Gaussian 09 GINC-KIMIK2123 CBGUSER 000081308 EM64L-G09RevD.01 11-Jun-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 193.58809999999994 0 1 AuxInfo=1/0/N:12,7,8,11,14,10,9,5,13,4,6,3,1,2/E:(2,3)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28ClNCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s4;s6;s2;s5;s1s9;s10s13;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20234.inp" -scrdir="/scratch/" chk=000081308.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 000081308 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 13 5 6 11 4 5 7 8 6 9 12 10 15 16 17 18 19 20 13 21 14 22 23 24 25 26 27 14 28 1.7222 1.3964 1.3983 1.4474 1.5221 1.5547 1.5349 1.5349 1.4081 1.3868 1.3419 1.3862 1.0957 1.0963 1.0968 1.0962 1.0957 1.0968 1.3948 1.0852 1.3983 1.085 1.0957 1.0957 1.094 1.0837 1.0848 1.4029 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 5 5 7 3 3 6 2 2 3 2 2 4 3 3 3 15 15 16 3 3 3 18 18 19 4 4 13 6 6 14 2 2 2 23 23 24 5 5 26 1 1 9 10 10 13 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 6 11 11 5 7 8 7 8 8 6 9 9 3 12 12 4 10 10 15 16 17 16 17 17 18 19 20 19 20 20 13 21 21 14 22 22 23 24 25 24 25 25 26 27 27 9 14 14 13 28 28 110.4368 128.8806 120.6815 101.2541 110.4179 110.4097 111.7475 111.716 110.9278 109.1375 129.2889 121.5736 108.6926 128.2362 123.0711 110.4788 129.4296 120.0916 111.4341 111.3454 111.5932 107.3397 107.646 107.255 111.3492 111.4468 111.6032 107.3241 107.2473 107.6409 118.2052 120.5665 121.2283 118.7089 121.6771 119.614 110.6973 110.7176 112.3165 108.6891 107.1511 107.0965 121.9716 121.1718 116.8566 119.7495 119.6724 120.5781 120.8426 118.8121 120.3453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 11 5 5 11 11 5 5 5 6 6 6 5 5 7 7 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 9 9 3 3 6 6 2 2 3 3 2 2 4 4 4 4 21 21 6 6 22 22 1 1 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 5 5 5 5 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 3 12 3 12 4 10 4 10 23 24 25 23 24 25 6 9 6 9 6 9 2 12 2 12 2 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 10 2 10 13 21 13 21 26 27 26 27 14 22 14 22 1 14 1 14 13 28 13 28 10 28 10 28 0.1264 -179.8223 179.7538 -0.1949 -0.0652 179.8969 -179.7279 0.2342 -118.9534 120.4416 0.7718 60.6406 -59.9644 -179.6341 0.0934 -179.8924 -118.4081 61.6062 118.5551 -61.4306 -0.1314 179.8205 117.4067 -62.6414 -117.6465 62.3054 177.7906 -62.3957 57.4181 65.9086 -174.2777 -54.4639 -59.4749 60.3389 -179.8473 62.3838 -177.8111 -57.4296 174.2433 -65.9516 54.43 -60.3555 59.4496 179.8312 -0.0257 -179.9918 179.9614 -0.0048 179.9888 -0.0104 0.0046 -179.9946 -0.0292 179.9853 -179.9712 0.0434 -179.9594 0.0282 -0.0004 179.9872 179.9994 0.0007 -0.0014 179.9999 0.0056 179.9988 -179.9822 0.011 179.9955 0.0023 -0.0058 -179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 168 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6346 LenP2D= 21569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.56D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00320 0.00629 0.01053 0.01318 0.01452 0.01540 0.01753 0.02000 0.02078 0.02107 0.02112 0.02196 0.02209 0.02215 0.02856 0.02858 0.04455 0.05500 0.05519 0.05586 0.05587 0.06028 0.07402 0.07545 0.07879 0.11796 0.14135 0.15146 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16063 0.16100 0.16606 0.18972 0.22517 0.24011 0.24815 0.24999 0.25140 0.25382 0.26691 0.27858 0.28960 0.28978 0.30147 0.34034 0.34045 0.34094 0.34126 0.34155 0.34160 0.34164 0.34236 0.34553 0.34998 0.35346 0.35406 0.35449 0.35859 0.38267 0.39260 0.42537 0.43344 0.44446 0.44945 0.45962 0.46759 0.50455 0.58229 RFO step: Lambda=-1.89828252D-07. 1 2 0.00035041 0.00000015 0.00000014 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.45983 2.68414 2.66062 2.75713 2.89606 2.93854 2.93799 2.93784 2.68657 2.64568 2.57486 2.66640 2.08790 2.08936 2.08565 2.08935 2.08789 2.08564 2.67676 2.06806 2.68063 2.06749 2.09300 2.09281 2.07765 2.06591 2.06430 2.65893 2.06720 1.93863 2.20334 2.14121 1.77981 1.94313 1.94337 1.93440 1.93478 1.92444 1.90763 2.27272 2.10284 1.88324 2.20926 2.19068 1.91546 2.24601 2.12171 1.92601 1.92810 1.93764 1.89116 1.88865 1.89098 1.92805 1.92615 1.93767 1.89105 1.89099 1.88864 2.05453 2.12664 2.10202 2.06066 2.12971 2.09281 1.93862 1.93724 1.91819 1.89180 1.88852 1.88799 2.15602 2.09297 2.03420 2.07086 2.07529 2.13703 2.08959 2.09879 2.09480 0.00224 -3.13957 -3.14149 -0.00011 -0.00164 3.14014 -3.14118 0.00060 -2.07577 2.10134 0.01355 1.06345 -1.04262 -3.13041 0.00097 -3.14082 -2.06269 1.07871 2.06516 -1.07662 -0.00190 3.13991 2.06798 -1.07340 -2.07221 1.06960 3.07121 -1.12104 0.97724 1.10308 -3.08916 -0.99089 -1.04590 1.04504 -3.13987 1.12051 -3.07181 -0.97775 3.08899 -1.10333 0.99073 -1.04543 1.04543 3.13949 0.00031 -3.14145 -3.14111 0.00031 -3.14148 0.00018 -0.00009 3.14156 0.00110 -3.14082 -3.14074 0.00052 3.14107 -0.00084 -0.00032 3.14095 -3.14151 -0.00011 0.00003 3.14143 0.00012 3.14156 -3.14116 0.00028 3.14149 0.00005 0.00010 -3.14134 0.00006 -0.00007 0.00006 -0.00009 0.00005 -0.00004 -0.00006 -0.00006 -0.00003 0.00006 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00008 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00005 -0.00008 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00007 -0.00007 -0.00002 0.00005 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00004 0.00000 -0.00003 -0.00003 -0.00004 0.00005 -0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00020 -0.00005 -0.00003 -0.00004 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00009 -0.00005 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00010 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00002 0.00003 -0.00001 -0.00002 -0.00004 -0.00004 0.00006 0.00006 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00007 0.00001 -0.00002 -0.00004 -0.00001 -0.00008 0.00002 0.00007 0.00005 -0.00006 0.00001 0.00004 0.00004 0.00003 0.00001 -0.00006 -0.00006 -0.00006 0.00007 -0.00001 -0.00009 -0.00007 0.00016 -0.00012 0.00001 0.00011 0.00001 -0.00001 0.00006 0.00004 -0.00001 -0.00001 -0.00006 -0.00006 0.00009 0.00002 0.00006 0.00014 0.00008 0.00012 0.00000 0.00000 -0.00005 -0.00004 0.00004 0.00005 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00004 0.00072 0.00073 0.00069 0.00073 0.00074 0.00069 0.00063 0.00064 0.00059 -0.00074 -0.00072 -0.00069 -0.00074 -0.00073 -0.00070 -0.00064 -0.00063 -0.00059 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00002 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 0.00012 -0.00012 0.00015 -0.00025 0.00018 -0.00018 -0.00022 -0.00022 -0.00008 0.00011 0.00006 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00017 -0.00002 0.00002 0.00004 0.00000 -0.00001 0.00007 0.00005 -0.00003 0.00001 -0.00005 0.00010 0.00021 -0.00031 0.00006 -0.00004 -0.00006 0.00003 0.00002 -0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00034 -0.00031 -0.00008 0.00019 -0.00011 0.00015 -0.00003 0.00012 -0.00008 -0.00003 -0.00015 -0.00002 0.00014 0.00012 -0.00007 -0.00015 -0.00003 0.00001 -0.00017 0.00015 0.00018 -0.00013 -0.00004 0.00011 -0.00002 0.00023 0.00007 -0.00019 -0.00022 -0.00021 0.00029 -0.00008 0.00002 -0.00010 0.00008 -0.00017 -0.00003 0.00020 -0.00001 0.00018 0.00024 0.00042 0.00003 -0.00003 -0.00021 -0.00027 0.00075 0.00060 0.00073 0.00103 0.00087 0.00101 0.00002 0.00002 -0.00003 -0.00004 0.00006 0.00006 -0.00001 -0.00019 -0.00001 -0.00019 0.00001 -0.00017 -0.00046 -0.00048 -0.00061 -0.00054 -0.00055 -0.00068 -0.00058 -0.00059 -0.00072 0.00047 0.00047 0.00060 0.00053 0.00052 0.00065 0.00058 0.00057 0.00070 -0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00012 0.00024 0.00010 0.00002 0.00000 -0.00004 -0.00006 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00001 0.00005 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00032 -0.00017 0.00011 -0.00028 0.00013 -0.00021 -0.00023 -0.00023 -0.00007 0.00013 -0.00003 -0.00008 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00027 -0.00006 0.00002 0.00003 -0.00002 -0.00003 0.00007 0.00006 -0.00006 -0.00001 -0.00010 0.00008 0.00025 -0.00032 0.00005 -0.00008 -0.00009 0.00010 0.00008 -0.00004 -0.00005 0.00003 0.00001 0.00000 0.00030 -0.00030 -0.00008 0.00019 -0.00011 0.00021 -0.00004 0.00013 -0.00010 -0.00004 -0.00019 -0.00003 0.00020 0.00013 -0.00009 -0.00018 -0.00004 -0.00007 -0.00015 0.00022 0.00022 -0.00020 -0.00003 0.00016 0.00002 0.00026 0.00007 -0.00025 -0.00028 -0.00027 0.00036 -0.00009 -0.00007 -0.00016 0.00024 -0.00029 -0.00002 0.00031 0.00000 0.00017 0.00030 0.00047 0.00002 -0.00004 -0.00027 -0.00032 0.00084 0.00062 0.00079 0.00117 0.00096 0.00112 0.00002 0.00003 -0.00008 -0.00008 0.00010 0.00010 -0.00001 -0.00018 -0.00004 -0.00021 0.00003 -0.00013 0.00026 0.00025 0.00008 0.00019 0.00019 0.00001 0.00005 0.00004 -0.00013 -0.00026 -0.00026 -0.00010 -0.00021 -0.00021 -0.00004 -0.00006 -0.00006 0.00011 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00008 0.00023 0.00011 0.00002 0.00000 -0.00004 -0.00006 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00001 0.00005 0.00003 -0.00001 0.00001 0.00000 0.00002 3.46015 2.68397 2.66074 2.75685 2.89620 2.93833 2.93777 2.93761 2.68649 2.64581 2.57483 2.66632 2.08790 2.08935 2.08566 2.08934 2.08789 2.08565 2.67649 2.06799 2.68065 2.06753 2.09298 2.09277 2.07772 2.06597 2.06425 2.65891 2.06710 1.93871 2.20358 2.14089 1.77986 1.94305 1.94327 1.93450 1.93486 1.92440 1.90758 2.27275 2.10285 1.88324 2.20957 2.19038 1.91539 2.24620 2.12160 1.92622 1.92807 1.93777 1.89106 1.88861 1.89079 1.92802 1.92635 1.93780 1.89096 1.89080 1.88859 2.05446 2.12649 2.10224 2.06089 2.12952 2.09278 1.93877 1.93726 1.91845 1.89188 1.88827 1.88771 2.15575 2.09332 2.03411 2.07079 2.07513 2.13727 2.08930 2.09877 2.09511 0.00224 -3.13940 -3.14119 0.00035 -0.00162 3.14010 -3.14145 0.00027 -2.07494 2.10197 0.01434 1.06462 -1.04166 -3.12929 0.00099 -3.14079 -2.06277 1.07864 2.06527 -1.07652 -0.00191 3.13973 2.06794 -1.07360 -2.07217 1.06947 3.07146 -1.12078 0.97732 1.10327 -3.08897 -0.99087 -1.04585 1.04509 -3.14000 1.12025 -3.07207 -0.97784 3.08878 -1.10354 0.99069 -1.04549 1.04538 3.13960 0.00029 -3.14143 -3.14114 0.00033 -3.14147 0.00016 -0.00008 3.14154 0.00114 -3.14090 -3.14051 0.00063 3.14109 -0.00084 -0.00036 3.14089 -3.14152 -0.00013 0.00005 3.14143 0.00015 3.14157 -3.14112 0.00030 3.14148 0.00006 0.00010 -3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000024 0.002359 0.000350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.299315e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 13 5 6 11 4 5 7 8 6 9 12 10 15 16 17 18 19 20 13 21 14 22 23 24 25 26 27 14 28 1.8309 1.4204 1.4079 1.459 1.5325 1.555 1.5547 1.5546 1.4217 1.4 1.3626 1.411 1.1049 1.1056 1.1037 1.1056 1.1049 1.1037 1.4165 1.0944 1.4185 1.0941 1.1076 1.1075 1.0994 1.0932 1.0924 1.407 1.0939 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 4 4 4 5 5 7 3 3 6 2 2 3 2 2 4 3 3 3 15 15 16 3 3 3 18 18 19 4 4 13 6 6 14 2 2 2 23 23 24 5 5 26 1 1 9 10 10 13 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 6 11 11 5 7 8 7 8 8 6 9 9 3 12 12 4 10 10 15 16 17 16 17 17 18 19 20 19 20 20 13 21 21 14 22 22 23 24 25 24 25 25 26 27 27 9 14 14 13 28 28 111.0754 126.242 122.6825 101.9756 111.3333 111.3466 110.8331 110.8549 110.2622 109.2992 130.2171 120.4837 107.9018 126.5815 125.5167 109.748 128.6868 121.5652 110.3522 110.4721 111.0188 108.3555 108.2117 108.3452 110.4689 110.3602 111.0203 108.3492 108.3456 108.2109 117.7161 121.8473 120.4366 118.0673 122.0236 119.9091 111.0745 110.9957 109.9043 108.3923 108.2044 108.1741 123.5309 119.9181 116.551 118.6516 118.9055 122.4428 119.7249 120.2519 120.0232 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 5 5 11 11 5 5 5 6 6 6 5 5 7 7 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 9 9 3 3 6 6 2 2 3 3 2 2 4 4 4 4 21 21 6 6 22 22 1 1 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 5 5 5 5 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 3 12 3 12 4 10 4 10 23 24 25 23 24 25 6 9 6 9 6 9 2 12 2 12 2 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 10 2 10 13 21 13 21 26 27 26 27 14 22 14 22 1 14 1 14 13 28 13 28 10 28 10 0.1285 -179.884 -179.994 -0.0065 -0.0937 179.9167 -179.9763 0.0341 -118.9331 120.3981 0.7764 60.9311 -59.7378 -179.3594 0.0553 -179.9556 -118.1832 61.8058 118.3252 -61.6857 -0.1087 179.9037 118.4863 -61.5013 -118.7289 61.2835 175.9671 -64.2306 55.9915 63.2019 -176.9958 -56.7737 -59.9258 59.8765 -179.9014 64.2007 -176.0017 -56.0209 176.9863 -63.2161 56.7647 -59.8987 59.8989 179.8797 0.0178 -179.9918 -179.9725 0.0179 -179.9934 0.0101 -0.0054 179.9981 0.0633 -179.9556 -179.9514 0.0297 179.9702 -0.0482 -0.0183 179.9634 -179.9951 -0.0061 0.0015 179.9904 0.0067 179.9979 -179.9753 0.0159 179.9943 0.0031 0.0055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 193.58809999999994 AuxInfo=1/0/N:12,7,8,11,14,10,9,5,13,4,6,3,1,2/E:(2,3)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28ClNCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s4;s6;s2;s5;s1s9;s10s13;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.887181 0.000000 5.329822 2.399781 0.000000 3.977665 2.305634 1.522124 0.000000 6.342257 1.396449 1.554744 2.378611 0.000000 4.505505 1.398332 2.388522 1.408133 2.295444 0.000000 5.755167 3.482618 1.534936 2.510585 2.557673 3.465032 0.000000 5.753426 3.484166 1.534856 2.510395 2.557130 3.466109 2.528800 0.000000 2.701022 3.617969 2.629296 1.386751 3.749699 2.439425 3.220475 3.218972 0.000000 4.013492 2.517776 3.705014 2.421121 3.648797 1.386219 4.674084 4.674906 2.829312 0.000000 6.880620 1.447352 3.822975 3.672580 2.565589 2.472972 4.816406 4.815315 4.892439 3.022312 0.000000 7.655161 2.463817 2.548519 3.678049 1.341924 3.600367 3.158918 3.155610 5.018863 4.912794 3.136318 0.000000 1.722215 4.166187 3.854101 2.386838 4.691911 2.783432 4.488402 4.487349 1.394821 2.436117 5.178923 6.023773 0.000000 2.706684 3.741520 4.268678 2.763934 4.651085 2.395634 5.081777 5.081723 2.429898 1.398301 4.412598 5.979282 1.402868 0.000000 6.810043 4.053574 2.187644 3.473572 2.868857 4.325834 1.095704 2.788961 4.255709 5.614286 5.284045 2.985752 5.555991 6.124225 0.000000 5.304093 4.322131 2.187020 2.793558 3.516107 4.003313 1.096344 2.794732 3.013152 5.059004 5.711663 4.196203 4.311028 5.173226 1.765951 0.000000 5.826584 3.426340 2.190479 2.758088 2.781535 3.416950 1.096824 3.493379 3.472735 4.499272 4.611473 3.410271 4.533324 4.959573 1.769803 1.765892 0.000000 5.302018 4.323281 2.186924 2.793251 3.515621 4.004111 2.794860 1.096248 3.011374 5.059600 5.710558 4.193600 4.309744 5.172989 3.149172 2.613500 3.806240 0.000000 6.808462 4.055327 2.187759 3.473561 2.868758 4.326989 2.788948 1.095740 4.254527 5.615231 5.283457 2.982600 5.555143 6.124319 2.601100 3.148816 3.801043 1.765726 0.000000 5.823984 3.429220 2.190548 2.758110 2.780751 3.419118 3.493491 1.096845 3.470687 4.501059 4.609646 3.404929 4.531897 4.959838 3.800997 3.806283 4.350300 1.765745 1.769792 0.000000 2.868679 4.457083 2.912696 2.152079 4.302463 3.422716 3.185511 3.182914 1.085230 3.914493 5.813201 5.452058 2.166289 3.419994 4.137645 2.634022 3.619847 2.630730 4.135445 3.616225 0.000000 4.858854 2.848433 4.550539 3.416622 4.175176 2.162995 5.534263 5.535439 3.914154 1.085021 2.798964 5.310209 3.413937 2.152199 6.410205 6.023033 5.268196 6.023953 6.411545 5.270612 4.999372 0.000000 6.917399 2.101494 4.390967 4.057840 3.265172 2.789444 5.579970 5.157140 5.156223 3.021962 1.095672 3.871491 5.271892 4.373502 6.092815 6.398133 5.488932 6.020133 5.697155 4.724386 6.121409 2.606724 0.000000 6.912318 2.101766 4.396749 4.058466 3.273116 2.785235 5.167676 5.583006 5.155399 3.010914 1.095699 3.884295 5.266962 4.364231 5.709246 6.029261 4.737063 6.400357 6.098624 5.488412 6.122575 2.589667 1.780569 0.000000 7.881541 2.119978 4.223885 4.422789 2.740397 3.397371 5.116839 5.119545 5.733250 4.099705 1.094040 2.804932 6.165339 5.480477 5.369210 6.113141 4.938293 6.115351 5.372336 4.943171 6.571530 3.882465 1.761931 1.761333 0.000000 8.429326 2.785683 3.546636 4.493703 2.124914 4.119003 4.162127 4.159161 5.871942 5.300675 2.926021 1.083715 6.747410 6.507765 3.973318 5.226312 4.252886 5.223821 3.970594 4.247813 6.406755 5.490131 3.644054 3.657870 2.241523 0.000000 8.096089 3.429414 2.777207 4.169291 2.117668 4.399408 3.062428 3.057317 5.400324 5.764506 4.217076 1.084798 6.556062 6.707172 2.539825 4.020014 3.508962 4.016027 2.533863 3.501144 5.632167 6.267602 4.928163 4.942058 3.864701 1.847541 0.000000 2.859872 4.647609 5.354428 3.851682 5.666099 3.376984 6.139831 6.139791 3.415241 2.145809 5.099655 6.977208 2.166356 1.087748 7.190833 6.198094 5.955953 6.197864 7.190939 5.956241 4.321068 2.458716 4.935100 4.923454 6.191680 7.433167 7.748161 0.000000 1.1287677 0.4116262 0.3233851 -9.93617 -9.92693 -9.90849 -9.90753 -9.90683 -9.90548 -9.88503 -9.88501 -9.86933 -9.17865 -7.00389 -6.99045 -6.99008 -0.90704 -0.82057 -0.77193 -0.75199 -0.68623 -0.68238 -0.67542 -0.62383 -0.62053 -0.58246 -0.54516 -0.52092 -0.50715 -0.46703 -0.44434 -0.42611 -0.42401 -0.40883 -0.40331 -0.39134 -0.38446 -0.38250 -0.36453 -0.35230 -0.35197 -0.34138 -0.34045 -0.33356 -0.31756 -0.30195 -0.29395 -0.28885 -0.27329 -0.26225 -0.22888 -0.21931 -0.15843 -0.03970 -0.02635 0.00990 0.03298 0.07735 0.08309 0.09576 0.10794 0.10912 0.11945 0.12199 0.12688 0.13831 0.14184 0.14592 0.15310 0.16065 0.16454 0.16858 0.18479 0.18685 0.19445 0.19685 0.20673 0.21653 0.22559 0.22578 0.24809 0.25861 0.26674 0.27211 0.27663 0.28310 0.29348 0.30908 0.31754 0.31833 0.33261 0.35425 0.35868 0.36596 0.37382 0.37516 0.39141 0.39723 0.40349 0.40391 0.41605 0.42351 0.42713 0.43427 0.44738 0.46061 0.48564 0.48906 0.48997 0.50538 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6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74380 1.22406 0.97426 1.00987 1.08547 0.92270 1.78604 1.80064 1.80254 0.22810 0.22715 0.22768 0.71719 0.90048 0.91729 0.59040 0.89724 0.97142 1.15904 0.83114 0.81480 0.70278 0.96399 0.96612 1.19827 0.11829 0.02967 0.42669 1.17430 0.81378 0.72194 0.58928 0.85142 0.87536 0.87749 0.09711 -0.02153 0.01955 1.17430 0.81380 0.75099 0.39524 0.92237 0.90524 0.79534 -0.09519 -0.20312 0.21667 1.17443 0.81400 0.76785 0.24441 0.95202 0.81304 0.79739 -0.08468 -0.19061 0.18729 1.17430 0.81383 0.76408 0.29917 0.85207 0.94994 0.81696 -0.03390 -0.05003 0.20430 1.17424 0.81422 0.72795 0.69538 0.93098 0.90445 0.88234 0.21713 0.20802 0.16632 1.17424 0.81422 0.72795 0.69541 0.93096 0.90445 0.88241 0.21706 0.20811 0.16648 1.17429 0.81397 0.74661 0.52870 0.91745 0.94867 0.78954 0.02738 0.22691 0.22843 1.17425 0.81406 0.74513 0.51540 0.91411 0.94270 0.80880 -0.02046 0.17768 0.27068 1.17417 0.81438 0.73358 0.70573 0.95864 0.80071 0.96253 0.21761 0.09964 0.20578 1.17420 0.81433 0.72960 0.59714 0.91758 0.93084 0.84564 0.14685 0.33618 0.34061 1.17431 0.81398 0.74575 0.62891 0.81216 0.93709 0.86385 -0.04389 0.01594 0.26216 1.17435 0.81405 0.75042 0.52668 0.93889 0.91018 0.77981 0.10413 -0.02030 0.23063 0.51439 0.26259 0.51480 0.26966 0.51326 0.24949 0.51485 0.26960 0.51438 0.26269 0.51324 0.24950 0.51712 0.21854 0.51987 0.23049 0.51460 0.24746 0.51461 0.24767 0.51315 0.24333 0.51763 0.26481 0.51544 0.24624 0.51613 0.23570 -2.1904 1.5052 -0.0020 2.6577 -98.4775 -78.1646 -94.3219 0.3481 0.0108 -0.0017 -8.1562 12.1568 -4.0006 0.3481 0.0108 -0.0017 -91.0615 40.0127 0.0727 -28.4822 24.8164 0.0268 -19.7423 6.5835 0.0410 0.0101 -3153.0026 -1140.6284 -276.0922 88.1754 0.2522 41.4233 0.1419 0.0890 -0.0811 -653.4497 -592.4753 -255.7334 0.0461 0.0741 15.9028 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 0 193.58809999999994 AuxInfo=1/0/N:12,7,8,11,14,10,9,5,13,4,6,3,1,2/E:(2,3)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28ClNCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s4;s6;s2;s5;s1s9;s10s13;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.002528 0.000000 5.461408 2.406948 0.000000 4.095853 2.314319 1.532532 0.000000 6.480813 1.420383 1.555010 2.399098 0.000000 4.611017 1.407941 2.410384 1.421669 2.331960 0.000000 5.915880 3.505204 1.554719 2.549390 2.560241 3.511078 0.000000 5.915193 3.507494 1.554638 2.549526 2.560509 3.512388 2.551110 0.000000 2.800968 3.634406 2.660734 1.400033 3.784486 2.449623 3.284794 3.284146 0.000000 4.124015 2.541009 3.758601 2.472285 3.705795 1.411000 4.755520 4.756677 2.870514 0.000000 7.035644 1.459011 3.831386 3.707621 2.568373 2.515846 4.831159 4.833536 4.940365 3.080350 0.000000 7.823154 2.486133 2.595457 3.728639 1.362557 3.646717 3.195417 3.194127 5.088364 4.971095 3.096084 0.000000 1.830861 4.173486 3.894770 2.410634 4.729869 2.780175 4.567617 4.567498 1.416478 2.443626 5.223005 6.087853 0.000000 2.796825 3.778682 4.335648 2.822918 4.720798 2.426238 5.181172 5.181759 2.474784 1.418530 4.488784 6.060982 1.407044 0.000000 6.985782 4.047444 2.198345 3.506227 2.835121 4.354613 1.104867 2.797022 4.328108 5.678565 5.251778 2.976709 5.640031 6.217477 0.000000 5.480930 4.355759 2.200456 2.840731 3.523357 4.062838 1.105640 2.798770 3.093384 5.163964 5.747895 4.234476 4.418955 5.298184 1.792360 0.000000 5.962652 3.447157 2.205937 2.782919 2.792993 3.452068 1.103678 3.519730 3.514282 4.564411 4.628103 3.452561 4.587258 5.037767 1.789145 1.791279 0.000000 5.479859 4.357474 2.200341 2.840613 3.523509 4.063744 2.798879 1.105636 3.092392 5.164751 5.749769 4.233543 4.418504 5.298438 3.149693 2.591415 3.815164 0.000000 6.985090 4.049785 2.198375 3.506397 2.835699 4.355898 2.796903 1.104866 4.327549 5.679746 5.254389 2.975696 5.639924 6.218073 2.587999 3.149196 3.812234 1.792285 0.000000 5.961855 3.451138 2.205880 2.783351 2.793299 3.454499 3.519752 1.103671 3.513565 4.566678 4.632299 3.450261 4.587391 5.039089 3.812206 3.815207 4.378675 1.791276 1.789130 0.000000 2.924897 4.499353 2.976760 2.185094 4.365099 3.453400 3.281140 3.279515 1.094369 3.964686 5.879709 5.560082 2.185090 3.459844 4.256402 2.739601 3.686403 2.737376 4.254946 3.684253 0.000000 4.977821 2.876315 4.604948 3.472330 4.232902 2.196609 5.614431 5.615722 3.964548 1.094070 2.863446 5.357199 3.434355 2.181036 6.466731 6.129443 5.335129 6.130356 6.468124 5.337617 5.058650 0.000000 7.098837 2.125455 4.423739 4.119834 3.286305 2.851985 5.622814 5.199101 5.232576 3.097140 1.107570 3.843237 5.342580 4.471241 6.085856 6.463552 5.531122 6.092407 5.691261 4.766833 6.214287 2.683373 0.000000 7.085174 2.124399 4.425844 4.114784 3.293325 2.842928 5.202552 5.625518 5.224487 3.080428 1.107465 3.857169 5.329716 4.454779 5.697828 6.093737 4.769778 6.464026 6.092280 5.532749 6.208004 2.662961 1.796447 0.000000 8.010483 2.104691 4.166217 4.409754 2.675421 3.413146 5.053492 5.062049 5.738417 4.151557 1.099444 2.674809 6.183059 5.546044 5.247310 6.068456 4.889039 6.075600 5.256103 4.904062 6.591054 3.958958 1.787829 1.787402 0.000000 8.599794 2.822274 3.602106 4.552229 2.167346 4.172233 4.208587 4.207317 5.946125 5.357073 2.882552 1.093235 6.811109 6.587764 3.973374 5.276507 4.305935 5.275516 3.972438 4.303539 6.518715 5.532550 3.600625 3.618331 2.110997 0.000000 8.276562 3.455595 2.828794 4.225932 2.129461 4.452464 3.097624 3.095108 5.481179 5.835051 4.185224 1.092382 6.636270 6.802685 2.530824 4.051331 3.552326 4.049532 2.528022 3.548271 5.755038 6.326467 4.908628 4.922831 3.739987 1.859056 0.000000 2.914076 4.705220 5.428625 3.916610 5.750696 3.425146 6.244784 6.245354 3.457995 2.184590 5.206355 7.071237 2.171795 1.093916 7.290845 6.327140 6.041731 6.327370 7.291443 6.043035 4.350675 2.515181 5.064532 5.045989 6.297041 7.527397 7.853854 0.000000 1.1120154 0.3947181 0.3118404 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6327 LenP2D= 21448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.28D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -979.366082782796 -979.453438444846 -0.087355662050 -979.641320232964 -0.187881788118 -979.634867727694 0.006452505270 -979.668693013613 -0.033825285919 -979.670809168130 -0.002116154517 -979.670896340610 -0.000087172480 -979.670911808418 -0.000015467808 -979.670913369229 -0.000001560811 -979.670999247286 -0.000085878057 -979.670999514494 -0.000000267208 -979.670999434681 0.000000079813 -979.670999604284 -0.000000169603 -979.670999609499 -0.000000005215 -979.670999609738 -0.000000000239 -979.670999609823 -0.000000000085 -979.670999609837 -0.000000000014 -979.670999609812 0.000000000024 -979.670999610 18 9.764485873021e+02 -4.250899247208e+03 1.319203119188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 4160749568 MDV= 4039321895 LenX= 4039321895 LenY= 4039290478 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.61778942e-01 5.92181878e-01 -7.94503335e-04 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 17 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044867982 -0.017833908 -0.000050396 0.005065254 0.005766365 0.000127561 0.004751623 0.007184786 -0.000061553 -0.007438156 -0.004278405 0.000039174 0.006277140 -0.017490333 -0.000017811 -0.002627052 -0.007800579 -0.000012295 -0.002484946 -0.002217299 0.005896771 -0.002528436 -0.002266752 -0.005935986 -0.008437996 -0.007977802 0.000024420 0.001340743 0.015939975 0.000005156 -0.006346115 0.000814975 0.000031584 -0.017236779 0.004547871 0.000010760 -0.024258612 0.021679486 0.000049042 0.009717437 0.001822396 0.000002791 -0.006324078 -0.001798362 -0.000696713 0.004970916 -0.004169045 -0.001538935 0.000235838 0.003653380 0.003362767 0.005024140 -0.004218313 0.001549078 -0.006306753 -0.001785783 0.000701850 0.000229658 0.003655912 -0.003338229 0.002342703 -0.006502826 -0.000010328 -0.000071389 0.006630237 -0.000006703 0.003150245 0.004335264 -0.005871452 0.003263004 0.004244984 0.005728428 -0.004698881 -0.003904385 0.000035209 -0.006269991 0.004858726 -0.000023572 -0.001281311 -0.004194863 0.000003118 0.005073814 0.001304298 -0.000003735 0.044867982 0.008120382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -979.680689852865 -979.680705117191 -0.000015264326 -979.680704625049 0.000000492141 -979.680705274983 -0.000000649934 -979.680705289975 -0.000000014991 -979.680705292063 -0.000000002088 -979.680705292342 -0.000000000279 -979.680705292333 0.000000000009 -979.680705292350 -0.000000000017 -979.680705292 9 9.756704944430e+02 -4.221963468024e+03 1.305203266036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 4160749568 MDV= 4039321895 LenX= 4039321895 LenY= 4039290478 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= 15576 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 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 -100.692891 -14.040557 -9.955899 -9.948367 -9.944945 -9.939780 -9.934589 -9.916615 -9.916499 -9.915526 -9.913896 -9.891192 -9.891180 -9.877713 -9.171918 -6.997609 -6.983885 -6.983766 -0.900319 -0.799818 -0.761949 -0.745297 -0.686359 -0.679682 -0.671774 -0.622245 -0.619916 -0.581837 -0.544699 -0.520144 -0.504556 -0.463916 -0.442997 -0.422696 -0.419862 -0.407698 -0.400898 -0.391778 -0.383086 -0.381873 -0.363758 -0.352467 -0.349588 -0.341121 -0.338896 -0.332784 -0.314488 -0.299237 -0.297439 -0.292912 -0.268705 -0.259984 -0.230666 -0.221758 -0.161346 -0.045873 -0.033432 -0.007547 0.001778 0.072460 0.079108 0.089397 0.097473 0.102943 0.114585 0.116651 0.124734 0.134093 0.135879 0.139890 0.147231 0.155193 0.160770 0.161072 0.178147 0.183511 0.186689 0.193849 0.201085 0.210962 0.220873 0.224561 0.240078 0.249837 0.260108 0.269263 0.270305 0.280201 0.291866 0.301218 0.310025 0.316035 0.323542 0.347066 0.354061 0.360903 0.367147 0.368254 0.386477 0.392166 0.396200 0.399470 0.408079 0.412057 0.415067 0.428782 0.430968 0.446352 0.472769 0.481823 0.484039 0.500589 0.512880 0.520727 0.539656 0.544302 0.591601 0.594285 0.613101 0.630185 0.642829 0.653747 0.679668 0.705516 0.710954 0.727675 0.751069 0.796572 0.820077 0.871665 0.879859 0.914376 0.929241 0.939592 0.949165 0.960750 0.974335 0.991598 1.016261 1.055502 1.059380 1.075450 1.097444 1.109228 1.118813 1.139790 1.159992 1.173460 1.188127 1.205523 1.236428 1.251991 1.257778 1.282575 1.317049 1.419655 1.436030 1.528031 5.885943 5.917716 5.920713 8.831407 22.300683 22.459121 22.522541 22.547452 22.584742 22.617514 22.625767 22.676859 22.693070 22.704601 22.748240 22.797013 31.544307 217.735483 137.016901 22.045426 15.956580 15.953454 15.956773 15.957311 15.958109 15.955040 15.953755 15.952828 15.954880 15.956152 15.956628 15.955514 21.398104 20.479193 20.497588 20.497354 1.798231 1.885941 1.868421 1.905529 1.709993 1.726499 1.568707 1.346739 1.774742 1.502213 1.623342 1.517636 1.356732 1.358939 1.392204 1.460009 1.028841 1.297387 1.454493 1.109976 1.257845 1.023989 1.344894 1.161835 0.994922 1.372834 1.091293 1.679461 1.239523 1.376909 1.411134 1.454408 1.687827 2.360317 1.190903 1.546344 1.552646 1.432374 1.568014 2.646341 1.579496 1.101860 1.451886 1.207256 1.745901 1.291462 1.184759 1.179268 1.075946 1.528202 0.974178 1.300395 1.308289 1.115886 0.988007 1.343491 1.199748 1.151626 1.172740 1.033229 1.140635 1.240385 1.137200 1.294112 1.327810 2.129383 1.382550 1.442140 1.964459 1.353826 1.282508 1.612015 1.668211 1.184750 1.995666 1.693257 1.707775 1.809442 1.726644 2.027999 2.074864 1.711657 1.796038 1.362640 2.271002 2.132470 1.808741 1.723817 2.567123 2.509445 2.410569 2.018777 1.575885 1.541978 1.643707 2.613255 2.203781 2.467278 2.494073 1.847913 3.354499 2.030387 2.296681 2.274194 2.640054 3.114318 2.809288 2.277866 2.470655 2.810956 2.556425 2.905542 2.989416 2.878535 2.847433 3.092300 3.193657 2.987819 2.763869 2.933055 2.962020 2.891051 2.526676 2.743166 2.752033 2.567462 2.928799 2.582458 2.754966 3.163141 2.775532 2.889003 2.801576 2.565815 2.867912 2.653272 2.718308 3.436536 3.090266 4.194116 16.519626 16.515751 16.580391 34.869018 57.406657 57.399900 57.404116 57.396913 57.406940 57.386265 57.398209 57.398573 57.399471 57.409087 57.399248 57.386405 80.071597 561.937950 9.756704944430D+02 PT842.500S 2017-06-11T12:48:54.000+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 Cl N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.026316 -0.210793 0.001298 0.324369 0.524868 0.209273 -0.721043 -0.721291 -0.401930 -0.342369 -0.672778 -0.832971 -0.210260 -0.208831 0.223028 0.215544 0.237255 0.215548 0.222925 0.237253 0.264344 0.249638 0.237941 0.237724 0.243523 0.217552 0.238327 0.248176 0.00000 -9.93978 -9.93459 -9.91662 -9.91650 -9.91553 -9.91390 -9.89119 -9.89118 -9.87771 -9.17192 -6.99761 -6.98388 -6.98377 -0.90032 -0.79982 -0.76195 -0.74530 -0.68636 -0.67968 -0.67177 -0.62224 -0.61992 -0.58184 -0.54470 -0.52014 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1.25199 1.25778 1.28258 1.31705 1.41966 1.43603 1.52803 5.88594 5.91772 5.92071 8.83141 22.30068 22.45912 22.52254 22.54745 22.58474 22.61751 22.62577 22.67686 22.69307 22.70460 22.74824 22.79701 31.54431 217.73548 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 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 -100.69289 -14.04056 -9.95590 -9.94837 -9.94495 -9.93978 -9.93459 -9.91662 -9.91650 -9.91553 -9.91390 -9.89119 -9.89118 -9.87771 -9.17192 -6.99761 -6.98388 -6.98377 -0.90032 -0.79982 -0.76195 -0.74530 -0.68636 -0.67968 -0.67177 -0.62224 -0.61992 -0.58184 -0.54470 -0.52014 -0.50456 -0.46392 -0.44300 -0.42270 -0.41986 -0.40770 -0.40090 -0.39178 -0.38309 -0.38187 -0.36376 -0.35247 -0.34959 -0.34112 -0.33890 -0.33278 -0.31449 -0.29924 -0.29744 -0.29291 -0.26871 -0.25998 -0.23067 -0.22176 -0.16135 -0.04587 -0.03343 -0.00755 0.00178 0.07246 0.07911 0.08940 0.09747 0.10294 0.11458 0.11665 0.12473 0.13409 0.13588 0.13989 0.14723 0.15519 0.16077 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22403 0.97454 1.01036 1.08586 0.92910 1.78482 1.80018 1.80265 0.22877 0.22759 0.22800 0.69420 0.88961 0.91476 0.63256 0.92095 0.99038 1.15909 0.83113 0.81415 0.72112 0.95504 0.95821 1.19234 0.12969 0.04869 0.43047 1.17434 0.81379 0.72020 0.60786 0.84395 0.86997 0.87158 0.09203 -0.01062 0.02697 1.17433 0.81384 0.75042 0.41516 0.91417 0.89757 0.79494 -0.09836 -0.20515 0.22197 1.17449 0.81401 0.76833 0.27323 0.93920 0.80483 0.79148 -0.09303 -0.18473 0.19160 1.17435 0.81387 0.76282 0.33504 0.84253 0.94080 0.80957 -0.03287 -0.05983 0.20645 1.17428 0.81424 0.72706 0.70348 0.92538 0.89770 0.87480 0.21317 0.20345 0.16488 1.17428 0.81424 0.72706 0.70349 0.92538 0.89753 0.87501 0.21312 0.20324 0.16519 1.17433 0.81400 0.74682 0.55441 0.90561 0.94420 0.78268 0.03037 0.22378 0.23298 1.17430 0.81412 0.74392 0.53538 0.89857 0.93329 0.80693 -0.00687 0.16904 0.27627 1.17421 0.81440 0.73285 0.71305 0.94710 0.79960 0.95528 0.20407 0.10212 0.20958 1.17424 0.81436 0.72936 0.60943 0.90717 0.92549 0.84093 0.14496 0.32090 0.34544 1.17446 0.81399 0.74379 0.65809 0.76362 0.91931 0.85572 -0.03062 -0.03081 0.26139 1.17438 0.81409 0.75142 0.54263 0.93356 0.90625 0.77354 0.10103 -0.01512 0.23386 0.51067 0.27022 0.51097 0.27727 0.51033 0.25505 0.51098 0.27729 0.51067 0.27028 0.51033 0.25504 0.51200 0.22536 0.51470 0.23982 0.50978 0.25512 0.50983 0.25528 0.51161 0.24938 0.51302 0.27054 0.51201 0.25963 0.51194 0.23750 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 Cl N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.082186 -0.239923 -0.010077 0.321105 0.520604 0.207272 -0.698433 -0.698544 -0.409176 -0.344948 -0.652260 -0.812273 -0.128931 -0.215625 0.219118 0.211757 0.234620 0.211725 0.219050 0.234633 0.262648 0.245478 0.235094 0.234891 0.239014 0.216442 0.228362 0.250563 0.00000 -1.08065184e+00 6.06992197e-01 2.78279515e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7467 1.5428 0.0007 3.1504 -100.0862 -78.1373 -94.9276 1.1247 -0.0038 -0.0009 -9.0358 12.9131 -3.8772 1.1247 -0.0038 -0.0009 -111.6760 40.0392 0.0897 -29.9972 27.1316 0.0336 -22.8078 6.6470 0.0361 0.0014 -3329.8685 -1155.1462 -279.5924 101.5110 -0.4479 44.7780 0.0560 -0.4468 -0.0316 -679.7624 -620.7709 -260.5107 0.0405 -0.1052 16.2715 0 -979.6807053 5.794E-9 5.435E-5 -6.7179184,9.6005415,-2.8826232,0.8361644,-0.0028412,-0.0006504 C01 [X(C12H14Cl1N1)] -1.0806518 0.6069922 0.0002783 @ 0.000054737 -0.000012520 0.000000117 -0.000163048 -0.000039098 -0.000016089 -0.000112795 -0.000055541 -0.000000347 -0.000001954 0.000052500 -0.000000139 0.000076872 0.000133426 0.000004177 0.000047105 0.000071143 0.000019398 -0.000001751 0.000060339 -0.000088239 -0.000000469 0.000059972 0.000088662 0.000162262 0.000016944 -0.000002248 0.000006511 -0.000095205 -0.000002562 0.000138113 -0.000113492 -0.000000274 0.000013505 -0.000141036 -0.000002699 -0.000181408 -0.000035227 0.000000472 0.000106648 0.000042008 0.000000610 0.000000901 -0.000013174 0.000015243 0.000002895 -0.000002157 0.000009313 0.000006895 -0.000011532 0.000015844 0.000003256 -0.000002358 -0.000009219 0.000000485 -0.000012557 -0.000014162 0.000006746 -0.000011848 -0.000015717 -0.000026922 0.000008593 0.000000965 -0.000011095 0.000012879 -0.000001779 -0.000031640 0.000003030 -0.000007843 -0.000015570 -0.000000139 0.000000379 -0.000025051 0.000033993 0.000010307 -0.000004110 0.000022594 -0.000004162 -0.000020048 0.000025797 0.000000098 -0.000031070 0.000002666 -0.000000104 193.58809999999994 AuxInfo=1/0/N:12,7,8,11,14,10,9,5,13,4,6,3,1,2/E:(2,3)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28ClNCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s4;s6;s2;s5;s1s9;s10s13;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000081308 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.58809999999994 0 1 AuxInfo=1/0/N:12,7,8,11,14,10,9,5,13,4,6,3,1,2/E:(2,3)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28ClNCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s4;s6;s2;s5;s1s9;s10s13;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18500.inp" -scrdir="/scratch/" chk=000081308-Freq.chk nprocshared=4 mem=3GB #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 000081308 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000271 0.000077 0.025407 0.005227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.887334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.4090038127 176 404 176 55 55 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 28 28 28 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 0 193.58809999999994 AuxInfo=1/0/N:12,7,8,11,14,10,9,5,13,4,6,3,1,2/E:(2,3)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28ClNCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s4;s6;s2;s5;s1s9;s10s13;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.002528 0.000000 5.461408 2.406948 0.000000 4.095853 2.314319 1.532532 0.000000 6.480813 1.420384 1.555009 2.399098 0.000000 4.611017 1.407941 2.410384 1.421669 2.331960 0.000000 5.915880 3.505204 1.554719 2.549390 2.560241 3.511077 0.000000 5.915192 3.507494 1.554638 2.549525 2.560509 3.512387 2.551109 0.000000 2.800967 3.634406 2.660734 1.400033 3.784486 2.449623 3.284794 3.284146 0.000000 4.124014 2.541008 3.758600 2.472285 3.705794 1.411000 4.755520 4.756677 2.870514 0.000000 7.035644 1.459011 3.831386 3.707622 2.568374 2.515846 4.831160 4.833537 4.940366 3.080351 0.000000 7.823154 2.486133 2.595457 3.728639 1.362557 3.646717 3.195417 3.194127 5.088364 4.971094 3.096084 0.000000 1.830861 4.173486 3.894771 2.410634 4.729869 2.780175 4.567617 4.567498 1.416479 2.443626 5.223005 6.087853 0.000000 2.796825 3.778681 4.335648 2.822918 4.720797 2.426238 5.181171 5.181759 2.474784 1.418530 4.488784 6.060981 1.407043 0.000000 6.985782 4.047445 2.198346 3.506228 2.835122 4.354614 1.104868 2.797023 4.328108 5.678565 5.251779 2.976709 5.640032 6.217477 0.000000 5.480930 4.355759 2.200456 2.840731 3.523357 4.062839 1.105640 2.798769 3.093384 5.163964 5.747895 4.234476 4.418956 5.298184 1.792360 0.000000 5.962652 3.447157 2.205937 2.782918 2.792992 3.452067 1.103678 3.519730 3.514282 4.564410 4.628103 3.452560 4.587259 5.037766 1.789145 1.791280 0.000000 5.479858 4.357474 2.200341 2.840613 3.523509 4.063744 2.798879 1.105636 3.092391 5.164751 5.749770 4.233544 4.418504 5.298437 3.149694 2.591415 3.815165 0.000000 6.985090 4.049786 2.198375 3.506397 2.835699 4.355898 2.796903 1.104866 4.327549 5.679746 5.254390 2.975697 5.639923 6.218073 2.588000 3.149196 3.812234 1.792285 0.000000 5.961855 3.451138 2.205879 2.783351 2.793298 3.454499 3.519752 1.103672 3.513565 4.566678 4.632299 3.450261 4.587391 5.039089 3.812206 3.815207 4.378675 1.791276 1.789130 0.000000 2.924897 4.499353 2.976761 2.185094 4.365099 3.453401 3.281140 3.279515 1.094369 3.964686 5.879710 5.560082 2.185090 3.459845 4.256402 2.739601 3.686404 2.737376 4.254945 3.684254 0.000000 4.977822 2.876314 4.604948 3.472331 4.232902 2.196610 5.614431 5.615723 3.964549 1.094070 2.863446 5.357199 3.434355 2.181037 6.466731 6.129443 5.335129 6.130357 6.468124 5.337618 5.058651 0.000000 7.098838 2.125455 4.423739 4.119835 3.286306 2.851985 5.622815 5.199102 5.232577 3.097140 1.107570 3.843237 5.342581 4.471241 6.085857 6.463553 5.531122 6.092408 5.691261 4.766833 6.214288 2.683373 0.000000 7.085174 2.124399 4.425844 4.114784 3.293325 2.842929 5.202552 5.625518 5.224487 3.080428 1.107465 3.857169 5.329715 4.454778 5.697829 6.093737 4.769778 6.464026 6.092281 5.532749 6.208004 2.662960 1.796447 0.000000 8.010482 2.104691 4.166217 4.409754 2.675421 3.413146 5.053493 5.062049 5.738417 4.151556 1.099444 2.674809 6.183059 5.546044 5.247310 6.068456 4.889039 6.075601 5.256103 4.904062 6.591055 3.958957 1.787828 1.787402 0.000000 8.599794 2.822274 3.602106 4.552230 2.167346 4.172233 4.208587 4.207317 5.946126 5.357073 2.882552 1.093235 6.811110 6.587764 3.973375 5.276507 4.305935 5.275516 3.972438 4.303539 6.518716 5.532550 3.600625 3.618331 2.110997 0.000000 8.276563 3.455597 2.828794 4.225932 2.129462 4.452464 3.097624 3.095108 5.481179 5.835051 4.185225 1.092383 6.636271 6.802686 2.530824 4.051331 3.552326 4.049532 2.528022 3.548271 5.755038 6.326468 4.908629 4.922832 3.739988 1.859056 0.000000 2.914075 4.705219 5.428625 3.916610 5.750696 3.425146 6.244784 6.245354 3.457995 2.184590 5.206355 7.071237 2.171794 1.093916 7.290845 6.327140 6.041731 6.327370 7.291443 6.043035 4.350675 2.515182 5.064533 5.045989 6.297041 7.527397 7.853854 0.000000 C12H14ClN 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 0 193.58809999999994 AuxInfo=1/0/N:12,7,8,11,14,10,9,5,13,4,6,3,1,2/E:(2,3)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28ClNCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s4;s6;s2;s5;s1s9;s10s13;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1120153 0.3947182 0.3118404 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= 6786 NPrTT= 33746 LenC2= 6327 LenP2D= 21448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.28D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -979.400408976304 -979.473684710015 -0.073275733710 -979.644705505650 -0.171020795636 -979.631343073329 0.013362432322 -979.678396540181 -0.047053466853 -979.680482335951 -0.002085795770 -979.680603574541 -0.000121238590 -979.680625855109 -0.000022280568 -979.680628578715 -0.000002723606 -979.680738266038 -0.000109687323 -979.680738594750 -0.000000328712 -979.680738467077 0.000000127674 -979.680738743830 -0.000000276754 -979.680738751157 -0.000000007327 -979.680738751320 -0.000000000163 -979.680738751442 -0.000000000122 -979.680738751462 -0.000000000020 -979.680738751439 0.000000000023 -979.680738751 18 9.756703185355e+02 -4.221963296390e+03 1.305203235290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094510. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 5.29D+02 1.83D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 6.29D+01 1.37D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 7.57D-01 1.49D-01. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 6.15D-04 3.47D-03. 53 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 7.32D-08 3.26D-05. 8 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 8.68D-12 3.41D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 1.70D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 399 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.808 3.325 146.439 0.054 -0.022 80.521 422.131 6.764 272.074 0.121 -0.019 122.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1417.400S 2017-06-11T12:56:06.000+02:00 -100.69288 -14.04057 -9.95590 -9.94837 -9.94495 -9.93979 -9.93459 -9.91662 -9.91650 -9.91553 -9.91390 -9.89119 -9.89118 -9.87771 -9.17191 -6.99760 -6.98388 -6.98376 -0.90033 -0.79982 -0.76195 -0.74530 -0.68636 -0.67968 -0.67177 -0.62224 -0.61991 -0.58184 -0.54470 -0.52015 -0.50456 -0.46392 -0.44300 -0.42269 -0.41987 -0.40770 -0.40090 -0.39178 -0.38309 -0.38188 -0.36376 -0.35247 -0.34959 -0.34112 -0.33890 -0.33278 -0.31449 -0.29924 -0.29744 -0.29291 -0.26871 -0.25999 -0.23066 -0.22176 -0.16135 -0.04587 -0.03343 -0.00755 0.00178 0.07246 0.07911 0.08940 0.09747 0.10294 0.11458 0.11665 0.12474 0.13409 0.13588 0.13988 0.14723 0.15519 0.16080 0.16108 0.17814 0.18351 0.18669 0.19385 0.20108 0.21096 0.22087 0.22458 0.24008 0.24984 0.26012 0.26924 0.27029 0.28021 0.29178 0.30121 0.31003 0.31604 0.32354 0.34707 0.35408 0.36086 0.36715 0.36826 0.38645 0.39208 0.39620 0.39948 0.40808 0.41203 0.41507 0.42876 0.43097 0.44630 0.47277 0.48182 0.48403 0.50057 0.51285 0.52076 0.53966 0.54431 0.59161 0.59427 0.61312 0.63019 0.64278 0.65376 0.67968 0.70552 0.71096 0.72768 0.75109 0.79661 0.82010 0.87166 0.87985 0.91438 0.92922 0.93958 0.94916 0.96072 0.97431 0.99160 1.01627 1.05550 1.05939 1.07545 1.09744 1.10923 1.11880 1.13979 1.16000 1.17349 1.18813 1.20554 1.23643 1.25200 1.25777 1.28257 1.31706 1.41963 1.43603 1.52804 5.88592 5.91772 5.92069 8.83141 22.30068 22.45912 22.52254 22.54744 22.58474 22.61751 22.62577 22.67685 22.69307 22.70460 22.74824 22.79701 31.54430 217.73549 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 Cl N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.082182 -0.240060 -0.010103 0.321123 0.520727 0.207151 -0.698459 -0.698571 -0.409091 -0.344860 -0.652199 -0.812269 -0.128931 -0.215644 0.219130 0.211753 0.234624 0.211722 0.219061 0.234637 0.262621 0.245458 0.235089 0.234885 0.239003 0.216436 0.228384 0.250565 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 Cl N C C C C C C C C C C C C -0.082182 -0.240060 -0.010103 0.321123 0.520727 0.207151 -0.032952 -0.033150 -0.146470 -0.099403 0.056777 -0.367449 -0.128931 0.034921 0.00000 -1.12085973e+00 5.29281399e-01 6.13892275e-04 2.22807870e+02 3.32525573e+00 1.46439483e+02 5.43597457e-02 -2.18152406e-02 8.05208024e+01 -127.5785 -0.0019 0.0006 0.0020 1.6973 4.0197 5.2797 47.3124 88.0965 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -127.5544 47.2240 88.0960 119.0545 154.1143 175.4845 212.1315 225.8197 248.3286 257.7662 287.0577 301.6402 303.4771 347.6650 360.1422 367.7987 462.3368 533.6165 544.3337 562.9428 570.9415 613.1967 624.8695 668.5779 691.1224 741.2234 781.5230 798.2460 819.1743 827.3680 883.8146 922.9434 924.4571 938.1513 938.6442 1009.7177 1051.0649 1070.4398 1104.7284 1115.9568 1132.1523 1136.4983 1153.1299 1196.8416 1234.2728 1251.6021 1305.0461 1349.9649 1375.3440 1391.4205 1395.0881 1415.1313 1423.9910 1449.2243 1460.1202 1461.0239 1469.6958 1474.8222 1477.7957 1486.3826 1493.6817 1596.6430 1615.1540 1662.4974 2963.8368 2978.7134 2981.2812 3032.0089 3074.4855 3079.8726 3088.4832 3092.5792 3121.1837 3123.4971 3149.7159 3155.1638 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