s14;s15;s17;s18;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.855882 0.000000 7.703773 5.282422 0.000000 6.493103 3.457133 2.320103 0.000000 3.046070 6.110216 5.865685 5.389159 0.000000 7.026334 2.401238 3.725388 2.945349 5.255825 0.000000 4.631184 2.416441 4.679089 3.013232 3.750274 2.606698 0.000000 6.127629 1.266278 4.406061 2.790229 4.996646 1.522090 1.497156 0.000000 7.396478 3.520695 2.408208 2.445262 5.399316 1.426658 3.373084 2.607945 0.000000 4.111700 3.678068 4.546083 3.498295 2.457351 2.991398 1.414644 2.539475 3.447962 0.000000 7.877017 3.031185 4.853356 4.347046 5.944186 1.415887 3.593481 2.503746 2.446729 3.855521 0.000000 4.113763 2.857262 5.666238 3.678465 4.259032 3.888914 1.420405 2.505851 4.648347 2.457965 4.840967 0.000000 2.800855 4.877489 5.436325 4.463588 1.388317 4.413651 2.475094 3.851820 4.754317 1.424056 5.232416 2.870787 0.000000 8.497969 4.730317 2.757847 3.686416 6.167970 2.465876 4.679263 3.893202 1.419933 4.530971 2.820120 6.012553 5.771451 0.000000 2.799567 4.257096 6.391608 4.581384 3.751928 5.046751 2.442480 3.799890 5.671145 2.825239 5.981206 1.407188 2.484894 6.986378 0.000000 1.832627 5.058775 6.275663 4.892671 2.455772 5.233227 2.798560 4.295128 5.694002 2.423400 6.121026 2.429509 1.424552 6.867091 1.405200 0.000000 8.913112 4.376276 5.033683 5.144422 6.645550 2.460352 4.836260 3.821703 2.829162 4.844129 1.412193 6.157516 6.166232 2.441382 7.234472 7.219315 0.000000 9.191642 5.079659 4.165956 4.881665 6.742587 2.848558 5.281583 4.368382 2.455474 5.126961 2.449066 6.655615 6.399866 1.408986 7.672165 7.546140 1.414636 0.000000 7.017840 3.882323 1.405381 1.253913 5.361778 2.520073 3.431460 3.023102 1.488184 3.574007 3.807912 4.443030 4.661454 2.520861 5.340039 5.411378 4.314751 3.814758 0.000000 4.972608 4.003916 4.152659 3.636375 2.687144 2.615238 2.182018 2.764870 2.891589 1.096396 3.319406 3.451918 2.172394 3.728001 3.921558 3.418482 4.065919 4.236956 3.322981 0.000000 7.905679 2.880692 5.832051 5.019728 6.220855 2.167420 3.704596 2.661380 3.435396 4.124102 1.094735 4.773178 5.426773 3.914756 5.918646 6.169662 2.179713 3.442664 4.682002 3.775357 0.000000 4.985844 2.532620 6.099072 3.911020 5.351897 4.194511 2.172668 2.687197 5.033086 3.440412 5.100864 1.093048 3.963603 6.424165 2.186302 3.431091 6.472474 7.040132 4.809339 4.344183 4.934422 0.000000 8.967151 5.620768 2.366564 3.953337 6.592652 3.447072 5.437335 4.771528 2.167853 5.195486 3.913047 6.723588 6.316536 1.093299 7.616376 7.425639 3.439361 2.182394 2.712392 4.396476 5.007539 7.158691 0.000000 2.909927 4.937533 7.280136 5.362064 4.620193 6.023609 3.442417 4.685191 6.663499 3.918886 6.951061 2.181342 3.464176 8.009437 1.093879 2.165376 8.244025 8.711779 6.243187 5.015195 6.817375 2.539414 8.624970 0.000000 9.661728 5.098629 6.100972 6.218726 7.371454 3.448061 5.684817 4.678304 3.924484 5.679806 2.174603 6.963222 6.951331 3.435754 8.026353 8.003299 1.095374 2.181520 5.409595 4.901264 2.507375 7.248120 4.349730 9.019155 0.000000 10.114413 6.150103 4.796600 5.828627 7.525695 3.943535 6.350091 5.463123 3.447019 6.104701 3.442638 7.734927 7.316500 2.174472 8.718674 8.521905 2.182298 1.094978 4.692714 5.151760 4.349880 8.134520 2.518502 9.769274 2.517480 0.000000 4.054890 6.310558 5.582857 5.472409 1.015083 5.077832 4.085296 5.117896 5.093038 2.678965 5.652035 4.862889 2.097319 5.652896 4.577110 3.375467 6.157604 6.152849 5.209328 2.476686 6.030725 5.938112 6.030866 5.517054 6.850615 6.842140 0.000000 2.573121 6.957781 6.688176 6.194837 1.017050 6.248453 4.563664 5.896748 6.383831 3.373519 6.942249 4.842367 2.091463 7.155136 4.064976 2.664754 7.652505 7.745525 6.249928 3.699575 7.174251 5.923555 7.532725 4.756766 8.356423 8.506608 1.753118 0.000000 7.676403 5.702350 0.994751 2.377409 6.136172 4.465742 5.022894 4.897742 3.259983 4.952499 5.692897 5.811758 5.682534 3.742066 6.432940 6.360142 5.978683 5.151051 1.962541 4.735136 6.618806 6.204189 3.316684 7.226856 7.055851 5.777711 5.966239 6.866636 0.000000 0.6078737 0.1919715 0.1858843 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= 214 214 214 214 214 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49256 LenC2= 8471 LenP2D= 27730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.99D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1278.45268143900 -1277.60045335201 0.852228086988 -1278.36216941397 -0.761716061957 -1278.66371822972 -0.301548815747 -1278.82245990166 -0.158741671941 -1278.83778702451 -0.015327122854 -1278.84593064665 -0.008143622137 -1278.84797624049 -0.002045593845 -1278.84809458328 -0.000118342789 -1278.84811530106 -0.000020717774 -1278.84811763914 -0.000002338082 -1278.84827719906 -0.000159559926 -1278.84827566616 0.000001532903 -1278.84827777473 -0.000002108573 -1278.84827773639 0.000000038345 -1278.84827782579 -0.000000089402 -1278.84827783003 -0.000000004238 -1278.84827783029 -0.000000000258 -1278.84827783031 -0.000000000020 -1278.84827783035 -0.000000000046 -1278.84827783 20 1.274995616951e+03 -5.930898889237e+03 1.914353179913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340108. IVT= 164232 IEndB= 164232 NGot= 4160749568 MDV= 3875661081 LenX= 3875661081 LenY= 3875613116 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60019016e-01 1.94806032e+00 -1.29091245e+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 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 0.039320241 0.011579933 -0.015347636 -0.014153916 -0.026744457 0.030964649 -0.011938724 0.014857859 -0.027057309 0.015601043 -0.027232599 0.007536364 0.002015699 -0.013937737 0.010610104 0.015690667 -0.005678912 0.009520651 -0.002716875 0.012461324 -0.009278823 0.007434340 -0.006821659 -0.000205046 -0.013315451 0.005396558 -0.015220098 -0.003724067 0.000525889 0.000081962 -0.003277587 0.012191976 0.009683545 0.013788649 -0.013560705 0.008701998 0.001903256 0.039827321 -0.031273709 -0.015587895 0.008808868 -0.007281944 -0.000858144 -0.006106565 0.005005105 -0.017603564 -0.017080026 0.016092521 -0.003401531 0.010450318 0.007792672 -0.009046491 0.005005156 -0.003859041 0.002625729 -0.000620139 0.008580251 -0.005816742 0.002295581 -0.000550207 0.004464324 -0.000600209 0.003951283 -0.006073047 -0.002264423 0.002249543 0.001312054 -0.004154727 -0.005000730 0.005534704 -0.001273093 0.000027684 -0.001648068 0.005204242 0.003651513 -0.004969950 0.003222503 -0.001858859 -0.001764577 0.001977497 -0.001366614 0.003469509 0.002422558 -0.002488031 0.002736412 -0.010152332 -0.003661797 0.039827321 0.012129399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1278.87357854895 -1278.87360615388 -0.000027604937 -1278.87360619088 -0.000000037001 -1278.87360625980 -0.000000068916 -1278.87360633204 -0.000000072235 -1278.87360634032 -0.000000008288 -1278.87360634061 -0.000000000283 -1278.87360634064 -0.000000000037 -1278.87360634063 0.000000000016 -1278.87360634 9 1.273656417222e+03 -5.888752159282e+03 1.894128874803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340108. IVT= 164232 IEndB= 164232 NGot= 4160749568 MDV= 3875661081 LenX= 3875661081 LenY= 3875613116 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712832 -18.819325 -18.775152 -18.755727 -14.020476 -10.047613 -9.995255 -9.972732 -9.968202 -9.947876 -9.942413 -9.933468 -9.931998 -9.930447 -9.929753 -9.923492 -9.920960 -9.918706 -9.906493 -9.191773 -7.017190 -7.003905 -7.003756 -1.025123 -0.951311 -0.944107 -0.862276 -0.806934 -0.796706 -0.767187 -0.720954 -0.711618 -0.684944 -0.675323 -0.623130 -0.591909 -0.575920 -0.565283 -0.549875 -0.519769 -0.495792 -0.488297 -0.469468 -0.440379 -0.438031 -0.429162 -0.420580 -0.417499 -0.411629 -0.405472 -0.400018 -0.394138 -0.371477 -0.370779 -0.355774 -0.347845 -0.341168 -0.335590 -0.335019 -0.327682 -0.321775 -0.297099 -0.286580 -0.280935 -0.277876 -0.253791 -0.251876 -0.242739 -0.228427 -0.204961 -0.186437 -0.105937 -0.091870 -0.061206 -0.037053 -0.022611 -0.012228 0.000682 0.031464 0.054509 0.084471 0.088449 0.100569 0.103474 0.114250 0.118346 0.122491 0.138934 0.140549 0.145861 0.159103 0.170870 0.176323 0.194303 0.198940 0.200259 0.201648 0.219637 0.226304 0.235032 0.252147 0.254256 0.262883 0.273312 0.276715 0.282091 0.286946 0.300607 0.303349 0.321062 0.329003 0.336086 0.340792 0.344087 0.349415 0.360203 0.361503 0.365539 0.371246 0.378210 0.380125 0.385513 0.389961 0.399609 0.405599 0.410190 0.413428 0.426916 0.428077 0.433051 0.452224 0.460337 0.471197 0.472807 0.485229 0.494363 0.502513 0.514521 0.523761 0.538770 0.553166 0.559493 0.576410 0.592867 0.600707 0.610421 0.623997 0.625060 0.639141 0.654396 0.662930 0.679188 0.688639 0.692097 0.714484 0.729162 0.736765 0.750878 0.765537 0.785854 0.810763 0.818825 0.822858 0.829856 0.865162 0.884403 0.899477 0.904813 0.915791 0.926189 0.955008 0.965135 0.982397 0.999447 1.019098 1.033658 1.041888 1.062156 1.076674 1.105785 1.126601 1.132449 1.156608 1.179785 1.195173 1.215726 1.236939 1.306835 1.341730 1.399841 1.459986 1.469526 1.627779 1.690303 1.749356 5.868425 5.904983 5.915837 8.813692 22.236128 22.389046 22.477243 22.535428 22.554597 22.562038 22.575980 22.614569 22.650376 22.674606 22.680046 22.702025 22.763862 22.775133 31.484239 41.457841 41.534403 41.565969 217.716149 137.016909 29.116160 29.116615 29.116839 22.046808 15.955791 15.954817 15.956458 15.955517 15.953288 15.952670 15.955673 15.954119 15.955638 15.954382 15.953576 15.954582 15.953338 15.954323 21.398225 20.479708 20.496952 20.497773 2.505112 2.616458 2.846202 1.845173 1.535203 2.213374 2.059973 1.665595 1.679640 1.820866 1.830322 1.761213 1.720737 1.475799 1.587061 1.711469 1.523132 1.329219 1.360167 1.651061 1.519398 1.640526 1.495310 2.049012 1.643578 1.477573 1.493185 1.476397 1.401723 1.667286 1.504756 1.885883 1.436365 1.726245 1.671530 1.569420 1.543138 1.607446 1.898150 2.149931 2.358254 1.654101 1.400514 1.287924 2.320218 1.629341 2.351455 1.581614 1.853559 1.862529 1.458038 1.508413 2.689454 1.946146 1.907137 1.594290 1.327507 1.837619 1.449474 1.498362 1.617275 1.352843 1.226627 1.489600 1.612988 1.491366 1.672092 1.448629 1.650062 1.594488 1.361730 1.862415 1.323462 1.550151 1.186162 1.118723 1.269167 1.373059 1.581990 2.083407 1.701610 1.357737 1.660476 1.325541 1.417177 1.693649 1.482442 1.886849 1.835479 1.600133 1.890662 1.625979 1.886492 1.662675 1.849278 1.613888 1.814352 2.023100 2.090433 2.165982 2.102980 2.083677 1.893130 2.200229 1.895287 2.040453 2.006668 1.940794 2.164671 2.068366 2.407345 1.770198 2.546142 1.990985 2.401474 2.146094 2.571535 2.341461 1.866377 1.983254 2.639032 2.303502 3.268919 2.143670 2.954299 2.365276 2.685554 2.681604 2.534529 2.490220 3.058228 2.599183 2.687693 2.595933 2.705250 2.560856 2.655321 2.626715 2.801777 2.681782 2.850859 2.651235 2.812538 2.885665 2.851385 2.861579 2.783988 2.845545 2.806082 2.925695 2.968436 2.940605 2.995241 2.955384 3.064875 2.937580 2.899041 3.388663 2.648622 2.994368 2.896144 2.840385 2.764063 3.018761 2.739130 2.902915 3.119840 3.081631 3.266234 4.776237 5.150205 5.275527 16.518220 16.578833 16.515304 34.865596 57.412070 57.406281 57.405546 57.411274 57.405065 57.405329 57.407020 57.402358 57.394087 57.387979 57.399497 57.398179 57.384786 57.382985 80.071156 105.852380 105.842158 105.841286 561.938405 1.273656417222D+03 PT3697.900S 2017-05-30T12:26:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 -0.001328 -0.170877 -0.415598 -0.215768 -0.718870 0.239507 0.418385 -0.026044 0.130527 -0.536637 -0.373187 -0.427582 0.664881 -0.345330 -0.200304 -0.445147 -0.235431 -0.232044 0.065739 0.247619 0.267346 0.284885 0.272589 0.254932 0.243690 0.241342 0.311481 0.313390 0.387833 0.00000 -10.04761 -9.99526 -9.97273 -9.96820 -9.94788 -9.94241 -9.93347 -9.93200 -9.93045 -9.92975 -9.92349 -9.92096 -9.91871 -9.90649 -9.19177 -7.01719 -7.00390 -7.00376 -1.02512 -0.95131 -0.94411 -0.86228 -0.80693 -0.79671 -0.76719 -0.72095 -0.71162 -0.68494 -0.67532 -0.62313 -0.59191 -0.57592 -0.56528 -0.54987 -0.51977 -0.49579 -0.48830 -0.46947 -0.44038 -0.43803 -0.42916 -0.42058 -0.41750 -0.41163 -0.40547 -0.40002 -0.39414 -0.37148 -0.37078 -0.35577 -0.34784 -0.34117 -0.33559 -0.33502 -0.32768 -0.32177 -0.29710 -0.28658 -0.28094 -0.27788 -0.25379 -0.25188 -0.24274 -0.22843 -0.20496 -0.18644 -0.10594 -0.09187 -0.06121 -0.03705 -0.02261 -0.01223 0.00068 0.03146 0.05451 0.08447 0.08845 0.10057 0.10347 0.11425 0.11835 0.12249 0.13893 0.14055 0.14586 0.15910 0.17087 0.17632 0.19430 0.19894 0.20026 0.20165 0.21964 0.22630 0.23503 0.25215 0.25426 0.26288 0.27331 0.27671 0.28209 0.28695 0.30061 0.30335 0.32106 0.32900 0.33609 0.34079 0.34409 0.34941 0.36020 0.36150 0.36554 0.37125 0.37821 0.38012 0.38551 0.38996 0.39961 0.40560 0.41019 0.41343 0.42692 0.42808 0.43305 0.45222 0.46034 0.47120 0.47281 0.48523 0.49436 0.50251 0.51452 0.52376 0.53877 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0.03009 -0.02372 0.00831 0.01810 0.01402 0.02220 -0.00175 0.01950 -0.00343 0.00121 -0.01270 -0.00135 0.00290 -0.00083 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 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 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 0.74383 1.22403 0.97460 1.01032 1.08568 0.93248 1.78536 1.80230 1.79988 0.22874 0.22756 0.22785 0.70087 0.91508 0.88330 0.63738 0.96415 0.92185 1.13256 0.85911 0.97833 0.87429 1.33595 1.00233 1.01942 0.43162 0.30577 0.25885 1.13236 0.85938 0.95229 0.89319 1.23738 1.17404 1.03455 0.47931 0.40429 0.27201 1.13255 0.85911 0.97696 0.86878 1.03315 1.08220 1.25369 0.29865 0.29315 0.42948 1.15901 0.83142 0.81015 0.75464 1.00208 1.05699 1.10133 0.24054 0.34364 0.39852 1.17438 0.81373 0.75561 0.46128 0.86273 0.84096 0.88684 0.00817 0.06701 -0.11832 1.17437 0.81388 0.75701 0.43197 0.89720 0.86524 0.84145 -0.09340 -0.12408 -0.00172 1.17460 0.81364 0.78808 0.42317 0.92261 0.74596 0.79909 0.08457 0.16007 0.10335 1.17432 0.81384 0.75029 0.48114 0.88037 0.85259 0.88252 0.01516 0.07789 -0.02973 1.17429 0.81396 0.74240 0.59027 0.90075 0.88678 0.84969 0.11681 0.22713 0.23380 1.17440 0.81400 0.75524 0.55110 0.85356 0.83791 0.91855 0.11666 0.13263 0.20523 1.17435 0.81406 0.74993 0.55861 0.89287 0.87832 0.84931 0.07954 0.20577 0.21154 1.17439 0.81401 0.76571 0.27647 0.93067 0.82516 0.81721 -0.31869 -0.00048 0.08406 1.17440 0.81397 0.75484 0.57099 0.84970 0.83004 0.92468 0.13109 0.11936 0.16717 1.17438 0.81405 0.75329 0.53148 0.94014 0.85428 0.82391 0.11287 0.10508 0.11185 1.17444 0.81392 0.73668 0.73980 0.74480 0.91690 0.88321 -0.03817 0.18446 0.21031 1.17444 0.81411 0.75886 0.53231 0.84907 0.84567 0.90092 0.10015 0.18454 0.06524 1.17441 0.81413 0.75513 0.54256 0.87132 0.84524 0.89025 0.17933 0.14553 0.00464 1.17462 0.81374 0.80292 0.26973 0.78201 0.86016 0.80133 0.15008 0.15868 0.10051 0.51327 0.24559 0.51297 0.22173 0.50954 0.21253 0.51105 0.20739 0.51151 0.23540 0.51459 0.24606 0.51463 0.24696 0.49440 0.19200 0.48759 0.19163 0.47138 0.14008 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 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 -0.065272 -0.198233 -0.438793 -0.227709 -0.698336 0.247598 0.438091 -0.015138 0.101587 -0.535869 -0.359278 -0.414298 0.631484 -0.336237 -0.221333 -0.366341 -0.225311 -0.222545 0.086227 0.241141 0.265298 0.277938 0.281563 0.253093 0.239350 0.238407 0.313598 0.320780 0.388538 0.00000 -6.68141517e-01 1.72990666e+00 -1.37496690e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6982 4.3970 -3.4948 5.8678 -109.8159 -109.2690 -111.5272 -4.9733 1.4885 3.5183 0.3881 0.9351 -1.3231 -4.9733 1.4885 3.5183 -174.5611 -5.7094 -16.3072 -40.4183 16.1377 2.7738 -39.4402 1.4679 -14.1726 -41.1449 -5714.0535 -1023.4122 -1195.4066 -50.3779 213.9717 86.1714 11.2614 194.2903 116.4707 -992.0387 -1112.2291 -293.0478 -41.0255 46.6166 56.2109 0 -1278.8736063 6.145E-9 7.446E-6 0.2885408,0.6951883,-0.9837291,-3.6975403,1.10669,2.615796 C01 [X(C14H10Cl1N1O3)] -0.6681415 1.7299067 -1.3749669 @ -0.000013024 -0.000005530 0.000001388 -0.000002440 -0.000013422 0.000016087 -0.000007761 0.000008030 -0.000013397 -0.000005992 0.000003830 -0.000007933 0.000003233 -0.000000328 0.000003089 0.000008657 -0.000009532 0.000003371 -0.000012654 -0.000008055 0.000002973 0.000008347 0.000013476 -0.000025257 -0.000006988 0.000007258 -0.000004646 0.000006881 0.000000486 -0.000002919 -0.000005311 0.000007243 0.000003177 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AuxInfo=1/0/N:17,18,11,14,12,15,10,7,6,9,16,13,8,19,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s6s7;s6;s7;s6;s7;s5s10;s9;s12;s1s13s15;s11;s14s17;s3s4s9;s10;s11;s12;s14;s15;s17;s18;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000067037 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H10ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.60769999999985 0 1 AuxInfo=1/0/N:17,18,11,14,12,15,10,7,6,9,16,13,8,19,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s6s7;s6;s7;s6;s7;s5s10;s9;s12;s1s13s15;s11;s14s17;s3s4s9;s10;s11;s12;s14;s15;s17;s18;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14355.inp" -scrdir="/scratch/" chk=000067037-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000067037 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 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 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 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 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| 0.000132 0.000036 0.111150 0.031813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.181974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.0932927692 218 508 218 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 265.60769999999985 AuxInfo=1/0/N:17,18,11,14,12,15,10,7,6,9,16,13,8,19,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s6s7;s6;s7;s6;s7;s5s10;s9;s12;s1s13s15;s11;s14s17;s3s4s9;s10;s11;s12;s14;s15;s17;s18;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.855881 0.000000 7.703773 5.282422 0.000000 6.493103 3.457132 2.320103 0.000000 3.046070 6.110215 5.865685 5.389160 0.000000 7.026333 2.401238 3.725388 2.945349 5.255824 0.000000 4.631183 2.416441 4.679089 3.013232 3.750274 2.606698 0.000000 6.127629 1.266278 4.406061 2.790229 4.996645 1.522089 1.497156 0.000000 7.396478 3.520695 2.408208 2.445262 5.399316 1.426658 3.373084 2.607945 0.000000 4.111700 3.678068 4.546083 3.498295 2.457351 2.991398 1.414643 2.539475 3.447962 0.000000 7.877017 3.031185 4.853356 4.347046 5.944186 1.415887 3.593482 2.503746 2.446729 3.855521 0.000000 4.113763 2.857262 5.666239 3.678466 4.259031 3.888914 1.420405 2.505851 4.648347 2.457965 4.840967 0.000000 2.800855 4.877488 5.436325 4.463589 1.388318 4.413650 2.475094 3.851820 4.754317 1.424056 5.232415 2.870787 0.000000 8.497968 4.730317 2.757846 3.686415 6.167969 2.465876 4.679263 3.893201 1.419933 4.530971 2.820120 6.012553 5.771451 0.000000 2.799567 4.257095 6.391608 4.581384 3.751928 5.046750 2.442479 3.799890 5.671145 2.825238 5.981205 1.407187 2.484893 6.986378 0.000000 1.832627 5.058774 6.275663 4.892671 2.455772 5.233226 2.798559 4.295128 5.694002 2.423400 6.121026 2.429508 1.424552 6.867090 1.405200 0.000000 8.913112 4.376276 5.033683 5.144422 6.645549 2.460352 4.836261 3.821703 2.829162 4.844130 1.412194 6.157516 6.166232 2.441382 7.234472 7.219315 0.000000 9.191641 5.079659 4.165955 4.881665 6.742587 2.848558 5.281583 4.368381 2.455474 5.126961 2.449066 6.655615 6.399866 1.408986 7.672164 7.546139 1.414635 0.000000 7.017839 3.882323 1.405381 1.253914 5.361778 2.520074 3.431460 3.023102 1.488184 3.574007 3.807912 4.443031 4.661453 2.520860 5.340039 5.411378 4.314751 3.814758 0.000000 4.972608 4.003916 4.152659 3.636375 2.687143 2.615238 2.182019 2.764870 2.891590 1.096396 3.319406 3.451918 2.172394 3.728002 3.921558 3.418481 4.065919 4.236956 3.322981 0.000000 7.905679 2.880693 5.832051 5.019728 6.220854 2.167421 3.704597 2.661380 3.435396 4.124103 1.094735 4.773178 5.426773 3.914756 5.918645 6.169662 2.179714 3.442664 4.682003 3.775358 0.000000 4.985843 2.532620 6.099072 3.911020 5.351896 4.194511 2.172668 2.687198 5.033086 3.440411 5.100864 1.093048 3.963602 6.424165 2.186302 3.431091 6.472474 7.040132 4.809339 4.344183 4.934422 0.000000 8.967151 5.620768 2.366564 3.953337 6.592652 3.447073 5.437335 4.771528 2.167853 5.195486 3.913047 6.723588 6.316536 1.093299 7.616376 7.425639 3.439361 2.182394 2.712392 4.396477 5.007539 7.158691 0.000000 2.909927 4.937533 7.280137 5.362064 4.620194 6.023609 3.442417 4.685191 6.663499 3.918886 6.951062 2.181342 3.464176 8.009437 1.093879 2.165376 8.244026 8.711780 6.243188 5.015196 6.817376 2.539414 8.624970 0.000000 9.661728 5.098629 6.100972 6.218726 7.371453 3.448061 5.684818 4.678304 3.924485 5.679806 2.174603 6.963222 6.951331 3.435754 8.026352 8.003299 1.095374 2.181521 5.409595 4.901264 2.507375 7.248121 4.349730 9.019155 0.000000 10.114413 6.150103 4.796600 5.828626 7.525694 3.943535 6.350091 5.463122 3.447019 6.104701 3.442637 7.734926 7.316499 2.174472 8.718673 8.521905 2.182297 1.094978 4.692714 5.151760 4.349880 8.134520 2.518502 9.769274 2.517480 0.000000 4.054890 6.310557 5.582856 5.472409 1.015083 5.077831 4.085296 5.117895 5.093038 2.678964 5.652035 4.862888 2.097320 5.652895 4.577110 3.375467 6.157604 6.152849 5.209328 2.476686 6.030725 5.938112 6.030865 5.517054 6.850615 6.842139 0.000000 2.573121 6.957781 6.688176 6.194838 1.017050 6.248453 4.563664 5.896748 6.383832 3.373519 6.942249 4.842367 2.091464 7.155136 4.064976 2.664754 7.652505 7.745525 6.249928 3.699574 7.174251 5.923555 7.532725 4.756766 8.356423 8.506608 1.753118 0.000000 7.676403 5.702350 0.994751 2.377410 6.136172 4.465743 5.022894 4.897742 3.259984 4.952499 5.692897 5.811759 5.682534 3.742066 6.432940 6.360142 5.978683 5.151050 1.962541 4.735136 6.618806 6.204190 3.316684 7.226856 7.055851 5.777711 5.966238 6.866636 0.000000 C14H10ClNO3 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 0 265.60769999999985 AuxInfo=1/0/N:17,18,11,14,12,15,10,7,6,9,16,13,8,19,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s6s7;s6;s7;s6;s7;s5s10;s9;s12;s1s13s15;s11;s14s17;s3s4s9;s10;s11;s12;s14;s15;s17;s18;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6078737 0.1919715 0.1858843 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49256 LenC2= 8471 LenP2D= 27730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.99D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1278.50440387205 -1277.66733860304 0.837065269014 -1278.32815724081 -0.660818637769 -1278.61300111571 -0.284843874896 -1278.84975788485 -0.236756769143 -1278.85771885554 -0.007960970693 -1278.87113234274 -0.013413487203 -1278.87353652481 -0.002404182064 -1278.87362876459 -0.000092239779 -1278.87364110319 -0.000012338605 -1278.87365366780 -0.000012564605 -1278.87365063600 0.000003031798 -1278.87365453177 -0.000003895767 -1278.87365447396 0.000000057808 -1278.87365459071 -0.000000116749 -1278.87365459888 -0.000000008177 -1278.87365459920 -0.000000000320 -1278.87365459927 -0.000000000070 -1278.87365459929 -0.000000000020 -1278.87365460 19 1.273656160492e+03 -5.888751832498e+03 1.894128724637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340464. IVT= 164588 IEndB= 164588 NGot= 4160749568 MDV= 3875660725 LenX= 3875660725 LenY= 3875612760 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749056 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184655. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.16D-14 1.11D-09 XBig12= 5.45D+02 1.12D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.16D-14 1.11D-09 XBig12= 1.40D+02 2.04D+00. 87 vectors produced by pass 2 Test12= 1.16D-14 1.11D-09 XBig12= 6.15D-01 9.77D-02. 87 vectors produced by pass 3 Test12= 1.16D-14 1.11D-09 XBig12= 5.46D-04 2.71D-03. 79 vectors produced by pass 4 Test12= 1.16D-14 1.11D-09 XBig12= 1.28D-07 2.68D-05. 16 vectors produced by pass 5 Test12= 1.16D-14 1.11D-09 XBig12= 1.42D-11 2.94D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.11D-09 XBig12= 2.27D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 446 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.012 -2.128 164.384 27.713 12.159 142.928 424.566 -5.868 374.295 70.236 59.943 292.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1545.400S 2017-05-30T12:29:50.000+02:00 -100.71284 -18.81932 -18.77515 -18.75572 -14.02047 -10.04762 -9.99526 -9.97273 -9.96820 -9.94789 -9.94243 -9.93348 -9.93201 -9.93046 -9.92976 -9.92349 -9.92096 -9.91870 -9.90649 -9.19178 -7.01719 -7.00391 -7.00376 -1.02512 -0.95131 -0.94411 -0.86227 -0.80695 -0.79670 -0.76718 -0.72096 -0.71162 -0.68494 -0.67532 -0.62313 -0.59191 -0.57592 -0.56529 -0.54988 -0.51977 -0.49581 -0.48829 -0.46947 -0.44038 -0.43803 -0.42917 -0.42058 -0.41750 -0.41163 -0.40547 -0.40002 -0.39414 -0.37148 -0.37078 -0.35577 -0.34785 -0.34117 -0.33559 -0.33502 -0.32768 -0.32178 -0.29710 -0.28658 -0.28094 -0.27788 -0.25379 -0.25188 -0.24274 -0.22843 -0.20496 -0.18644 -0.10594 -0.09187 -0.06121 -0.03705 -0.02261 -0.01223 0.00068 0.03147 0.05451 0.08447 0.08842 0.10058 0.10347 0.11425 0.11835 0.12249 0.13893 0.14054 0.14586 0.15911 0.17086 0.17632 0.19433 0.19895 0.20027 0.20166 0.21965 0.22630 0.23504 0.25216 0.25427 0.26290 0.27332 0.27672 0.28209 0.28693 0.30061 0.30337 0.32107 0.32899 0.33608 0.34080 0.34408 0.34943 0.36021 0.36150 0.36553 0.37123 0.37816 0.38012 0.38548 0.38995 0.39961 0.40558 0.41020 0.41342 0.42694 0.42807 0.43302 0.45223 0.46036 0.47118 0.47280 0.48522 0.49436 0.50251 0.51455 0.52377 0.53877 0.55317 0.55951 0.57640 0.59286 0.60069 0.61042 0.62399 0.62506 0.63914 0.65441 0.66293 0.67920 0.68864 0.69209 0.71447 0.72917 0.73678 0.75089 0.76555 0.78586 0.81078 0.81882 0.82286 0.82986 0.86517 0.88438 0.89948 0.90482 0.91581 0.92620 0.95501 0.96513 0.98238 0.99945 1.01911 1.03366 1.04188 1.06215 1.07668 1.10577 1.12664 1.13247 1.15665 1.17979 1.19520 1.21574 1.23697 1.30684 1.34171 1.39984 1.45999 1.46953 1.62776 1.69032 1.74934 5.86844 5.90500 5.91587 8.81371 22.23612 22.38904 22.47724 22.53543 22.55459 22.56203 22.57598 22.61457 22.65037 22.67460 22.68004 22.70203 22.76385 22.77513 31.48424 41.45785 41.53441 41.56597 217.71615 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 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 -0.065287 -0.198274 -0.438795 -0.227668 -0.698324 0.247622 0.437812 -0.014842 0.101417 -0.535534 -0.359235 -0.414433 0.631391 -0.336203 -0.221344 -0.366273 -0.225267 -0.222593 0.086139 0.241110 0.265286 0.277970 0.281533 0.253099 0.239349 0.238440 0.313592 0.320781 0.388532 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 -0.065287 -0.198274 -0.050263 -0.227668 -0.063950 0.247622 0.437812 -0.014842 0.101417 -0.294424 -0.093949 -0.136463 0.631391 -0.054671 0.031755 -0.366273 0.014082 0.015847 0.086139 0.00000 -5.97282046e-01 -1.71063842e+00 -1.43075760e+00 2.40012254e+02 -2.12780483e+00 1.64383701e+02 2.77128110e+01 1.21594774e+01 1.42927589e+02 -3.9777 -0.0012 0.0005 0.0012 3.6038 11.4044 17.7118 33.8799 49.2098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9361 33.7418 49.2019 68.6863 97.1728 115.4440 125.7551 182.1378 193.9360 231.5744 239.7838 255.7350 283.6222 316.3893 373.3880 378.3402 390.5401 402.1457 412.2545 427.3801 458.2956 498.5685 519.3299 554.6620 561.0814 588.8911 590.1110 601.0019 647.5435 684.8590 693.8844 709.8807 729.9385 761.2066 781.3757 791.7576 827.3373 868.3890 881.0671 898.7367 959.5900 966.3370 975.8307 1000.6442 1004.7114 1005.6845 1041.6008 1056.2421 1100.0305 1142.1674 1146.7196 1163.5509 1178.5968 1242.0155 1271.0840 1279.5577 1319.0835 1321.8723 1379.2113 1397.1990 1427.4900 1432.7508 1474.2445 1485.3498 1551.3533 1574.3636 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