Gaussian 09 GINC-KIMIK2029 CBGUSER 000221149 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 241.58629999999988 0 1 AuxInfo=1/0/N:12,13,17,16,10,11,7,8,9,6,15,14,1,5,4,3,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31ClOO1O1NC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s7s9;s8s9;s7;s8;s2s3s6;s4s5s9;s2;s1s16;s10;s11;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7112.inp" -scrdir="/scratch/" chk=000221149.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221149 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 35 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 16 16 16 17 17 17 14 16 14 15 15 30 31 7 8 14 10 12 11 13 10 11 15 18 19 20 21 22 23 24 25 17 26 27 28 29 1.7864 1.3876 1.4555 1.2074 1.2169 1.3944 1.0035 1.0084 1.4102 1.4111 1.4816 1.404 1.489 1.4034 1.4903 1.3962 1.3959 1.5052 1.089 1.0906 1.1032 1.1047 1.0967 1.1056 1.0986 1.1002 1.5179 1.1059 1.1105 1.107 1.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 15 30 7 7 8 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 7 7 7 20 20 21 8 8 8 23 23 24 2 2 3 4 4 5 2 2 2 17 17 26 1 1 1 16 16 28 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 30 31 31 8 14 14 10 12 12 11 13 13 11 15 15 9 18 18 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 6 6 5 9 9 17 26 27 26 27 27 16 28 29 28 29 29 117.8199 123.2246 119.8653 116.8331 120.8661 120.4035 118.7046 119.1465 120.6644 120.1882 119.158 120.7426 120.0989 121.2997 120.06 118.6317 119.7602 119.9076 120.3242 119.7606 120.1991 120.0288 111.5632 111.2102 113.467 105.975 106.8797 107.3328 111.4868 112.9632 111.5346 106.4913 106.9346 107.0716 120.9941 109.3546 129.6099 120.2972 124.734 114.968 106.2622 104.1581 110.3399 112.3124 113.1359 110.1743 109.2483 108.0489 107.5522 111.7322 111.4152 108.6993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 30 30 31 31 8 8 14 14 7 7 14 14 7 7 8 8 6 6 12 12 6 6 6 10 10 10 6 6 13 13 6 6 6 11 11 11 11 11 15 15 10 10 15 15 10 10 11 11 2 2 2 26 26 26 27 27 27 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 14 14 16 16 16 15 15 15 15 7 7 7 7 8 8 8 8 14 14 14 14 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 3 6 17 26 27 4 9 4 9 10 12 10 12 11 13 11 13 2 3 2 3 9 18 9 18 20 21 22 20 21 22 9 19 9 19 23 24 25 23 24 25 7 18 7 18 8 19 8 19 4 5 4 5 1 28 29 1 28 29 1 28 29 -4.4562 177.6694 -121.4752 119.7444 1.525 -177.7429 1.9442 -1.0365 178.6506 -0.9231 178.7424 -179.0484 0.6171 1.0798 -179.1682 179.2364 -1.0116 -64.8371 117.5281 116.9975 -60.6372 0.1499 179.1272 -179.5172 -0.5399 -62.6818 55.4041 176.526 116.9802 -124.9339 -3.812 -0.4625 -179.2305 179.7839 1.0159 48.7052 168.581 -70.7578 -131.5452 -11.6694 108.9918 0.4629 -178.5101 179.3828 0.4098 -0.304 178.4661 -179.239 -0.4688 -117.1925 63.1363 61.756 -117.9152 71.5236 -168.9734 -47.1664 -175.2026 -55.6997 66.1073 -49.7 69.8029 -168.3901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 186 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 8030 LenP2D= 26051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.29D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00177 0.00279 0.00546 0.00574 0.01186 0.01534 0.01598 0.01692 0.01708 0.01755 0.01821 0.02010 0.02028 0.02098 0.02146 0.02285 0.02885 0.04830 0.05463 0.05695 0.05846 0.06306 0.06984 0.07173 0.07237 0.07283 0.07391 0.11248 0.13644 0.14924 0.15578 0.15913 0.15940 0.15987 0.16003 0.16016 0.16045 0.16061 0.16113 0.16179 0.16500 0.22163 0.22437 0.23342 0.23552 0.23723 0.24772 0.24933 0.25106 0.25123 0.25386 0.25500 0.26674 0.29263 0.31312 0.32002 0.32652 0.32739 0.32909 0.32942 0.33145 0.33176 0.33377 0.33501 0.33599 0.33834 0.33977 0.34111 0.34539 0.34738 0.35181 0.35580 0.38684 0.39780 0.42295 0.44556 0.45156 0.45976 0.46162 0.46308 0.47874 0.48455 0.49792 0.54257 0.83348 0.98884 RFO step: Lambda=-4.00913936D-08. 1 2 0.00103074 0.00000064 0.00000058 0.00000001 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 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 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 3.56651 2.65553 2.80416 2.37167 2.39923 2.62050 1.92252 1.92619 2.70326 2.70653 2.82989 2.67308 2.87202 2.66739 2.86967 2.67452 2.66958 2.85356 2.07248 2.06895 2.08838 2.08405 2.08500 2.08553 2.08285 2.08946 2.86327 2.09411 2.08647 2.07965 2.07759 2.01533 2.14658 2.05370 2.07893 2.11261 2.10901 2.06089 2.06406 2.14566 2.07295 2.06755 2.13626 2.07931 2.07859 2.15700 2.04739 2.12172 2.05412 2.10657 2.12097 2.10422 2.05795 1.95187 1.94911 1.92784 1.85454 1.88091 1.89646 1.93774 1.92746 1.95467 1.89868 1.85517 1.88756 2.12050 1.95404 2.20816 2.11616 2.12770 2.03928 1.87749 1.90096 1.91458 1.91974 1.96393 1.88648 1.94805 1.83918 1.84629 1.93435 1.95490 1.93601 -0.05656 3.11654 3.10383 1.02364 -1.03790 -3.02245 0.10847 0.02244 -3.12983 -0.02913 3.07735 -3.13056 -0.02409 0.03978 -3.11434 -3.14089 -0.01183 -0.84501 2.33001 2.33557 -0.77259 -0.00694 3.09265 -3.11491 -0.01531 -0.87158 1.20418 -2.96637 2.23472 -1.97270 0.13993 -0.01471 3.13690 3.13899 0.00742 1.14411 -3.03148 -0.92667 -2.01009 0.09750 2.20232 0.03139 -3.06696 -3.13316 0.05168 -0.02021 3.11162 -3.14028 -0.00845 -2.82923 0.32311 0.28979 -2.84105 1.21378 -3.02519 -0.85283 -3.00126 -0.95704 1.21532 -0.89697 1.14725 -2.96357 0.00006 0.00002 -0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00028 0.00006 0.00001 0.00001 -0.00005 0.00004 0.00001 0.00000 0.00006 -0.00005 -0.00008 -0.00004 0.00002 0.00004 -0.00001 0.00005 -0.00003 0.00003 -0.00001 0.00000 0.00005 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00005 0.00002 -0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00005 -0.00001 -0.00003 0.00004 -0.00014 0.00011 -0.00001 0.00005 -0.00004 0.00003 -0.00006 0.00000 0.00014 -0.00008 -0.00006 0.00005 0.00003 -0.00006 0.00004 0.00003 0.00002 -0.00005 -0.00003 -0.00001 -0.00005 0.00002 0.00000 0.00008 -0.00006 -0.00010 -0.00013 0.00008 0.00009 0.00010 -0.00042 -0.00066 -0.00029 -0.00028 -0.00034 0.00030 0.00041 -0.00028 -0.00017 -0.00012 -0.00023 -0.00014 -0.00025 0.00010 0.00023 0.00012 0.00025 0.00009 -0.00017 0.00006 -0.00020 0.00006 0.00015 0.00016 0.00025 -0.00086 -0.00081 -0.00070 -0.00097 -0.00092 -0.00081 -0.00002 -0.00009 -0.00014 -0.00021 0.00126 0.00113 0.00129 0.00139 0.00126 0.00142 0.00002 -0.00008 0.00012 0.00003 -0.00004 0.00003 -0.00014 -0.00008 -0.00059 -0.00070 -0.00049 -0.00060 -0.00078 -0.00089 -0.00063 -0.00080 -0.00091 -0.00065 -0.00070 -0.00080 -0.00055 0.00006 0.00001 -0.00002 -0.00006 -0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00010 0.00002 -0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00006 0.00006 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00005 0.00006 -0.00005 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00006 -0.00008 0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00006 0.00004 -0.00002 -0.00004 0.00000 -0.00006 0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00016 0.00018 0.00062 0.00063 0.00058 0.00022 0.00019 -0.00004 -0.00007 0.00006 0.00003 -0.00014 -0.00017 -0.00002 -0.00015 0.00017 0.00005 -0.00049 -0.00046 -0.00068 -0.00066 -0.00005 -0.00004 -0.00002 -0.00001 -0.00088 -0.00084 -0.00082 -0.00091 -0.00087 -0.00085 -0.00002 -0.00008 0.00010 0.00005 -0.00003 -0.00002 -0.00005 -0.00016 -0.00015 -0.00018 0.00001 0.00000 0.00016 0.00015 0.00003 0.00008 -0.00012 -0.00006 0.00034 0.00037 0.00049 0.00052 -0.00002 -0.00001 0.00004 0.00002 0.00003 0.00007 -0.00002 -0.00001 0.00003 0.00034 0.00007 -0.00001 -0.00005 -0.00008 0.00006 0.00000 0.00001 0.00003 -0.00006 -0.00005 -0.00006 0.00000 0.00003 -0.00002 0.00004 -0.00003 0.00003 -0.00001 0.00000 0.00006 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00006 0.00001 -0.00001 -0.00001 -0.00002 0.00007 -0.00003 0.00001 -0.00005 0.00002 -0.00006 0.00004 -0.00001 -0.00010 0.00010 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00007 -0.00005 -0.00002 -0.00001 0.00003 -0.00017 0.00009 0.00004 0.00010 -0.00010 0.00004 -0.00006 0.00004 0.00011 -0.00009 -0.00003 0.00002 0.00008 -0.00014 0.00006 0.00000 0.00005 -0.00005 -0.00007 0.00005 -0.00001 0.00000 -0.00004 0.00007 -0.00012 -0.00007 -0.00014 0.00011 0.00008 0.00012 -0.00026 -0.00048 0.00033 0.00035 0.00023 0.00052 0.00059 -0.00032 -0.00024 -0.00006 -0.00020 -0.00029 -0.00042 0.00008 0.00008 0.00030 0.00029 -0.00040 -0.00064 -0.00062 -0.00086 0.00001 0.00010 0.00014 0.00024 -0.00173 -0.00166 -0.00152 -0.00187 -0.00180 -0.00166 -0.00005 -0.00016 -0.00004 -0.00016 0.00124 0.00111 0.00124 0.00123 0.00110 0.00123 0.00003 -0.00007 0.00029 0.00019 -0.00001 0.00011 -0.00025 -0.00014 -0.00025 -0.00033 0.00000 -0.00008 -0.00080 -0.00090 -0.00060 -0.00078 -0.00088 -0.00058 -0.00072 -0.00082 -0.00052 3.56685 2.65560 2.80415 2.37162 2.39915 2.62056 1.92252 1.92620 2.70330 2.70646 2.82984 2.67302 2.87203 2.66742 2.86964 2.67457 2.66955 2.85358 2.07247 2.06895 2.08845 2.08403 2.08499 2.08555 2.08286 2.08944 2.86321 2.09412 2.08646 2.07964 2.07757 2.01540 2.14655 2.05371 2.07887 2.11263 2.10896 2.06093 2.06405 2.14556 2.07305 2.06755 2.13626 2.07931 2.07861 2.15700 2.04737 2.12170 2.05419 2.10652 2.12095 2.10422 2.05798 1.95170 1.94920 1.92788 1.85464 1.88081 1.89649 1.93768 1.92749 1.95478 1.89859 1.85515 1.88758 2.12058 1.95390 2.20822 2.11616 2.12774 2.03923 1.87742 1.90101 1.91458 1.91974 1.96389 1.88655 1.94793 1.83911 1.84615 1.93446 1.95498 1.93613 -0.05682 3.11606 3.10416 1.02398 -1.03767 -3.02193 0.10907 0.02212 -3.13007 -0.02919 3.07715 -3.13085 -0.02452 0.03986 -3.11427 -3.14060 -0.01153 -0.84541 2.32937 2.33496 -0.77345 -0.00694 3.09275 -3.11477 -0.01508 -0.87332 1.20252 -2.96789 2.23285 -1.97450 0.13827 -0.01476 3.13674 3.13895 0.00726 1.14534 -3.03038 -0.92543 -2.00886 0.09860 2.20355 0.03141 -3.06703 -3.13287 0.05187 -0.02021 3.11173 -3.14053 -0.00859 -2.82948 0.32278 0.28979 -2.84113 1.21298 -3.02609 -0.85342 -3.00205 -0.95793 1.21474 -0.89768 1.14644 -2.96408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.004987 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.575083e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 16 16 16 17 17 17 14 16 14 15 15 30 31 7 8 14 10 12 11 13 10 11 15 18 19 20 21 22 23 24 25 17 26 27 28 29 1.8873 1.4052 1.4839 1.255 1.2696 1.3867 1.0174 1.0193 1.4305 1.4322 1.4975 1.4145 1.5198 1.4115 1.5186 1.4153 1.4127 1.51 1.0967 1.0948 1.1051 1.1028 1.1033 1.1036 1.1022 1.1057 1.5152 1.1082 1.1041 1.1005 1.0994 -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 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 14 15 15 30 7 7 8 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 7 7 7 20 20 21 8 8 8 23 23 24 2 2 3 4 4 5 2 2 2 17 17 26 1 1 1 16 16 28 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 30 31 31 8 14 14 10 12 12 11 13 13 11 15 15 9 18 18 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 6 6 5 9 9 17 26 27 26 27 27 16 28 29 28 29 29 115.4701 122.99 117.6684 119.1137 121.0435 120.8375 118.0805 118.2617 122.937 118.7714 118.4618 122.3986 119.1357 119.0942 123.5868 117.3066 121.5656 117.6924 120.6977 121.5228 120.5632 117.9116 111.8342 111.6756 110.4571 106.2571 107.7682 108.6589 111.0244 110.4351 111.9942 108.7864 106.2936 108.1493 121.4958 111.958 126.5182 121.247 121.908 116.8421 107.5722 108.9171 109.6976 109.9931 112.5248 108.0874 111.6149 105.3775 105.7848 110.8303 112.0073 110.9253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 16 16 14 14 14 30 30 31 31 8 8 14 14 7 7 14 14 7 7 8 8 6 6 12 12 6 6 6 10 10 10 6 6 13 13 6 6 6 11 11 11 11 11 15 15 10 10 15 15 10 10 11 11 2 2 2 26 26 26 27 27 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 14 14 16 16 16 15 15 15 15 7 7 7 7 8 8 8 8 14 14 14 14 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 3 6 17 26 27 4 9 4 9 10 12 10 12 11 13 11 13 2 3 2 3 9 18 9 18 20 21 22 20 21 22 9 19 9 19 23 24 25 23 24 25 7 18 7 18 8 19 8 19 4 5 4 5 1 28 29 1 28 29 1 28 -3.2404 178.5648 177.8364 58.6502 -59.4675 -173.1734 6.2151 1.2857 -179.3258 -1.6688 176.3189 -179.368 -1.3803 2.2791 -178.4387 -179.96 -0.6777 -48.4156 133.4997 133.8186 -44.2661 -0.3979 177.1959 -178.4712 -0.8774 -49.9379 68.9944 -169.9603 128.0401 -113.0276 8.0176 -0.843 179.7311 179.8508 0.4249 65.5525 -173.6912 -53.094 -115.1699 5.5863 126.1835 1.7984 -175.7238 -179.5167 2.9611 -1.1577 178.2829 -179.9248 -0.4842 -162.1028 18.513 16.6039 -162.7803 69.5442 -173.3306 -48.8634 -171.9598 -54.8346 69.6326 -51.3923 65.7329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.58629999999988 AuxInfo=1/0/N:12,13,17,16,10,11,7,8,9,6,15,14,1,5,4,3,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31ClOO1O1NC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s7s9;s8s9;s7;s8;s2s3s6;s4s5s9;s2;s1s16;s10;s11;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.102432 0.000000 3.768769 2.260231 0.000000 9.140191 7.307479 7.201136 0.000000 8.754968 6.861666 7.461178 2.266489 0.000000 4.561893 2.341661 2.435957 5.074636 5.047697 0.000000 4.494441 2.981457 3.490236 4.692890 4.394728 1.410183 0.000000 5.912423 3.402519 3.138092 4.426400 4.694717 1.411057 2.453857 0.000000 6.904366 4.918310 5.109726 2.415317 2.445777 2.783913 2.422114 2.421362 0.000000 5.813424 4.280300 4.726628 3.458754 3.078884 2.426585 1.403974 2.818007 1.396228 0.000000 6.959014 4.580046 4.475378 3.092537 3.490191 2.427020 2.818443 1.403437 1.395890 2.433724 0.000000 3.422646 2.994605 3.800073 5.913953 5.432558 2.519405 1.488970 3.818569 3.787306 2.508093 4.307356 0.000000 6.484065 3.805232 3.110354 5.477533 5.924246 2.522322 3.820388 1.490323 3.787141 4.308310 2.507692 5.040795 0.000000 3.601443 1.387615 1.207362 6.527316 6.499812 1.481615 2.509697 2.488877 4.265304 3.789082 3.775201 2.919430 2.884645 0.000000 8.291991 6.388029 6.590445 1.216873 1.394353 4.289038 3.803181 3.790283 1.505231 2.514087 2.495570 5.021469 5.001858 5.770263 0.000000 2.698699 1.455462 2.701900 8.740230 8.307399 3.708064 4.344147 4.706383 6.363218 5.688333 5.966237 4.063474 4.820341 2.434940 7.839602 0.000000 1.786418 2.378986 3.807829 9.369074 8.744388 4.525643 4.730684 5.736759 6.986794 6.057781 6.864912 3.973028 6.115876 3.447905 8.408623 1.517863 0.000000 6.139962 5.028603 5.606772 3.629224 2.980091 3.416076 2.163708 3.906799 2.161171 1.088976 3.418070 2.717421 5.397040 4.669870 2.724301 6.378912 6.524973 0.000000 7.980281 5.480844 5.233230 2.981209 3.693118 3.420083 3.908868 2.167714 2.159109 3.417641 1.090642 5.397682 2.721673 4.654215 2.689518 6.818539 7.818065 4.311935 0.000000 2.947005 3.230591 3.485602 6.426484 6.260819 2.865804 2.154428 4.187799 4.424285 3.227590 4.817978 1.103217 5.266596 2.925937 5.678621 4.059716 3.930533 3.454488 5.885007 0.000000 2.845069 2.394283 3.785694 6.722823 6.008894 2.813228 2.151177 4.161142 4.457672 3.270585 4.824267 1.104693 5.222886 2.832659 5.736405 3.310517 3.049776 3.533415 5.899258 1.763025 0.000000 4.061871 4.002851 4.884773 5.916789 5.251288 3.451845 2.172670 4.625488 4.033514 2.640888 4.848942 1.096747 5.955230 4.008832 5.020508 5.022775 4.717790 2.387466 5.917594 1.767086 1.773445 0.000000 6.161391 3.810180 2.487144 6.150021 6.776415 2.780115 4.131948 2.156509 4.484544 4.823006 3.308312 5.168683 1.105616 2.703778 5.757411 4.606772 5.938999 5.889243 3.590713 5.164546 5.363155 6.156984 0.000000 7.560763 4.894695 4.111613 5.275934 5.972221 3.445299 4.616409 2.169252 4.029351 4.841302 2.640209 5.941845 1.098643 3.962896 4.992051 5.903798 7.212688 5.907828 2.396419 6.182656 6.209603 6.785913 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9.121301 8.247477 4.566267 4.551899 5.783132 6.738092 5.756366 6.762954 3.741984 6.333471 3.784760 8.079693 2.182338 1.108872 6.120350 7.736053 3.971479 2.675141 4.326260 6.342616 7.411619 5.998085 2.597061 3.120773 1.800596 0.000000 8.306313 6.397674 7.287131 3.180384 1.003467 4.852477 4.146793 4.664953 2.632712 2.969849 3.652428 5.068544 5.919300 6.231635 2.117655 7.813368 8.172718 2.849427 4.013227 6.007256 5.494970 4.866901 6.800472 6.102974 6.185450 8.069232 8.460140 9.224510 7.586297 0.000000 9.723272 7.866961 8.446058 2.516613 1.008366 6.042985 5.378921 5.630458 3.379766 4.034328 4.361244 6.371685 6.801985 7.501214 2.088375 9.311052 9.729589 3.815541 4.402410 7.186059 6.963495 6.109153 7.668125 6.751316 7.224488 9.606305 9.861310 10.803636 9.204890 1.713839 0.000000 0.8797408 0.2067128 0.1808776 -10.03661 -10.00497 -9.97330 -9.96873 -9.92667 -9.92662 -9.92212 -9.92088 -9.91001 -9.90816 -9.89010 -9.88655 -9.18192 -7.00758 -6.99371 -6.99341 -1.03968 -0.97346 -0.95824 -0.82869 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22406 0.97381 1.01177 1.08465 0.91774 1.80282 1.79993 1.78583 0.22715 0.22761 0.22850 0.92565 0.88686 0.71091 0.94792 0.90830 0.58414 1.13237 0.85930 0.94954 0.88277 1.01477 1.24492 1.17887 0.18795 0.44358 0.35549 1.13245 0.85921 0.97334 0.84509 1.25159 1.04952 1.11013 0.36579 0.30640 0.30334 1.13244 0.85925 0.97148 0.83916 1.18780 1.09527 1.12851 0.30273 0.36904 0.32670 1.15915 0.83129 0.83016 0.71010 0.99694 1.11317 1.03528 0.22789 0.43011 0.28833 1.17423 0.81375 0.74936 0.45158 0.88320 0.93156 0.83562 -0.05512 -0.07939 0.20603 1.17438 0.81382 0.76090 0.36617 0.92867 0.91089 0.75190 -0.09952 -0.20888 0.19013 1.17437 0.81381 0.75925 0.37682 0.92599 0.91323 0.75312 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-106.5300 -99.6080 -109.5764 -7.3811 3.0746 -0.5795 -1.2919 5.6301 -4.3382 -7.3811 3.0746 -0.5795 28.4591 -39.7657 -90.9349 -62.0478 19.1585 -144.6160 -37.8415 1.5174 -38.6072 10.0001 -5649.8131 -1332.1866 -433.9629 -417.8413 -5.5537 -193.3002 -42.2634 -140.2773 -36.5950 -1149.5492 -1035.3966 -295.7426 -94.8245 -61.1500 -78.1630 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 0 241.58629999999988 AuxInfo=1/0/N:12,13,17,16,10,11,7,8,9,6,15,14,1,5,4,3,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31ClOO1O1NC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s7s9;s8s9;s7;s8;s2s3s6;s4s5s9;s2;s1s16;s10;s11;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.226764 0.000000 5.163816 2.322195 0.000000 9.915384 7.388170 7.200437 0.000000 9.006661 7.105422 7.559020 2.315477 0.000000 5.311257 2.406455 2.460582 5.096996 5.153675 0.000000 5.122493 2.946050 3.619097 4.891165 4.349835 1.430506 0.000000 6.655244 3.584764 3.050653 4.260444 4.915671 1.432233 2.492137 0.000000 7.492395 5.043922 5.163905 2.432861 2.468639 2.833279 2.469807 2.464380 0.000000 6.348099 4.295365 4.821766 3.708865 2.945449 2.442029 1.414534 2.839166 1.415298 0.000000 7.608862 4.742993 4.421450 2.854563 3.718285 2.443481 2.843088 1.411523 1.412679 2.437847 0.000000 4.055692 2.887685 4.075112 6.216610 5.280866 2.592364 1.519809 3.902480 3.843821 2.525908 4.361482 0.000000 7.324786 4.100781 2.949132 5.174514 6.231783 2.586118 3.897397 1.518561 3.840987 4.357223 2.526988 5.177159 0.000000 4.500013 1.405247 1.255032 6.554963 6.629281 1.497513 2.546585 2.512566 4.330443 3.825486 3.802597 3.024658 2.951083 0.000000 8.838326 6.524742 6.638723 1.269619 1.386709 4.341853 3.874782 3.816014 1.510037 2.578337 2.496616 5.102881 5.017402 5.838235 0.000000 2.822143 1.483896 2.713325 8.823013 8.584855 3.771106 4.367022 4.847451 6.501785 5.747920 6.109406 4.063498 5.047502 2.443387 7.992677 0.000000 1.887314 2.419774 4.199414 9.676542 9.156861 4.816286 5.128742 5.952443 7.315780 6.439356 7.093524 4.558943 6.276738 3.720065 8.745090 1.515177 0.000000 6.562439 4.991912 5.722976 4.057724 2.675064 3.426774 2.155357 3.934535 2.188752 1.096710 3.438251 2.680203 5.452353 4.697632 2.828677 6.402004 6.940357 0.000000 8.637332 5.685677 5.153962 2.491667 3.991937 3.445997 3.937481 2.182361 2.154610 3.418639 1.094840 5.455169 2.734657 4.691756 2.644553 6.996472 8.011455 4.329510 0.000000 3.894418 2.871544 3.694706 6.872077 6.127359 2.871411 2.186427 4.226811 4.535429 3.313325 4.878483 1.105126 5.331522 2.899044 5.841644 3.773298 4.432816 3.523501 5.953555 0.000000 3.181916 2.488474 4.256257 6.876391 5.860675 2.987683 2.182701 4.334072 4.477232 3.222324 4.906566 1.102830 5.495633 3.125615 5.741305 3.560245 3.742976 3.384390 5.988394 1.766329 0.000000 4.665281 3.969850 5.122192 6.214468 4.943266 3.486243 2.167787 4.652237 4.011245 2.599296 4.831618 1.103333 6.034702 4.100924 5.029736 5.101341 5.456083 2.284010 5.894835 1.784052 1.792250 0.000000 7.470344 4.299630 2.568453 5.788754 6.895045 2.947040 4.276086 2.174053 4.467844 4.865091 3.229660 5.417481 1.103613 2.996880 5.664259 5.054291 6.431337 5.929137 3.449814 5.349016 5.826552 6.297653 0.000000 8.356138 5.141307 4.032477 4.817263 6.218148 3.484985 4.656806 2.165558 4.012109 4.835751 2.600675 6.045711 1.102198 4.034484 4.918612 6.108885 7.290483 5.912106 2.342892 6.283233 6.396169 6.817585 1.793394 0.000000 6.927492 3.744678 2.851663 5.998225 6.884743 2.883536 4.254018 2.187750 4.532156 4.895980 3.305684 5.386065 1.105695 2.854083 5.757492 4.522941 5.667148 5.979915 3.566314 5.555061 5.487655 6.335481 1.767834 1.787913 0.000000 3.806037 2.120418 2.638384 9.058510 9.065447 4.098985 4.973978 4.909124 6.859304 6.304837 6.250774 4.939226 4.775328 2.704577 8.346178 1.108154 2.161463 7.077104 7.017942 4.683323 4.494732 6.016147 4.747605 5.787139 4.086447 0.000000 2.969879 2.127313 2.699115 9.186273 8.956931 4.098925 4.620625 5.232989 6.858307 6.034701 6.503812 4.154594 5.444917 2.720934 8.359170 1.104110 2.190105 6.635586 7.412655 3.577251 3.834898 5.142619 5.246306 6.540048 5.072895 1.790752 0.000000 2.423760 3.390194 4.833864 10.717740 10.251572 5.793826 6.184427 6.878489 8.370671 7.516082 8.079240 5.589856 7.049056 4.577051 9.813556 2.166281 1.100505 8.024516 8.964832 5.358756 4.797437 6.472702 7.120360 8.060443 6.368308 2.476222 2.581151 0.000000 2.428895 2.604684 4.601591 9.412250 8.855703 4.832341 5.129075 5.858325 7.118349 6.321706 6.906842 4.717061 6.202696 3.947311 8.483924 2.180118 1.099415 6.830224 7.782329 4.841847 3.793983 5.583285 6.537158 7.134783 5.512861 2.588898 3.106204 1.812198 0.000000 8.310418 6.704155 7.435206 3.240635 1.017352 4.997212 3.989444 5.032434 2.671139 2.651500 4.030467 4.693106 6.448510 6.406360 2.119971 8.165660 8.608074 2.107791 4.522290 5.612098 5.192453 4.245815 7.116755 6.587326 7.002621 8.738226 8.543941 9.708367 8.299510 0.000000 9.987591 8.119797 8.532594 2.525328 1.019298 6.145062 5.365515 5.816386 3.394660 3.957293 4.540852 6.268646 7.060678 7.628592 2.067519 9.600419 10.159038 3.624624 4.635425 7.105618 6.846556 5.867289 7.726766 6.938448 7.740002 10.067918 9.975135 11.254862 9.832863 1.755862 0.000000 0.7766422 0.1927947 0.1609442 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= 198 199 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 7932 LenP2D= 25600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.13D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1204.78753699266 -1204.70591242664 0.081624566016 -1204.98215174907 -0.276239322423 -1205.04882432396 -0.066672574896 -1205.13990024386 -0.091075919899 -1205.14434601960 -0.004445775737 -1205.14515115113 -0.000805131537 -1205.14539082844 -0.000239677310 -1205.14540701123 -0.000016182787 -1205.14546350461 -0.000056493377 -1205.14546312947 0.000000375140 -1205.14546383353 -0.000000704066 -1205.14546397640 -0.000000142864 -1205.14546399267 -0.000000016268 -1205.14546399300 -0.000000000337 -1205.14546399318 -0.000000000172 -1205.14546399318 -0.000000000009 -1205.14546399 17 1.201330684157e+03 -5.449699514417e+03 1.735210838558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11885441e+00 6.38672480e-01 -2.20212346e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 8 8 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 0.000920405 0.018208523 0.033533377 -0.007446971 0.008256542 -0.013960111 0.021410147 -0.041087826 0.050648803 -0.045661300 -0.030155132 0.046246117 0.005423756 -0.000323932 0.002069571 -0.006795478 -0.001507116 0.002820197 -0.000649698 0.005096637 -0.001433076 -0.004270421 -0.003391363 0.001947171 -0.016966818 0.003921638 -0.004210529 0.003992755 0.002087934 -0.001141401 0.001751647 -0.005153259 0.001980368 0.012095985 0.011452564 0.001516339 0.006304096 -0.016684980 0.004254680 -0.019478759 0.028188714 -0.034543322 0.031651751 0.027785137 -0.042141494 0.007347402 -0.005457751 -0.007155773 0.012735397 -0.007951813 -0.031377178 -0.000765730 0.004085196 0.000368703 -0.001631019 -0.001967092 -0.000381058 0.001316122 -0.000223262 0.001117003 -0.001606533 0.000172513 0.001533569 -0.004993179 0.002430497 0.000074569 0.000242234 0.000655276 -0.001217455 -0.004108564 0.000509010 -0.001183160 0.003060226 -0.000947609 -0.003917343 0.006124085 0.001655762 0.000558363 0.000193268 0.003300101 -0.003503699 -0.002898642 -0.001559857 0.000576504 0.001618126 -0.004924621 0.002128131 0.012477237 0.002826593 -0.007818265 -0.011391527 0.000702976 0.002610397 0.050648803 0.014884431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.16984201326 -1205.16985877774 -0.000016764480 -1205.16985818305 0.000000594692 -1205.16985885624 -0.000000673193 -1205.16985886511 -0.000000008873 -1205.16985886723 -0.000000002122 -1205.16985886750 -0.000000000267 -1205.16985886754 -0.000000000036 -1205.16985886753 0.000000000005 -1205.16985887 9 1.200314528693e+03 -5.367237187644e+03 1.694596924368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -100.698593 -18.819619 -18.772964 -18.734841 -14.026401 -10.041333 -10.010076 -9.981829 -9.975902 -9.937069 -9.934526 -9.934192 -9.930350 -9.920542 -9.910345 -9.894360 -9.891768 -9.177209 -7.003122 -6.989314 -6.989059 -1.021437 -0.947230 -0.942861 -0.831735 -0.801297 -0.786537 -0.724856 -0.722178 -0.697966 -0.646790 -0.623694 -0.613778 -0.583454 -0.543924 -0.532678 -0.523393 -0.498923 -0.481466 -0.461138 -0.447895 -0.430849 -0.423030 -0.407106 -0.399284 -0.388947 -0.384048 -0.379108 -0.371054 -0.368731 -0.365711 -0.364648 -0.354471 -0.345767 -0.335484 -0.330227 -0.314306 -0.310718 -0.306829 -0.271405 -0.265632 -0.261858 -0.245454 -0.234308 -0.231728 -0.226009 -0.206453 -0.097126 -0.048754 -0.043544 -0.041780 0.010571 0.042861 0.048307 0.073691 0.088305 0.093689 0.096923 0.106025 0.106904 0.112458 0.136362 0.143584 0.145875 0.155468 0.161774 0.163097 0.165791 0.170711 0.174115 0.177171 0.186261 0.204978 0.206113 0.227674 0.230838 0.234505 0.239985 0.246999 0.254860 0.258116 0.261144 0.267396 0.277824 0.279084 0.290728 0.302634 0.308080 0.311505 0.324597 0.335989 0.344872 0.352127 0.364655 0.374583 0.381030 0.385846 0.392882 0.406821 0.409718 0.421142 0.431733 0.439391 0.442921 0.449643 0.460037 0.468704 0.479724 0.485609 0.495224 0.511381 0.517756 0.533265 0.565895 0.569125 0.596877 0.609003 0.629962 0.639233 0.677745 0.681887 0.699439 0.709095 0.721032 0.729151 0.752268 0.761171 0.786323 0.815388 0.821208 0.832680 0.851684 0.877189 0.882931 0.886859 0.889187 0.917454 0.932404 0.934383 0.940434 0.984756 0.996132 1.021826 1.024511 1.054265 1.070319 1.082716 1.089087 1.102999 1.116588 1.121707 1.136930 1.157361 1.175019 1.211928 1.230019 1.253293 1.297491 1.317067 1.325598 1.330789 1.423884 1.672108 1.686930 1.724214 5.897037 5.911234 5.922370 8.645065 22.272562 22.446916 22.484005 22.534392 22.568914 22.597774 22.609535 22.637930 22.643806 22.688709 22.729923 22.803699 31.446784 41.491479 41.545770 41.556591 217.517146 137.017150 29.115445 29.116705 29.117747 22.045889 15.955326 15.957637 15.958780 15.957384 15.955251 15.953369 15.954730 15.953670 15.953381 15.952887 15.955307 15.955402 21.398369 20.479606 20.497518 20.497890 2.475240 2.476148 2.803962 2.130206 1.536883 2.267883 1.754603 1.536046 2.101333 1.547594 1.512849 1.628735 1.766998 1.699973 1.495848 1.641245 1.378524 1.382180 1.276974 1.373867 1.467527 1.975534 1.413156 1.575278 1.343082 1.390380 1.526530 1.270170 1.166602 1.415641 1.344196 1.809765 1.678996 1.633239 1.505118 1.836004 1.469380 1.419153 2.274296 2.342436 2.360530 1.994082 1.860461 1.765264 1.425040 2.358873 1.843038 1.931554 1.669717 2.427198 2.067341 1.927437 1.596813 1.342577 1.331894 1.399698 1.259758 1.359691 1.162771 1.378072 1.156415 1.131613 1.454278 1.988060 1.285548 1.307131 1.395925 1.245649 0.984386 1.445740 1.624611 1.648162 1.809893 1.335318 1.430386 1.651753 1.313895 1.590765 1.433958 1.442014 1.408354 1.654244 1.498453 1.235825 1.596173 1.568099 1.448856 1.539084 2.020055 2.161894 1.794874 1.715007 1.936468 1.995766 1.885037 1.919977 1.951536 2.212730 1.883234 2.453387 2.321349 1.797754 2.235959 2.027834 2.136464 2.755218 2.380135 2.085591 1.676123 2.334344 2.000176 2.099803 2.358424 2.049382 3.015393 3.101356 3.416599 2.255686 2.717863 2.379532 2.710674 2.546501 2.318938 2.711988 2.687470 2.684327 2.625569 2.761104 2.631989 2.883759 2.774894 2.736984 2.974362 2.672775 3.020162 2.920666 3.094955 3.008334 2.827654 2.916947 2.950015 2.806732 2.887971 2.907756 2.707601 2.636259 2.843363 2.896846 2.734912 2.745829 2.859725 2.787839 2.935314 2.843332 2.770522 3.050938 3.040483 2.890555 3.143332 2.679831 2.934915 5.065051 5.130801 5.401181 16.521059 16.566062 16.514852 34.757407 57.413121 57.407048 57.410432 57.397570 57.381304 57.414925 57.403143 57.393047 57.391881 57.394204 57.398209 57.386031 80.074444 105.850454 105.840567 105.844763 561.704207 1.200314528693D+03 PT5458.100S 2017-11-30T16:20:50.000+01:00 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 Cl O O O 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 0.008532 -0.249577 -0.196848 -0.212387 -0.622426 0.089176 0.411547 0.363577 0.374570 -0.650676 -0.633121 -0.848410 -0.853497 0.093479 0.079753 -0.262007 -0.601842 0.270291 0.269225 0.246297 0.256844 0.231534 0.269135 0.239973 0.233456 0.230841 0.268578 0.268688 0.273185 0.321412 0.330699 0.00000 -10.04133 -10.01008 -9.98183 -9.97590 -9.93707 -9.93453 -9.93419 -9.93035 -9.92054 -9.91034 -9.89436 -9.89177 -9.17721 -7.00312 -6.98931 -6.98906 -1.02144 -0.94723 -0.94286 -0.83173 -0.80130 -0.78654 -0.72486 -0.72218 -0.69797 -0.64679 -0.62369 -0.61378 -0.58345 -0.54392 -0.53268 -0.52339 -0.49892 -0.48147 -0.46114 -0.44790 -0.43085 -0.42303 -0.40711 -0.39928 -0.38895 -0.38405 -0.37911 -0.37105 -0.36873 -0.36571 -0.36465 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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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22404 0.97397 1.01239 1.08303 0.92743 1.80283 1.78419 1.80030 0.22767 0.22917 0.22794 0.92024 0.68284 0.88741 0.97844 0.61524 0.93147 1.13243 0.85924 0.95227 0.90671 0.98433 1.21172 1.21437 0.18260 0.39582 0.41924 1.13254 0.85914 0.97512 0.87132 1.27625 1.05631 1.04153 0.40298 0.28634 0.33075 1.13252 0.85920 0.97278 0.86152 1.19031 1.14109 1.04341 0.34940 0.33342 0.38677 1.15913 0.83129 0.82505 0.73238 0.99305 0.97651 1.17126 0.23163 0.18918 0.52483 1.17430 0.81380 0.74667 0.50820 0.87104 0.92166 0.82334 -0.01513 -0.09928 0.21396 1.17443 0.81383 0.75817 0.40911 0.91538 0.89819 0.74982 -0.08148 -0.18761 0.17619 1.17443 0.81382 0.75775 0.41609 0.91510 0.90357 0.74519 -0.12855 -0.14870 0.19278 1.17437 0.81391 0.75898 0.42689 0.89075 0.93199 0.77902 -0.07358 -0.26847 0.19719 1.17435 0.81393 0.74658 0.58431 0.91296 0.92297 0.78795 0.17073 0.21468 0.25465 1.17436 0.81390 0.75043 0.60526 0.92684 0.93158 0.76129 0.16854 0.24913 0.23133 1.17417 0.81427 0.72215 0.73984 0.92499 0.88174 0.93132 0.20493 0.18415 0.23355 1.17417 0.81429 0.72226 0.73835 0.93747 0.86396 0.93714 0.23232 0.15940 0.23320 1.17462 0.81370 0.79850 0.32708 0.89918 0.78613 0.75701 0.07020 0.10922 0.14397 1.17456 0.81400 0.79148 0.24452 0.90834 0.83502 0.73615 0.13545 0.05799 0.17028 1.17440 0.81423 0.75012 0.58220 0.68525 0.94112 0.96522 0.00915 0.10417 0.15587 1.17442 0.81411 0.73140 0.78965 0.96244 0.71411 0.92272 0.21824 0.06857 0.19454 0.51770 0.26152 0.50959 0.20511 0.50798 0.26214 0.50373 0.22429 0.51306 0.26816 0.50434 0.22924 0.51230 0.25460 0.50775 0.26712 0.50748 0.25535 0.50809 0.23618 0.50768 0.23045 0.50688 0.21508 0.49360 0.18386 0.48768 0.17499 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 Cl O O O 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 -0.052435 -0.258747 -0.232283 -0.270412 -0.634313 0.041430 0.373986 0.358522 0.368946 -0.583092 -0.612662 -0.811121 -0.812546 0.120393 0.132219 -0.181727 -0.590191 0.220782 0.285296 0.229876 0.271972 0.218781 0.266423 0.233098 0.225131 0.237170 0.255729 0.261866 0.278041 0.322537 0.337331 0.00000 1.08260788e+00 9.57972950e-01 -7.91090834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7517 2.4349 -2.0108 4.1885 -105.4615 -103.8223 -108.6662 -22.0434 -2.6737 3.1637 0.5218 2.1611 -2.6829 -22.0434 -2.6737 3.1637 25.3411 -48.2749 -19.1077 -96.2110 31.1445 -43.8401 -27.6019 -10.2287 -13.8083 19.0895 -6025.0908 -1678.1505 -297.5105 -995.1147 -50.3685 -467.7268 59.1725 -37.5982 45.2328 -1365.6714 -1065.8838 -349.2432 -11.2860 10.5636 -111.6495 0 -1205.1698589 5.597E-9 1.718E-5 0.3879598,1.606692,-1.9946518,-16.3887066,-1.9878176,2.3521475 C01 [X(C12H14Cl1N1O3)] 1.0826079 0.957973 -0.7910908 @ -0.000011936 0.000044429 0.000011153 0.000006319 0.000026798 -0.000016114 -0.000018368 0.000030104 -0.000006117 0.000023048 0.000041971 0.000005698 0.000002028 0.000023722 0.000019937 0.000003346 -0.000004750 0.000012303 -0.000015383 0.000007269 -0.000002927 0.000011178 0.000005074 0.000003744 0.000004401 0.000001917 0.000015370 0.000023015 0.000011389 0.000007976 -0.000013826 0.000007668 0.000003170 0.000016766 -0.000005039 -0.000003576 -0.000004653 0.000009582 -0.000004306 0.000000785 -0.000064821 0.000004805 -0.000026390 -0.000047341 -0.000003209 0.000000790 -0.000002656 -0.000005543 0.000008125 -0.000088227 -0.000030510 -0.000000822 0.000002530 -0.000002898 -0.000002895 0.000004532 0.000003811 0.000002614 -0.000003912 0.000008221 0.000007296 -0.000000092 -0.000012198 0.000010697 0.000001404 -0.000000876 -0.000010006 -0.000001442 0.000003621 -0.000006841 -0.000001261 0.000003488 -0.000007665 -0.000003216 0.000002756 -0.000003835 -0.000009595 -0.000009495 0.000001980 -0.000001813 -0.000009188 -0.000000593 -0.000002922 -0.000001713 -0.000003529 -0.000002015 0.000000657 0.000004074 0.000007625 -0.000000586 0.000000279 0.000013088 0.000002545 241.58629999999988 AuxInfo=1/0/N:12,13,17,16,10,11,7,8,9,6,15,14,1,5,4,3,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31ClOO1O1NC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s7s9;s8s9;s7;s8;s2s3s6;s4s5s9;s2;s1s16;s10;s11;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000221149 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.58629999999988 0 1 AuxInfo=1/0/N:12,13,17,16,10,11,7,8,9,6,15,14,1,5,4,3,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31ClOO1O1NC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s7s9;s8s9;s7;s8;s2s3s6;s4s5s9;s2;s1s16;s10;s11;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32311.inp" -scrdir="/scratch/" chk=000221149-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 000221149 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 35 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000335 0.000061 0.143884 0.029942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.255096e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.1558440100 206 476 206 67 67 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 31 31 31 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 0 241.58629999999988 AuxInfo=1/0/N:12,13,17,16,10,11,7,8,9,6,15,14,1,5,4,3,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31ClOO1O1NC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s7s9;s8s9;s7;s8;s2s3s6;s4s5s9;s2;s1s16;s10;s11;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.226764 0.000000 5.163816 2.322195 0.000000 9.915384 7.388171 7.200437 0.000000 9.006660 7.105422 7.559020 2.315478 0.000000 5.311256 2.406455 2.460582 5.096997 5.153675 0.000000 5.122492 2.946051 3.619097 4.891166 4.349835 1.430507 0.000000 6.655244 3.584765 3.050653 4.260444 4.915671 1.432233 2.492137 0.000000 7.492394 5.043922 5.163906 2.432861 2.468639 2.833280 2.469808 2.464379 0.000000 6.348099 4.295365 4.821766 3.708865 2.945449 2.442030 1.414534 2.839166 1.415298 0.000000 7.608861 4.742993 4.421450 2.854564 3.718285 2.443481 2.843088 1.411523 1.412678 2.437846 0.000000 4.055692 2.887685 4.075112 6.216611 5.280865 2.592364 1.519808 3.902480 3.843821 2.525908 4.361481 0.000000 7.324787 4.100781 2.949132 5.174514 6.231783 2.586119 3.897398 1.518562 3.840987 4.357223 2.526988 5.177159 0.000000 4.500013 1.405247 1.255033 6.554963 6.629281 1.497512 2.546585 2.512565 4.330443 3.825486 3.802597 3.024658 2.951083 0.000000 8.838326 6.524743 6.638724 1.269619 1.386709 4.341854 3.874783 3.816014 1.510038 2.578338 2.496616 5.102882 5.017402 5.838236 0.000000 2.822142 1.483896 2.713325 8.823013 8.584855 3.771106 4.367022 4.847451 6.501785 5.747920 6.109406 4.063498 5.047502 2.443387 7.992677 0.000000 1.887313 2.419774 4.199415 9.676543 9.156861 4.816286 5.128742 5.952444 7.315780 6.439356 7.093524 4.558943 6.276739 3.720066 8.745090 1.515177 0.000000 6.562439 4.991912 5.722976 4.057725 2.675064 3.426774 2.155356 3.934535 2.188752 1.096710 3.438250 2.680203 5.452353 4.697631 2.828678 6.402003 6.940356 0.000000 8.637332 5.685678 5.153962 2.491666 3.991937 3.445997 3.937481 2.182361 2.154609 3.418639 1.094840 5.455169 2.734657 4.691756 2.644554 6.996472 8.011455 4.329510 0.000000 3.894419 2.871545 3.694707 6.872078 6.127359 2.871411 2.186427 4.226811 4.535428 3.313325 4.878482 1.105126 5.331522 2.899044 5.841645 3.773299 4.432817 3.523500 5.953556 0.000000 3.181916 2.488475 4.256258 6.876391 5.860675 2.987683 2.182700 4.334072 4.477232 3.222324 4.906565 1.102829 5.495634 3.125616 5.741305 3.560246 3.742977 3.384389 5.988394 1.766329 0.000000 4.665281 3.969851 5.122193 6.214468 4.943266 3.486243 2.167787 4.652237 4.011245 2.599296 4.831618 1.103334 6.034703 4.100925 5.029736 5.101341 5.456084 2.284009 5.894835 1.784052 1.792250 0.000000 7.470344 4.299630 2.568453 5.788753 6.895045 2.947040 4.276086 2.174053 4.467843 4.865091 3.229660 5.417481 1.103613 2.996880 5.664259 5.054291 6.431338 5.929137 3.449814 5.349016 5.826552 6.297653 0.000000 8.356138 5.141307 4.032477 4.817263 6.218148 3.484986 4.656807 2.165558 4.012109 4.835751 2.600675 6.045711 1.102198 4.034485 4.918612 6.108886 7.290484 5.912106 2.342892 6.283233 6.396170 6.817586 1.793394 0.000000 6.927492 3.744678 2.851664 5.998225 6.884743 2.883536 4.254018 2.187751 4.532155 4.895980 3.305684 5.386065 1.105695 2.854083 5.757492 4.522942 5.667149 5.979915 3.566313 5.555062 5.487655 6.335482 1.767834 1.787914 0.000000 3.806037 2.120417 2.638384 9.058510 9.065447 4.098984 4.973978 4.909124 6.859303 6.304837 6.250773 4.939225 4.775329 2.704576 8.346178 1.108154 2.161463 7.077103 7.017942 4.683323 4.494732 6.016148 4.747606 5.787140 4.086448 0.000000 2.969879 2.127313 2.699115 9.186273 8.956931 4.098924 4.620625 5.232989 6.858306 6.034701 6.503811 4.154594 5.444917 2.720933 8.359170 1.104110 2.190106 6.635586 7.412654 3.577251 3.834898 5.142620 5.246306 6.540048 5.072895 1.790752 0.000000 2.423760 3.390193 4.833864 10.717740 10.251572 5.793826 6.184427 6.878489 8.370671 7.516082 8.079240 5.589856 7.049057 4.577051 9.813556 2.166280 1.100504 8.024515 8.964832 5.358757 4.797438 6.472703 7.120360 8.060443 6.368309 2.476221 2.581151 0.000000 2.428895 2.604684 4.601592 9.412251 8.855703 4.832341 5.129075 5.858326 7.118349 6.321706 6.906842 4.717060 6.202696 3.947311 8.483924 2.180117 1.099414 6.830224 7.782329 4.841848 3.793984 5.583286 6.537159 7.134784 5.512862 2.588898 3.106204 1.812198 0.000000 8.310417 6.704156 7.435206 3.240637 1.017352 4.997213 3.989444 5.032434 2.671139 2.651500 4.030467 4.693106 6.448510 6.406360 2.119971 8.165659 8.608074 2.107792 4.522290 5.612098 5.192452 4.245815 7.116755 6.587326 7.002620 8.738225 8.543940 9.708366 8.299510 0.000000 9.987590 8.119797 8.532594 2.525329 1.019298 6.145062 5.365515 5.816386 3.394660 3.957294 4.540852 6.268646 7.060678 7.628592 2.067518 9.600418 10.159038 3.624624 4.635425 7.105618 6.846555 5.867288 7.726765 6.938448 7.740001 10.067918 9.975135 11.254862 9.832863 1.755862 0.000000 C12H14ClNO3 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 0 241.58629999999988 AuxInfo=1/0/N:12,13,17,16,10,11,7,8,9,6,15,14,1,5,4,3,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31ClOO1O1NC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;s7s9;s8s9;s7;s8;s2s3s6;s4s5s9;s2;s1s16;s10;s11;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7766422 0.1927947 0.1609442 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= 9045 NPrTT= 45548 LenC2= 7932 LenP2D= 25600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.13D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1204.81294865627 -1204.61961042424 0.193338232024 -1204.97756956012 -0.357959135876 -1205.05697434544 -0.079404785320 -1205.16077764738 -0.103803301943 -1205.16798464221 -0.007206994831 -1205.16917831191 -0.001193669698 -1205.16958748207 -0.000409170163 -1205.16963282102 -0.000045338947 -1205.16963555735 -0.000002736329 -1205.16991595739 -0.000280400038 -1205.16991613793 -0.000000180544 -1205.16991611908 0.000000018851 -1205.16991638313 -0.000000264048 -1205.16991642176 -0.000000038632 -1205.16991642386 -0.000000002096 -1205.16991642405 -0.000000000196 -1205.16991642407 -0.000000000015 -1205.16991642407 0.000000000004 -1205.16991642 19 1.200314199929e+03 -5.367236220407e+03 1.694596260044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747223. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.70D-15 1.04D-09 XBig12= 3.85D+02 1.18D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.70D-15 1.04D-09 XBig12= 1.49D+02 2.16D+00. 93 vectors produced by pass 2 Test12= 9.70D-15 1.04D-09 XBig12= 5.34D-01 6.26D-02. 93 vectors produced by pass 3 Test12= 9.70D-15 1.04D-09 XBig12= 2.74D-04 1.84D-03. 70 vectors produced by pass 4 Test12= 9.70D-15 1.04D-09 XBig12= 3.62D-08 1.51D-05. 9 vectors produced by pass 5 Test12= 9.70D-15 1.04D-09 XBig12= 2.47D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 9.70D-15 1.04D-09 XBig12= 1.16D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.119 -8.792 176.040 -8.831 -7.591 89.321 354.493 -4.164 360.803 -24.675 -9.594 151.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1916.500S 2017-11-30T16:29:04.000+01:00 -100.69864 -18.81963 -18.77298 -18.73483 -14.02640 -10.04135 -10.01007 -9.98183 -9.97591 -9.93706 -9.93454 -9.93420 -9.93035 -9.92054 -9.91034 -9.89435 -9.89176 -9.17725 -7.00317 -6.98936 -6.98911 -1.02144 -0.94722 -0.94287 -0.83173 -0.80130 -0.78655 -0.72486 -0.72218 -0.69797 -0.64679 -0.62369 -0.61378 -0.58346 -0.54393 -0.53268 -0.52339 -0.49892 -0.48147 -0.46114 -0.44790 -0.43085 -0.42304 -0.40711 -0.39929 -0.38895 -0.38405 -0.37911 -0.37105 -0.36873 -0.36571 -0.36465 -0.35447 -0.34577 -0.33548 -0.33023 -0.31431 -0.31072 -0.30683 -0.27142 -0.26565 -0.26190 -0.24546 -0.23430 -0.23173 -0.22600 -0.20644 -0.09712 -0.04875 -0.04355 -0.04179 0.01057 0.04286 0.04831 0.07366 0.08830 0.09369 0.09692 0.10602 0.10690 0.11246 0.13636 0.14359 0.14587 0.15547 0.16177 0.16310 0.16579 0.17072 0.17412 0.17717 0.18625 0.20497 0.20611 0.22768 0.23082 0.23449 0.23994 0.24701 0.25487 0.25813 0.26114 0.26738 0.27781 0.27910 0.29073 0.30263 0.30807 0.31149 0.32459 0.33598 0.34488 0.35210 0.36467 0.37459 0.38101 0.38585 0.39289 0.40680 0.40974 0.42113 0.43174 0.43933 0.44290 0.44964 0.46002 0.46867 0.47970 0.48556 0.49523 0.51134 0.51776 0.53326 0.56588 0.56910 0.59688 0.60895 0.62996 0.63923 0.67772 0.68190 0.69942 0.70907 0.72103 0.72910 0.75224 0.76115 0.78631 0.81539 0.82117 0.83268 0.85167 0.87718 0.88292 0.88686 0.88917 0.91745 0.93240 0.93438 0.94042 0.98477 0.99611 1.02183 1.02450 1.05426 1.07033 1.08273 1.08910 1.10300 1.11658 1.12173 1.13695 1.15735 1.17500 1.21190 1.23001 1.25324 1.29749 1.31706 1.32559 1.33079 1.42389 1.67209 1.68696 1.72421 5.89703 5.91116 5.92232 8.64501 22.27256 22.44691 22.48401 22.53439 22.56891 22.59778 22.60954 22.63794 22.64381 22.68871 22.72993 22.80370 31.44679 41.49147 41.54576 41.55660 217.51710 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 Cl O O O 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 -0.052424 -0.258734 -0.232147 -0.270451 -0.634248 0.041064 0.374073 0.358721 0.368996 -0.583002 -0.612730 -0.811238 -0.812566 0.120225 0.132221 -0.181483 -0.590281 0.220763 0.285285 0.229860 0.272018 0.218775 0.266439 0.233101 0.225138 0.237187 0.255685 0.261867 0.278056 0.322513 0.337316 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 Cl O O O N C C C C C C C C C C C C -0.052424 -0.258734 -0.232147 -0.270451 0.025581 0.041064 0.374073 0.358721 0.368996 -0.362239 -0.327444 -0.090585 -0.087888 0.120225 0.132221 0.311389 -0.050359 0.00000 -1.21292250e+00 -8.42320828e-01 -7.31827626e-01 2.15119261e+02 -8.79168199e+00 1.76040477e+02 -8.83083511e+00 -7.59110148e+00 8.93211354e+01 -13.6664 -4.2134 -3.0613 -0.0022 0.0007 0.0014 16.4471 38.8697 40.9832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7309 38.8431 40.7874 47.4961 56.6329 111.9630 126.5887 129.8302 140.9851 158.0900 173.4483 223.9116 244.6320 251.7772 263.4692 280.2830 303.8706 380.4606 389.4869 428.6734 441.7010 481.3908 507.8345 526.0889 541.9641 552.4235 573.4053 606.4377 611.6908 616.3570 698.9352 739.2065 767.7896 784.6769 824.3886 885.0516 917.8008 935.4408 936.8736 955.1849 981.0487 1007.2162 1029.5497 1044.7969 1048.3261 1053.1180 1055.6458 1081.0756 1133.8014 1170.1044 1218.8368 1224.0757 1255.0758 1268.6764 1298.3125 1358.9427 1363.4333 1364.0929 1401.5169 1405.3834 1415.9506 1436.5406 1437.3738 1451.8240 1463.6891 1465.5331 1479.0318 1488.8834 1561.6617 1588.1135 1612.1637 1617.0510 1634.8037 2990.8440 2991.7480 2996.6962 3063.3024 3072.8520 3075.4162 3076.8755 3094.9711 3100.6714 3122.0298 3148.3526 3154.7100 3528.1517 3681.1431 5.8787 5.4001 5.2675 5.6971 8.6977 4.3703 2.7611 1.5323 1.6600 1.5578 3.9839 2.8540 4.2020 4.0928 4.4443 3.7075 2.7469 3.5785 4.9016 3.3863 4.2002 1.2743 3.2370 2.7736 3.4718 3.6477 3.6043 3.8860 1.8581 3.6070 4.8249 4.8361 3.4058 4.5338 3.7882 1.4888 5.7447 1.6037 1.9213 3.0876 1.8135 1.5551 4.1958 1.6535 1.7092 1.7236 1.7729 2.5176 1.8046 1.1665 1.3498 2.6019 1.5146 3.1762 1.1988 1.8965 6.3932 2.9729 1.6058 1.2149 2.0937 1.3587 1.5215 1.1068 1.0623 1.0552 1.1285 1.3158 5.5582 2.3918 6.8626 7.0560 2.2404 1.0378 1.0375 1.0609 1.0654 1.0957 1.0942 1.0972 1.0993 1.1005 1.0908 1.1100 1.0920 1.0448 1.1040 0.0009 0.0048 0.0052 0.0076 0.0164 0.0323 0.0261 0.0152 0.0194 0.0229 0.0706 0.0843 0.1482 0.1529 0.1818 0.1716 0.1494 0.3052 0.4381 0.3666 0.4828 0.1740 0.4919 0.4523 0.6008 0.6559 0.6982 0.8420 0.4096 0.8074 1.3887 1.5570 1.1829 1.6447 1.5169 0.6871 2.8511 0.8268 0.9936 1.6598 1.0283 0.9295 2.6203 1.0634 1.1067 1.1262 1.1641 1.7336 1.3668 0.9410 1.1815 2.2970 1.4057 3.0120 1.1906 2.0635 7.0022 3.2593 1.8585 1.4137 2.4732 1.6520 1.8521 1.3746 1.3409 1.3353 1.4544 1.7185 7.9865 3.5542 10.5089 10.8707 3.5279 5.4696 5.4715 5.6130 5.8906 6.0958 6.0975 6.1201 6.2039 6.2337 6.2642 6.4825 6.4029 7.6630 8.8144 3.7820 6.3716 0.3165 7.2158 3.6126 0.3559 6.2066 2.6259 0.7042 3.5191 4.1142 0.4879 4.4485 0.6940 9.5383 3.6887 2.6593 10.2658 1.3741 16.6923 3.0367 87.6970 35.6476 14.7067 28.3196 0.7215 33.4073 21.2388 74.9331 21.4912 4.4404 35.1468 13.5965 1.6445 1.2899 10.8621 8.0954 13.0834 11.9017 5.9020 8.0033 1.0515 265.7794 6.3879 4.6744 15.1019 13.0410 59.6090 55.9701 0.6471 32.9812 203.2973 30.2028 43.4415 21.3754 69.1418 30.8876 107.8164 30.6657 20.8944 0.4770 53.8365 25.2195 12.6839 29.2781 7.7730 28.9032 4.4556 139.8730 53.6759 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