Gaussian 09 GINC-KIMIK2019 CBGUSER 000194029 EM64L-G09RevD.01 21-Oct-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 269.6442999999999 0 1 AuxInfo=1/0/N:19,16,18,14,20,7,9,11,8,10,5,13,15,6,12,17,1,4,2,3/CRV:1.3,2.3,3.3,5.2,10.3,12.3,13.3,15.3,16.3,18.1/rA:36ClNNN1CCCCCC3CC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s5;s2s8;s10;s9s12;s8;s3s12;s10;s1s3s13;s15;s16s18;s4s14;s5;s6;s7;s7;s8;s9;s9;s11;s11;s2;s14;s14;s16;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10179.inp" -scrdir="/scratch/" chk=000194029.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 000194029 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 35 14 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 1 1 1 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 3 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 16 16 18 18 19 17 6 11 30 15 17 34 20 6 7 10 21 9 22 8 23 24 11 14 25 13 26 27 12 16 28 29 13 15 17 20 31 32 18 19 33 19 35 36 1.6918 1.4916 1.4876 1.0263 1.4052 1.4235 1.0014 1.1557 1.5718 1.5377 1.51 1.1211 1.5543 1.1224 1.5395 1.1082 1.1074 1.5487 1.5445 1.1183 1.4811 1.1108 1.11 1.4088 1.3845 1.1109 1.1128 1.441 1.4238 1.38 1.4522 1.1159 1.1158 1.4121 1.4243 1.0868 1.3856 1.0836 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 11 15 15 17 6 6 6 7 7 10 2 2 2 5 5 9 5 5 5 8 8 23 7 7 7 11 11 14 6 6 6 13 13 26 5 5 12 2 2 2 8 8 28 10 10 13 9 9 12 8 8 8 20 20 31 3 3 12 10 10 19 1 1 3 15 15 19 16 16 18 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 30 30 17 34 34 7 10 21 10 21 21 5 9 22 9 22 22 8 23 24 23 24 24 11 14 25 14 25 25 13 26 27 26 27 27 12 16 16 8 28 29 28 29 29 13 15 15 12 17 17 20 31 32 31 32 32 12 18 18 19 33 33 3 13 13 19 35 35 18 36 36 111.6397 110.4136 109.844 107.8091 127.2616 124.9284 109.1616 110.8113 108.4075 112.7488 108.9921 106.5921 111.5034 108.1408 107.6472 113.6045 107.8425 107.8834 111.1825 109.7999 109.7359 109.7598 110.5097 105.7082 110.1822 111.1175 108.6804 109.6279 108.7079 108.4678 109.094 109.3151 111.1645 111.7275 109.9148 105.604 114.8639 128.2071 116.8831 113.0553 108.0691 107.9996 110.7323 110.3805 106.3318 128.1637 122.6829 109.1513 118.9748 135.1421 105.8824 111.8063 109.9888 110.3333 109.3781 109.6841 105.4517 106.7709 133.3944 119.8345 120.5568 121.0792 118.3636 120.0563 129.5585 110.3852 116.8299 121.2813 121.8888 123.2128 117.6139 119.1732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 4 4 20 20 14 14 10 10 -1 -2 180.0539 estimate D2E/DX2|estimate D2E/DX2 180.0463 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 11 11 11 30 30 30 6 6 6 30 30 30 17 17 34 34 15 15 34 34 7 7 7 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 7 7 21 21 2 2 2 5 5 5 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 14 14 14 25 25 25 7 7 7 11 11 11 25 25 25 6 6 26 26 27 27 5 5 16 16 5 5 12 12 10 10 15 15 10 10 13 13 9 9 12 12 3 3 12 12 10 10 33 33 15 15 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 6 6 6 6 6 6 11 11 11 11 11 11 15 15 15 15 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 9 22 5 9 22 8 28 29 8 28 29 12 18 12 18 1 13 1 13 2 9 22 2 9 22 2 9 22 8 23 24 8 23 24 8 23 24 12 16 12 16 12 16 13 26 27 13 26 27 13 26 27 11 14 25 11 14 25 11 14 25 2 28 29 2 28 29 2 28 29 20 31 32 20 31 32 20 31 32 12 17 12 17 12 17 13 15 13 15 19 33 19 33 9 17 9 17 3 18 3 18 1 3 1 3 19 35 19 35 18 36 18 36 16 36 16 36 56.7102 -177.7006 -61.384 -65.7913 59.798 176.1146 -55.4689 -178.3943 66.9596 67.3582 -55.5672 -170.2133 0.3236 -179.5266 179.998 0.1478 179.8139 -0.2441 0.1299 -179.9281 -57.0661 -179.5703 60.9107 178.1822 55.6779 -63.8411 61.5375 -60.9667 179.5143 56.1882 177.848 -66.3751 179.8 -58.5403 57.2367 -62.0497 59.61 175.387 -29.3151 153.2507 -152.0082 30.5575 88.4432 -88.991 -176.3135 61.2451 -54.9446 -51.9722 -174.4137 69.3967 67.5234 -54.918 -171.1076 -54.7305 -176.4401 64.2823 -176.4137 61.8768 -57.4008 67.385 -54.3245 -173.6021 54.0097 175.4444 -67.0801 176.5994 -61.9658 55.5097 -64.9864 56.4484 173.9239 -66.4808 171.7961 55.8746 171.4869 49.7637 -66.1578 52.9239 -68.7993 175.2793 24.3967 -155.2633 145.3765 -34.2835 -97.729 82.611 2.7798 -177.8061 -179.4804 -0.0664 177.4805 -2.2842 0.0905 -179.6742 -0.1277 179.623 -179.6056 0.145 -179.8054 0.0692 -0.293 179.5815 -0.3147 179.7504 179.9946 0.0597 179.7423 -0.2439 -0.0923 179.9214 -0.1256 179.9734 179.6454 -0.2556 0.1221 -179.9783 -179.8917 0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10842 LenP2D= 35259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.01D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00488 0.00535 0.00570 0.00844 0.01355 0.01426 0.01501 0.01603 0.01681 0.01750 0.01801 0.01935 0.01956 0.02018 0.02047 0.02081 0.02112 0.02157 0.02870 0.03391 0.03438 0.03883 0.04094 0.04436 0.04726 0.04856 0.04965 0.05047 0.05375 0.05597 0.05753 0.05900 0.05947 0.06026 0.07312 0.07735 0.08108 0.08211 0.08933 0.09031 0.09467 0.09828 0.11251 0.13620 0.15163 0.15338 0.15972 0.15999 0.16000 0.16016 0.16183 0.16456 0.17496 0.19379 0.19873 0.21163 0.22100 0.22192 0.23410 0.23610 0.24358 0.24818 0.24971 0.26044 0.26390 0.27370 0.27676 0.27895 0.28929 0.29769 0.31035 0.31335 0.31500 0.31762 0.32009 0.32010 0.32308 0.32511 0.32562 0.32612 0.32669 0.32857 0.32899 0.33779 0.33941 0.34672 0.35225 0.35582 0.37273 0.37936 0.40317 0.40754 0.41546 0.42810 0.43004 0.43423 0.46769 0.47179 0.47619 0.47730 1.25640 RFO step: Lambda=-7.07011065D-07. 1 2 0.00061312 0.00000065 0.00000166 0.00000154 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.39266 2.80058 2.79273 1.94830 2.65540 2.66577 1.92280 2.25587 2.98313 2.92678 2.89061 2.10743 2.93968 2.09938 2.92461 2.09067 2.09874 2.94128 2.94304 2.09798 2.84535 2.08728 2.10110 2.67125 2.66398 2.09134 2.09791 2.72630 2.69612 2.61766 2.78340 2.09388 2.09458 2.67006 2.70244 2.07001 2.67212 2.06926 2.07101 1.98399 1.94137 1.95355 1.88842 2.21783 2.17687 1.91180 1.93644 1.85664 1.98694 1.88342 1.88304 1.95888 1.90559 1.86920 1.98138 1.86171 1.88165 1.95002 1.92228 1.90230 1.91174 1.91061 1.86488 1.91556 1.95651 1.89488 1.91747 1.88857 1.88933 1.90606 1.90082 1.90064 1.96365 1.92903 1.86230 2.01436 2.23459 2.03393 1.98035 1.89456 1.88407 1.93068 1.89846 1.87216 2.22109 2.14556 1.91652 2.08840 2.36483 1.82978 1.97621 1.91963 1.91316 1.89044 1.89466 1.86632 1.85162 2.32785 2.10372 2.10668 2.10650 2.07000 2.08193 2.26281 1.93843 2.03545 2.13973 2.10800 2.14096 2.07098 2.07125 3.12469 3.12659 0.93817 -3.13223 -1.09933 -1.28595 0.92683 2.95973 -0.93902 -3.09294 1.16629 1.27877 -0.87515 -2.89911 0.00610 -3.13459 3.13627 -0.00442 3.12986 -0.00492 -0.00064 -3.13542 -0.93875 -3.11012 1.10324 3.13618 0.96480 -1.10502 1.09260 -1.07878 3.13459 0.95853 3.08737 -1.15518 3.13781 -1.01653 1.02410 -1.05581 1.07304 3.11367 -0.51005 2.65915 -2.67611 0.49310 1.51729 -1.59669 -3.09203 1.04054 -0.98404 -0.89212 -3.04274 1.21587 1.16619 -0.98442 -3.00900 -0.95039 -3.08622 1.11066 -3.08528 1.06207 -1.02423 1.15849 -0.97735 -3.06365 0.92732 3.06132 -1.16984 3.08618 -1.06300 0.98902 -1.13764 0.99636 3.04838 -1.08167 3.08391 1.03667 3.06676 0.94916 -1.09808 1.00787 -1.10973 3.12622 0.41003 -2.70825 2.52283 -0.59545 -1.68054 1.48437 0.04070 -3.10662 -3.12520 0.01066 3.10266 -0.03293 -0.01106 3.13654 0.01413 3.13882 -3.12235 0.00234 3.14117 -0.00119 -0.00527 3.13556 -0.01169 3.12219 -3.13233 0.00155 3.13282 -0.00521 -0.00776 3.13739 0.00234 -3.13548 3.13804 0.00023 0.00728 -3.13810 -3.13781 0.00001 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2.09792 2.84525 2.08741 2.10122 2.67127 2.66389 2.09139 2.09800 2.72626 2.69598 2.61768 2.78294 2.09397 2.09463 2.67019 2.70264 2.07007 2.67194 2.06936 2.07101 1.98472 1.94236 1.95459 1.88830 2.21783 2.17700 1.91169 1.93639 1.85661 1.98691 1.88365 1.88303 1.95877 1.90597 1.86955 1.98121 1.86121 1.88172 1.94999 1.92248 1.90222 1.91183 1.91070 1.86460 1.91544 1.95632 1.89497 1.91751 1.88861 1.88947 1.90618 1.90093 1.90066 1.96361 1.92914 1.86196 2.01433 2.23467 2.03389 1.98022 1.89500 1.88462 1.93053 1.89803 1.87189 2.22116 2.14562 1.91640 2.08831 2.36481 1.82987 1.97625 1.91956 1.91319 1.89074 1.89472 1.86592 1.85184 2.32760 2.10374 2.10666 2.10655 2.06996 2.08210 2.26271 1.93835 2.03539 2.13943 2.10835 2.14100 2.07080 2.07138 3.12533 3.12685 0.93792 -3.13250 -1.09913 -1.28908 0.92368 2.95706 -0.93874 -3.09270 1.16632 1.28192 -0.87204 -2.89621 0.00570 -3.13402 3.13588 -0.00384 3.13014 -0.00495 -0.00037 -3.13546 -0.93847 -3.11013 1.10358 3.13660 0.96494 -1.10453 1.09307 -1.07858 3.13513 0.95869 3.08777 -1.15506 3.13782 -1.01629 1.02407 -1.05567 1.07340 3.11376 -0.51034 2.65891 -2.67620 0.49305 1.51694 -1.59700 -3.09216 1.04031 -0.98394 -0.89222 -3.04294 1.21599 1.16541 -0.98531 -3.00956 -0.95055 -3.08624 1.11053 -3.08574 1.06176 -1.02466 1.15827 -0.97741 -3.06383 0.92700 3.06138 -1.17047 3.08558 -1.06323 0.98811 -1.13802 0.99635 3.04769 -1.08281 3.08241 1.03567 3.06586 0.94790 -1.09884 1.00682 -1.11114 3.12530 0.41020 -2.70714 2.52320 -0.59414 -1.68054 1.48531 0.04102 -3.10656 -3.12491 0.01069 3.10253 -0.03299 -0.01114 3.13652 0.01391 3.13791 -3.12235 0.00166 -3.14113 -0.00111 -0.00460 3.13541 -0.01246 3.12177 -3.13224 0.00199 3.13162 -0.00610 -0.00788 3.13758 0.00237 -3.13537 3.13802 0.00028 0.00735 -3.13810 -3.13804 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000038 0.003945 0.000613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.013515e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 16 16 18 18 19 17 6 11 30 15 17 34 20 6 7 10 21 9 22 8 23 24 11 14 25 13 26 27 12 16 28 29 13 15 17 20 31 32 18 19 33 19 35 36 1.7953 1.482 1.4778 1.031 1.4052 1.4107 1.0175 1.1938 1.5786 1.5488 1.5296 1.1152 1.5556 1.1109 1.5476 1.1063 1.1106 1.5565 1.5574 1.1102 1.5057 1.1045 1.1119 1.4136 1.4097 1.1067 1.1102 1.4427 1.4267 1.3852 1.4729 1.108 1.1084 1.4129 1.4301 1.0954 1.414 1.095 1.0959 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 11 15 15 17 6 6 6 7 7 10 2 2 2 5 5 9 5 5 5 8 8 23 7 7 7 11 11 14 6 6 6 13 13 26 5 5 12 2 2 2 8 8 28 10 10 13 9 9 12 8 8 8 20 20 31 3 3 12 10 10 19 1 1 3 15 15 19 16 16 18 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 30 30 17 34 34 7 10 21 10 21 21 5 9 22 9 22 22 8 23 24 23 24 24 11 14 25 14 25 25 13 26 27 26 27 27 12 16 16 8 28 29 28 29 29 13 15 15 12 17 17 20 31 32 31 32 32 12 18 18 19 33 33 3 13 13 19 35 35 18 36 36 113.6742 111.2321 111.9303 108.1983 127.0725 124.7257 109.5383 110.9496 106.3776 113.8431 107.912 107.8901 112.2353 109.1824 107.0973 113.525 106.6684 107.8105 111.7279 110.1385 108.9936 109.5348 109.4697 106.85 109.7532 112.0996 108.5684 109.8627 108.2072 108.2507 109.2092 108.9088 108.8986 112.5089 110.5251 106.7021 115.4146 128.0326 116.5354 113.4655 108.5505 107.9491 110.62 108.7739 107.267 127.2593 122.9315 109.8085 119.6567 135.495 104.8385 113.2282 109.9868 109.6158 108.3143 108.556 106.9321 106.0898 133.376 120.5342 120.7036 120.6933 118.6022 119.2856 129.6492 111.0638 116.6229 122.5975 120.7793 122.6679 118.6582 118.6736 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 4 20 14 10 -1 179.0316 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 11 11 11 30 30 30 6 6 6 30 30 30 17 17 34 34 15 15 34 34 7 7 7 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 7 7 21 21 2 2 2 5 5 5 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 14 14 14 25 25 25 7 7 7 11 11 11 25 25 25 6 6 26 26 27 27 5 5 16 16 5 5 12 12 10 10 15 15 10 10 13 13 9 9 12 12 3 3 12 12 10 10 33 33 15 15 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 6 6 6 6 6 6 11 11 11 11 11 11 15 15 15 15 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 9 22 5 9 22 8 28 29 8 28 29 12 18 12 18 1 13 1 13 2 9 22 2 9 22 2 9 22 8 23 24 8 23 24 8 23 24 12 16 12 16 12 16 13 26 27 13 26 27 13 26 27 11 14 25 11 14 25 11 14 25 2 28 29 2 28 29 2 28 29 20 31 32 20 31 32 20 31 32 12 17 12 17 12 17 13 15 13 15 19 33 19 33 9 17 9 17 3 18 3 18 1 3 1 3 19 35 19 35 18 36 18 36 16 36 16 53.7533 -179.4636 -62.9871 -73.6797 53.1034 169.58 -53.8019 -177.2122 66.8232 73.2679 -50.1425 -166.107 0.3495 -179.5988 179.6949 -0.2534 179.3278 -0.2821 -0.0367 -179.6466 -53.7865 -178.197 63.2109 179.6897 55.2792 -63.313 62.6013 -61.8093 179.5986 54.9195 176.8933 -66.1869 179.7833 -58.2429 58.6769 -60.4934 61.4804 178.4002 -29.2236 152.3584 -153.3297 28.2523 86.9346 -91.4834 -177.1602 59.6187 -56.3812 -51.1149 -174.3361 69.664 66.818 -56.4032 -172.4031 -54.4532 -176.8276 63.6363 -176.7735 60.8521 -58.684 66.3764 -55.998 -175.534 53.1313 175.4008 -67.0271 176.825 -60.9056 56.6666 -65.1821 57.0873 174.6595 -61.9754 176.6951 59.3969 175.7125 54.383 -62.9152 57.7466 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.6442999999999 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74381 1.22405 0.97458 1.00873 1.09640 0.89141 1.79468 1.79150 1.80291 0.22730 0.22746 0.22723 0.82869 0.78861 0.92659 0.74644 0.69765 0.94823 1.15942 0.83084 0.83880 0.78605 0.91546 1.11959 0.99310 0.08287 0.38126 0.12777 1.15912 0.83116 0.82403 0.71907 0.99954 0.95235 1.17025 0.15235 0.09973 0.46405 1.16034 0.82968 0.94603 0.72263 0.87165 1.00293 0.87701 0.20166 0.17270 0.20387 1.17428 0.81395 0.71811 0.58218 0.87249 0.87096 0.89383 0.04636 0.06816 0.13500 1.17441 0.81406 0.72702 0.58400 0.82956 0.82508 0.91312 0.00903 0.06136 0.22801 1.17426 0.81413 0.71913 0.66176 0.86621 0.89646 0.91061 0.10906 0.17811 0.21201 1.17434 0.81405 0.72374 0.55603 0.84011 0.87567 0.89711 0.00625 -0.00679 0.11930 1.17422 0.81411 0.72017 0.66858 0.86429 0.90928 0.92069 0.14849 0.17812 0.20957 1.17431 0.81370 0.75452 0.38358 0.91000 0.93167 0.77707 -0.17667 -0.15773 0.17963 1.17433 0.81417 0.72750 0.66071 0.82661 0.88751 0.91511 0.12992 0.17092 0.23312 1.17422 0.81369 0.74238 0.52495 0.93082 0.90516 0.82267 0.03996 0.03234 0.23582 1.17420 0.81390 0.74312 0.30329 0.89553 0.91112 0.84166 -0.30741 -0.11689 0.20052 1.17422 0.81418 0.72376 0.67312 0.90516 0.87491 0.92035 0.13073 0.12035 0.16910 1.17429 0.81392 0.75849 0.30307 0.83553 0.93368 0.83382 0.01537 -0.09535 0.20022 1.17430 0.81401 0.74453 0.57324 0.93286 0.92333 0.79122 0.17967 0.07588 0.26126 1.17424 0.81403 0.73369 0.70940 0.90516 0.77352 0.92568 0.11757 0.06418 0.26846 1.17430 0.81413 0.74637 0.52386 0.93957 0.90600 0.80425 0.13742 0.06951 0.25463 1.17437 0.81411 0.75272 0.51622 0.91088 0.93730 0.77221 -0.05514 0.13909 0.25078 1.17460 0.81370 0.78270 0.30890 0.82075 0.90319 0.82034 0.19596 0.15860 0.19707 0.50850 0.24931 0.51047 0.24478 0.51484 0.23881 0.51219 0.26698 0.51173 0.25470 0.50714 0.24373 0.51073 0.26871 0.51478 0.25856 0.51245 0.27729 0.50952 0.25237 0.50200 0.25048 0.50133 0.24696 0.52094 0.24326 0.49799 0.19113 0.51990 0.24307 0.51847 0.26070 2.4284 1.6473 0.8852 3.0650 -126.4281 -129.6136 -123.9283 -23.5559 -5.2199 -5.4565 0.2285 -2.9569 2.7284 -23.5559 -5.2199 -5.4565 136.0379 -85.9201 2.2614 10.3628 49.4991 53.2313 -35.6413 -4.4320 -1.1257 9.9411 -7453.3490 -2353.9842 -231.3755 -915.3904 -182.7756 -246.2945 -40.6148 -15.0091 4.4289 -1682.3861 -1252.3087 -444.5701 -75.6541 -1.6757 -59.6763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.6442999999999 AuxInfo=1/0/N:19,16,18,14,20,7,9,11,8,10,5,13,15,6,12,17,1,4,2,3/CRV:1.3,2.3,3.3,5.2,10.3,12.3,13.3,15.3,16.3,18.1/rA:36ClNNN1CCCCCC3CC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s5;s2s8;s10;s9s12;s8;s3s12;s10;s1s3s13;s15;s16s18;s4s14;s5;s6;s7;s7;s8;s9;s9;s11;s11;s2;s14;s14;s16;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.008224 0.000000 2.773240 6.052623 0.000000 11.041480 6.098865 9.656801 0.000000 5.811158 2.541440 4.719843 5.232392 0.000000 5.029525 1.482004 4.659619 6.278703 1.578605 0.000000 7.243907 2.950944 6.053320 3.852222 1.548785 2.554617 0.000000 7.973675 2.537414 7.220509 3.568958 2.562931 2.973616 1.547637 0.000000 3.619441 2.476141 3.797719 7.678840 2.621505 1.555611 3.963742 4.418180 0.000000 5.356716 3.880483 3.621394 6.035636 1.529645 2.560966 2.579511 3.944005 3.049091 0.000000 7.361366 1.477847 7.111478 5.007662 2.961767 2.477747 2.538891 1.556459 3.828548 4.388397 0.000000 4.015286 4.245695 2.263030 7.420922 2.488757 2.795005 3.807897 5.014108 2.549149 1.413567 5.107555 0.000000 2.883693 3.794431 2.305079 8.176276 2.953159 2.495666 4.402687 5.276732 1.505696 2.559076 4.971367 1.442694 0.000000 9.414227 3.885758 8.547531 2.666508 3.952887 4.396385 2.575698 1.557391 5.900765 5.154123 2.548575 6.330119 6.709561 0.000000 3.981778 5.650899 1.405179 8.462456 3.840243 4.188169 5.034927 6.351618 3.763138 2.495294 6.499285 1.426725 2.347754 7.589277 0.000000 6.391924 5.121531 4.190441 5.860961 2.642771 3.883775 3.100753 4.617352 4.450835 1.409718 5.369311 2.401246 3.783231 5.545114 2.819729 0.000000 1.795321 5.086568 1.410666 9.481264 4.292314 3.836993 5.722659 6.654616 2.675990 3.620964 6.304248 2.241371 1.385208 8.067501 2.280929 4.599521 0.000000 5.321052 6.588889 2.588054 8.354719 4.435084 5.135115 5.347978 6.811929 4.996768 2.913196 7.220180 2.465818 3.682695 7.879622 1.412934 2.495508 3.678816 0.000000 6.363815 6.328616 3.780643 7.124729 3.927475 4.971450 4.510946 6.034695 5.232672 2.468020 6.700307 2.771675 4.199896 6.940290 2.405507 1.430069 4.607539 1.414027 0.000000 10.269125 5.061934 9.090529 1.193754 4.522811 5.363050 3.076643 2.530681 6.821279 5.510856 3.878167 6.836455 7.447791 1.472913 7.983742 5.575726 8.786669 8.046397 6.926087 0.000000 6.019956 2.774384 5.070802 5.285624 1.115206 2.174503 2.169067 2.786569 2.838552 2.152105 3.304604 2.959120 3.283906 4.245545 4.262473 3.151521 4.587689 4.870634 4.385508 4.675442 0.000000 5.132698 2.097287 4.672065 6.504999 2.175372 1.110943 2.774196 3.330273 2.170558 2.789577 2.724632 2.961978 2.769908 4.512830 4.203729 3.958708 3.952813 5.088091 4.946851 5.550128 3.073514 0.000000 7.927472 3.961702 6.448229 3.210290 2.191478 3.523933 1.106335 2.182707 4.796329 2.828256 3.500580 4.211519 5.044585 2.823323 5.282289 2.883826 6.306126 5.337717 4.284279 2.750036 2.513456 3.793109 0.000000 7.341776 3.348634 6.075551 4.196484 2.179870 2.828295 1.110607 2.185045 4.277866 2.815380 2.825834 3.946361 4.588806 2.785201 5.054391 3.184046 5.822528 5.298303 4.471400 3.387956 3.087677 2.589098 1.780378 0.000000 8.166601 2.821161 7.481307 3.604261 2.820649 3.368707 2.173015 1.110201 4.593977 4.240357 2.175992 5.287559 5.503692 2.177380 6.635359 4.928233 6.882945 7.113720 6.344578 2.756926 2.584296 4.007610 2.492375 3.091963 0.000000 3.414143 2.708150 4.260663 8.426579 3.559092 2.180269 4.732634 5.003219 1.104543 4.023695 4.095127 3.417519 2.181856 6.408320 4.482750 5.406628 2.974764 5.783618 6.129074 7.481488 3.850193 2.462739 5.667773 4.908329 5.260178 0.000000 3.953820 2.684815 4.311336 7.772583 2.936753 2.185537 4.308566 4.579169 1.111855 3.518703 4.084508 3.122635 2.162705 6.123196 4.302041 4.888905 3.188540 5.504435 5.706880 6.967561 2.710640 3.085192 5.033122 4.859183 4.484773 1.778239 0.000000 8.090069 2.109369 8.074948 5.295924 3.958083 3.415903 3.507044 2.204667 4.585309 5.432983 1.106689 6.119166 5.864000 2.805396 7.527718 6.418746 7.176235 8.286771 7.768055 4.157760 4.108692 3.723367 4.353308 3.847078 2.501246 4.721296 4.680240 0.000000 7.479219 2.104212 7.189153 5.308763 3.385613 2.767985 2.822999 2.183402 4.161244 4.602696 1.110166 5.274163 5.174881 2.743355 6.585641 5.504283 6.435179 7.268213 6.764751 4.146738 4.009680 2.546965 3.831898 2.656482 3.087862 4.282242 4.664873 1.785102 0.000000 6.124851 1.030995 6.320058 6.305542 2.878439 2.089488 3.438303 2.886275 2.643328 4.246275 2.094060 4.569399 4.033236 4.288198 5.973553 5.504106 5.297213 6.945234 6.709434 5.341506 2.694839 2.969742 4.298648 4.073292 2.760256 2.949610 2.404576 2.373914 2.975448 0.000000 9.992918 4.154637 9.367058 3.196162 4.753727 4.976536 3.530436 2.198377 6.417749 6.075551 2.743681 7.175896 7.397082 1.108032 8.491310 6.575807 8.766819 8.873777 7.984488 2.103063 4.926104 5.148932 3.843062 3.787947 2.536696 6.815312 6.550380 2.541626 3.013340 4.439603 0.000000 9.463202 4.166068 8.551006 3.202622 4.235520 4.539166 2.816161 2.193865 6.090861 5.277089 2.807953 6.406478 6.814514 1.108403 7.597304 5.605697 8.119195 7.850313 6.927601 2.106444 4.776068 4.379387 3.176520 2.568034 3.096563 6.507378 6.497386 3.190163 2.542182 4.783980 1.780914 0.000000 7.424653 5.371838 5.285147 4.947147 2.923344 4.338222 2.844454 4.321735 5.166770 2.182585 5.336099 3.410430 4.718959 5.008018 3.914150 1.095404 5.641397 3.466608 2.178269 4.803820 3.368029 4.421851 2.285214 2.950465 4.625751 6.127460 5.543893 6.337275 5.481709 5.752245 6.075128 5.092980 0.000000 2.959820 7.040263 1.017499 10.598201 5.727696 5.659100 7.038640 8.230924 4.739493 4.572648 8.112323 3.254418 3.274612 9.541171 2.175692 4.987829 2.158837 2.996671 4.347173 10.061481 6.063369 5.624631 7.397427 7.021619 8.493870 5.102872 5.218750 9.072780 8.157870 7.300308 10.372484 9.516486 6.078893 0.000000 5.731124 7.652399 2.969555 9.300080 5.529885 6.188142 6.417593 7.895822 5.949801 4.007938 8.301583 3.474023 4.552791 8.929170 2.205097 3.484459 4.274041 1.095008 2.187056 9.048493 5.940501 6.097316 6.361734 6.323195 8.197969 6.673442 6.447959 9.371612 8.316031 8.005181 9.938250 8.866783 4.360006 3.008297 0.000000 7.382813 7.268334 4.719149 7.275825 4.815278 5.960402 5.168084 6.697987 6.310917 3.447223 7.505781 3.867399 5.295242 7.435908 3.401415 2.179318 5.652946 2.165103 1.095932 7.235819 5.241673 5.900611 4.757553 5.079375 7.006359 7.211192 6.765160 8.565122 7.541358 7.656419 8.513572 7.394232 2.480057 5.155950 2.500313 0.000000 0.5781696 0.1746628 0.1363942 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= 227 227 227 227 228 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10804 LenP2D= 35086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.40D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1242.10185246291 -1241.88366406196 0.218188400950 -1242.33529932624 -0.451635264284 -1242.42849962266 -0.093200296417 -1242.45022679686 -0.021727174201 -1242.45556522343 -0.005338426576 -1242.45642629589 -0.000861072456 -1242.45648411041 -0.000057814524 -1242.45651670147 -0.000032591055 -1242.45636778907 0.000148912395 -1242.45636722929 0.000000559781 -1242.45636836838 -0.000001139089 -1242.45636852380 -0.000000155422 -1242.45636859171 -0.000000067911 -1242.45636859629 -0.000000004577 -1242.45636859660 -0.000000000304 -1242.45636859659 0.000000000010 -1242.45636859661 -0.000000000026 -1242.45636860 18 1.237834326639e+03 -6.104836855921e+03 2.027932493640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.55412272e-01 6.48108529e-01 3.48252827e-01 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 17 7 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 1 1 1 0.033878467 0.039101206 -0.000003983 -0.003571393 -0.005466274 0.011350746 -0.021541420 0.007498756 -0.002816748 -0.034326419 -0.069848764 -0.036629109 -0.001118482 0.000616031 -0.000184377 -0.000333481 0.008653990 -0.004794194 -0.002510239 -0.004011286 -0.005130074 -0.000679645 0.001723652 0.000051696 -0.001273298 0.013284713 0.003120060 0.006942861 0.013090091 -0.001701158 0.001416189 0.008005436 -0.001515563 0.010746913 0.000704940 0.001809309 0.001833951 -0.012808762 0.000724112 -0.003105257 0.011988352 0.008075282 0.001014308 0.001069281 0.000133215 -0.001290874 -0.013195160 0.001651311 -0.023768800 -0.041136641 0.001061238 0.017418874 0.011383835 0.000291155 -0.016708654 -0.012164780 -0.000310149 0.025945779 0.059545438 0.034374022 -0.001679177 0.003595133 0.004355434 -0.001218292 0.000359055 -0.007814124 -0.000762988 0.001163561 -0.000498418 0.000681307 0.002044672 0.001869479 0.001008304 0.000536542 0.004945605 -0.003016134 -0.002035372 -0.001011246 -0.004419236 -0.000263486 -0.000930289 0.000728149 -0.002036723 -0.000179143 0.000439804 -0.002097076 -0.002228740 0.001935196 0.002006148 -0.005198928 0.001765291 -0.004159980 -0.001209859 0.000563351 -0.000777473 -0.004854820 -0.005167186 -0.002557242 -0.000164155 0.014433954 -0.003907197 0.001918088 0.005265355 -0.006368108 0.001134691 0.000472921 -0.003536507 0.000309634 0.069848764 0.014016456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1242.46865071030 -1242.46869598000 -0.000045269697 -1242.46869300965 0.000002970348 -1242.46869745057 -0.000004440923 -1242.46869757046 -0.000000119891 -1242.46869764774 -0.000000077276 -1242.46869765415 -0.000000006414 -1242.46869765467 -0.000000000514 -1242.46869765475 -0.000000000085 -1242.46869765472 0.000000000035 -1242.46869765 10 1.237163594994e+03 -6.072542484306e+03 2.012171182496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 V V V V V -100.723832 -14.055908 -14.014324 -13.990504 -9.990062 -9.950597 -9.950211 -9.945756 -9.936762 -9.933264 -9.926435 -9.914440 -9.912557 -9.912267 -9.910625 -9.910083 -9.905087 -9.904791 -9.902689 -9.898798 -9.202671 -7.028666 -7.014407 -7.014284 -0.914328 -0.844938 -0.837159 -0.796642 -0.777897 -0.754979 -0.739441 -0.713666 -0.682331 -0.666697 -0.654369 -0.624481 -0.588617 -0.565737 -0.554708 -0.536421 -0.528710 -0.508722 -0.479215 -0.471485 -0.448712 -0.441309 -0.436326 -0.425291 -0.419396 -0.408746 -0.403821 -0.395855 -0.389375 -0.380482 -0.370612 -0.365131 -0.349549 -0.347015 -0.341662 -0.329113 -0.319061 -0.315210 -0.310404 -0.308716 -0.300724 -0.293985 -0.292802 -0.288935 -0.283339 -0.281892 -0.278505 -0.243127 -0.204221 -0.185877 -0.175734 -0.046801 -0.020561 -0.017386 -0.014571 -0.009908 0.017509 0.050919 0.053794 0.060451 0.084793 0.089676 0.099373 0.102091 0.105009 0.114293 0.122681 0.125854 0.130769 0.134121 0.136477 0.145056 0.147856 0.161406 0.165212 0.168902 0.175474 0.177811 0.185659 0.190503 0.202715 0.210481 0.212691 0.215041 0.217744 0.226281 0.234289 0.244489 0.249968 0.251837 0.256525 0.268255 0.275732 0.281256 0.286587 0.292772 0.300084 0.309160 0.313210 0.317679 0.333771 0.339019 0.348192 0.352280 0.356612 0.359167 0.365496 0.368558 0.371001 0.377617 0.385866 0.390202 0.399131 0.408748 0.412083 0.419171 0.419459 0.429644 0.439258 0.447569 0.461434 0.464691 0.470568 0.474822 0.492221 0.505897 0.513046 0.520929 0.521991 0.532157 0.540540 0.550750 0.555691 0.576032 0.593672 0.602946 0.611698 0.617206 0.633466 0.638272 0.658638 0.665983 0.679419 0.698697 0.702692 0.706908 0.726904 0.742815 0.768798 0.792806 0.799521 0.807053 0.808274 0.829969 0.836402 0.845347 0.887748 0.910216 0.935597 0.936349 0.946834 0.951657 0.958259 0.976617 0.995100 1.003536 1.025882 1.038322 1.061187 1.077760 1.086268 1.089763 1.101396 1.137593 1.149466 1.152878 1.164684 1.183819 1.197668 1.212091 1.218731 1.235098 1.289175 1.289925 1.300055 1.378235 1.450225 1.466100 1.470000 1.508463 1.566372 1.627881 5.866162 5.880846 5.894148 8.894977 22.313896 22.459032 22.493080 22.542623 22.567844 22.589350 22.602254 22.627936 22.636095 22.663435 22.679398 22.690227 22.701647 22.736684 22.773364 22.817585 31.486602 31.490834 31.541958 217.814546 137.016833 22.045380 22.047911 22.047966 15.956556 15.949954 15.956154 15.953681 15.959323 15.958064 15.958109 15.957105 15.953139 15.952900 15.955619 15.956401 15.956487 15.956665 15.949496 15.954748 21.398508 20.479014 20.497879 20.498368 1.827420 1.663803 2.184474 2.575979 1.727673 1.471483 1.631167 1.555371 1.536023 1.667131 1.782772 1.584674 1.537486 1.500978 1.526321 1.707338 1.202999 1.495822 1.354943 1.303168 1.372918 1.233112 1.339948 1.213566 1.471080 1.299771 1.184784 1.283887 1.208088 1.571130 1.330727 1.288528 1.452181 1.491096 1.204106 1.389081 1.470177 1.350351 1.259418 1.419173 1.895704 1.901940 1.430000 1.513075 1.658755 1.717067 1.599137 1.255978 1.406888 1.522809 1.694040 1.542141 2.847014 1.591582 1.786677 1.715472 1.641406 1.442573 1.322266 1.209747 1.114542 1.164102 1.412186 1.237248 1.368177 1.504958 1.277504 1.338441 1.287988 1.169554 1.151659 1.444935 1.263064 1.622606 1.345850 1.498658 1.392402 1.625436 1.307611 1.648628 1.413040 1.380609 1.627518 1.588024 1.284241 1.599687 1.682370 1.616005 1.633720 1.555386 1.419487 1.406211 1.569640 1.560347 1.863836 1.659384 1.715648 1.438668 1.779406 1.519936 1.665974 1.830728 1.729451 1.833693 1.800196 1.702777 1.709875 1.825422 2.023868 1.831050 1.735812 1.869318 1.976812 1.902851 1.950180 2.183641 1.739830 2.049911 1.716274 2.078113 2.321835 2.259248 1.875818 1.611836 1.688676 1.890305 1.935591 2.164359 2.486918 1.904025 2.070363 2.417008 2.247220 1.817274 1.955835 2.222142 2.394440 2.663377 2.178408 2.573617 2.715538 2.555743 2.049973 2.999568 2.569574 2.958393 2.250994 2.256898 2.616249 2.948932 2.787638 2.986355 2.717362 2.381985 2.898262 2.783216 2.686143 2.531731 2.927409 2.960013 3.512460 2.919089 2.991493 2.893781 2.973640 2.849196 2.864723 3.046889 2.794998 2.790018 2.740144 2.858118 2.985553 2.805918 2.760383 2.648716 3.108390 2.780873 2.832744 3.109343 3.151608 3.227650 3.231977 2.967873 2.897237 3.265613 2.905429 3.143304 3.884071 2.980980 3.155460 3.726328 16.515247 16.519014 16.574824 34.927597 57.409858 57.416432 57.406850 57.411495 57.412697 57.409998 57.405284 57.404738 57.391170 57.389196 57.394091 57.396074 57.398444 57.391939 57.395489 57.387289 80.060918 80.071747 80.071406 562.058267 1.237163594994D+03 PT2940.900S 2017-10-21T16:25:48.000+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 34 35 36 Cl N 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 H H H 0.053735 -0.235160 -0.371643 0.011505 -0.175332 -0.165639 -0.541726 0.000187 -0.607529 0.409913 -0.539898 -0.222022 0.540976 -0.505885 0.226957 -0.470287 -0.485959 -0.370034 -0.212543 -0.175798 0.242186 0.244746 0.246350 0.220824 0.233572 0.249127 0.220566 0.226663 0.210260 0.238117 0.247513 0.251708 0.235809 0.310880 0.237030 0.220832 0.00000 -9.95060 -9.95021 -9.94576 -9.93676 -9.93326 -9.92644 -9.91444 -9.91256 -9.91227 -9.91062 -9.91008 -9.90509 -9.90479 -9.90269 -9.89880 -9.20267 -7.02867 -7.01441 -7.01428 -0.91433 -0.84494 -0.83716 -0.79664 -0.77790 -0.75498 -0.73944 -0.71367 -0.68233 -0.66670 -0.65437 -0.62448 -0.58862 -0.56574 -0.55471 -0.53642 -0.52871 -0.50872 -0.47922 -0.47149 -0.44871 -0.44131 -0.43633 -0.42529 -0.41940 -0.40875 -0.40382 -0.39586 -0.38938 -0.38048 -0.37061 -0.36513 -0.34955 -0.34702 -0.34166 -0.32911 -0.31906 -0.31521 -0.31040 -0.30872 -0.30072 -0.29399 -0.29280 -0.28894 -0.28334 -0.28189 -0.27850 -0.24313 -0.20422 -0.18588 -0.17573 -0.04680 -0.02056 -0.01739 -0.01457 -0.00991 0.01751 0.05092 0.05379 0.06045 0.08479 0.08968 0.09937 0.10209 0.10501 0.11429 0.12268 0.12585 0.13077 0.13412 0.13648 0.14506 0.14786 0.16141 0.16521 0.16890 0.17547 0.17781 0.18566 0.19050 0.20271 0.21048 0.21269 0.21504 0.21774 0.22628 0.23429 0.24449 0.24997 0.25184 0.25653 0.26825 0.27573 0.28126 0.28659 0.29277 0.30008 0.30916 0.31321 0.31768 0.33377 0.33902 0.34819 0.35228 0.35661 0.35917 0.36550 0.36856 0.37100 0.37762 0.38587 0.39020 0.39913 0.40875 0.41208 0.41917 0.41946 0.42964 0.43926 0.44757 0.46143 0.46469 0.47057 0.47482 0.49222 0.50590 0.51305 0.52093 0.52199 0.53216 0.54054 0.55075 0.55569 0.57603 0.59367 0.60295 0.61170 0.61721 0.63347 0.63827 0.65864 0.66598 0.67942 0.69870 0.70269 0.70691 0.72690 0.74282 0.76880 0.79281 0.79952 0.80705 0.80827 0.82997 0.83640 0.84535 0.88775 0.91022 0.93560 0.93635 0.94683 0.95166 0.95826 0.97662 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22401 0.97498 1.00902 1.09629 0.90533 1.79362 1.79078 1.80302 0.22787 0.22806 0.22755 0.80897 0.77252 0.92403 0.77645 0.73710 0.96758 1.15936 0.83092 0.83359 0.77089 0.91920 1.10693 1.01809 0.07754 0.36606 0.16022 1.15912 0.83116 0.82392 0.72307 0.99765 0.95390 1.16894 0.16203 0.08908 0.45958 1.16043 0.82963 0.95270 0.74853 0.85785 0.99311 0.85957 0.21759 0.18088 0.21891 1.17431 0.81396 0.71793 0.59088 0.86427 0.86491 0.89605 0.04498 0.05879 0.13016 1.17439 0.81407 0.72721 0.57541 0.82856 0.82458 0.92067 0.00697 0.05545 0.24284 1.17427 0.81414 0.71876 0.66811 0.86105 0.89494 0.90990 0.10394 0.17422 0.20664 1.17436 0.81405 0.72405 0.56025 0.83203 0.87229 0.90090 0.00158 -0.00090 0.12811 1.17424 0.81412 0.72040 0.67381 0.85812 0.90570 0.92052 0.14920 0.18446 0.19391 1.17435 0.81374 0.75189 0.42807 0.90338 0.91992 0.77209 -0.17106 -0.14736 0.17993 1.17432 0.81419 0.72810 0.65396 0.82470 0.88920 0.91814 0.12285 0.16867 0.22795 1.17423 0.81370 0.74240 0.53198 0.92970 0.90173 0.82259 0.03561 0.01820 0.24155 1.17423 0.81392 0.74250 0.32730 0.88937 0.90537 0.84156 -0.32669 -0.11864 0.20520 1.17424 0.81418 0.72557 0.67111 0.90244 0.86331 0.92524 0.12859 0.11299 0.17164 1.17430 0.81392 0.75916 0.30010 0.83348 0.93129 0.83734 0.01011 -0.09871 0.20056 1.17434 0.81403 0.74469 0.58351 0.92880 0.91224 0.78482 0.17104 0.07677 0.26554 1.17436 0.81403 0.72841 0.77140 0.87922 0.75013 0.91423 0.10109 0.05105 0.26442 1.17433 0.81417 0.74500 0.54194 0.92911 0.90085 0.80023 0.13711 0.06421 0.25813 1.17441 0.81414 0.75278 0.52916 0.90048 0.93253 0.76723 -0.04795 0.13510 0.25574 1.17467 0.81375 0.78715 0.33739 0.80250 0.89512 0.79951 0.20019 0.14716 0.20281 0.51084 0.25961 0.51526 0.24275 0.51478 0.24047 0.51087 0.27791 0.51490 0.25514 0.50906 0.23654 0.51026 0.27809 0.51608 0.25822 0.51359 0.28013 0.50571 0.25018 0.50486 0.24640 0.50398 0.24587 0.51677 0.25103 0.48954 0.19132 0.51447 0.25305 0.51591 0.26460 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl N 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 H H H -0.011006 -0.242798 -0.368443 -0.019207 -0.156244 -0.170159 -0.525980 -0.006712 -0.594470 0.375051 -0.522079 -0.211698 0.545880 -0.489307 0.238443 -0.455778 -0.448337 -0.365071 -0.213634 -0.160248 0.229551 0.241987 0.244755 0.211215 0.229962 0.254391 0.211652 0.225700 0.206283 0.244108 0.248741 0.250151 0.232198 0.319138 0.232474 0.219490 0.00000 8.52348184e-01 6.86229813e-01 2.87430007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1665 1.7442 0.7306 2.8757 -127.6566 -129.0296 -124.7687 -26.1574 -4.4522 -5.8730 -0.5050 -1.8779 2.3829 -26.1574 -4.4522 -5.8730 125.0573 -80.2213 2.9852 8.7970 48.2358 50.3295 -37.6011 -4.4023 -2.5924 10.2391 -7654.5466 -2386.8165 -229.4686 -992.1043 -151.5885 -286.4723 -48.0553 -2.3611 8.1814 -1741.7507 -1285.9103 -456.8685 -71.2635 6.5598 -64.2553 0 -1242.4686977 6.557E-9 8.929E-5 -0.3754598,-1.3961931,1.7716529,-19.4474136,-3.3100705,-4.3664295 C01 [X(C16H16Cl1N3)] 0.8523482 0.6862298 0.28743 @ -0.000241771 -0.000237757 0.000000862 -0.000106784 -0.000385544 -0.000013075 -0.000078030 -0.000099172 0.000036415 -0.000035255 -0.000073691 -0.000031874 -0.000047376 -0.000040981 -0.000036248 -0.000102483 0.000310921 0.000019166 0.000004477 0.000054528 -0.000024069 -0.000051048 -0.000061436 -0.000031664 -0.000001578 -0.000080328 0.000057730 -0.000012681 -0.000012516 0.000014611 0.000269355 0.000194903 -0.000050627 -0.000008398 0.000015681 0.000003684 -0.000046870 -0.000034764 -0.000045727 0.000010468 -0.000140560 -0.000092730 0.000024439 0.000176982 -0.000070269 -0.000030810 0.000078343 -0.000006521 0.000237924 0.000301594 0.000039293 -0.000052191 -0.000057302 0.000008134 0.000118975 0.000005695 0.000022955 0.000112836 0.000132616 0.000065964 0.000015352 0.000002919 0.000034568 -0.000010074 -0.000037280 -0.000024556 -0.000016345 -0.000050325 -0.000002401 0.000011396 -0.000018030 0.000029902 0.000003688 -0.000010351 0.000014633 0.000004634 0.000030040 -0.000008974 -0.000008262 0.000024545 -0.000027152 -0.000033233 -0.000022416 0.000008557 -0.000045553 -0.000025313 0.000017455 0.000017691 0.000052949 0.000060686 0.000003412 0.000015337 0.000014217 -0.000008731 -0.000010238 0.000008091 -0.000014929 -0.000014282 -0.000000435 0.000061288 -0.000007484 0.000011751 0.000058593 0.000015421 0.000005214 -0.000002126 0.000007295 -0.000007568 269.6442999999999 AuxInfo=1/0/N:19,16,18,14,20,7,9,11,8,10,5,13,15,6,12,17,1,4,2,3/CRV:1.3,2.3,3.3,5.2,10.3,12.3,13.3,15.3,16.3,18.1/rA:36ClNNN1CCCCCC3CC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s5;s2s8;s10;s9s12;s8;s3s12;s10;s1s3s13;s15;s16s18;s4s14;s5;s6;s7;s7;s8;s9;s9;s11;s11;s2;s14;s14;s16;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000194029 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.6442999999999 0 1 AuxInfo=1/0/N:19,16,18,14,20,7,9,11,8,10,5,13,15,6,12,17,1,4,2,3/CRV:1.3,2.3,3.3,5.2,10.3,12.3,13.3,15.3,16.3,18.1/rA:36ClNNN1CCCCCC3CC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s5;s2s8;s10;s9s12;s8;s3s12;s10;s1s3s13;s15;s16s18;s4s14;s5;s6;s7;s7;s8;s9;s9;s11;s11;s2;s14;s14;s16;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10784.inp" -scrdir="/scratch/" chk=000194029-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 000194029 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 35 14 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 1 1 1 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 3 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000689 0.000162 0.097042 0.018190 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.360596e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.7390187620 240 556 240 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.6442999999999 AuxInfo=1/0/N:19,16,18,14,20,7,9,11,8,10,5,13,15,6,12,17,1,4,2,3/CRV:1.3,2.3,3.3,5.2,10.3,12.3,13.3,15.3,16.3,18.1/rA:36ClNNN1CCCCCC3CC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s5;s2s8;s10;s9s12;s8;s3s12;s10;s1s3s13;s15;s16s18;s4s14;s5;s6;s7;s7;s8;s9;s9;s11;s11;s2;s14;s14;s16;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.008224 0.000000 2.773240 6.052622 0.000000 11.041480 6.098864 9.656801 0.000000 5.811159 2.541440 4.719843 5.232392 0.000000 5.029526 1.482003 4.659619 6.278703 1.578605 0.000000 7.243908 2.950944 6.053320 3.852222 1.548785 2.554617 0.000000 7.973675 2.537414 7.220509 3.568957 2.562932 2.973617 1.547637 0.000000 3.619442 2.476140 3.797720 7.678839 2.621506 1.555610 3.963743 4.418180 0.000000 5.356717 3.880482 3.621394 6.035635 1.529644 2.560965 2.579511 3.944005 3.049091 0.000000 7.361366 1.477847 7.111478 5.007662 2.961767 2.477747 2.538892 1.556459 3.828548 4.388397 0.000000 4.015286 4.245694 2.263030 7.420922 2.488758 2.795005 3.807897 5.014109 2.549149 1.413567 5.107554 0.000000 2.883693 3.794430 2.305079 8.176275 2.953159 2.495666 4.402687 5.276731 1.505696 2.559076 4.971366 1.442693 0.000000 9.414227 3.885758 8.547531 2.666509 3.952887 4.396385 2.575697 1.557390 5.900764 5.154122 2.548575 6.330119 6.709560 0.000000 3.981778 5.650898 1.405179 8.462455 3.840243 4.188170 5.034927 6.351618 3.763139 2.495295 6.499286 1.426725 2.347754 7.589277 0.000000 6.391923 5.121530 4.190440 5.860960 2.642770 3.883774 3.100753 4.617352 4.450835 1.409717 5.369311 2.401246 3.783230 5.545113 2.819729 0.000000 1.795321 5.086568 1.410666 9.481264 4.292314 3.836993 5.722659 6.654616 2.675990 3.620964 6.304248 2.241372 1.385209 8.067501 2.280930 4.599521 0.000000 5.321052 6.588889 2.588054 8.354719 4.435084 5.135116 5.347978 6.811929 4.996768 2.913197 7.220181 2.465819 3.682695 7.879622 1.412934 2.495508 3.678817 0.000000 6.363815 6.328615 3.780642 7.124729 3.927474 4.971450 4.510946 6.034695 5.232672 2.468020 6.700307 2.771675 4.199895 6.940290 2.405507 1.430069 4.607539 1.414027 0.000000 10.269126 5.061934 9.090529 1.193753 4.522811 5.363050 3.076644 2.530681 6.821279 5.510856 3.878167 6.836456 7.447791 1.472914 7.983742 5.575726 8.786670 8.046398 6.926087 0.000000 6.019957 2.774384 5.070802 5.285623 1.115205 2.174503 2.169067 2.786569 2.838553 2.152105 3.304604 2.959120 3.283906 4.245545 4.262473 3.151521 4.587689 4.870634 4.385508 4.675442 0.000000 5.132698 2.097286 4.672064 6.504999 2.175373 1.110943 2.774196 3.330273 2.170557 2.789577 2.724632 2.961978 2.769908 4.512830 4.203729 3.958707 3.952812 5.088091 4.946850 5.550128 3.073514 0.000000 7.927472 3.961703 6.448229 3.210289 2.191479 3.523934 1.106335 2.182707 4.796329 2.828256 3.500581 4.211520 5.044585 2.823323 5.282290 2.883826 6.306126 5.337718 4.284278 2.750036 2.513456 3.793109 0.000000 7.341776 3.348633 6.075551 4.196483 2.179870 2.828295 1.110607 2.185044 4.277866 2.815380 2.825834 3.946361 4.588806 2.785200 5.054392 3.184047 5.822529 5.298303 4.471401 3.387956 3.087677 2.589097 1.780378 0.000000 8.166602 2.821162 7.481307 3.604260 2.820650 3.368707 2.173016 1.110202 4.593977 4.240357 2.175993 5.287559 5.503692 2.177381 6.635360 4.928233 6.882945 7.113720 6.344578 2.756927 2.584296 4.007611 2.492376 3.091963 0.000000 3.414144 2.708150 4.260662 8.426578 3.559092 2.180269 4.732634 5.003219 1.104542 4.023695 4.095126 3.417518 2.181856 6.408319 4.482751 5.406627 2.974763 5.783618 6.129073 7.481488 3.850193 2.462739 5.667773 4.908329 5.260178 0.000000 3.953820 2.684814 4.311336 7.772582 2.936753 2.185537 4.308566 4.579169 1.111855 3.518703 4.084507 3.122635 2.162705 6.123195 4.302042 4.888905 3.188540 5.504435 5.706879 6.967561 2.710640 3.085192 5.033123 4.859183 4.484773 1.778238 0.000000 8.090069 2.109370 8.074948 5.295924 3.958083 3.415903 3.507044 2.204667 4.585309 5.432983 1.106689 6.119167 5.864000 2.805396 7.527719 6.418746 7.176235 8.286771 7.768055 4.157761 4.108692 3.723368 4.353309 3.847078 2.501247 4.721295 4.680240 0.000000 7.479219 2.104211 7.189153 5.308764 3.385613 2.767985 2.822999 2.183402 4.161243 4.602696 1.110166 5.274162 5.174880 2.743355 6.585642 5.504283 6.435179 7.268213 6.764751 4.146739 4.009681 2.546965 3.831899 2.656482 3.087863 4.282241 4.664872 1.785102 0.000000 6.124852 1.030995 6.320058 6.305541 2.878438 2.089487 3.438303 2.886275 2.643328 4.246274 2.094059 4.569399 4.033236 4.288198 5.973553 5.504106 5.297213 6.945234 6.709434 5.341506 2.694839 2.969742 4.298648 4.073291 2.760256 2.949609 2.404576 2.373915 2.975447 0.000000 9.992918 4.154637 9.367058 3.196162 4.753727 4.976536 3.530436 2.198377 6.417748 6.075551 2.743681 7.175896 7.397082 1.108032 8.491310 6.575807 8.766819 8.873777 7.984488 2.103063 4.926104 5.148933 3.843062 3.787947 2.536697 6.815312 6.550380 2.541626 3.013340 4.439603 0.000000 9.463203 4.166068 8.551006 3.202622 4.235520 4.539167 2.816161 2.193865 6.090861 5.277089 2.807954 6.406478 6.814514 1.108402 7.597304 5.605696 8.119196 7.850314 6.927601 2.106443 4.776068 4.379387 3.176520 2.568034 3.096563 6.507378 6.497386 3.190163 2.542183 4.783980 1.780914 0.000000 7.424653 5.371837 5.285147 4.947146 2.923344 4.338222 2.844454 4.321735 5.166771 2.182585 5.336099 3.410430 4.718958 5.008017 3.914150 1.095405 5.641397 3.466609 2.178270 4.803819 3.368029 4.421850 2.285213 2.950465 4.625751 6.127459 5.543892 6.337275 5.481709 5.752244 6.075128 5.092979 0.000000 2.959819 7.040262 1.017499 10.598200 5.727695 5.659100 7.038639 8.230924 4.739493 4.572648 8.112323 3.254417 3.274612 9.541170 2.175691 4.987829 2.158837 2.996671 4.347172 10.061481 6.063369 5.624630 7.397426 7.021619 8.493870 5.102872 5.218750 9.072779 8.157869 7.300308 10.372484 9.516486 6.078893 0.000000 5.731124 7.652398 2.969555 9.300080 5.529885 6.188142 6.417593 7.895822 5.949801 4.007938 8.301583 3.474023 4.552790 8.929170 2.205097 3.484460 4.274041 1.095007 2.187057 9.048493 5.940501 6.097316 6.361734 6.323196 8.197969 6.673441 6.447959 9.371613 8.316031 8.005181 9.938250 8.866783 4.360006 3.008297 0.000000 7.382813 7.268334 4.719149 7.275825 4.815278 5.960402 5.168084 6.697987 6.310917 3.447224 7.505781 3.867398 5.295241 7.435908 3.401415 2.179318 5.652945 2.165103 1.095932 7.235819 5.241674 5.900611 4.757553 5.079376 7.006359 7.211192 6.765161 8.565123 7.541359 7.656419 8.513573 7.394232 2.480058 5.155950 2.500313 0.000000 C16H16ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.6442999999999 AuxInfo=1/0/N:19,16,18,14,20,7,9,11,8,10,5,13,15,6,12,17,1,4,2,3/CRV:1.3,2.3,3.3,5.2,10.3,12.3,13.3,15.3,16.3,18.1/rA:36ClNNN1CCCCCC3CC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s5;s2s8;s10;s9s12;s8;s3s12;s10;s1s3s13;s15;s16s18;s4s14;s5;s6;s7;s7;s8;s9;s9;s11;s11;s2;s14;s14;s16;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5781696 0.1746628 0.1363942 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= 12246 NPrTT= 61892 LenC2= 10804 LenP2D= 35086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.40D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1242.13802102187 -1241.57132739089 0.566693630977 -1242.24155782652 -0.670230435630 -1242.44805813590 -0.206500309378 -1242.44004520121 0.008012934694 -1242.46082685064 -0.020781649435 -1242.46823118299 -0.007404332351 -1242.46844913840 -0.000217955409 -1242.46852174233 -0.000072603925 -1242.46852729784 -0.000005555516 -1242.46857356885 -0.000046271011 -1242.46857321257 0.000000356280 -1242.46857405854 -0.000000845964 -1242.46857420542 -0.000000146884 -1242.46857424898 -0.000000043558 -1242.46857425772 -0.000000008738 -1242.46857425815 -0.000000000437 -1242.46857425816 -0.000000000004 -1242.46857425818 -0.000000000021 -1242.46857426 19 1.237164049839e+03 -6.072542899723e+03 2.012171256864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207020. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.38D+02 1.09D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.58D+02 3.29D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 7.92D-01 2.02D-01. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 6.80D-04 4.33D-03. 77 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.14D-07 2.55D-05. 6 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 8.68D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.40D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 518 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.140 19.862 220.627 -5.953 2.136 108.517 431.631 63.716 424.219 -22.742 2.852 197.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3297.800S 2017-10-21T16:39:54.000+02:00 -100.72384 -14.05591 -14.01433 -13.99048 -9.99006 -9.95060 -9.95021 -9.94576 -9.93674 -9.93325 -9.92643 -9.91443 -9.91256 -9.91226 -9.91063 -9.91008 -9.90509 -9.90479 -9.90268 -9.89880 -9.20267 -7.02867 -7.01441 -7.01429 -0.91433 -0.84492 -0.83716 -0.79664 -0.77789 -0.75498 -0.73944 -0.71367 -0.68233 -0.66670 -0.65437 -0.62448 -0.58862 -0.56573 -0.55471 -0.53642 -0.52871 -0.50872 -0.47921 -0.47148 -0.44871 -0.44130 -0.43633 -0.42528 -0.41939 -0.40875 -0.40382 -0.39586 -0.38938 -0.38048 -0.37062 -0.36513 -0.34955 -0.34701 -0.34166 -0.32911 -0.31906 -0.31521 -0.31041 -0.30872 -0.30073 -0.29399 -0.29280 -0.28894 -0.28334 -0.28189 -0.27851 -0.24312 -0.20422 -0.18587 -0.17573 -0.04680 -0.02056 -0.01738 -0.01458 -0.00991 0.01751 0.05092 0.05379 0.06046 0.08480 0.08968 0.09938 0.10210 0.10501 0.11430 0.12269 0.12586 0.13076 0.13412 0.13648 0.14505 0.14786 0.16140 0.16522 0.16890 0.17547 0.17781 0.18565 0.19050 0.20271 0.21048 0.21270 0.21505 0.21774 0.22628 0.23429 0.24449 0.24998 0.25182 0.25652 0.26825 0.27569 0.28125 0.28659 0.29277 0.30008 0.30915 0.31321 0.31768 0.33377 0.33902 0.34819 0.35229 0.35661 0.35913 0.36549 0.36854 0.37101 0.37763 0.38586 0.39021 0.39913 0.40875 0.41211 0.41918 0.41946 0.42965 0.43925 0.44756 0.46145 0.46469 0.47058 0.47483 0.49221 0.50588 0.51305 0.52099 0.52199 0.53216 0.54056 0.55075 0.55570 0.57604 0.59369 0.60298 0.61171 0.61721 0.63348 0.63828 0.65864 0.66599 0.67942 0.69869 0.70269 0.70695 0.72696 0.74283 0.76882 0.79283 0.79952 0.80706 0.80828 0.82997 0.83641 0.84537 0.88775 0.91024 0.93560 0.93635 0.94683 0.95166 0.95828 0.97661 0.99509 1.00353 1.02588 1.03829 1.06118 1.07777 1.08626 1.08978 1.10136 1.13759 1.14947 1.15288 1.16468 1.18381 1.19767 1.21210 1.21873 1.23508 1.28916 1.28991 1.30004 1.37823 1.45022 1.46609 1.46999 1.50845 1.56636 1.62787 5.86619 5.88089 5.89416 8.89497 22.31390 22.45903 22.49308 22.54263 22.56785 22.58935 22.60226 22.62794 22.63610 22.66344 22.67940 22.69023 22.70165 22.73668 22.77336 22.81759 31.48660 31.49083 31.54198 217.81454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl N 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 H H H -0.011050 -0.242904 -0.368444 -0.019211 -0.156012 -0.169516 -0.526375 -0.006137 -0.594638 0.374322 -0.522391 -0.211302 0.545786 -0.489354 0.238307 -0.455514 -0.448264 -0.365064 -0.213573 -0.160263 0.229461 0.241806 0.244815 0.211255 0.229855 0.254414 0.211684 0.225726 0.206264 0.244082 0.248741 0.250152 0.232220 0.319143 0.232493 0.219489 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 N N N C C C C C C C C C C C C C C C C -0.011050 0.001178 -0.049302 -0.019211 0.073449 0.072290 -0.070305 0.223718 -0.128540 0.374322 -0.090401 -0.211302 0.545786 0.009539 0.238307 -0.223294 -0.448264 -0.132571 0.005916 -0.160263 0.00000 -9.01058798e-01 -6.16136557e-01 2.96844698e-01 2.54139830e+02 1.98620340e+01 2.20626694e+02 -5.95264321e+00 2.13615473e+00 1.08517275e+02 -13.2074 -6.3668 -0.0012 -0.0009 0.0003 6.0210 30.8762 53.9778 80.2904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6801 53.9415 80.2800 100.5877 106.3819 121.5531 148.3707 191.5763 213.4172 246.3652 277.7285 286.6770 303.0988 314.2666 340.1804 351.9347 367.8865 404.1776 411.9904 436.0348 458.4685 466.3274 499.2156 510.2828 554.2371 563.3020 597.6855 605.0821 609.3952 633.0027 654.6028 731.1286 751.8602 762.1295 785.8117 800.5577 852.9600 864.1448 884.2050 896.0417 902.9751 928.4545 956.9560 969.1435 994.2336 1019.0142 1046.4598 1060.3031 1065.9799 1093.8240 1105.1039 1108.6771 1119.4444 1134.9626 1151.6214 1176.6359 1184.1660 1187.8733 1195.2690 1237.7729 1256.2661 1261.6384 1267.4577 1283.5271 1288.6673 1301.9254 1314.2868 1315.2412 1324.8363 1328.6500 1340.3837 1355.2676 1360.3041 1397.5221 1415.0781 1439.4411 1440.2831 1447.4466 1455.5482 1460.3115 1467.4412 1500.6693 1585.1207 1612.4816 1628.7533 2193.7857 2914.4448 2945.2892 2959.3709 2961.3963 2973.8308 2976.1459 2982.1805 3032.5444 3033.4685 3041.5753 3049.5242 3127.9242 3143.8206 3160.2940 3414.6534 3614.4602 9.1624 6.7705 4.4531 4.9525 5.0172 7.2341 3.4267 4.5423 3.1078 2.4644 5.2852 4.5535 5.6758 4.4507 3.7670 3.6286 3.2180 5.5838 2.6508 3.6260 1.2128 3.5352 4.4642 4.0698 3.7534 4.2005 4.0777 4.5976 3.8204 2.8059 2.0029 4.8159 1.6862 4.3003 3.3312 2.1793 1.9343 2.7099 1.5109 2.1235 2.3292 4.0028 1.3235 1.8561 4.1948 2.8158 2.2232 2.7530 3.0284 2.0848 3.2306 2.4139 2.5533 2.8136 1.7300 1.2503 1.5013 1.4992 1.4433 1.6686 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