Gaussian 09 GINC-KIMIK2106 CBGUSER 000145782 EM64L-G09RevD.01 21-Jul-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 271.63699999999983 0 1 AuxInfo=1/0/N:13,20,18,19,16,17,15,12,11,10,14,5,7,6,8,9,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:33ClO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s2s3s8;s6;s5;s7;s3;s1s11;s12s14;s10;s10;s16;s17;s18s19;s11;s12;s13;s13;s13;s15;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21763.inp" -scrdir="/scratch/" chk=000145782.chk nprocshared=8 mem=21GB #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 000145782 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 14 9 7 9 13 8 29 30 6 7 11 8 10 12 9 16 17 14 21 15 22 23 24 25 15 26 18 27 19 28 20 31 20 32 33 1.7206 1.2345 1.4262 1.393 1.4625 1.3723 1.0116 1.0126 1.482 1.402 1.409 1.3523 1.4673 1.4081 1.5057 1.3884 1.3883 1.394 1.0882 1.3946 1.0863 1.0946 1.0936 1.0945 1.3864 1.087 1.3948 1.087 1.3949 1.087 1.3949 1.0861 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 7 7 9 8 8 29 6 6 7 5 5 8 3 3 5 4 4 6 2 2 3 6 6 16 5 5 14 7 7 15 3 3 3 23 23 24 1 1 11 12 12 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 13 13 29 30 30 7 11 11 8 10 10 5 12 12 6 9 9 3 8 8 16 17 17 14 21 21 15 22 22 23 24 25 24 25 25 11 15 15 14 26 26 18 27 27 19 28 28 20 31 31 20 32 32 19 33 33 122.1169 119.0197 118.8635 121.0378 119.5382 119.424 120.3965 120.6162 118.9873 119.7109 123.581 116.7081 119.2111 121.6402 119.1487 125.8333 113.6496 120.5171 123.4952 118.4575 118.0473 119.5886 119.4906 120.9208 121.2338 120.5301 118.2361 121.1055 121.7852 117.1093 109.4716 111.579 109.4776 107.7717 110.7582 107.7667 120.1683 120.1259 119.7058 119.8189 119.2137 120.9674 119.5432 121.2567 119.2001 119.5443 121.2608 119.1949 119.998 120.0114 119.9906 119.9955 120.0096 119.995 119.9983 120.0014 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 9 9 13 13 7 7 13 13 7 7 7 9 9 9 29 29 30 30 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 8 8 3 3 5 5 4 4 6 6 6 6 17 17 6 6 16 16 5 5 21 21 7 7 22 22 1 1 11 11 10 10 27 27 10 10 28 28 16 16 31 31 17 17 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 9 9 9 9 13 13 13 13 13 13 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 12 5 12 2 8 2 8 23 24 25 23 24 25 6 9 6 9 8 10 8 10 3 12 3 12 14 21 14 21 4 9 4 9 16 17 16 17 15 22 15 22 2 3 2 3 18 27 18 27 19 28 19 28 1 15 1 15 14 26 14 26 12 26 12 26 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 0.0748 -179.9024 -179.9936 0.0292 179.9169 -0.1508 -0.0147 179.9175 -60.833 179.9594 60.7539 119.1008 -0.1068 -119.3123 -0.0425 179.9927 -179.9804 0.0548 -0.0579 179.9328 179.9427 -0.0665 0.0336 -179.9886 -179.967 0.0107 179.9792 0.0004 -0.0201 -179.9989 -179.9837 -0.0212 0.0249 179.9874 90.0034 -90.0849 -90.0056 89.9061 179.976 -0.0165 -0.0012 -179.9938 0.0264 -179.9094 -179.9405 0.1238 179.8982 -0.123 -0.0121 179.9666 -179.9029 0.1268 0.0075 -179.9628 -179.971 0.0196 0.0083 179.9989 0.0005 179.989 179.9934 -0.0181 179.981 -0.0073 -0.0096 -179.9978 0.0077 179.9959 -179.9715 0.0168 0.0015 -179.9917 179.9724 -0.0208 0.0012 179.9845 -179.9871 -0.0038 -0.0058 -179.9891 179.9874 0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 10086 LenP2D= 32902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.12D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00865 0.01104 0.01198 0.01237 0.01384 0.01570 0.01604 0.01687 0.01850 0.01901 0.01909 0.02058 0.02058 0.02059 0.02067 0.02070 0.02131 0.02156 0.02157 0.02157 0.02157 0.02174 0.02196 0.02199 0.02201 0.02203 0.02228 0.02235 0.07384 0.07769 0.13774 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16097 0.16192 0.18505 0.22000 0.22002 0.22578 0.23535 0.24379 0.24948 0.24997 0.25000 0.25000 0.25000 0.25000 0.25130 0.25360 0.26416 0.27615 0.32128 0.33866 0.34290 0.34320 0.34442 0.35032 0.35160 0.35164 0.35211 0.35253 0.35271 0.35274 0.35325 0.36446 0.36617 0.40046 0.40831 0.41256 0.42324 0.42886 0.44179 0.45339 0.45558 0.45714 0.45935 0.46354 0.46479 0.46852 0.47350 0.47440 0.48232 0.50555 0.54287 0.86319 RFO step: Lambda=-6.71645400D-06. 1 2 3 0.00151338 0.00000108 0.00000000 0.00000078 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.44879 2.41993 2.67109 2.65728 2.79401 2.60586 1.92028 1.93002 2.73730 2.72375 2.69714 2.63721 2.83623 2.68333 2.80081 2.68577 2.68579 2.64030 2.06633 2.65975 2.06450 2.08687 2.07925 2.08685 2.66908 2.06638 2.67156 2.07148 2.67155 2.07148 2.67320 2.07091 2.67320 2.07091 2.07080 2.14760 2.09872 2.03686 2.11983 2.03856 2.12479 2.09484 2.12273 2.06562 2.07924 2.11595 2.08800 2.07898 2.11097 2.09324 2.18215 1.97438 2.12666 2.13480 2.10934 2.03905 2.10585 2.10580 2.07145 2.09704 2.08155 2.10460 2.11058 2.10440 2.06820 1.93108 1.87239 1.93105 1.91026 1.90828 1.91037 2.08015 2.07366 2.12937 2.07053 2.10584 2.10682 2.10612 2.07927 2.09777 2.10613 2.07925 2.09779 2.09711 2.09046 2.09561 2.09711 2.09047 2.09561 2.08845 2.09736 2.09737 -0.00002 -3.14155 -3.14153 0.00012 3.14143 0.00023 -0.00024 -3.14145 -1.05930 3.14118 1.05837 2.08237 -0.00033 -2.08315 -0.00002 3.14143 -3.14147 -0.00001 0.00010 -3.14149 -3.14153 0.00006 -0.00015 3.14139 3.14147 -0.00017 -3.14145 0.00013 0.00011 -3.14149 3.14157 0.00013 -0.00002 -3.14147 1.57663 -1.57941 -1.56496 1.56218 -3.14152 0.00012 0.00012 -3.14142 0.00022 3.14144 -3.14150 -0.00028 3.13109 -0.01821 0.00367 3.13756 -3.13109 0.01825 -0.00367 -3.13751 3.14157 0.00001 -0.00002 -3.14157 0.00000 -3.14159 3.14153 -0.00005 3.14156 -0.00004 -0.00006 3.14152 -0.00178 3.13646 -3.13559 0.00265 0.00179 -3.13644 3.13555 -0.00268 -0.00018 3.13816 -3.13840 -0.00007 0.00017 -3.13817 3.13839 0.00005 0.00065 -0.00045 -0.00019 0.00027 -0.00002 -0.00018 0.00000 -0.00021 0.00041 -0.00051 0.00012 -0.00019 -0.00023 -0.00007 0.00004 -0.00036 -0.00037 -0.00017 -0.00013 -0.00007 0.00005 -0.00007 -0.00028 -0.00006 -0.00032 -0.00014 -0.00005 -0.00012 -0.00005 -0.00012 -0.00017 -0.00008 -0.00017 -0.00008 -0.00009 -0.00007 -0.00053 0.00060 -0.00015 0.00021 -0.00006 0.00010 -0.00010 0.00000 -0.00002 0.00026 -0.00023 0.00005 -0.00016 0.00011 0.00016 -0.00003 -0.00013 0.00040 -0.00047 0.00008 -0.00009 -0.00009 0.00018 -0.00022 0.00014 0.00007 0.00000 -0.00007 0.00007 -0.00008 0.00001 -0.00008 0.00001 0.00013 0.00001 -0.00008 -0.00022 0.00029 -0.00019 0.00008 0.00011 -0.00007 0.00014 -0.00007 -0.00007 0.00015 -0.00007 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -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 0.00000 0.00000 -0.00001 -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 0.00097 0.00025 -0.00014 0.00005 0.00018 0.00004 -0.00006 0.00002 -0.00023 0.00016 0.00013 0.00011 -0.00015 0.00002 -0.00042 -0.00003 -0.00003 -0.00034 -0.00003 -0.00005 -0.00002 -0.00004 -0.00002 -0.00004 -0.00012 -0.00009 -0.00010 -0.00001 -0.00010 -0.00001 -0.00006 -0.00003 -0.00006 -0.00003 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00001 0.00002 -0.00002 -0.00004 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00215 -0.00045 -0.00048 0.00064 -0.00003 -0.00036 0.00002 -0.00046 0.00113 -0.00112 0.00031 -0.00022 -0.00050 -0.00015 0.00020 -0.00069 -0.00070 -0.00027 -0.00037 -0.00009 0.00018 -0.00016 -0.00081 -0.00015 -0.00057 -0.00037 -0.00002 -0.00032 -0.00001 -0.00031 -0.00029 -0.00018 -0.00029 -0.00019 -0.00023 -0.00023 -0.00220 0.00244 -0.00095 0.00130 -0.00036 0.00030 -0.00038 0.00008 -0.00016 0.00097 -0.00081 0.00015 -0.00060 0.00045 0.00066 -0.00026 -0.00040 0.00156 -0.00190 0.00034 -0.00031 -0.00031 0.00063 -0.00095 0.00066 0.00029 -0.00002 -0.00048 0.00049 -0.00036 -0.00025 -0.00034 -0.00003 0.00104 -0.00008 -0.00034 -0.00091 0.00125 -0.00081 0.00033 0.00049 -0.00031 0.00081 -0.00049 -0.00031 0.00082 -0.00050 -0.00006 0.00030 -0.00024 -0.00006 0.00030 -0.00024 0.00013 -0.00006 -0.00007 0.00021 0.00011 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-0.00195 0.00221 -0.00104 0.00114 -0.00010 0.00027 -0.00026 -0.00001 -0.00006 0.00098 -0.00092 0.00008 -0.00057 0.00049 0.00048 0.00004 -0.00052 0.00136 -0.00185 0.00050 -0.00031 -0.00031 0.00062 -0.00116 0.00062 0.00054 0.00004 -0.00065 0.00061 -0.00051 -0.00022 -0.00048 0.00011 0.00102 0.00006 -0.00054 -0.00121 0.00175 -0.00111 0.00062 0.00049 -0.00032 0.00071 -0.00039 -0.00032 0.00073 -0.00040 -0.00005 0.00028 -0.00022 -0.00005 0.00027 -0.00022 0.00012 -0.00006 -0.00006 0.00018 0.00010 0.00017 0.00009 0.00074 -0.00048 0.00075 -0.00047 -0.00012 0.00017 0.00051 -0.00013 0.00016 0.00050 -0.00008 0.00016 -0.00025 -0.00001 -0.00014 -0.00011 -0.00002 0.00002 0.00015 0.00023 0.00002 0.00011 -0.00019 -0.00013 -0.00006 -0.00001 0.00009 -0.00017 0.00006 -0.00020 -0.00064 -0.00012 -0.00061 -0.00009 -0.00001 -0.00003 -0.00009 -0.00011 -0.00096 0.00024 -0.00072 0.00047 0.00045 0.00073 -0.00006 0.00022 -0.00045 -0.00071 0.00006 -0.00020 0.00005 0.00000 0.00000 -0.00006 0.00003 0.00000 0.00005 0.00002 -0.00003 -0.00001 0.00002 0.00004 0.00009 0.00001 -0.00020 -0.00028 -0.00009 0.00001 0.00018 0.00027 -0.00012 0.00011 -0.00004 0.00019 0.00011 -0.00012 0.00002 -0.00021 3.45191 2.41973 2.67047 2.65796 2.79416 2.60553 1.92023 1.92958 2.73820 2.72279 2.69758 2.63710 2.83558 2.68320 2.80058 2.68505 2.68506 2.63969 2.06593 2.65960 2.06466 2.08667 2.07841 2.08665 2.66839 2.06592 2.67144 2.07115 2.67144 2.07115 2.67285 2.07070 2.67285 2.07070 2.07053 2.14734 2.09677 2.03907 2.11879 2.03970 2.12469 2.09511 2.12247 2.06561 2.07918 2.11693 2.08708 2.07906 2.11040 2.09373 2.18263 1.97442 2.12614 2.13615 2.10748 2.03955 2.10554 2.10549 2.07207 2.09587 2.08217 2.10514 2.11062 2.10375 2.06881 1.93057 1.87217 1.93057 1.91037 1.90931 1.91043 2.07961 2.07245 2.13112 2.06941 2.10646 2.10731 2.10580 2.07998 2.09738 2.10581 2.07997 2.09738 2.09706 2.09073 2.09538 2.09706 2.09074 2.09538 2.08857 2.09730 2.09731 0.00016 -3.14146 -3.14135 0.00021 -3.14101 -0.00025 0.00051 3.14127 -1.05942 3.14135 1.05887 2.08224 -0.00017 -2.08265 -0.00011 -3.14159 3.14147 -0.00001 -0.00005 3.14158 -3.14155 0.00008 -0.00001 -3.14157 3.14150 -0.00007 3.14155 0.00000 0.00005 -3.14150 -3.14152 -0.00005 0.00004 3.14151 1.57599 -1.57953 -1.56557 1.56209 -3.14153 0.00009 0.00003 -3.14153 -0.00073 -3.14151 3.14097 0.00019 3.13153 -0.01748 0.00361 3.13778 -3.13154 0.01754 -0.00362 -3.13772 -3.14157 0.00001 -0.00002 3.14155 0.00002 -3.14158 3.14158 -0.00002 3.14153 -0.00005 -0.00004 3.14156 -0.00169 3.13647 -3.13579 0.00237 0.00170 -3.13643 3.13573 -0.00240 -0.00029 3.13828 -3.13844 0.00013 0.00028 -3.13829 3.13841 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000645 0.000147 0.006833 0.001513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.345750e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 14 9 7 9 13 8 29 30 6 7 11 8 10 12 9 16 17 14 21 15 22 23 24 25 15 26 18 27 19 28 20 31 20 32 33 1.825 1.2806 1.4135 1.4062 1.4785 1.379 1.0162 1.0213 1.4485 1.4413 1.4273 1.3955 1.5009 1.42 1.4821 1.4212 1.4213 1.3972 1.0935 1.4075 1.0925 1.1043 1.1003 1.1043 1.4124 1.0935 1.4137 1.0962 1.4137 1.0962 1.4146 1.0959 1.4146 1.0959 1.0958 -DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 7 7 9 8 8 29 6 6 7 5 5 8 3 3 5 4 4 6 2 2 3 6 6 16 5 5 14 7 7 15 3 3 3 23 23 24 1 1 11 12 12 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 13 13 29 30 30 7 11 11 8 10 10 5 12 12 6 9 9 3 8 8 16 17 17 14 21 21 15 22 22 23 24 25 24 25 25 11 15 15 14 26 26 18 27 27 19 28 28 20 31 31 20 32 32 19 33 33 123.0486 120.2477 116.7036 121.4575 116.8009 121.7416 120.0254 121.6233 118.3513 119.1318 121.2347 119.6335 119.1166 120.9496 119.9338 125.0279 113.1236 121.8485 122.3148 120.8562 116.829 120.6565 120.6534 118.6851 120.1513 119.2639 120.5848 120.9273 120.5734 118.4993 110.6429 107.2798 110.6408 109.4498 109.3367 109.4563 119.1838 118.8122 122.004 118.6324 120.6558 120.7118 120.6718 119.1333 120.1934 120.6722 119.1321 120.1943 120.1558 119.7744 120.0695 120.1553 119.775 120.0694 119.6594 120.1699 120.1704 -DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 9 9 13 13 7 7 13 13 7 7 7 9 9 9 29 29 30 30 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 8 8 3 3 5 5 4 4 6 6 6 6 17 17 6 6 16 16 5 5 21 21 7 7 22 22 1 1 11 11 10 10 27 27 10 10 28 28 16 16 31 31 17 17 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 9 9 9 9 13 13 13 13 13 13 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 12 5 12 2 8 2 8 23 24 25 23 24 25 6 9 6 9 8 10 8 10 3 12 3 12 14 21 14 21 4 9 4 9 16 17 16 17 15 22 15 22 2 3 2 3 18 27 18 27 19 28 19 28 1 15 1 15 14 26 14 26 12 26 12 26 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 -0.0009 -179.9978 -179.9962 0.0069 -180.0091 0.013 -0.0136 180.0084 -60.6935 179.9765 60.6399 119.311 -0.019 -119.3556 -0.0014 -180.0091 180.0073 -0.0004 0.0055 180.0056 -179.9966 0.0036 -0.0088 -180.0119 179.9932 -0.0099 180.0083 0.0077 0.0062 -179.9943 -180.0011 0.0073 -0.0012 180.0071 90.3344 -90.4938 -89.6655 89.5064 -179.9961 0.007 0.007 -179.9898 0.0128 -180.0089 180.0054 -0.0163 179.3981 -1.0431 0.2102 179.769 -179.3984 1.0458 -0.2105 -179.7663 -180.0015 0.0004 -0.0009 180.001 -0.0003 -179.9996 179.9966 -0.0027 179.9984 -0.0023 -0.0035 179.9958 -0.1019 179.7059 -179.6561 0.1517 0.1026 -179.7045 179.6537 -0.1534 -0.0101 179.8035 -179.8173 -0.0038 0.0097 -179.8038 179.8163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:13,20,18,19,16,17,15,12,11,10,14,5,7,6,8,9,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:33ClO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s2s3s8;s6;s5;s7;s3;s1s11;s12s14;s10;s10;s16;s17;s18s19;s11;s12;s13;s13;s13;s15;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.017166 0.000000 5.958199 2.315670 0.000000 7.636274 2.650046 3.678793 0.000000 4.022959 4.085174 2.439583 3.756592 0.000000 5.210969 3.577073 2.848132 2.425849 1.481998 0.000000 4.532029 3.609596 1.426232 4.227598 1.402028 2.502931 0.000000 6.429339 2.358509 2.486006 1.372347 2.451814 1.352250 2.861819 0.000000 6.793416 1.234454 1.393007 2.410069 2.851391 2.482685 2.467207 1.505742 0.000000 5.464145 4.759395 4.314510 2.822104 2.599012 1.467308 3.864100 2.401068 3.809106 0.000000 2.704522 5.494109 3.724294 4.934299 1.408965 2.511644 2.421878 3.732760 4.260179 3.011168 0.000000 3.992972 4.789209 2.474690 5.635730 2.423177 3.787283 1.408144 4.269418 3.755001 5.021979 2.770711 0.000000 6.798336 2.791564 1.462462 4.868805 3.770259 4.310560 2.489302 3.832698 2.458880 5.776675 4.911085 2.875488 0.000000 1.720584 6.324499 4.237666 6.178306 2.442420 3.797398 2.811466 4.893785 5.110735 4.405098 1.394024 2.406232 5.115595 0.000000 2.697626 6.030270 3.751767 6.470964 2.811664 4.293604 2.440641 5.107942 4.907801 5.242307 2.404379 1.394575 4.269903 1.386440 0.000000 5.835165 5.494331 5.144020 3.445119 3.437797 2.468297 4.681626 3.246261 4.619705 1.388404 3.645082 5.765407 6.574364 4.966439 5.885890 0.000000 5.836908 5.492435 5.141195 3.443071 3.436986 2.467006 4.679641 3.244105 4.617609 1.388332 3.646202 5.763788 6.571071 4.967143 5.885385 2.415802 0.000000 6.522481 6.741564 6.507433 4.442653 4.696713 3.747146 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2.503018 0.000000 6.544089 2.404878 2.460743 1.378961 2.452337 1.395550 2.849273 0.000000 6.915614 1.280574 1.406171 2.388196 2.882804 2.515374 2.478530 1.482123 0.000000 5.501366 4.909128 4.354778 2.934388 2.570114 1.500870 3.885610 2.504288 3.885438 0.000000 2.787391 5.589829 3.752791 4.967966 1.427266 2.510642 2.463409 3.768149 4.309256 2.975925 0.000000 4.102889 4.819715 2.465486 5.641919 2.477156 3.799682 1.419956 4.269164 3.770216 5.047260 2.827792 0.000000 6.921747 2.765452 1.478525 4.843810 3.822421 4.332192 2.507879 3.806908 2.455995 5.832757 4.971259 2.889144 0.000000 1.825019 6.377505 4.227608 6.189853 2.447957 3.782207 2.814159 4.900106 5.126428 4.373109 1.397188 2.425099 5.139459 0.000000 2.794672 6.083230 3.754039 6.498398 2.862863 4.311299 2.459997 5.128562 4.938228 5.257915 2.457392 1.407477 4.296429 1.412415 0.000000 5.876105 5.683042 5.224431 3.593825 3.450659 2.539262 4.742084 3.383708 4.735054 1.421247 3.637623 5.826260 6.670219 4.960927 5.931142 0.000000 5.879174 5.681550 5.224384 3.591464 3.451847 2.539236 4.742972 3.382458 4.734021 1.421261 3.639898 5.827792 6.670152 4.963479 5.933361 2.445214 0.000000 6.553018 6.957123 6.607125 4.628948 4.728045 3.839256 6.083438 4.654188 6.067833 2.463433 4.676665 7.111507 8.063901 5.950988 7.069267 1.413730 2.824790 0.000000 6.555765 6.955904 6.607086 4.627119 4.728910 3.839239 6.084127 4.653281 6.067027 2.463445 4.678431 7.112758 8.063843 5.953111 7.071125 2.824801 1.413724 2.445940 0.000000 6.870537 7.517094 7.203825 5.070892 5.256084 4.350188 6.657989 5.177579 6.638433 2.849365 5.122271 7.678433 8.681415 6.393227 7.579047 2.451323 2.451315 1.414596 1.414599 0.000000 2.917253 6.221439 4.637187 5.126238 2.181404 2.735606 3.455649 4.121333 4.959575 2.599295 1.093454 3.921227 5.947004 2.168517 3.446300 3.090279 3.092873 3.885911 3.887971 4.232422 0.000000 4.949176 4.962664 2.716186 6.252561 3.472322 4.687482 2.188125 4.922063 4.120487 6.024030 3.920116 1.092485 2.533221 3.409996 2.154504 6.807491 6.808882 8.127642 8.128802 8.717626 5.013503 0.000000 6.884823 3.518335 2.134668 5.518771 4.177534 4.841133 2.824771 4.447848 3.188377 6.318175 5.181173 2.871455 1.104324 5.174504 4.204782 6.984781 7.293615 8.395946 8.654642 9.144775 6.193053 2.330342 0.000000 7.940577 2.204645 2.088811 4.696801 4.549872 4.759308 3.390827 3.924931 2.445907 6.225402 5.820112 3.965198 1.100293 6.135611 5.371494 7.044399 7.043646 8.422177 8.421546 9.036512 6.725558 3.626294 1.799826 0.000000 6.884074 3.518917 2.134633 5.519184 4.177218 4.841117 2.824370 4.448090 3.188623 6.318173 5.180659 2.870797 1.104312 5.173823 4.204047 7.293357 6.985051 8.654431 8.396172 9.144781 6.192570 2.329717 1.801845 1.799888 0.000000 2.925608 6.994564 4.641176 7.571629 3.956305 5.404767 3.452839 6.197077 5.908164 6.323031 3.444830 2.178566 4.933125 2.183615 1.093480 6.953586 6.956003 8.048836 8.050918 8.548507 4.344545 2.486374 4.709119 6.032429 4.708342 0.000000 5.955772 5.508724 5.021115 3.731931 3.480299 2.740648 4.593912 3.432294 4.595672 2.176809 3.758422 5.632287 6.385989 4.964202 5.801143 1.096179 3.437066 2.181511 3.920966 3.445374 3.412880 6.550897 6.550218 6.754703 7.122146 6.795293 0.000000 5.961092 5.505983 5.020998 3.727903 3.482346 2.740576 4.595499 3.430096 4.593767 2.176808 3.762276 5.635053 6.385836 4.968673 5.805119 3.437055 1.096178 3.920954 2.181515 3.445373 3.416998 6.553417 7.122589 6.753289 6.550693 6.799629 4.339815 0.000000 7.913682 3.699419 4.533581 1.016166 4.153076 2.724287 4.887006 2.096821 3.343496 2.634629 5.175881 6.295517 5.792751 6.496430 6.997762 3.127359 3.124514 3.928422 3.926163 4.275621 5.117427 7.007280 6.440820 5.700553 6.441186 8.088446 3.450951 3.446392 0.000000 8.590935 2.235047 3.863009 1.021324 4.504282 3.345540 4.707693 2.052968 2.463242 3.953053 5.808219 6.099598 4.796238 6.951153 7.101755 4.563862 4.561334 5.576027 5.573961 6.021366 6.063679 6.563636 5.502204 4.419422 5.502719 8.144063 4.600942 4.596502 1.779799 0.000000 7.101337 7.675698 7.365183 5.387081 5.537148 4.714559 6.846996 5.467924 6.831316 3.452937 5.428608 7.826005 8.787802 6.620803 7.741534 2.176760 3.920657 1.095879 3.440555 2.180714 4.637936 8.827198 9.023432 9.134579 9.447642 8.681082 2.509223 5.016811 4.682593 6.274308 0.000000 7.105833 7.673741 7.365123 5.384295 5.538460 4.714536 6.848085 5.466557 6.830048 3.452953 5.431307 7.828023 8.787710 6.624188 7.744544 3.920669 2.176762 3.440555 1.095880 2.180716 4.640997 8.829095 9.447989 9.133549 9.023805 8.684509 5.016825 2.509242 4.679235 6.271055 4.348622 0.000000 7.615696 8.562298 8.299613 6.052681 6.326444 5.446005 7.738478 6.248063 7.716527 3.945177 6.101234 8.725776 9.777130 7.316486 8.555381 3.444744 3.444740 2.181741 2.181749 1.095818 5.148454 9.776086 10.235062 10.123802 10.235071 9.491632 4.351618 4.351627 5.194821 6.967128 2.514407 2.514416 0.000000 0.3212355 0.2927139 0.1622450 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 10052 LenP2D= 32678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.68D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1260.82742884823 -1260.79597234272 0.031456505518 -1261.04581603228 -0.249843689563 -1261.06133880954 -0.015522777262 -1261.16542507603 -0.104086266485 -1261.17302443627 -0.007599360250 -1261.17598035580 -0.002955919525 -1261.17628630252 -0.000305946723 -1261.17630672547 -0.000020422945 -1261.17620883400 0.000097891466 -1261.17620859089 0.000000243113 -1261.17620904021 -0.000000449322 -1261.17620923071 -0.000000190500 -1261.17620929658 -0.000000065867 -1261.17620930017 -0.000000003589 -1261.17620930035 -0.000000000183 -1261.17620930037 -0.000000000024 -1261.17620930037 -0.000000000002 -1261.17620930 18 1.257005867309e+03 -6.112259756392e+03 2.017078463464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 2818572288 MDV= 2440384869 LenX= 2440384869 LenY= 2440329672 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.58023212e-01 1.79729846e-01 2.99735625e-03 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010366028 -0.045653146 -0.000025076 -0.017728859 0.056802704 -0.000063749 0.005233602 -0.013261940 -0.000018551 0.005319757 0.002567792 0.000019281 0.039147931 0.011745982 -0.000035922 -0.018209288 -0.032206857 -0.000099521 -0.018293751 0.017554342 -0.000002966 -0.029555956 0.024993958 -0.000059623 0.026670176 -0.036855458 0.000152058 -0.021284917 -0.006666820 0.000008903 0.007626375 -0.007739223 0.000024857 -0.008292486 0.004505455 0.000006735 -0.003039831 0.001801883 -0.000038470 0.004533751 0.033499861 -0.000001426 -0.018361036 -0.001691580 0.000036037 0.007288176 -0.001454817 -0.016696014 0.007440999 -0.001461634 0.016784715 0.006854645 -0.001226509 -0.010845876 0.006840797 -0.001191849 0.010795990 0.013396407 -0.003413733 0.000076232 0.005173642 0.001963753 -0.000003405 -0.003571040 0.003532498 0.000005044 -0.005677056 -0.003244653 -0.003598574 0.006865107 0.004360597 -0.000020060 -0.005657557 -0.003282845 0.003634078 -0.003147256 -0.004095242 -0.000003616 -0.005408662 0.000987683 -0.003281568 -0.005402683 0.000993409 0.003239065 0.004034423 -0.002179582 -0.000003105 -0.006394570 0.004006357 -0.000015440 0.003351115 -0.000946672 -0.005732054 0.003364100 -0.000940077 0.005755478 0.006517915 -0.001803637 0.000006543 0.056802704 0.013170212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1261.19521218888 -1261.19533049004 -0.000118301156 -1261.19529214203 0.000038348005 -1261.19534311956 -0.000050977524 -1261.19534749402 -0.000004374462 -1261.19521451669 0.000132977332 -1261.19521384607 0.000000670620 -1261.19521480649 -0.000000960425 -1261.19521485354 -0.000000047055 -1261.19521494971 -0.000000096165 -1261.19521495238 -0.000000002668 -1261.19521495243 -0.000000000052 -1261.19521495248 -0.000000000054 -1261.19521495251 -0.000000000025 -1261.19521495 14 1.255864536766e+03 -6.069332642891e+03 1.996242576723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 2818572288 MDV= 2440384869 LenX= 2440384869 LenY= 2440329672 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698018 -18.740252 -14.065543 -14.014131 -10.007313 -9.963777 -9.962983 -9.962937 -9.935077 -9.934740 -9.929475 -9.922637 -9.921100 -9.919930 -9.918401 -9.918171 -9.917984 -9.917581 -9.917569 -9.915501 -9.177075 -7.002799 -6.989086 -6.988815 -0.957828 -0.885649 -0.849264 -0.806841 -0.790082 -0.763087 -0.737949 -0.694158 -0.685128 -0.683257 -0.671372 -0.648196 -0.590948 -0.575727 -0.563830 -0.555592 -0.532429 -0.520622 -0.491524 -0.480590 -0.462843 -0.438063 -0.431103 -0.430942 -0.425381 -0.413847 -0.408122 -0.402766 -0.394842 -0.383336 -0.383168 -0.369255 -0.360536 -0.354456 -0.351068 -0.339690 -0.330752 -0.329293 -0.315201 -0.307904 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0.836603 0.846292 0.855373 0.877452 0.905494 0.907656 0.910512 0.916567 0.947923 0.956590 0.972447 0.976915 1.017781 1.027496 1.040959 1.045909 1.070587 1.078065 1.102534 1.136120 1.141049 1.149130 1.151756 1.165321 1.181492 1.202824 1.221893 1.254496 1.269039 1.289226 1.316540 1.335402 1.452725 1.468150 1.509941 1.524337 1.732556 5.880371 5.914642 5.916563 8.831530 22.253234 22.415733 22.475191 22.542444 22.549650 22.556239 22.578232 22.590105 22.621869 22.654186 22.661652 22.684425 22.698286 22.764606 22.771341 22.800481 31.503462 31.515742 41.575922 217.736216 137.016879 29.117797 22.045347 22.046058 15.955184 15.954190 15.955382 15.954921 15.956595 15.953213 15.954222 15.952548 15.954125 15.954699 15.956098 15.954898 15.956466 15.954899 15.955218 15.952854 21.398064 20.479076 20.497503 20.497462 2.302218 2.126481 1.917344 1.892229 1.567230 2.151570 1.758820 1.575327 1.608775 1.744705 1.993482 1.671330 1.613334 1.775890 1.614712 1.451267 1.492340 1.282917 1.576940 1.184373 1.323163 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2.879216 2.348382 2.544121 2.078779 2.801716 2.624176 1.930530 2.650484 2.809997 2.900994 2.905549 2.457405 2.447165 2.462351 2.790460 2.374620 2.539753 2.736814 2.912560 2.695951 2.826200 2.834468 2.974852 2.850323 2.807773 2.951502 2.720227 2.964950 2.962111 2.973778 3.088041 3.080465 2.835734 2.551631 2.861398 2.824668 2.890411 2.979965 2.531424 2.768327 3.034831 3.259600 3.047686 2.864308 3.004450 2.928581 2.828599 2.680190 2.856049 3.072098 3.527946 3.030218 3.977290 5.219623 16.519527 16.518365 16.577484 34.871217 57.409256 57.404743 57.409873 57.406505 57.397714 57.404108 57.402992 57.410994 57.398651 57.396262 57.395749 57.403286 57.399357 57.383081 57.391011 57.388424 80.071307 80.071404 105.841891 561.944362 1.255864536766D+03 PT1393.100S 2017-07-21T12:37:25.000+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 30 31 32 33 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.014048 -0.274573 -0.188261 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0.51666 0.22851 0.51003 0.25092 0.50113 0.20856 0.51003 0.25092 0.51167 0.23411 0.51431 0.23321 0.51431 0.23322 0.49031 0.17752 0.47975 0.17449 0.51534 0.25391 0.51534 0.25392 0.51534 0.25276 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.070720 -0.309367 -0.200888 -0.656590 0.253400 0.148796 0.199726 0.126757 0.031181 0.226851 -0.332860 -0.339505 -0.663065 -0.150650 -0.264927 -0.370410 -0.370464 -0.223349 -0.223349 -0.239151 0.274833 0.254835 0.239058 0.290317 0.239045 0.254222 0.252477 0.252468 0.332170 0.345758 0.230750 0.230749 0.231901 0.00000 4.44295410e-01 2.90648307e-01 -9.62318002e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1293 0.7388 -0.0002 1.3495 -96.9971 -141.8431 -120.6552 3.8730 0.0051 0.0142 22.8347 -22.0113 -0.8234 3.8730 0.0051 0.0142 9.3688 102.3468 -0.1596 43.8511 17.3024 -0.0287 28.5410 30.6293 -0.0687 0.0401 -3859.3436 -3968.6018 -361.5251 -122.6154 0.1115 115.9548 -0.0930 0.0123 -0.0198 -1364.3643 -767.0897 -709.9104 0.1194 -0.0289 -37.2036 0 -1261.195215 4.683E-9 2.574E-4 16.977048,-16.3648761,-0.6121718,2.8795003,0.0037765,0.0105741 C01 [X(C16H13Cl1N2O1)] 0.4442954 0.2906483 -0.0000962 @ 0.000110517 -0.000640774 0.000000704 0.000447000 -0.000363631 0.000018029 -0.000048829 0.000104396 0.000010308 -0.000487643 0.000190689 -0.000001467 -0.001081033 0.000128213 -0.000005248 0.000351412 0.000029873 0.000002688 0.000333245 -0.000137873 -0.000004866 0.000617501 0.000078101 0.000030245 -0.000282114 0.000245797 -0.000046319 0.000500080 0.000102793 0.000003743 0.000376563 -0.000387396 -0.000001829 0.000129293 -0.000037904 0.000001256 -0.000325162 -0.000206659 -0.000005964 -0.000361480 0.001311110 0.000000827 0.000043778 -0.000440233 -0.000001133 -0.000430441 0.000087471 0.000196243 -0.000438679 0.000098005 -0.000203912 0.000043960 0.000001241 0.000030169 0.000049781 0.000000459 -0.000030500 -0.000090507 0.000018183 0.000000385 -0.000133155 0.000009218 -0.000000836 -0.000029975 0.000072437 0.000002389 0.000111621 0.000040922 -0.000003575 -0.000010222 -0.000286662 0.000001892 0.000108233 0.000046795 0.000008214 0.000100085 0.000097081 0.000000147 0.000148895 -0.000014541 0.000049645 0.000149498 -0.000015603 -0.000047738 -0.000015097 -0.000042485 -0.000000761 0.000203576 -0.000141192 -0.000003166 -0.000003003 0.000004981 0.000085996 -0.000003975 0.000004371 -0.000085981 -0.000083724 0.000042817 0.000000413 271.63699999999983 AuxInfo=1/0/N:13,20,18,19,16,17,15,12,11,10,14,5,7,6,8,9,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:33ClO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s2s3s8;s6;s5;s7;s3;s1s11;s12s14;s10;s10;s16;s17;s18s19;s11;s12;s13;s13;s13;s15;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000145782 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H13ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.63699999999983 0 1 AuxInfo=1/0/N:13,20,18,19,16,17,15,12,11,10,14,5,7,6,8,9,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:33ClO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s2s3s8;s6;s5;s7;s3;s1s11;s12s14;s10;s10;s16;s17;s18s19;s11;s12;s13;s13;s13;s15;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19991.inp" -scrdir="/scratch/" chk=000145782-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145782 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001254 0.000252 0.007617 0.002017 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.969752e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1556.0302557833 234 544 234 74 74 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:13,20,18,19,16,17,15,12,11,10,14,5,7,6,8,9,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:33ClO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s2s3s8;s6;s5;s7;s3;s1s11;s12s14;s10;s10;s16;s17;s18s19;s11;s12;s13;s13;s13;s15;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.178751 0.000000 6.052625 2.354229 0.000000 7.754090 2.685764 3.664976 0.000000 4.125377 4.163277 2.461315 3.754781 0.000000 5.294067 3.672538 2.854009 2.461345 1.448518 0.000000 4.639167 3.650757 1.413480 4.222298 1.441346 2.503018 0.000000 6.544089 2.404878 2.460742 1.378961 2.452337 1.395550 2.849273 0.000000 6.915614 1.280574 1.406171 2.388196 2.882804 2.515374 2.478530 1.482122 0.000000 5.501365 4.909129 4.354778 2.934389 2.570114 1.500870 3.885610 2.504288 3.885438 0.000000 2.787390 5.589830 3.752791 4.967967 1.427266 2.510642 2.463410 3.768150 4.309257 2.975925 0.000000 4.102889 4.819715 2.465486 5.641919 2.477156 3.799682 1.419956 4.269164 3.770216 5.047260 2.827793 0.000000 6.921747 2.765453 1.478525 4.843811 3.822422 4.332193 2.507879 3.806908 2.455996 5.832758 4.971260 2.889144 0.000000 1.825018 6.377506 4.227609 6.189854 2.447957 3.782207 2.814160 4.900106 5.126429 4.373108 1.397188 2.425099 5.139460 0.000000 2.794671 6.083231 3.754040 6.498399 2.862863 4.311299 2.459998 5.128563 4.938228 5.257915 2.457393 1.407478 4.296429 1.412415 0.000000 5.876105 5.683043 5.224431 3.593825 3.450659 2.539262 4.742084 3.383708 4.735054 1.421247 3.637624 5.826261 6.670219 4.960928 5.931142 0.000000 5.879174 5.681550 5.224384 3.591464 3.451848 2.539236 4.742972 3.382459 4.734021 1.421261 3.639898 5.827792 6.670152 4.963479 5.933362 2.445214 0.000000 6.553018 6.957124 6.607126 4.628948 4.728046 3.839257 6.083438 4.654189 6.067834 2.463433 4.676666 7.111508 8.063902 5.950988 7.069268 1.413730 2.824790 0.000000 6.555765 6.955905 6.607086 4.627119 4.728911 3.839239 6.084128 4.653282 6.067027 2.463445 4.678431 7.112758 8.063844 5.953111 7.071125 2.824801 1.413724 2.445940 0.000000 6.870537 7.517094 7.203825 5.070891 5.256084 4.350188 6.657989 5.177579 6.638433 2.849365 5.122271 7.678433 8.681416 6.393227 7.579048 2.451322 2.451314 1.414596 1.414599 0.000000 2.917253 6.221440 4.637187 5.126238 2.181404 2.735606 3.455649 4.121333 4.959575 2.599294 1.093454 3.921227 5.947004 2.168517 3.446300 3.090279 3.092873 3.885911 3.887971 4.232422 0.000000 4.949176 4.962664 2.716186 6.252561 3.472322 4.687482 2.188125 4.922062 4.120487 6.024029 3.920117 1.092485 2.533221 3.409997 2.154504 6.807491 6.808882 8.127642 8.128802 8.717626 5.013503 0.000000 6.884823 3.518335 2.134668 5.518771 4.177534 4.841133 2.824771 4.447848 3.188377 6.318175 5.181174 2.871455 1.104323 5.174505 4.204783 6.984781 7.293615 8.395946 8.654642 9.144775 6.193053 2.330342 0.000000 7.940576 2.204645 2.088811 4.696802 4.549872 4.759308 3.390826 3.924931 2.445907 6.225402 5.820112 3.965197 1.100293 6.135612 5.371494 7.044399 7.043647 8.422177 8.421546 9.036512 6.725557 3.626294 1.799826 0.000000 6.884074 3.518918 2.134633 5.519185 4.177218 4.841117 2.824370 4.448090 3.188623 6.318173 5.180660 2.870797 1.104312 5.173823 4.204048 7.293357 6.985052 8.654431 8.396172 9.144782 6.192570 2.329717 1.801844 1.799888 0.000000 2.925608 6.994564 4.641176 7.571630 3.956305 5.404766 3.452839 6.197077 5.908164 6.323031 3.444830 2.178567 4.933125 2.183616 1.093480 6.953587 6.956004 8.048836 8.050918 8.548507 4.344545 2.486374 4.709119 6.032429 4.708342 0.000000 5.955772 5.508724 5.021115 3.731931 3.480299 2.740648 4.593912 3.432294 4.595672 2.176809 3.758422 5.632287 6.385989 4.964202 5.801144 1.096179 3.437066 2.181511 3.920966 3.445374 3.412880 6.550896 6.550218 6.754702 7.122147 6.795293 0.000000 5.961092 5.505983 5.020998 3.727903 3.482347 2.740576 4.595498 3.430096 4.593767 2.176807 3.762276 5.635053 6.385836 4.968673 5.805119 3.437054 1.096178 3.920954 2.181515 3.445373 3.416998 6.553417 7.122589 6.753289 6.550693 6.799629 4.339815 0.000000 7.913681 3.699419 4.533580 1.016166 4.153076 2.724287 4.887005 2.096821 3.343495 2.634629 5.175881 6.295516 5.792751 6.496430 6.997762 3.127358 3.124514 3.928422 3.926164 4.275621 5.117427 7.007280 6.440820 5.700553 6.441186 8.088446 3.450951 3.446392 0.000000 8.590935 2.235047 3.863009 1.021324 4.504283 3.345541 4.707693 2.052968 2.463242 3.953054 5.808219 6.099598 4.796238 6.951153 7.101756 4.563862 4.561335 5.576027 5.573962 6.021366 6.063679 6.563636 5.502204 4.419422 5.502720 8.144063 4.600942 4.596502 1.779799 0.000000 7.101337 7.675698 7.365183 5.387080 5.537148 4.714559 6.846996 5.467924 6.831316 3.452936 5.428608 7.826005 8.787802 6.620803 7.741534 2.176760 3.920656 1.095879 3.440555 2.180714 4.637936 8.827197 9.023432 9.134579 9.447642 8.681082 2.509223 5.016811 4.682593 6.274308 0.000000 7.105833 7.673742 7.365123 5.384295 5.538461 4.714537 6.848085 5.466558 6.830048 3.452953 5.431306 7.828024 8.787711 6.624188 7.744545 3.920669 2.176762 3.440555 1.095880 2.180716 4.640997 8.829095 9.447989 9.133549 9.023805 8.684509 5.016825 2.509242 4.679235 6.271055 4.348621 0.000000 7.615695 8.562298 8.299614 6.052681 6.326445 5.446006 7.738478 6.248063 7.716527 3.945177 6.101234 8.725776 9.777131 7.316486 8.555381 3.444744 3.444740 2.181741 2.181749 1.095818 5.148454 9.776086 10.235062 10.123802 10.235071 9.491632 4.351618 4.351627 5.194821 6.967128 2.514407 2.514417 0.000000 C16H13ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:13,20,18,19,16,17,15,12,11,10,14,5,7,6,8,9,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:33ClO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s2s3s8;s6;s5;s7;s3;s1s11;s12s14;s10;s10;s16;s17;s18s19;s11;s12;s13;s13;s13;s15;s16;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3212354 0.2927139 0.1622450 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= 11325 NPrTT= 57749 LenC2= 10052 LenP2D= 32678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.68D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1260.86841680378 -1260.77291509532 0.095501708457 -1261.04717807707 -0.274262981743 -1261.09743983438 -0.050261757312 -1261.17544159592 -0.078001761544 -1261.19003246866 -0.014590872739 -1261.19461565499 -0.004583186331 -1261.19499567412 -0.000380019125 -1261.19503246305 -0.000036788937 -1261.19503648314 -0.000004020082 -1261.19515460263 -0.000118119498 -1261.19515443490 0.000000167736 -1261.19515479542 -0.000000360520 -1261.19515511163 -0.000000316208 -1261.19515515253 -0.000000040905 -1261.19515515765 -0.000000005125 -1261.19515515791 -0.000000000251 -1261.19515515795 -0.000000000047 -1261.19515515795 0.000000000006 -1261.19515516 19 1.255864817225e+03 -6.069333166877e+03 1.996242938711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499992. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.00D+03 2.45D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.79D+02 2.65D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.38D+00 1.95D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.97D-03 5.16D-03. 86 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 4.78D-07 5.85D-05. 17 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.63D-11 7.94D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 4.43D-15 9.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 502 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.619 -3.840 262.397 -0.023 0.043 120.730 447.511 -39.180 628.512 -0.065 0.133 232.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2868.900S 2017-07-21T12:50:58.000+02:00 -100.69802 -18.74024 -14.06554 -14.01413 -10.00731 -9.96377 -9.96297 -9.96292 -9.93508 -9.93472 -9.92947 -9.92262 -9.92109 -9.91992 -9.91841 -9.91818 -9.91799 -9.91758 -9.91757 -9.91549 -9.17708 -7.00280 -6.98909 -6.98882 -0.95782 -0.88564 -0.84926 -0.80683 -0.79008 -0.76308 -0.73794 -0.69415 -0.68513 -0.68325 -0.67137 -0.64819 -0.59094 -0.57572 -0.56382 -0.55559 -0.53243 -0.52062 -0.49152 -0.48059 -0.46284 -0.43806 -0.43110 -0.43094 -0.42538 -0.41385 -0.40812 -0.40276 -0.39484 -0.38334 -0.38316 -0.36925 -0.36053 -0.35445 -0.35106 -0.33969 -0.33075 -0.32930 -0.31520 -0.30790 -0.30566 -0.29795 -0.26472 -0.25508 -0.25213 -0.23752 -0.23749 -0.21810 -0.20238 -0.17578 -0.07823 -0.05215 -0.05193 -0.03839 -0.02792 -0.01012 0.04855 0.06376 0.07365 0.08158 0.08567 0.09800 0.10953 0.11339 0.11808 0.12135 0.13104 0.13636 0.13712 0.14511 0.14966 0.15687 0.16452 0.16813 0.17747 0.18254 0.19689 0.20306 0.20590 0.21095 0.21596 0.22459 0.23427 0.24829 0.24955 0.26025 0.27154 0.27239 0.28098 0.28577 0.28593 0.29149 0.29580 0.29993 0.31413 0.32172 0.32204 0.34163 0.34538 0.34812 0.35003 0.35515 0.36140 0.36602 0.37703 0.38050 0.38894 0.39284 0.39482 0.39906 0.40406 0.40805 0.41848 0.42050 0.42515 0.44103 0.45364 0.45706 0.47256 0.48211 0.49624 0.49704 0.49834 0.50214 0.51912 0.52746 0.53835 0.53859 0.54416 0.57087 0.58880 0.59944 0.60901 0.61718 0.62184 0.62346 0.63922 0.65309 0.65786 0.68523 0.69268 0.69422 0.70079 0.72427 0.74375 0.75797 0.79020 0.81423 0.81502 0.83662 0.84630 0.85538 0.87745 0.90549 0.90766 0.91053 0.91657 0.94791 0.95656 0.97249 0.97695 1.01782 1.02752 1.04095 1.04590 1.07060 1.07809 1.10255 1.13613 1.14109 1.14913 1.15175 1.16531 1.18147 1.20286 1.22190 1.25450 1.26901 1.28922 1.31655 1.33545 1.45274 1.46817 1.50994 1.52433 1.73255 5.88036 5.91463 5.91659 8.83153 22.25324 22.41574 22.47520 22.54244 22.54965 22.55625 22.57824 22.59012 22.62187 22.65419 22.66165 22.68444 22.69830 22.76461 22.77135 22.80050 31.50346 31.51575 41.57593 217.73621 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.070732 -0.309371 -0.200984 -0.656621 0.253365 0.148789 0.199838 0.126838 0.031217 0.226848 -0.332798 -0.339484 -0.663061 -0.150701 -0.264956 -0.370406 -0.370461 -0.223358 -0.223358 -0.239153 0.274772 0.254838 0.239060 0.290302 0.239047 0.254216 0.252478 0.252469 0.332178 0.345767 0.230759 0.230757 0.231904 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 20 Cl O N N C C C C C C C C C C C C C C C C -0.070732 -0.309371 -0.200984 0.021324 0.253365 0.148789 0.199838 0.126838 0.031217 0.226848 -0.058026 -0.084646 0.105349 -0.150701 -0.010740 -0.117928 -0.117992 0.007401 0.007399 -0.007248 0.00000 4.62731045e-01 -2.60131966e-01 9.65765001e-05 2.47618544e+02 -3.84019128e+00 2.62396853e+02 -2.30858895e-02 4.30297314e-02 1.20729994e+02 -26.7450 -8.5117 -6.1282 0.0011 0.0011 0.0021 6.4078 46.2615 53.3423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.6847 46.2547 53.3391 77.0625 99.8068 122.6219 158.8902 207.2683 224.0043 224.1679 238.4269 256.1501 298.6755 339.0970 363.2635 368.6106 396.5247 397.4338 405.2061 437.4596 451.4757 471.7357 500.8671 521.8615 558.4570 570.7285 603.4609 606.5457 638.8548 645.3871 665.3182 681.6936 709.6945 716.4824 760.9371 773.8175 798.7910 799.3274 859.3411 884.3252 905.2206 925.5242 929.2381 941.7549 981.9434 987.9385 1000.6393 1023.1352 1034.4926 1075.5308 1082.7781 1089.3012 1121.6941 1122.6361 1143.1880 1173.1214 1185.6704 1219.6472 1251.8993 1293.1634 1306.4625 1311.8255 1336.1373 1364.1950 1385.4715 1400.6489 1423.3403 1427.5264 1432.7092 1474.6394 1481.4253 1497.5967 1498.2032 1535.8099 1563.3221 1579.3660 1586.6099 1600.1013 1609.2170 1633.0671 2991.0282 3078.5345 3121.4933 3124.0533 3128.8870 3140.7320 3149.9236 3161.9489 3165.1301 3166.2855 3182.4648 3510.5555 3679.5233 3.8433 4.8942 6.4218 7.4268 3.9212 5.5059 7.7110 4.0988 6.4204 5.1171 1.1041 4.6529 5.0387 4.1646 5.4694 4.0286 5.0357 2.8733 4.1491 1.5297 5.9203 2.8655 3.8331 8.2731 4.2040 5.6901 1.0850 5.8766 7.1865 5.8258 5.7921 5.3226 1.6346 5.0910 5.8325 2.1957 4.6315 1.5362 1.2497 1.4213 2.6740 2.2008 1.3279 2.5316 1.3836 6.2520 1.3125 2.7632 4.2494 1.6088 2.5607 1.8564 1.3155 1.8734 1.5139 1.0546 1.1133 2.8316 1.7349 2.1301 1.3991 3.2164 4.8880 6.3340 4.9527 3.4043 1.7006 2.1877 3.0222 1.8976 1.3718 2.7367 1.0451 3.4687 9.1079 5.8953 1.8763 6.0654 5.8615 5.1557 1.0344 1.1024 1.0994 1.0848 1.0878 1.0925 1.0968 1.0881 1.1016 1.0922 1.0963 1.0461 1.1026 0.0016 0.0062 0.0108 0.0260 0.0230 0.0488 0.1147 0.1037 0.1898 0.1515 0.0370 0.1799 0.2648 0.2821 0.4252 0.3225 0.4665 0.2674 0.4014 0.1725 0.7110 0.3757 0.5666 1.3275 0.7725 1.0920 0.2328 1.2738 1.7281 1.4297 1.5106 1.4573 0.4851 1.5398 1.9898 0.7746 1.7412 0.5783 0.5437 0.6549 1.2910 1.1107 0.6756 1.3229 0.7860 3.5953 0.7743 1.7043 2.6794 1.0964 1.7688 1.2978 0.9752 1.3911 1.1657 0.8551 0.9221 2.4817 1.6020 2.0987 1.4069 3.2612 5.1414 6.9451 5.6013 3.9349 2.0299 2.6267 3.6550 2.4312 1.7738 3.6163 1.3821 4.8205 13.1149 8.6640 2.7828 9.1497 8.9431 8.1011 5.4522 6.1558 6.3116 6.2376 6.2748 6.3496 6.4117 6.4095 6.5024 6.4513 6.5420 7.5955 8.7951 0.0224 0.8741 0.3075 0.1426 0.2727 6.6637 0.0708 0.0010 1.0610 1.9721 0.0479 0.2450 5.7934 4.6751 0.5503 9.9431 17.1118 0.8337 5.3962 72.0786 0.2581 67.1928 13.6959 19.6245 0.7846 0.6365 83.2735 1.6379 3.6851 11.7079 7.4919 12.8943 70.2317 2.7047 0.3737 7.6838 40.0892 46.5102 1.3671 12.5095 0.2144 14.5490 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