Gaussian 09 GINC-KIMIK2029 CBGUSER 000210574 EM64L-G09RevD.01 10-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 244.22759999999988 0 1 AuxInfo=1/0/N:10,11,7,8,17,18,6,15,16,5,9,13,14,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.2/rA:38SONN2CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s3;s3;s2s6;s7;s8;s2s4;s12;s1s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11227.inp" -scrdir="/scratch/" chk=000210574.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 000210574 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 4 14 9 12 5 7 8 12 6 19 20 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 33 34 13 14 15 16 17 35 18 36 18 37 38 1.7433 1.7564 1.4796 1.3526 1.4991 1.5021 1.5011 1.3216 1.538 1.1109 1.1135 1.5217 1.1109 1.1096 1.5294 1.1113 1.1138 1.5294 1.1112 1.114 1.103 1.1032 1.099 1.0958 1.0944 1.0991 1.0958 1.0944 1.4751 1.4148 1.3972 1.3911 1.3959 1.0902 1.3977 1.0878 1.4066 1.0891 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 5 5 7 1 3 3 3 6 6 19 5 5 5 9 9 21 3 3 3 10 10 23 3 3 3 11 11 25 2 2 2 6 6 27 7 7 7 29 29 30 8 8 8 32 32 33 2 2 4 12 12 14 1 1 13 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 12 7 8 8 12 6 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 13 13 14 15 15 13 16 16 17 35 35 18 36 36 18 37 37 17 38 38 94.5207 116.295 111.0215 111.4552 111.3233 108.8411 108.4682 113.1591 108.9753 110.483 109.2082 106.4724 110.695 109.8004 110.8565 110.6209 110.1075 104.6061 109.8893 112.8338 108.3078 110.2165 108.9348 106.5219 110.0815 112.8588 107.99 110.2575 108.9451 106.5562 102.2998 107.9497 107.914 113.9417 113.9849 110.1317 110.7556 112.053 111.0869 106.7976 107.9777 107.9726 110.7339 112.1242 111.0743 106.8443 107.9325 107.9319 124.9812 117.2913 117.7274 109.6242 129.9934 120.3824 109.2866 129.2415 121.4719 118.303 120.0863 121.6107 117.7296 121.3075 120.9629 120.8735 119.7527 119.3739 121.2396 119.5202 119.2402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 14 4 4 12 12 12 9 9 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 1 1 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 2 2 4 4 12 12 15 15 12 12 14 14 1 1 13 13 13 13 35 35 14 14 36 36 15 15 37 37 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 14 14 9 9 9 12 12 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 12 13 16 6 27 28 4 13 6 19 20 6 19 20 10 23 24 10 23 24 11 25 26 11 25 26 2 13 9 21 22 9 21 22 9 21 22 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 1 16 1 16 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38 0.0091 -0.0218 -179.9835 179.8167 -59.7043 59.3043 -0.5787 179.5388 -80.4966 42.4684 160.7112 154.7816 -82.2534 35.9894 160.2036 -76.3561 41.3106 -75.0002 48.4401 166.1068 -73.5819 50.0731 167.5915 161.8656 -74.4795 43.0389 -179.8759 0.0061 -175.8209 -53.3997 61.6864 59.6113 -177.9675 -62.8814 -57.1758 65.2454 -179.6685 -174.0329 69.7403 -57.8286 64.026 -52.2009 -179.7698 -51.1046 -167.3314 65.0997 -50.5919 68.5497 -170.5849 -175.5514 -56.4097 64.4557 67.9152 -172.9431 -52.0777 -50.6651 68.5679 -170.5784 -175.8209 -56.5879 64.2658 67.5749 -173.1921 -52.3385 179.8685 -0.1912 -0.0227 179.9175 0.0273 179.9925 -179.9197 0.0456 -179.9758 -0.0123 -0.041 179.9224 179.9381 -0.0451 -0.0196 179.9973 0.0128 179.9871 -179.9501 0.0242 -0.0092 -179.9915 179.974 -0.0083 0.0126 179.995 -179.9618 0.0206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 9585 LenP2D= 29939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.08D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00289 0.00348 0.00373 0.00378 0.00432 0.00546 0.00641 0.01481 0.01557 0.01797 0.01858 0.01885 0.01992 0.02049 0.02080 0.02083 0.02135 0.02149 0.02166 0.02326 0.03683 0.03946 0.04185 0.04600 0.04923 0.05340 0.05379 0.05384 0.05416 0.05467 0.05485 0.05590 0.05598 0.05635 0.08184 0.09120 0.09306 0.09429 0.11101 0.11862 0.12789 0.12899 0.13024 0.13402 0.14547 0.15904 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16025 0.16052 0.16941 0.17786 0.19389 0.21916 0.21966 0.22001 0.22587 0.22850 0.23334 0.23807 0.24520 0.24936 0.25289 0.25344 0.27684 0.29171 0.29470 0.29591 0.29705 0.30767 0.32176 0.32192 0.32222 0.32327 0.32433 0.32472 0.32490 0.32635 0.32695 0.33308 0.33333 0.33382 0.33787 0.33811 0.34108 0.34170 0.34238 0.34310 0.34334 0.34745 0.34801 0.34906 0.35057 0.35851 0.36625 0.39855 0.42412 0.44337 0.45722 0.46302 0.48668 0.54855 0.59423 RFO step: Lambda=-3.17816786D-07. 1 2 3 0.00218159 0.00000295 0.00000000 0.00000185 0.00000053 0.00000053 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 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 3.45753 3.43599 2.81931 2.60542 2.80840 2.81443 2.81399 2.53153 2.92191 2.11886 2.08988 2.88776 2.08703 2.08976 2.91127 2.11755 2.08925 2.91134 2.11729 2.08811 2.09157 2.09145 2.08596 2.08832 2.09040 2.08585 2.08858 2.09035 2.75947 2.69168 2.67609 2.66625 2.66001 2.06818 2.66823 2.06825 2.69022 2.06917 2.07040 1.60698 2.02742 1.95986 1.96516 1.96496 1.88705 1.96036 1.94559 1.88990 1.91503 1.89357 1.85549 1.94153 1.90003 1.92807 1.92150 1.90274 1.86863 1.97348 1.94137 1.88134 1.91672 1.89105 1.85500 1.97100 1.94368 1.87942 1.91709 1.89172 1.85620 1.86268 1.89107 1.89256 1.96450 1.96544 1.88517 1.92084 1.95637 1.92726 1.88280 1.89839 1.87645 1.92049 1.95552 1.92797 1.88251 1.89881 1.87683 2.12680 2.07590 2.08049 1.93461 2.24922 2.09935 1.91564 2.25109 2.11645 2.07248 2.08612 2.12458 2.05852 2.11967 2.10499 2.10373 2.09302 2.08644 2.11583 2.08131 2.08605 -0.00197 0.00139 -3.13814 3.13439 -1.02919 1.01284 -0.00786 3.13250 -1.38873 0.76866 2.80379 2.65470 -1.47110 0.56404 2.72013 -1.39681 0.63026 -1.32320 0.84305 2.87012 -1.31747 0.84917 2.87782 2.72863 -1.38792 0.64074 -3.14066 0.00217 3.09756 -1.06525 0.98191 0.92320 3.04357 -1.19245 -1.09710 1.02327 3.07043 3.13001 1.05767 -1.07849 1.02221 -1.05013 3.09690 -1.02277 -3.09511 1.05192 -1.00587 1.08952 -3.10194 3.09765 -1.09015 1.00157 1.07842 -3.10938 -1.01766 -1.01499 1.07924 -3.11182 3.08704 -1.10192 0.99021 1.06581 -3.12316 -1.03103 -3.14156 -0.00241 -0.00117 3.13798 -0.00049 3.13922 -3.13988 -0.00017 -3.13853 0.00201 0.00042 3.14096 3.13915 -0.00178 -0.00016 -3.14109 -0.00035 3.14072 -3.14086 0.00021 0.00024 -3.14099 3.14118 -0.00005 0.00002 3.14124 -3.14105 0.00017 -0.00018 0.00016 0.00000 0.00003 -0.00003 0.00001 0.00006 0.00011 -0.00003 0.00004 -0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00009 -0.00004 0.00003 -0.00003 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00008 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00005 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00006 0.00005 0.00000 0.00005 -0.00003 -0.00002 -0.00008 0.00007 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00046 -0.00025 0.00002 -0.00016 0.00021 0.00014 0.00019 -0.00006 -0.00009 -0.00003 -0.00007 -0.00003 0.00003 0.00003 -0.00002 0.00000 -0.00007 -0.00004 -0.00001 -0.00005 0.00000 -0.00001 0.00005 0.00004 0.00001 0.00005 0.00004 0.00002 0.00015 0.00012 -0.00004 0.00009 0.00004 0.00002 0.00002 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00010 -0.00013 -0.00004 -0.00006 0.00021 -0.00004 -0.00003 0.00001 0.00008 -0.00005 0.00004 0.00011 0.00002 -0.00009 0.00001 0.00000 -0.00005 0.00000 -0.00002 -0.00012 0.00015 -0.00007 0.00005 0.00000 -0.00005 0.00000 0.00007 -0.00006 0.00004 -0.00005 -0.00004 -0.00006 -0.00002 0.00003 0.00012 -0.00003 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-0.00001 -0.00010 0.00002 0.00003 0.00004 -0.00001 0.00001 -0.00005 0.00002 0.00004 0.00000 0.00001 0.00017 -0.00020 -0.00020 -0.00033 -0.00024 0.00016 -0.00010 -0.00007 -0.00008 0.00005 0.00018 0.00004 -0.00012 0.00003 -0.00002 -0.00015 0.00013 0.00013 -0.00015 0.00001 -0.00012 0.00023 0.00001 0.00002 0.00001 -0.00005 -0.00015 0.00023 -0.00005 0.00000 -0.00012 -0.00003 -0.00012 0.00012 0.00022 -0.00010 -0.00015 -0.00010 0.00010 0.00007 0.00012 -0.00003 -0.00009 -0.00003 0.00004 0.00007 0.00008 -0.00006 -0.00015 0.00028 -0.00013 0.00007 -0.00002 -0.00005 -0.00026 0.00030 -0.00004 0.00009 0.00000 -0.00010 0.00007 -0.00007 -0.00001 -0.00006 -0.00002 0.00008 -0.00001 -0.00004 0.00006 0.00026 -0.00021 -0.00014 -0.00003 0.00003 -0.00016 0.00017 0.00021 0.00007 0.00001 -0.00003 0.00086 0.00080 0.00075 -0.00218 -0.00197 -0.00202 -0.00301 -0.00281 -0.00285 -0.00282 -0.00254 -0.00266 -0.00205 -0.00177 -0.00189 -0.00021 -0.00025 -0.00067 -0.00091 -0.00075 -0.00054 -0.00079 -0.00062 -0.00072 -0.00096 -0.00079 -0.00208 -0.00205 -0.00218 -0.00194 -0.00191 -0.00204 -0.00210 -0.00206 -0.00219 0.00004 -0.00003 -0.00008 -0.00004 -0.00012 -0.00016 -0.00019 -0.00027 -0.00031 0.00012 0.00012 0.00006 0.00000 0.00000 -0.00007 -0.00010 -0.00009 -0.00016 0.00006 0.00008 0.00010 0.00012 0.00011 0.00005 0.00009 0.00003 -0.00004 0.00000 -0.00002 0.00003 -0.00010 -0.00008 -0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00006 0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00001 3.45651 3.43621 2.81947 2.60538 2.80840 2.81454 2.81424 2.53167 2.92177 2.11895 2.08984 2.88764 2.08700 2.08973 2.91136 2.11755 2.08922 2.91137 2.11732 2.08803 2.09158 2.09146 2.08594 2.08831 2.09039 2.08583 2.08858 2.09034 2.75937 2.69170 2.67612 2.66629 2.66000 2.06819 2.66818 2.06826 2.69026 2.06917 2.07041 1.60715 2.02722 1.95965 1.96483 1.96472 1.88721 1.96025 1.94552 1.88982 1.91509 1.89375 1.85552 1.94141 1.90006 1.92805 1.92135 1.90287 1.86877 1.97333 1.94138 1.88123 1.91695 1.89106 1.85502 1.97101 1.94363 1.87927 1.91731 1.89167 1.85620 1.86256 1.89105 1.89244 1.96462 1.96565 1.88508 1.92070 1.95627 1.92735 1.88287 1.89851 1.87642 1.92040 1.95549 1.92802 1.88258 1.89889 1.87677 2.12665 2.07618 2.08036 1.93468 2.24920 2.09930 1.91538 2.25139 2.11641 2.07258 2.08612 2.12449 2.05859 2.11961 2.10499 2.10367 2.09300 2.08651 2.11582 2.08126 2.08611 -0.00171 0.00118 -3.13827 3.13436 -1.02915 1.01268 -0.00769 3.13272 -1.38866 0.76867 2.80376 2.65556 -1.47030 0.56479 2.71795 -1.39879 0.62825 -1.32621 0.84024 2.86727 -1.32029 0.84662 2.87516 2.72658 -1.38969 0.63885 -3.14087 0.00191 3.09689 -1.06617 0.98116 0.92266 3.04279 -1.19307 -1.09782 1.02231 3.06964 3.12792 1.05563 -1.08067 1.02026 -1.05203 3.09486 -1.02487 -3.09717 1.04973 -1.00583 1.08948 -3.10202 3.09761 -1.09027 1.00141 1.07823 -3.10965 -1.01797 -1.01487 1.07936 -3.11177 3.08704 -1.10192 0.99014 1.06571 -3.12325 -1.03119 -3.14150 -0.00233 -0.00107 3.13811 -0.00038 3.13927 -3.13979 -0.00014 -3.13857 0.00201 0.00040 3.14098 3.13905 -0.00186 -0.00019 -3.14109 -0.00034 3.14070 -3.14089 0.00014 0.00026 -3.14094 3.14117 -0.00003 0.00000 3.14120 -3.14104 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000028 0.008714 0.002181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.250800e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 4 14 9 12 5 7 8 12 6 19 20 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 33 34 13 14 15 16 17 35 18 36 18 37 38 1.8296 1.8182 1.4919 1.3787 1.4861 1.4893 1.4891 1.3396 1.5462 1.1213 1.1059 1.5281 1.1044 1.1059 1.5406 1.1206 1.1056 1.5406 1.1204 1.105 1.1068 1.1067 1.1038 1.1051 1.1062 1.1038 1.1052 1.1062 1.4602 1.4244 1.4161 1.4109 1.4076 1.0944 1.412 1.0945 1.4236 1.095 1.0956 -DE/DX = -0.0002|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 9 5 5 7 1 3 3 3 6 6 19 5 5 5 9 9 21 3 3 3 10 10 23 3 3 3 11 11 25 2 2 2 6 6 27 7 7 7 29 29 30 8 8 8 32 32 33 2 2 4 12 12 14 1 1 13 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 12 7 8 8 12 6 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 13 13 14 15 15 13 16 16 17 35 35 18 36 36 18 37 37 17 38 38 92.0732 116.1626 112.2916 112.5953 112.5838 108.1202 112.3202 111.4741 108.2834 109.7233 108.4936 106.3115 111.2412 108.8637 110.4701 110.0936 109.0187 107.0649 113.0718 111.2324 107.793 109.8199 108.3495 106.2836 112.9298 111.3646 107.6829 109.8409 108.3876 106.3525 106.7237 108.3504 108.4355 112.5573 112.6113 108.0123 110.0562 112.0917 110.4236 107.8762 108.7697 107.5128 110.036 112.0428 110.4648 107.8599 108.7938 107.5344 121.8565 118.9402 119.2033 110.8449 128.8709 120.284 109.7583 128.9778 121.2638 118.7446 119.5257 121.7296 117.9445 121.4483 120.6073 120.535 119.921 119.544 121.2281 119.25 119.5218 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 14 4 4 12 12 12 9 9 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 1 1 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 2 2 4 4 12 12 15 15 12 12 14 14 1 1 13 13 13 13 35 35 14 14 36 36 15 15 37 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 14 14 9 9 9 12 12 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 12 13 16 6 27 28 4 13 6 19 20 6 19 20 10 23 24 10 23 24 11 25 26 11 25 26 2 13 9 21 22 9 21 22 9 21 22 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 1 16 1 16 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 -0.1128 0.0794 -179.802 179.5875 -58.968 58.0314 -0.4502 179.4793 -79.5685 44.0409 160.6455 152.103 -84.2876 32.3171 155.852 -80.0316 36.1114 -75.8135 48.3029 164.4459 -75.4856 48.6536 164.887 156.339 -79.5218 36.7115 -179.9465 0.1242 177.4771 -61.0346 56.2592 52.8956 174.3839 -68.3223 -62.8593 58.629 175.9228 179.3361 60.6001 -61.7929 58.5681 -60.1678 177.4391 -58.6006 -177.3366 60.2704 -57.6318 62.4247 -177.7284 177.4823 -62.4612 57.3857 61.7889 -178.1546 -58.3076 -58.1545 61.8356 -178.2943 176.8746 -63.1353 56.7348 61.0662 -178.9437 -59.0736 -179.9982 -0.1382 -0.0668 179.7932 -0.028 179.8641 -179.9018 -0.0097 -179.8243 0.1151 0.0242 179.9636 179.8601 -0.102 -0.0093 -179.9714 -0.0199 179.9498 -179.958 0.0118 0.0136 -179.9652 179.9761 -0.0028 0.001 179.9798 -179.9689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 244.22759999999988 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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 1 S 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 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74110 1.22725 0.97883 1.00623 1.10736 0.82801 1.78808 1.79831 1.80856 0.21228 0.21025 0.20893 0.57306 0.70694 0.83424 0.24628 0.47050 0.82366 1.13232 0.85932 0.94774 0.89150 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0.03756 0.25571 1.17436 0.81401 0.75485 0.53449 0.95233 0.90304 0.76944 0.15018 0.09773 0.20741 1.17432 0.81411 0.75071 0.51650 0.93136 0.91142 0.79678 0.10006 0.05631 0.20172 1.17437 0.81416 0.75505 0.50507 0.91255 0.92527 0.78652 -0.05771 0.17174 0.23917 1.17441 0.81415 0.75857 0.50764 0.94212 0.90010 0.77074 0.11592 0.02333 0.21351 0.51535 0.29186 0.51438 0.28908 0.50782 0.25510 0.51163 0.27697 0.51524 0.29444 0.51534 0.28344 0.51560 0.29664 0.51477 0.28383 0.51412 0.25365 0.51403 0.25831 0.51011 0.25504 0.51661 0.27295 0.51431 0.27336 0.51013 0.25536 0.51705 0.27368 0.51417 0.27230 0.51397 0.21891 0.51701 0.23345 0.51801 0.24782 0.51756 0.24815 0.6655 -1.4785 0.1196 1.6258 -95.4283 -116.3892 -118.7142 7.5145 5.3606 -0.4927 14.7489 -6.2119 -8.5370 7.5145 5.3606 -0.4927 -74.0535 -80.3234 -24.9735 -2.4679 -26.2206 -5.9335 10.4857 -20.1242 -18.9776 -11.2896 -9808.6603 -1524.6810 -459.4787 296.6132 74.2420 284.3900 -60.1855 17.2824 -66.9443 -2014.8146 -1961.1460 -331.3081 5.9743 44.6673 75.0829 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 0 0 244.22759999999988 AuxInfo=1/0/N:10,11,7,8,17,18,6,15,16,5,9,13,14,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.2/rA:38SONN2CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s3;s3;s2s6;s7;s8;s2s4;s12;s1s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.926604 0.000000 8.421167 4.942112 0.000000 1.829646 2.375950 6.595855 0.000000 7.029711 3.817714 1.486141 5.200129 0.000000 6.040609 2.423447 2.518881 4.251290 1.546208 0.000000 8.953136 5.450405 1.489332 7.164731 2.471005 3.192449 0.000000 9.439519 6.180200 1.489099 7.616267 2.475195 3.796124 2.477684 0.000000 4.565388 1.491915 3.863869 2.750976 2.537328 1.528137 4.510594 4.975353 0.000000 10.195935 6.493155 2.527804 8.432056 3.809862 4.313784 1.540577 3.169529 5.757863 0.000000 9.605511 6.442649 2.525568 7.833734 3.161852 4.251412 3.815866 1.540612 5.321126 4.311823 0.000000 2.582016 1.378729 6.206613 1.339626 4.962065 3.707360 6.714562 7.376698 2.437335 7.822740 7.591384 0.000000 2.661935 2.445744 7.381529 2.415741 6.249616 4.864902 7.812065 8.616977 3.791206 8.775605 8.785682 1.460248 0.000000 1.818247 3.657771 8.571775 2.625704 7.336036 6.060937 9.024044 9.745531 4.805101 10.073206 9.891665 2.375169 1.424377 0.000000 4.023530 3.017922 7.659150 3.765233 6.735347 5.228014 8.001151 8.969777 4.506363 8.748181 9.120896 2.594848 1.416128 2.463465 0.000000 2.919603 4.896516 9.838523 4.029994 8.658877 7.319922 10.247669 11.047484 6.146880 11.212306 11.164669 3.710891 2.470931 1.410918 2.870797 0.000000 4.611284 4.415829 9.039908 4.832711 8.141441 6.629080 9.344979 10.356481 5.898543 10.024095 10.474876 3.831286 2.429824 2.811357 1.407617 2.470735 0.000000 4.174271 5.180208 10.028869 4.933211 8.995278 7.544305 10.373391 11.305879 6.588962 11.172499 11.411609 4.258130 2.811966 2.418979 2.458503 1.411966 1.423603 0.000000 6.931089 4.112233 2.164683 5.134154 1.121253 2.195025 2.641909 2.964449 2.733235 4.159132 3.909888 5.096032 6.450685 7.422381 7.075554 8.779289 8.474419 9.227999 0.000000 7.026881 4.127131 2.112554 5.230073 1.105916 2.167628 3.388609 2.517497 2.787724 4.628119 2.715227 5.143068 6.473203 7.470504 7.058441 8.814513 8.454184 9.232624 1.782357 0.000000 6.383860 2.651905 2.771310 4.671831 2.171336 1.104408 3.656362 3.931776 2.171300 4.489900 4.042660 3.963237 4.948880 6.214814 5.123408 7.393447 6.484389 7.489684 3.099653 2.476260 0.000000 6.356108 2.636338 2.760062 4.644524 2.193084 1.105852 2.899427 4.213248 2.158589 3.888285 4.909402 3.942043 4.932973 6.194451 5.117627 7.376408 6.480032 7.479525 2.592650 3.091354 1.777477 0.000000 9.334049 6.104797 2.163918 7.558648 2.920716 3.907045 1.120560 2.675245 5.024658 2.190820 4.189446 7.274082 8.451185 9.576916 8.763991 10.842034 10.117878 11.068842 2.689776 3.749935 4.534723 3.672910 0.000000 8.229997 4.738736 2.108732 6.495951 2.525183 2.759394 1.105585 3.397454 3.966542 2.160578 4.622165 5.973868 7.000024 8.212767 7.159367 9.398661 8.478240 9.498408 2.580073 3.603706 3.377689 2.149043 1.781211 0.000000 9.421363 6.481691 2.165266 7.618981 2.678089 4.190911 2.924877 1.120422 5.132369 3.866128 2.191019 7.566753 8.897908 9.924264 9.402498 11.275360 10.806832 11.658869 2.771278 2.605991 4.541335 4.655630 2.707877 3.778780 0.000000 10.417557 7.026729 2.106652 8.588702 3.394036 4.606568 2.534228 1.104978 5.897824 2.715513 2.160659 8.276160 9.465844 10.645389 9.719224 11.920387 11.088132 12.104083 3.808389 3.594796 4.704379 4.829231 2.648229 3.609420 1.781420 0.000000 4.447029 2.119097 4.221551 2.684558 2.826682 2.204058 5.133315 5.077004 1.106812 6.402262 5.159940 2.699756 4.079237 4.919378 4.934563 6.283373 6.279127 6.847139 3.090128 2.624582 2.550421 3.102119 5.598279 4.773998 5.160354 6.098607 0.000000 4.432820 2.120149 4.203184 2.666628 2.836950 2.204678 4.608929 5.287641 1.106750 5.979586 5.858205 2.694350 4.081064 4.916435 4.944721 6.284315 6.290469 6.854327 2.571614 3.210566 3.111282 2.536177 4.908760 3.984084 5.250667 6.182717 1.790949 0.000000 10.030323 6.186083 2.774039 8.303719 3.980777 4.153993 2.181338 3.590333 5.652611 1.103844 4.428186 7.550768 8.380429 9.735512 8.206385 10.804829 9.434607 10.652006 4.552486 4.763540 4.094355 3.696537 3.107454 2.507536 4.473259 3.260386 6.307887 6.043261 0.000000 11.003512 7.323720 2.842139 9.207221 4.282737 5.026193 2.207978 2.935776 6.482594 1.105089 3.987073 8.658303 9.663773 10.953070 9.668637 12.121208 10.960435 12.107046 4.662304 4.915411 5.118020 4.778166 2.572771 3.099533 3.645127 2.143971 6.997518 6.737009 1.785662 0.000000 10.668357 7.038627 3.477363 8.951900 4.613959 5.021648 2.187787 4.141850 6.383159 1.106193 5.376839 8.328033 9.221722 10.506158 9.149715 11.605340 10.378961 11.530364 4.777388 5.525107 5.309215 4.409669 2.515559 2.491351 4.688480 3.627990 7.133986 6.474567 1.796643 1.783423 0.000000 9.863358 6.485257 2.774906 8.112055 3.586877 4.359706 3.989564 2.181064 5.561963 4.170902 1.103782 7.699754 8.770695 9.955088 8.941176 11.158019 10.249854 11.273948 4.505008 3.288415 3.908898 4.928010 4.590183 4.745280 3.107130 2.502704 5.474384 6.237685 4.034123 3.848919 5.270705 0.000000 8.783922 5.870990 2.834273 7.058565 2.921703 3.907973 4.280725 2.207507 4.728385 5.027223 1.105229 6.910739 8.131007 9.156150 8.571209 10.440827 9.918908 10.768203 3.689932 2.142315 3.682510 4.760648 4.668294 4.903898 2.576794 3.099230 4.377392 5.314852 5.082814 4.879610 6.086508 1.785539 0.000000 10.508784 7.490922 3.476180 8.756168 4.132648 5.318730 4.623464 2.188321 6.320277 5.010846 1.106164 8.597219 9.818128 10.883172 10.191378 12.169499 11.542900 12.454366 4.739308 3.610579 5.137907 5.979473 4.820459 5.527151 2.512324 2.497270 6.080396 6.800485 5.226956 4.481174 6.029924 1.796840 1.783759 0.000000 4.829844 2.768262 6.944906 4.192680 6.179210 4.635864 7.246134 8.286020 4.220062 7.869039 8.452443 2.877813 2.175038 3.451309 1.094434 3.965086 2.190787 3.460896 6.621730 6.578755 4.427814 4.429589 8.084136 6.424028 8.812512 8.964314 4.766984 4.781171 7.259044 8.787638 8.272700 8.188672 7.998412 9.540566 0.000000 3.162256 5.834307 10.760377 4.630243 9.524500 8.246881 11.184470 11.932173 6.990724 12.202612 12.038549 4.565606 3.468794 2.190859 3.965233 1.094469 3.462950 2.182921 9.583212 9.632350 8.360996 8.341643 11.728168 10.339496 12.099221 12.834743 7.048510 7.047090 11.831924 13.105235 12.591609 12.080599 11.270836 13.017224 5.059549 0.000000 5.705026 5.129478 9.463869 5.842174 8.701616 7.161127 9.709494 10.803679 6.620084 10.236561 10.909809 4.751146 3.426535 3.906174 2.172079 3.454197 1.094960 2.182391 9.105320 9.063784 6.921741 6.923286 10.544652 8.844049 11.339990 11.463586 7.058799 7.073772 9.562155 11.176913 10.553978 10.585558 10.425321 11.987952 2.529430 4.356391 0.000000 5.079716 6.262394 11.078751 5.988797 10.072742 8.608265 11.399344 12.365225 7.680901 12.149193 12.453527 5.352804 3.907515 3.413854 3.444650 2.169277 2.182685 1.095608 10.313968 10.313884 8.521909 8.513266 12.109159 10.510771 12.738561 13.147678 7.934007 7.942420 11.595029 13.093728 12.480243 12.281217 11.815130 13.497764 4.361665 2.504592 2.503384 0.000000 0.8329721 0.1178045 0.1092646 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 9513 LenP2D= 29578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.79D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1126.77855513760 -1126.35505992857 0.423495209031 -1126.77559947229 -0.420539543723 -1126.87221762205 -0.096618149754 -1127.09759545309 -0.225377831045 -1127.15161714199 -0.054021688896 -1127.17036387631 -0.018746734326 -1127.17144676808 -0.001082891764 -1127.17168050457 -0.000233736497 -1127.17169852220 -0.000018017623 -1127.17170123935 -0.000002717148 -1127.17176662165 -0.000065382307 -1127.17176585926 0.000000762388 -1127.17176695721 -0.000001097947 -1127.17176701665 -0.000000059443 -1127.17176708158 -0.000000064923 -1127.17176708587 -0.000000004291 -1127.17176708598 -0.000000000108 -1127.17176708597 0.000000000008 -1127.17176709 19 1.123060799069e+03 -5.349383984872e+03 1.745624289506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61843556e-01 -5.81680934e-01 4.70430144e-02 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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024411680 0.036097326 0.012443549 0.004556852 -0.002061627 -0.001082709 0.006014391 0.008018068 0.015782348 0.024195867 0.006677282 0.002493398 0.002578823 -0.005487634 -0.012997777 0.004528427 0.003450006 -0.001143914 -0.007748896 -0.001130592 -0.008444538 -0.001056141 -0.010312866 -0.005652918 -0.001506943 -0.011906915 -0.002840647 -0.000119012 -0.003734176 -0.001408933 0.001122564 0.000102086 -0.003678886 -0.019913733 -0.021741554 -0.007853040 0.011985054 0.013292821 0.004814511 0.004363123 -0.009285670 -0.003220348 0.007380859 -0.007284421 -0.002432701 -0.011222492 0.002060921 0.000571730 0.001580024 -0.010585200 -0.003696309 -0.010460335 -0.003363060 -0.001297779 0.001448038 -0.000384057 0.004646304 -0.000259838 -0.004946259 0.001798278 0.000847469 0.004855326 0.003120260 -0.001517607 0.004439476 0.002316030 0.001848681 0.003262275 0.002863784 0.004587930 0.002211449 -0.002146703 -0.000349818 0.001993338 0.004360195 -0.004832698 0.003716072 0.000113311 0.002426922 0.002693315 0.000927294 0.002231556 0.002661585 0.001242640 -0.003597532 0.000438013 -0.002005501 0.005943723 0.000650391 0.000262004 0.001311569 -0.005684701 0.005185959 -0.000270621 -0.003990732 -0.001070865 -0.002738368 0.005427044 0.000668598 0.006436717 0.004158255 -0.001024369 0.002460805 -0.001307231 -0.000455110 -0.004284506 0.001937016 0.000622271 -0.000267995 -0.003864366 -0.001361144 -0.003291177 -0.001071003 -0.000418274 0.036097326 0.007366467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1127.18294130911 -1127.18297246061 -0.000031151491 -1127.18296666766 0.000005792949 -1127.18297315060 -0.000006482945 -1127.18297336782 -0.000000217217 -1127.18297337748 -0.000000009657 -1127.18297338059 -0.000000003118 -1127.18297338077 -0.000000000181 -1127.18297338079 -0.000000000013 -1127.18297338 9 1.122385670642e+03 -5.312165583515e+03 1.727424114685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 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 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 -88.126186 -18.804869 -14.020864 -13.983827 -9.997104 -9.952018 -9.949422 -9.931830 -9.925243 -9.922595 -9.922174 -9.920697 -9.917249 -9.916330 -9.915816 -9.895051 -9.880458 -9.880444 -7.725941 -5.749470 -5.744198 -5.735341 -0.988018 -0.862813 -0.832271 -0.787917 -0.723576 -0.706262 -0.698573 -0.683557 -0.663480 -0.648284 -0.609457 -0.577558 -0.557028 -0.551216 -0.538088 -0.515935 -0.501244 -0.475946 -0.443280 -0.440647 -0.423581 -0.420596 -0.417921 -0.407994 -0.402477 -0.395436 -0.385814 -0.381641 -0.366469 -0.359025 -0.346176 -0.335164 -0.331578 -0.328979 -0.325097 -0.318224 -0.310030 -0.307254 -0.305482 -0.303134 -0.294887 -0.285302 -0.283756 -0.279563 -0.246834 -0.243571 -0.231526 -0.196981 -0.158267 -0.073964 -0.049518 -0.045835 0.007593 0.022885 0.055324 0.079641 0.084332 0.088368 0.100755 0.105839 0.111399 0.115189 0.120340 0.122275 0.123963 0.130642 0.139475 0.145527 0.149732 0.152867 0.165059 0.168913 0.175700 0.180349 0.183819 0.187213 0.189364 0.192175 0.195703 0.200185 0.211173 0.213043 0.215980 0.223791 0.233689 0.237527 0.242742 0.252654 0.253379 0.257448 0.267088 0.274634 0.277922 0.280842 0.288372 0.297964 0.310269 0.316439 0.321323 0.329179 0.332762 0.344796 0.347662 0.354093 0.361282 0.364674 0.370839 0.380566 0.382645 0.388021 0.392737 0.394437 0.402126 0.405417 0.408234 0.430881 0.433398 0.449404 0.452307 0.460096 0.466096 0.472756 0.487105 0.496678 0.499163 0.500922 0.508330 0.510648 0.532090 0.545110 0.569054 0.589887 0.596836 0.608401 0.610492 0.646723 0.667294 0.699147 0.704714 0.715609 0.753718 0.791671 0.811258 0.815162 0.827633 0.857305 0.865118 0.883952 0.897590 0.908938 0.913564 0.919816 0.941519 0.965797 0.974251 0.983955 0.992514 0.993166 1.028057 1.041745 1.047914 1.056830 1.080306 1.088251 1.092283 1.104995 1.119618 1.121152 1.131587 1.146645 1.163366 1.198846 1.212530 1.215593 1.243832 1.257373 1.263995 1.321272 1.374349 1.389291 1.446678 1.466978 1.544598 1.781512 5.079195 5.117881 5.173255 7.400962 22.278356 22.488820 22.494449 22.529144 22.558311 22.560018 22.586869 22.601438 22.639314 22.649184 22.664397 22.674152 22.680652 22.772234 31.498667 31.552962 41.545790 191.652927 121.096136 29.115928 22.047562 22.049621 15.954331 15.958863 15.953149 15.952231 15.955383 15.956515 15.954931 15.958609 15.956180 15.959106 15.959148 15.956327 15.957141 15.957108 18.394466 17.455517 17.461177 17.474885 2.493424 1.944864 1.709507 1.600810 1.619038 1.813502 1.644700 1.391181 1.732879 1.870265 1.667313 1.563097 1.379228 1.532474 1.568618 1.487600 1.375444 1.463626 1.522184 1.075611 1.156414 1.405514 1.208900 1.526785 1.249909 1.133068 1.105794 1.094142 1.201446 1.563292 1.253878 1.330817 1.239222 1.279522 1.399538 1.219451 1.532353 1.209487 1.395375 1.222546 2.014005 1.391296 1.324986 1.363684 1.957449 1.478136 1.382002 1.922761 1.691382 1.670715 2.421514 1.519127 1.864722 2.347722 2.292237 0.971085 1.134350 1.038256 1.812914 1.162229 1.347905 1.333413 1.356373 1.216356 1.172069 1.243783 1.299218 1.166058 1.305091 1.251014 1.223140 1.295517 1.011255 1.131890 1.537944 1.102246 1.322324 1.120088 1.166758 1.617256 1.532597 1.288833 1.417342 1.311587 1.536204 1.694218 1.601363 1.222246 1.739536 1.278740 1.340864 1.339545 1.297990 1.298158 1.400581 1.361362 1.520241 1.376539 1.326869 1.397104 1.618435 1.728694 1.765150 1.773958 1.690754 1.714516 1.914855 2.175851 1.994636 2.165837 1.675880 1.827436 1.889837 2.258942 2.154642 2.319372 2.270335 1.924507 2.083096 2.274083 2.462906 2.203047 2.065648 1.798464 1.929053 2.378052 2.238449 2.155672 2.528276 2.003090 1.830539 2.385892 2.269835 2.172349 2.970425 1.915115 2.284792 2.464958 2.852103 2.359955 2.234611 2.438767 2.369625 2.429791 2.744457 2.867278 2.847077 2.868827 2.983784 2.943979 2.986162 2.843681 2.988734 2.976699 2.925665 2.974691 2.931499 2.901577 2.837104 2.536989 2.870819 2.561215 2.657949 2.645454 2.565782 2.685264 2.553189 2.630148 2.780895 2.825347 2.597433 2.754340 2.720851 2.665611 3.191711 2.795958 2.791373 2.944546 2.856342 3.555142 3.001729 3.271820 3.738092 5.356032 13.833265 13.879605 13.857485 29.758777 57.410182 57.404314 57.409641 57.405560 57.404828 57.410705 57.402145 57.401666 57.379797 57.382520 57.392418 57.388280 57.391650 57.383001 80.066803 80.071887 105.842741 495.239149 1.122385670642D+03 PT2140.600S 2017-11-10T17:21:43.000+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 32 33 34 35 36 37 38 S O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.430131 -0.245385 -0.114156 -0.439135 -0.347292 -0.398080 -0.315018 -0.316200 -0.288586 -0.696420 -0.691447 0.183589 0.285460 -0.368099 -0.357843 -0.253293 -0.226202 -0.220477 0.192790 0.196538 0.237075 0.211402 0.190320 0.201216 0.187763 0.201403 0.232224 0.227662 0.234856 0.210441 0.212333 0.234504 0.209274 0.213530 0.267114 0.249537 0.234176 0.234295 0.00000 -9.95202 -9.94942 -9.93183 -9.92524 -9.92260 -9.92217 -9.92070 -9.91725 -9.91633 -9.91582 -9.89505 -9.88046 -9.88044 -7.72594 -5.74947 -5.74420 -5.73534 -0.98802 -0.86281 -0.83227 -0.78792 -0.72358 -0.70626 -0.69857 -0.68356 -0.66348 -0.64828 -0.60946 -0.57756 -0.55703 -0.55122 -0.53809 -0.51593 -0.50124 -0.47595 -0.44328 -0.44065 -0.42358 -0.42060 -0.41792 -0.40799 -0.40248 -0.39544 -0.38581 -0.38164 -0.36647 -0.35903 -0.34618 -0.33516 -0.33158 -0.32898 -0.32510 -0.31822 -0.31003 -0.30725 -0.30548 -0.30313 -0.29489 -0.28530 -0.28376 -0.27956 -0.24683 -0.24357 -0.23153 -0.19698 -0.15827 -0.07396 -0.04952 -0.04584 0.00759 0.02288 0.05532 0.07964 0.08433 0.08837 0.10076 0.10584 0.11140 0.11519 0.12034 0.12228 0.12396 0.13064 0.13948 0.14553 0.14973 0.15287 0.16506 0.16891 0.17570 0.18035 0.18382 0.18721 0.18936 0.19217 0.19570 0.20019 0.21117 0.21304 0.21598 0.22379 0.23369 0.23753 0.24274 0.25265 0.25338 0.25745 0.26709 0.27463 0.27792 0.28084 0.28837 0.29796 0.31027 0.31644 0.32132 0.32918 0.33276 0.34480 0.34766 0.35409 0.36128 0.36467 0.37084 0.38057 0.38264 0.38802 0.39274 0.39444 0.40213 0.40542 0.40823 0.43088 0.43340 0.44940 0.45231 0.46010 0.46610 0.47276 0.48710 0.49668 0.49916 0.50092 0.50833 0.51065 0.53209 0.54511 0.56905 0.58989 0.59684 0.60840 0.61049 0.64672 0.66729 0.69915 0.70471 0.71561 0.75372 0.79167 0.81126 0.81516 0.82763 0.85730 0.86512 0.88395 0.89759 0.90894 0.91356 0.91982 0.94152 0.96580 0.97425 0.98396 0.99251 0.99317 1.02806 1.04174 1.04791 1.05683 1.08031 1.08825 1.09228 1.10500 1.11962 1.12115 1.13159 1.14664 1.16337 1.19885 1.21253 1.21559 1.24383 1.25737 1.26400 1.32127 1.37435 1.38929 1.44668 1.46698 1.54460 1.78151 5.07920 5.11788 5.17325 7.40096 22.27836 22.48882 22.49445 22.52914 22.55831 22.56002 22.58687 22.60144 22.63931 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0.00143 0.01464 -0.02564 0.07981 -0.00913 0.00284 -0.00220 -0.00876 -0.03428 1 S 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 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 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 S 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 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74114 1.22719 0.97963 1.00590 1.11117 0.84921 1.78702 1.79844 1.80718 0.21268 0.21059 0.20945 0.55304 0.70303 0.81200 0.28421 0.54359 0.80699 1.13235 0.85932 0.94787 0.90091 0.96362 1.18993 1.27300 0.15433 0.39875 0.44361 1.15942 0.83087 0.82969 0.77136 0.90498 0.97221 1.12429 0.06534 0.13872 0.30953 1.16015 0.82993 0.90042 0.92180 0.86283 0.98491 0.94525 0.23740 0.23704 0.33829 1.17434 0.81422 0.73012 0.63619 0.82145 0.87773 0.92616 0.03635 0.14321 0.18223 1.17427 0.81416 0.72620 0.61297 0.84937 0.89213 0.93116 0.05116 0.14442 0.20742 1.17436 0.81424 0.73353 0.61806 0.92918 0.84586 0.84564 0.15550 0.06972 0.13628 1.17436 0.81425 0.73390 0.61416 0.83815 0.89135 0.89152 0.12182 0.12981 0.11227 1.17443 0.81414 0.74750 0.62893 0.73887 0.88355 0.95409 0.01600 0.11882 0.18701 1.17426 0.81434 0.72710 0.67651 0.90785 0.88118 0.91516 0.20405 0.16663 0.21014 1.17426 0.81434 0.72733 0.67659 0.91537 0.91543 0.87300 0.21667 0.21536 0.14468 1.17441 0.81393 0.78391 0.23375 0.83680 0.86321 0.83255 0.01438 0.09006 0.16781 1.17429 0.81384 0.75092 0.44063 0.88377 0.90370 0.84307 -0.13689 -0.13164 0.12918 1.17440 0.81383 0.73842 0.72226 0.94761 0.83009 0.80738 0.01801 0.07089 0.22823 1.17439 0.81403 0.75480 0.54799 0.94662 0.87963 0.78077 0.14007 0.11823 0.19815 1.17436 0.81413 0.75136 0.53234 0.92236 0.89157 0.80505 0.09497 0.07903 0.18966 1.17441 0.81418 0.75489 0.51797 0.90562 0.90294 0.79847 -0.04926 0.17336 0.23093 1.17444 0.81417 0.75866 0.52027 0.93760 0.87615 0.78095 0.11868 0.04443 0.19274 0.51199 0.30585 0.51732 0.28103 0.51051 0.25771 0.51315 0.27818 0.51238 0.30091 0.51841 0.27674 0.51275 0.30178 0.51803 0.27774 0.51254 0.26308 0.51230 0.26255 0.50891 0.26218 0.51251 0.27987 0.50950 0.28358 0.50897 0.26199 0.51282 0.27935 0.50946 0.28351 0.51172 0.22296 0.51373 0.24034 0.51498 0.25321 0.51497 0.25310 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 37 38 S O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.357525 -0.263695 -0.106399 -0.418023 -0.341998 -0.403238 -0.322391 -0.321584 -0.263348 -0.677214 -0.673030 0.189184 0.329129 -0.351134 -0.354686 -0.254839 -0.223511 -0.218084 0.182152 0.201654 0.231774 0.208667 0.186703 0.204845 0.185472 0.204230 0.224372 0.225147 0.228908 0.207614 0.206916 0.229043 0.207827 0.207030 0.265317 0.245931 0.231808 0.231927 0.00000 1.71995903e-01 -5.39799372e-01 -8.44230242e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4372 -1.3720 -0.2146 1.4559 -93.4498 -116.6297 -119.0381 7.2339 5.9481 -0.2841 16.2561 -6.9239 -9.3323 7.2339 5.9481 -0.2841 -80.4209 -69.2272 -40.4860 -0.8613 -22.7931 -12.8175 11.2784 -22.2783 -24.7967 -16.7975 -10166.5534 -1405.8286 -599.7802 309.0730 108.6114 279.7050 -88.8550 50.7745 -100.5328 -2075.2686 -2055.3581 -325.9208 10.7576 57.3171 84.2946 0 -1127.1829734 8.194E-9 5.455E-5 12.0860187,-5.1477154,-6.9383033,5.3782057,4.4222896,-0.2112127 C01 [X(C14H20N2O1S1)] 0.1719959 -0.5397994 -0.084423 @ 0.000268193 0.000076610 0.000024807 0.000060452 -0.000033502 -0.000029923 -0.000077921 -0.000046772 -0.000046034 -0.000150024 0.000147374 0.000083226 -0.000008287 -0.000002869 -0.000032062 -0.000022523 -0.000071372 -0.000012405 0.000009735 0.000026290 0.000016407 0.000025440 0.000038027 0.000006848 0.000076825 0.000029104 -0.000002792 0.000007488 -0.000046844 -0.000040216 -0.000001577 -0.000020750 -0.000047544 -0.000105388 -0.000174603 -0.000090079 0.000067848 0.000168032 0.000082875 -0.000143229 -0.000180507 -0.000090141 -0.000048580 -0.000022729 -0.000012051 0.000025071 -0.000045832 -0.000014436 0.000033886 -0.000014234 0.000001346 0.000005518 0.000018468 0.000013142 -0.000001144 0.000014474 0.000039654 -0.000004678 -0.000017139 0.000005318 -0.000005493 0.000015149 0.000004197 0.000002465 0.000022389 0.000014160 0.000005784 0.000019512 0.000026578 0.000010341 0.000008724 -0.000010909 0.000007053 0.000020519 0.000023255 -0.000025030 0.000022170 -0.000014108 -0.000009928 0.000012757 0.000016730 -0.000023446 0.000012406 0.000006097 -0.000005129 0.000009857 0.000016055 -0.000014219 -0.000011940 0.000027855 0.000006771 0.000020354 0.000003054 0.000005439 -0.000002459 0.000014470 0.000029376 0.000005253 -0.000006207 -0.000012720 -0.000000093 0.000009708 0.000001750 -0.000004045 0.000002759 0.000005315 0.000002069 -0.000001834 0.000006706 0.000000786 0.000007157 -0.000002138 0.000005365 0.000005044 244.22759999999988 AuxInfo=1/0/N:10,11,7,8,17,18,6,15,16,5,9,13,14,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.2/rA:38SONN2CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s3;s3;s2s6;s7;s8;s2s4;s12;s1s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000210574 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.22759999999988 0 1 AuxInfo=1/0/N:10,11,7,8,17,18,6,15,16,5,9,13,14,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.2/rA:38SONN2CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s3;s3;s2s6;s7;s8;s2s4;s12;s1s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11848.inp" -scrdir="/scratch/" chk=000210574-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 000210574 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000297 0.000084 0.087915 0.027641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.211815e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1335.1728366535 228 524 228 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 0 244.22759999999988 AuxInfo=1/0/N:10,11,7,8,17,18,6,15,16,5,9,13,14,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.2/rA:38SONN2CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s3;s3;s2s6;s7;s8;s2s4;s12;s1s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.926603 0.000000 8.421166 4.942112 0.000000 1.829646 2.375950 6.595854 0.000000 7.029710 3.817714 1.486140 5.200129 0.000000 6.040608 2.423447 2.518881 4.251290 1.546208 0.000000 8.953136 5.450406 1.489332 7.164731 2.471004 3.192449 0.000000 9.439519 6.180200 1.489100 7.616267 2.475195 3.796125 2.477683 0.000000 4.565388 1.491915 3.863869 2.750976 2.537328 1.528136 4.510593 4.975352 0.000000 10.195934 6.493156 2.527804 8.432056 3.809862 4.313784 1.540577 3.169529 5.757863 0.000000 9.605510 6.442649 2.525568 7.833733 3.161852 4.251412 3.815866 1.540612 5.321125 4.311823 0.000000 2.582015 1.378728 6.206612 1.339626 4.962064 3.707359 6.714562 7.376698 2.437335 7.822740 7.591384 0.000000 2.661935 2.445744 7.381529 2.415742 6.249616 4.864901 7.812065 8.616977 3.791206 8.775606 8.785682 1.460248 0.000000 1.818247 3.657771 8.571775 2.625705 7.336037 6.060938 9.024045 9.745531 4.805101 10.073207 9.891666 2.375170 1.424378 0.000000 4.023529 3.017921 7.659149 3.765233 6.735346 5.228013 8.001151 8.969777 4.506363 8.748182 9.120895 2.594848 1.416128 2.463466 0.000000 2.919604 4.896516 9.838523 4.029995 8.658877 7.319922 10.247670 11.047485 6.146881 11.212306 11.164670 3.710892 2.470932 1.410918 2.870797 0.000000 4.611284 4.415829 9.039908 4.832712 8.141441 6.629080 9.344979 10.356481 5.898543 10.024095 10.474875 3.831286 2.429825 2.811358 1.407617 2.470735 0.000000 4.174271 5.180207 10.028868 4.933210 8.995278 7.544305 10.373390 11.305879 6.588962 11.172499 11.411608 4.258130 2.811966 2.418979 2.458503 1.411965 1.423603 0.000000 6.931089 4.112233 2.164683 5.134154 1.121254 2.195025 2.641909 2.964449 2.733235 4.159132 3.909888 5.096032 6.450685 7.422381 7.075554 8.779289 8.474419 9.227998 0.000000 7.026880 4.127131 2.112554 5.230073 1.105916 2.167628 3.388609 2.517497 2.787723 4.628120 2.715227 5.143067 6.473203 7.470504 7.058440 8.814513 8.454183 9.232623 1.782357 0.000000 6.383859 2.651905 2.771310 4.671831 2.171336 1.104408 3.656362 3.931777 2.171300 4.489900 4.042659 3.963237 4.948879 6.214814 5.123408 7.393447 6.484389 7.489684 3.099653 2.476260 0.000000 6.356108 2.636338 2.760061 4.644525 2.193084 1.105851 2.899428 4.213248 2.158589 3.888286 4.909402 3.942042 4.932973 6.194452 5.117626 7.376409 6.480032 7.479525 2.592650 3.091354 1.777477 0.000000 9.334049 6.104798 2.163919 7.558648 2.920716 3.907045 1.120560 2.675245 5.024658 2.190821 4.189447 7.274082 8.451185 9.576917 8.763991 10.842035 10.117879 11.068842 2.689776 3.749935 4.534724 3.672911 0.000000 8.229997 4.738737 2.108733 6.495951 2.525183 2.759394 1.105586 3.397455 3.966542 2.160577 4.622165 5.973868 7.000024 8.212768 7.159367 9.398661 8.478240 9.498408 2.580073 3.603706 3.377690 2.149044 1.781212 0.000000 9.421362 6.481692 2.165267 7.618981 2.678089 4.190912 2.924876 1.120421 5.132368 3.866128 2.191019 7.566752 8.897908 9.924265 9.402498 11.275361 10.806832 11.658869 2.771278 2.605992 4.541335 4.655630 2.707877 3.778781 0.000000 10.417557 7.026729 2.106652 8.588702 3.394036 4.606568 2.534228 1.104979 5.897824 2.715513 2.160660 8.276160 9.465844 10.645390 9.719225 11.920388 11.088133 12.104083 3.808390 3.594797 4.704380 4.829232 2.648229 3.609420 1.781419 0.000000 4.447028 2.119098 4.221551 2.684557 2.826682 2.204059 5.133315 5.077005 1.106812 6.402262 5.159940 2.699755 4.079237 4.919379 4.934563 6.283373 6.279127 6.847138 3.090129 2.624582 2.550421 3.102119 5.598279 4.773999 5.160354 6.098607 0.000000 4.432820 2.120148 4.203184 2.666627 2.836950 2.204678 4.608929 5.287642 1.106750 5.979586 5.858205 2.694349 4.081063 4.916435 4.944720 6.284315 6.290468 6.854326 2.571614 3.210566 3.111282 2.536177 4.908761 3.984085 5.250667 6.182718 1.790949 0.000000 10.030323 6.186083 2.774039 8.303719 3.980776 4.153992 2.181338 3.590333 5.652611 1.103845 4.428186 7.550767 8.380428 9.735512 8.206384 10.804829 9.434607 10.652005 4.552486 4.763540 4.094355 3.696536 3.107455 2.507535 4.473259 3.260386 6.307887 6.043261 0.000000 11.003511 7.323720 2.842139 9.207220 4.282737 5.026193 2.207978 2.935776 6.482594 1.105089 3.987072 8.658302 9.663773 10.953070 9.668637 12.121208 10.960435 12.107046 4.662304 4.915410 5.118020 4.778166 2.572771 3.099532 3.645126 2.143971 6.997518 6.737009 1.785662 0.000000 10.668357 7.038627 3.477363 8.951900 4.613958 5.021648 2.187787 4.141851 6.383158 1.106193 5.376839 8.328032 9.221721 10.506158 9.149715 11.605340 10.378961 11.530363 4.777388 5.525107 5.309215 4.409669 2.515559 2.491350 4.688480 3.627991 7.133986 6.474567 1.796643 1.783423 0.000000 9.863357 6.485257 2.774906 8.112056 3.586878 4.359707 3.989564 2.181065 5.561963 4.170902 1.103783 7.699754 8.770695 9.955089 8.941176 11.158020 10.249854 11.273948 4.505008 3.288416 3.908898 4.928010 4.590184 4.745280 3.107130 2.502704 5.474385 6.237685 4.034122 3.848919 5.270704 0.000000 8.783922 5.870990 2.834272 7.058565 2.921703 3.907974 4.280725 2.207507 4.728385 5.027223 1.105229 6.910738 8.131006 9.156150 8.571208 10.440827 9.918908 10.768202 3.689932 2.142315 3.682510 4.760647 4.668294 4.903898 2.576794 3.099230 4.377392 5.314852 5.082814 4.879610 6.086508 1.785540 0.000000 10.508784 7.490923 3.476180 8.756168 4.132648 5.318731 4.623464 2.188321 6.320277 5.010846 1.106164 8.597219 9.818128 10.883173 10.191378 12.169500 11.542900 12.454366 4.739309 3.610579 5.137908 5.979473 4.820458 5.527151 2.512324 2.497269 6.080397 6.800485 5.226955 4.481174 6.029923 1.796840 1.783760 0.000000 4.829844 2.768262 6.944906 4.192681 6.179210 4.635864 7.246134 8.286020 4.220062 7.869040 8.452444 2.877813 2.175038 3.451309 1.094434 3.965087 2.190787 3.460896 6.621730 6.578755 4.427814 4.429589 8.084137 6.424028 8.812513 8.964315 4.766985 4.781171 7.259044 8.787638 8.272699 8.188673 7.998412 9.540567 0.000000 3.162256 5.834307 10.760376 4.630243 9.524499 8.246880 11.184470 11.932173 6.990724 12.202612 12.038548 4.565606 3.468794 2.190858 3.965233 1.094468 3.462950 2.182920 9.583211 9.632350 8.360995 8.341643 11.728168 10.339497 12.099221 12.834743 7.048509 7.047090 11.831924 13.105235 12.591608 12.080599 11.270835 13.017224 5.059549 0.000000 5.705026 5.129478 9.463869 5.842174 8.701616 7.161127 9.709494 10.803679 6.620084 10.236561 10.909808 4.751146 3.426535 3.906175 2.172079 3.454197 1.094960 2.182392 9.105319 9.063784 6.921741 6.923286 10.544652 8.844049 11.339990 11.463586 7.058799 7.073772 9.562155 11.176912 10.553978 10.585558 10.425320 11.987952 2.529429 4.356391 0.000000 5.079716 6.262394 11.078750 5.988797 10.072742 8.608265 11.399344 12.365225 7.680901 12.149193 12.453526 5.352804 3.907515 3.413854 3.444650 2.169277 2.182684 1.095608 10.313967 10.313883 8.521908 8.513266 12.109159 10.510771 12.738561 13.147678 7.934006 7.942419 11.595029 13.093728 12.480242 12.281217 11.815129 13.497764 4.361665 2.504592 2.503384 0.000000 C14H20N2OS 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 0 0 244.22759999999988 AuxInfo=1/0/N:10,11,7,8,17,18,6,15,16,5,9,13,14,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,15.2/rA:38SONN2CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s3;s3;s2s6;s7;s8;s2s4;s12;s1s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8329722 0.1178045 0.1092646 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= 11628 NPrTT= 57728 LenC2= 9513 LenP2D= 29578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.79D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1126.80664378140 -1126.38898567663 0.417658104770 -1126.77114362581 -0.382157949177 -1126.91023158165 -0.139087955845 -1127.08795847798 -0.177726896326 -1127.16391125955 -0.075952781574 -1127.18130412692 -0.017392867363 -1127.18269283447 -0.001388707558 -1127.18306367953 -0.000370845053 -1127.18308494483 -0.000021265307 -1127.18308852899 -0.000003584160 -1127.18296775548 0.000120773519 -1127.18296648353 0.000001271947 -1127.18296819901 -0.000001715477 -1127.18296815704 0.000000041963 -1127.18296823979 -0.000000082746 -1127.18296824811 -0.000000008320 -1127.18296824829 -0.000000000177 -1127.18296824835 -0.000000000061 -1127.18296824834 0.000000000004 -1127.18296825 20 1.122385442158e+03 -5.312165058132e+03 1.727423811072e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790301. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 4.30D+02 1.15D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.20D+02 3.79D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.89D+00 1.86D-01. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.23D-03 3.63D-03. 65 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.35D-07 4.55D-05. 7 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.10D-11 3.30D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.91D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 530 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.088 -8.073 194.205 -1.281 13.995 119.071 403.680 -4.003 412.186 -0.371 56.295 193.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2400.700S 2017-11-10T17:31:53.000+01:00 -88.12618 -18.80487 -14.02086 -13.98386 -9.99711 -9.95202 -9.94943 -9.93184 -9.92525 -9.92260 -9.92218 -9.92071 -9.91726 -9.91633 -9.91582 -9.89506 -9.88046 -9.88044 -7.72594 -5.74947 -5.74419 -5.73534 -0.98802 -0.86281 -0.83228 -0.78792 -0.72358 -0.70626 -0.69857 -0.68356 -0.66348 -0.64828 -0.60946 -0.57756 -0.55703 -0.55122 -0.53809 -0.51594 -0.50125 -0.47595 -0.44328 -0.44065 -0.42358 -0.42060 -0.41793 -0.40799 -0.40248 -0.39544 -0.38582 -0.38164 -0.36647 -0.35903 -0.34618 -0.33516 -0.33158 -0.32898 -0.32510 -0.31823 -0.31003 -0.30725 -0.30548 -0.30314 -0.29489 -0.28530 -0.28376 -0.27956 -0.24683 -0.24357 -0.23153 -0.19698 -0.15830 -0.07397 -0.04951 -0.04584 0.00759 0.02288 0.05532 0.07963 0.08431 0.08836 0.10075 0.10584 0.11138 0.11518 0.12035 0.12226 0.12396 0.13063 0.13946 0.14553 0.14972 0.15285 0.16505 0.16891 0.17570 0.18033 0.18381 0.18722 0.18936 0.19216 0.19569 0.20018 0.21116 0.21304 0.21596 0.22376 0.23369 0.23752 0.24274 0.25260 0.25336 0.25744 0.26707 0.27461 0.27789 0.28082 0.28837 0.29794 0.31027 0.31644 0.32132 0.32916 0.33273 0.34477 0.34767 0.35408 0.36127 0.36469 0.37081 0.38058 0.38260 0.38800 0.39271 0.39443 0.40210 0.40540 0.40822 0.43087 0.43339 0.44940 0.45228 0.46010 0.46609 0.47277 0.48711 0.49670 0.49917 0.50090 0.50832 0.51066 0.53213 0.54512 0.56906 0.58987 0.59684 0.60841 0.61048 0.64675 0.66727 0.69916 0.70474 0.71563 0.75371 0.79166 0.81127 0.81515 0.82761 0.85729 0.86509 0.88394 0.89759 0.90894 0.91356 0.91980 0.94151 0.96574 0.97425 0.98396 0.99249 0.99315 1.02804 1.04173 1.04789 1.05682 1.08031 1.08824 1.09228 1.10498 1.11962 1.12112 1.13158 1.14663 1.16336 1.19883 1.21253 1.21558 1.24381 1.25736 1.26396 1.32127 1.37434 1.38929 1.44668 1.46697 1.54453 1.78151 5.07921 5.11790 5.17325 7.40095 22.27835 22.48882 22.49444 22.52914 22.55831 22.56002 22.58686 22.60143 22.63932 22.64919 22.66439 22.67415 22.68065 22.77223 31.49867 31.55293 41.54579 191.65293 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 37 38 S O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.357458 -0.263695 -0.106341 -0.418036 -0.341877 -0.403404 -0.322440 -0.321731 -0.263337 -0.677195 -0.672946 0.189145 0.329007 -0.350922 -0.354678 -0.254873 -0.223521 -0.218078 0.182163 0.201633 0.231826 0.208694 0.186683 0.204875 0.185487 0.204281 0.224368 0.225124 0.228925 0.207604 0.206904 0.229041 0.207794 0.207018 0.265324 0.245971 0.231817 0.231930 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 S O N N C C C C C C C C C C C C C C 0.357458 -0.263695 -0.106341 -0.418036 0.041919 0.037116 0.069118 0.068037 0.186155 -0.033762 -0.029093 0.189145 0.329007 -0.350922 -0.089354 -0.008902 0.008297 0.013852 0.00000 1.98589884e-01 5.35893767e-01 -3.18912562e-02 2.51087641e+02 -8.07335008e+00 1.94205302e+02 -1.28070488e+00 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