Gaussian 09 GINC-KIMIK2029 CBGUSER 000295424 EM64L-G09RevD.01 22-Apr-2018 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 271.63699999999983 0 1 AuxInfo=1/0/N:14,13,18,19,20,16,10,11,8,6,5,12,7,17,9,15,1,3,4,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:37ClO1NNC3C3C3C3C3C3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s5s7;s4;s6;s7s10;s9;s5;s6;s2s3s4;s9;s1s12;s12;s16;s17s19;s8;s10;s11;s3;s13;s13;s13;s4;s14;s14;s14;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-967.inp" -scrdir="/scratch/" chk=000295424.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 000295424 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 13 14 14 14 16 16 17 18 18 18 19 19 20 17 15 7 15 24 9 15 28 6 8 13 10 14 8 11 21 12 16 11 22 23 17 18 25 26 27 29 30 31 19 32 20 33 34 35 20 36 37 1.7308 1.2159 1.4359 1.4172 1.0199 1.4296 1.4231 1.0261 1.4142 1.3988 1.4952 1.4004 1.4948 1.4101 1.4007 1.0864 1.4224 1.406 1.396 1.0909 1.0945 1.4007 1.4929 1.0971 1.0999 1.0999 1.0991 1.0978 1.0991 1.3947 1.0977 1.3946 1.1029 1.0968 1.1029 1.3969 1.0908 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 9 9 15 6 6 8 5 5 10 3 3 8 5 5 7 4 4 12 6 6 11 7 7 10 9 9 17 5 5 5 25 25 26 6 6 6 29 29 30 2 2 3 9 9 19 1 1 12 12 12 12 33 33 34 16 16 20 17 17 19 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 15 24 24 15 28 28 8 13 13 10 14 14 8 11 11 7 21 21 12 16 16 11 22 22 10 23 23 17 18 18 25 26 27 26 27 27 29 30 31 30 31 31 3 4 4 19 32 32 12 20 20 33 34 35 34 35 35 20 36 36 19 37 37 124.7253 115.4092 119.8655 125.2404 115.0127 119.7469 119.881 120.6848 119.4343 119.1273 120.9636 119.9091 116.5408 123.0089 120.4503 119.9867 119.4266 120.5867 117.8497 121.8929 120.2574 121.5258 119.7252 118.7489 119.0289 120.9721 119.9991 117.1217 123.7368 119.1415 112.9162 111.1314 111.1307 107.0893 107.0892 107.191 111.3047 112.5078 111.3032 106.9712 107.5021 106.9716 123.9063 123.5826 112.5112 120.3263 120.2149 119.4588 118.618 118.0574 123.3246 110.8065 114.2099 110.8093 106.9731 106.6929 106.9711 120.666 119.5142 119.8198 118.304 120.7418 120.9543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 24 24 7 7 24 24 15 15 28 28 9 9 28 28 8 8 13 13 6 6 13 13 6 6 6 8 8 8 5 5 14 14 5 5 5 10 10 10 3 3 11 11 3 3 8 8 4 4 16 16 4 4 12 12 6 6 22 22 9 9 18 18 9 9 9 17 17 17 9 9 32 32 1 1 12 12 16 16 36 36 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 7 15 15 15 15 9 9 9 9 15 15 15 15 6 6 6 6 8 8 8 8 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 8 8 8 8 11 11 11 11 12 12 12 12 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 11 8 11 2 4 2 4 12 16 12 16 2 3 2 3 10 14 10 14 7 21 7 21 25 26 27 25 26 27 11 22 11 22 29 30 31 29 30 31 5 21 5 21 10 23 10 23 17 18 17 18 19 32 19 32 7 23 7 23 1 20 1 20 33 34 35 33 34 35 20 36 20 36 19 37 19 37 17 37 17 37 179.9145 -0.0964 -0.0327 179.9564 0.0033 -179.9983 179.9483 -0.0533 179.9494 -0.0588 -0.0066 179.9851 -0.0149 179.9867 179.9393 -0.0591 0.0007 179.9991 -179.9982 0.0002 0.0012 -179.9978 -179.9999 0.0011 -179.9972 -59.637 59.6432 0.0039 120.3641 -120.3557 -0.0015 179.9984 -179.9999 0.0 59.9357 179.9841 -59.9681 -120.0659 -0.0175 120.0303 179.987 -0.014 -0.0024 179.9966 -179.9871 0.0169 0.0016 -179.9944 179.987 -0.0152 -0.0048 179.993 -179.9872 0.0162 0.0043 -179.9923 0.0004 179.9964 -179.9995 -0.0035 -179.9992 0.0022 0.0029 -179.9957 -120.8699 0.0111 120.8917 59.1278 -179.9911 -59.1106 -0.001 179.999 179.9957 -0.0043 -179.9976 0.0016 0.001 -179.9998 -0.0017 179.9992 179.9983 -0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10155 LenP2D= 32008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.20D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00767 0.00831 0.00854 0.01203 0.01222 0.01333 0.01346 0.01361 0.01443 0.01484 0.01505 0.01542 0.01733 0.01781 0.01900 0.01973 0.02019 0.02043 0.02070 0.02095 0.02100 0.02108 0.02116 0.02117 0.02141 0.02142 0.02150 0.05431 0.06839 0.07133 0.07137 0.07188 0.07212 0.07367 0.13840 0.15221 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16033 0.16052 0.16093 0.16292 0.17504 0.21947 0.22333 0.22719 0.23123 0.23286 0.24268 0.24546 0.24838 0.24999 0.25000 0.25002 0.25570 0.27377 0.30236 0.32242 0.32906 0.33049 0.33360 0.33381 0.33697 0.33718 0.33778 0.33809 0.33852 0.33911 0.33964 0.34067 0.34333 0.34719 0.34734 0.35004 0.35276 0.36383 0.38551 0.40096 0.41034 0.41248 0.41719 0.42112 0.42939 0.43469 0.44139 0.44321 0.44480 0.45449 0.45802 0.45968 0.46168 0.47160 0.48344 0.53218 0.64894 0.83660 RFO step: Lambda=-1.88244464D-07. 1 2 0.00091794 0.00000033 0.00000019 0.00000014 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.47182 2.38997 2.69577 2.65298 1.93169 2.68769 2.66738 1.92755 2.70017 2.66785 2.86946 2.67393 2.86882 2.68523 2.67703 2.07774 2.71623 2.68817 2.66628 2.07261 2.06066 2.67320 2.87324 2.08512 2.09201 2.09207 2.09280 2.08463 2.09291 2.65872 2.06056 2.65493 2.08784 2.08592 2.08790 2.66755 2.06906 2.06479 2.22846 1.99506 2.05967 2.23669 2.00448 2.04201 2.08080 2.10665 2.09573 2.06395 2.11304 2.10620 2.04173 2.16098 2.08047 2.12594 2.07217 2.08508 2.06006 2.11978 2.10334 2.14309 2.07335 2.06674 2.07211 2.09212 2.11895 2.02992 2.16740 2.08586 1.94734 1.94530 1.94540 1.88102 1.88067 1.86012 1.95098 1.93768 1.95140 1.87936 1.86109 1.87934 2.16262 2.17077 1.94980 2.09731 2.07144 2.11444 2.06793 2.04337 2.17189 1.93118 1.99965 1.93083 1.86698 1.86184 1.86673 2.11202 2.08423 2.08694 2.05189 2.10624 2.12506 -3.14086 0.00149 0.00148 -3.13935 0.00449 -3.13620 -3.13788 0.00462 -3.13522 0.00671 0.00466 -3.13660 0.00209 -3.14041 -3.13776 0.00293 0.00040 -3.14088 -3.14151 0.00040 -0.00065 3.14098 3.14125 -0.00030 -3.13973 -1.03592 1.04002 0.00154 2.10535 -2.10190 0.00004 -3.14145 3.14132 -0.00017 1.03580 3.13474 -1.04926 -2.10547 -0.00654 2.09266 -3.14042 0.00113 0.00045 -3.14119 3.14083 -0.00098 0.00001 3.14138 -3.14053 0.00193 0.00073 -3.14000 3.14052 -0.00162 -0.00073 3.14032 -0.00025 3.14156 3.14125 -0.00013 3.14143 -0.00020 -0.00099 3.14057 -2.11408 -0.00196 2.10956 1.02840 3.14052 -1.03114 0.00016 -3.14126 -3.14088 0.00089 3.14121 -0.00015 -0.00035 3.14147 0.00037 -3.14145 -3.14140 -0.00004 0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00005 0.00003 0.00004 0.00002 0.00000 0.00001 -0.00002 -0.00007 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00006 0.00000 0.00002 0.00008 -0.00002 -0.00006 0.00008 0.00001 -0.00009 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00010 -0.00013 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00003 -0.00005 0.00000 0.00000 0.00000 -0.00007 0.00006 0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00016 -0.00009 -0.00007 0.00003 -0.00002 -0.00010 0.00002 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0.00027 0.00081 -0.00001 -0.00006 0.00005 -0.00001 0.00001 0.00001 -0.00005 -0.00004 0.00020 0.00022 0.00019 0.00026 0.00028 0.00024 0.00000 0.00001 0.00005 0.00006 -0.00035 -0.00030 -0.00030 -0.00040 -0.00035 -0.00035 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00005 -0.00001 -0.00003 0.00008 0.00014 0.00002 0.00008 -0.00008 -0.00017 -0.00002 -0.00011 0.00001 0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00004 -0.00006 -0.00044 -0.00035 -0.00031 -0.00038 -0.00030 -0.00025 0.00000 0.00001 0.00009 0.00010 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 3.47207 2.39000 2.69570 2.65295 1.93169 2.68769 2.66739 1.92752 2.70019 2.66781 2.86944 2.67389 2.86880 2.68519 2.67711 2.07781 2.71628 2.68821 2.66628 2.07265 2.06064 2.67307 2.87326 2.08518 2.09204 2.09211 2.09283 2.08468 2.09296 2.65879 2.06054 2.65489 2.08787 2.08596 2.08794 2.66747 2.06906 2.06483 2.22864 1.99503 2.05951 2.23691 2.00459 2.04169 2.08080 2.10668 2.09570 2.06395 2.11305 2.10618 2.04167 2.16107 2.08045 2.12597 2.07213 2.08509 2.06016 2.11979 2.10324 2.14309 2.07332 2.06677 2.07210 2.09216 2.11892 2.02997 2.16768 2.08553 1.94723 1.94529 1.94537 1.88110 1.88075 1.86011 1.95098 1.93758 1.95135 1.87945 1.86107 1.87942 2.16265 2.17083 1.94971 2.09733 2.07143 2.11443 2.06771 2.04354 2.17194 1.93111 1.99987 1.93076 1.86696 1.86181 1.86669 2.11203 2.08427 2.08689 2.05186 2.10622 2.12510 -3.14080 0.00157 0.00124 -3.13957 0.00494 -3.13629 -3.13711 0.00485 -3.13492 0.00707 0.00479 -3.13640 0.00219 -3.13977 -3.13748 0.00374 0.00039 -3.14094 -3.14146 0.00039 -0.00065 3.14099 3.14121 -0.00034 -3.13953 -1.03570 1.04021 0.00179 2.10563 -2.10165 0.00005 -3.14144 3.14138 -0.00011 1.03545 3.13444 -1.04955 -2.10587 -0.00689 2.09231 -3.14040 0.00114 0.00045 -3.14119 3.14080 -0.00104 0.00000 3.14135 -3.14045 0.00207 0.00075 -3.13992 3.14044 -0.00179 -0.00075 3.14021 -0.00024 -3.14159 3.14125 -0.00010 3.14144 -0.00020 -0.00103 3.14052 -2.11452 -0.00232 2.10925 1.02802 3.14022 -1.03139 0.00016 -3.14126 -3.14078 0.00099 3.14119 -0.00017 -0.00036 3.14147 0.00038 -3.14145 -3.14139 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000024 0.003119 0.000918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.861642e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 13 14 14 14 16 16 17 18 18 18 19 19 20 17 15 7 15 24 9 15 28 6 8 13 10 14 8 11 21 12 16 11 22 23 17 18 25 26 27 29 30 31 19 32 20 33 34 35 20 36 37 1.8372 1.2647 1.4265 1.4039 1.0222 1.4223 1.4115 1.02 1.4289 1.4118 1.5185 1.415 1.5181 1.421 1.4166 1.0995 1.4374 1.4225 1.4109 1.0968 1.0905 1.4146 1.5205 1.1034 1.107 1.1071 1.1075 1.1031 1.1075 1.4069 1.0904 1.4049 1.1048 1.1038 1.1049 1.4116 1.0949 1.0926 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 15 9 9 15 6 6 8 5 5 10 3 3 8 5 5 7 4 4 12 6 6 11 7 7 10 9 9 17 5 5 5 25 25 26 6 6 6 29 29 30 2 2 3 9 9 19 1 1 12 12 12 12 33 33 34 16 16 20 17 17 19 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 15 24 24 15 28 28 8 13 13 10 14 14 8 11 11 7 21 21 12 16 16 11 22 22 10 23 23 17 18 18 25 26 27 26 27 27 29 30 31 30 31 31 3 4 4 19 32 32 12 20 20 33 34 35 34 35 35 20 36 36 19 37 37 127.6812 114.3084 118.0104 128.1531 114.8484 116.9985 119.2213 120.7019 120.0767 118.2558 121.0681 120.6761 116.9826 123.8151 119.2022 121.8072 118.7266 119.4661 118.0328 121.4544 120.5127 122.79 118.7945 118.4155 118.7233 119.8699 121.4068 116.3059 124.1828 119.5113 111.5743 111.4574 111.4634 107.7746 107.7543 106.5771 111.7828 111.0209 111.807 107.6794 106.6324 107.6781 123.9088 124.376 111.7151 120.167 118.6847 121.1483 118.4834 117.0765 124.4401 110.6484 114.5716 110.6283 106.97 106.6758 106.9556 121.0098 119.4173 119.5729 117.5644 120.6788 121.7568 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 15 15 24 24 7 7 24 24 15 15 28 28 9 9 28 28 8 8 13 13 6 6 13 13 6 6 6 8 8 8 5 5 14 14 5 5 5 10 10 10 3 3 11 11 3 3 8 8 4 4 16 16 4 4 12 12 6 6 22 22 9 9 18 18 9 9 9 17 17 17 9 9 32 32 1 1 12 12 16 16 36 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 7 7 7 7 15 15 15 15 9 9 9 9 15 15 15 15 6 6 6 6 8 8 8 8 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 8 8 8 8 11 11 11 11 12 12 12 12 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 11 8 11 2 4 2 4 12 16 12 16 2 3 2 3 10 14 10 14 7 21 7 21 25 26 27 25 26 27 11 22 11 22 29 30 31 29 30 31 5 21 5 21 10 23 10 23 17 18 17 18 19 32 19 32 7 23 7 23 1 20 1 20 33 34 35 33 34 35 20 36 20 36 19 37 19 37 17 37 17 -179.958 0.0854 0.0848 -179.8717 0.2572 -179.6912 -179.787 0.2646 -179.6349 0.3843 0.2668 -179.7139 0.1196 -179.9323 -179.7804 0.1678 0.023 -179.959 -179.9952 0.0228 -0.0374 179.965 179.9806 -0.0169 -179.8935 -59.3539 59.5886 0.0881 120.6278 -120.4297 0.0025 -179.9919 179.9846 -0.0098 59.347 179.6071 -60.118 -120.6346 -0.3745 119.9004 -179.9331 0.0645 0.0255 -179.9769 179.9561 -0.0564 0.0005 179.988 -179.9391 0.1105 0.0418 -179.9086 179.9387 -0.0927 -0.0416 179.927 -0.0143 -180.0016 179.9801 -0.0072 179.9907 -0.0113 -0.0565 179.9416 -121.1279 -0.1124 120.8689 58.9232 179.9387 -59.08 0.0089 -179.9811 -179.9589 0.0511 179.9782 -0.0088 -0.0198 179.9931 0.0211 -179.9921 -179.989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.63699999999983 AuxInfo=1/0/N:14,13,18,19,20,16,10,11,8,6,5,12,7,17,9,15,1,3,4,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:37ClO1NNC3C3C3C3C3C3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s5s7;s4;s6;s7s10;s9;s5;s6;s2s3s4;s9;s1s12;s12;s16;s17s19;s8;s10;s11;s3;s13;s13;s13;s4;s14;s14;s14;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.911749 0.000000 7.470330 2.325774 0.000000 5.139623 2.327594 2.361778 0.000000 11.163689 5.283124 3.714549 6.076318 0.000000 11.657987 5.220068 4.242417 6.518940 1.414205 0.000000 8.871697 2.918445 1.435940 3.735349 2.432406 2.808098 0.000000 9.804513 4.309285 2.420725 4.764462 1.398761 2.434649 1.410120 0.000000 4.005260 2.924623 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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 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|37 H 1S|2S 0.74381 1.22406 0.97431 1.00986 1.08588 0.92504 1.79030 1.79674 1.80209 0.22780 0.22726 0.22770 0.77100 0.85272 0.91161 0.67528 0.80595 0.96768 1.13240 0.85928 0.96680 0.83994 1.30979 1.05406 1.06793 0.43006 0.19910 0.39582 1.15911 0.83118 0.81637 0.75915 0.95666 0.96829 1.19614 0.17041 0.16465 0.50534 1.15910 0.83118 0.81515 0.75945 0.95226 0.97574 1.19385 0.16699 0.16243 0.50181 1.17436 0.81391 0.75676 0.37229 0.91603 0.91403 0.76932 -0.12064 -0.19511 0.19826 1.17433 0.81394 0.75406 0.37781 0.90800 0.91511 0.78469 -0.06691 -0.21450 0.20678 1.17438 0.81404 0.76629 0.29272 0.80921 0.95398 0.81530 -0.08909 -0.24057 0.19659 1.17428 0.81399 0.74407 0.55564 0.92341 0.91811 0.81263 0.23849 0.24326 0.28079 1.17438 0.81395 0.76299 0.33059 0.82071 0.93991 0.81588 -0.05841 -0.12578 0.20341 1.17437 0.81397 0.75236 0.54644 0.92773 0.93863 0.76003 0.10050 0.17690 0.25583 1.17430 0.81405 0.74895 0.55080 0.95229 0.91986 0.77697 0.05468 0.11927 0.23715 1.17427 0.81393 0.74795 0.34668 0.90392 0.89881 0.82166 -0.14294 -0.05945 0.21481 1.17416 0.81428 0.72402 0.72581 0.91812 0.90641 0.92568 0.20446 0.20399 0.23001 1.17416 0.81428 0.72370 0.72457 0.89388 0.93219 0.92355 0.16412 0.25061 0.22580 1.17442 0.81433 0.79014 0.12285 0.85226 0.86778 0.79629 0.12240 0.04093 0.14217 1.17430 0.81406 0.75016 0.53972 0.96220 0.91044 0.77448 0.05946 0.10731 0.23726 1.17435 0.81383 0.74802 0.65635 0.84359 0.90682 0.85290 -0.04623 0.05363 0.26117 1.17415 0.81429 0.72152 0.72042 0.92428 0.88340 0.94076 0.22443 0.13553 0.24965 1.17438 0.81409 0.75404 0.53489 0.92153 0.94502 0.75639 -0.05490 0.13897 0.24426 1.17432 0.81409 0.75040 0.50178 0.94970 0.90018 0.79126 0.17004 -0.02048 0.23475 0.52215 0.24750 0.51965 0.24393 0.50453 0.18836 0.50005 0.21075 0.51526 0.25515 0.51085 0.26083 0.51085 0.26084 0.49632 0.23651 0.51175 0.26437 0.51434 0.25009 0.51175 0.26435 0.50174 0.18757 0.50584 0.23171 0.52300 0.28472 0.50585 0.23172 0.51740 0.24866 0.51498 0.23041 -2.3171 -3.4975 -0.1338 4.1976 -121.8416 -111.7845 -130.7892 3.9986 0.1551 0.8066 -0.3699 9.6873 -9.3174 3.9986 0.1551 0.8066 -253.8777 36.3718 6.3716 -26.4963 43.0787 4.0394 -33.8636 8.9712 2.2334 0.0121 -13453.1186 -1301.0165 -160.9099 432.6229 49.0311 201.7390 -20.9949 38.9669 -28.1651 -2333.1369 -2373.4336 -273.6405 -0.3914 13.3652 52.4951 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 0 271.63699999999983 AuxInfo=1/0/N:14,13,18,19,20,16,10,11,8,6,5,12,7,17,9,15,1,3,4,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:37ClO1NNC3C3C3C3C3C3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s5s7;s4;s6;s7s10;s9;s5;s6;s2s3s4;s9;s1s12;s12;s16;s17s19;s8;s10;s11;s3;s13;s13;s13;s4;s14;s14;s14;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.113916 0.000000 7.531325 2.356159 0.000000 5.253296 2.368077 2.330167 0.000000 11.203023 5.399924 3.743647 6.070906 0.000000 11.802429 5.361668 4.282704 6.558593 1.428867 0.000000 8.946275 2.982505 1.426538 3.712795 2.475248 2.858524 0.000000 9.805806 4.381590 2.427668 4.725506 1.411764 2.450367 1.420961 0.000000 4.123241 3.005155 3.709864 1.422262 7.450793 7.844961 5.040442 6.127695 0.000000 11.078959 4.268996 3.769961 5.844750 2.440930 1.414983 2.432836 2.787971 7.006057 0.000000 9.674528 2.904242 2.508210 4.453339 2.856449 2.480990 1.416623 2.447484 5.595372 1.410935 0.000000 2.802727 4.422795 4.749358 2.451612 8.457922 9.007066 6.154864 7.077356 1.437364 8.279742 6.878042 0.000000 12.192290 6.834996 4.962939 7.233746 1.518452 2.561816 3.859349 2.539182 8.646853 3.843518 4.374753 9.525060 0.000000 13.318600 6.768368 5.800806 8.071787 2.566161 1.518116 4.376472 3.851238 9.343856 2.549258 3.864306 10.521687 2.987584 0.000000 6.600937 1.264719 1.403897 1.411517 5.003291 5.301100 2.540536 3.772704 2.548646 4.478826 3.073773 3.804958 6.309704 6.796084 0.000000 4.623766 2.876687 4.411581 2.481509 8.023624 8.177651 5.549051 6.810634 1.422520 7.141862 5.760447 2.483117 9.348021 9.619212 3.038322 0.000000 1.837210 5.346128 6.049347 3.719631 9.785767 10.251875 7.424142 8.423523 2.422653 9.428186 8.017353 1.414594 10.898372 11.756435 4.967317 2.786842 0.000000 3.053692 5.276946 4.907186 2.960041 8.389280 9.158459 6.325910 6.977664 2.614098 8.648363 7.302251 1.520451 9.258152 10.670878 4.356508 3.905154 2.536102 0.000000 4.088232 4.218851 5.808624 3.761634 9.430043 9.559434 6.955175 8.214840 2.452452 8.484693 7.121175 2.859414 10.753007 10.985256 4.443718 1.406935 2.408711 4.378286 0.000000 2.774695 5.316054 6.533483 4.271239 10.256658 10.540078 7.809506 8.959834 2.849090 9.564013 8.168493 2.494559 11.487584 12.008004 5.270875 2.453252 1.404927 3.861348 1.411606 0.000000 9.487528 4.887562 2.627885 4.687757 2.166577 3.441978 2.182903 1.099491 6.109045 3.887458 3.442559 6.865405 2.723760 4.730005 4.029731 6.992056 8.259574 6.535603 8.369226 8.955907 0.000000 11.720824 4.697171 4.660811 6.559882 3.433694 2.167978 3.420789 3.884743 7.604379 1.096779 2.160194 8.945105 4.725697 2.739536 5.155329 7.551236 10.006480 9.448131 8.828733 10.002491 4.984232 0.000000 9.257140 2.195856 2.764001 4.198341 3.946905 3.468859 2.175914 3.437549 5.134035 2.187088 1.090456 6.507302 5.465186 4.736081 2.791942 5.056333 7.519604 7.148141 6.357169 7.504907 4.345292 2.501329 0.000000 7.309742 3.242868 1.022204 2.440705 3.925087 4.755215 2.068926 2.514422 3.856650 4.501537 3.375342 4.626360 4.899854 6.248905 2.088956 4.827774 6.008880 4.465724 6.172438 6.699043 2.261837 5.476113 3.762425 0.000000 11.768450 7.012204 4.904888 7.040797 2.180674 3.482216 4.059024 2.638956 8.462588 4.621555 4.878950 9.198261 1.103398 4.080538 6.303327 9.310254 10.599666 8.766362 10.698562 11.310061 2.354421 5.595030 5.947869 4.615314 0.000000 12.886114 7.437396 5.655773 7.922997 2.181990 2.884213 4.516818 3.279999 9.324522 4.211535 4.894837 10.219043 1.107042 2.948560 6.971134 9.989841 11.583279 9.964929 11.391511 12.150394 3.500769 4.977159 5.966046 5.625727 1.785726 0.000000 12.877056 7.437769 5.653900 7.919090 2.182091 2.885871 4.515903 3.278947 9.320755 4.212614 4.894821 10.212069 1.107076 2.952114 6.969546 9.989450 11.577076 9.953917 11.390933 12.147073 3.499083 4.978820 5.966011 5.622778 1.785523 1.774961 0.000000 5.218404 3.242550 2.426439 1.020016 5.991516 6.688822 3.847029 4.589270 2.069422 6.175606 4.848855 2.549622 6.990885 8.204440 2.083273 3.361585 3.951816 2.480799 4.521010 4.781608 4.316732 7.005463 4.803505 2.094138 6.649236 7.700717 7.694618 0.000000 13.794482 7.391898 6.294478 8.580387 2.895188 2.186079 4.902080 4.223138 9.877723 3.292688 4.526459 11.013556 2.954703 1.107462 7.350176 10.209001 12.272057 11.091406 11.581353 12.570672 4.984152 3.518610 5.424180 6.658096 4.019132 2.505753 3.072766 8.651850 0.000000 13.705026 6.885946 6.284997 8.457929 3.479599 2.173255 4.870859 4.623577 9.645954 2.642376 4.052774 10.902979 4.078580 1.103137 7.111205 9.762631 12.068494 11.192083 11.085347 12.195491 5.595576 2.366851 4.731415 6.867011 5.163256 4.012005 4.018483 8.711412 1.784772 0.000000 13.788706 7.390374 6.295067 8.578597 2.900637 2.186425 4.902726 4.227268 9.875201 3.288786 4.523757 11.009346 2.965045 1.107521 7.349186 10.207728 12.267747 11.085649 11.579577 12.567464 4.990190 3.511728 5.419952 6.659914 4.030207 3.080608 2.519471 8.649865 1.776294 1.784805 0.000000 5.714143 2.119844 4.103534 2.700296 7.488755 7.478353 5.033162 6.385775 2.168314 6.343752 5.010155 3.460767 8.889932 8.867779 2.705380 1.090403 3.877136 4.778676 2.180713 3.445710 6.731364 6.650948 4.191755 4.728167 8.974857 9.500581 9.502786 3.703928 9.488833 8.923129 9.488946 0.000000 2.921480 6.003816 5.598985 3.727149 8.992520 9.801435 6.997761 7.588607 3.337541 9.328067 7.997628 2.171908 9.802140 11.304767 5.093793 4.535217 2.840111 1.104840 4.861321 4.184298 7.092665 10.138450 7.860790 5.110627 9.263136 10.430144 10.567689 3.228647 11.640452 11.847272 11.768453 5.440134 0.000000 4.157476 4.930297 4.115298 2.568108 7.424366 8.279054 5.497386 6.015382 2.793162 7.885097 6.592754 2.219453 8.222786 9.778627 3.840986 4.207672 3.486737 1.103821 4.972717 4.707742 5.499865 8.752845 6.580319 3.531260 7.693767 8.934441 8.922736 1.776919 10.169040 10.362611 10.163596 4.896567 1.775103 0.000000 2.924540 5.996364 5.596396 3.725574 8.987690 9.793019 6.992419 7.585853 3.335905 9.317565 7.988056 2.171674 9.799546 11.295377 5.089312 4.533217 2.840861 1.104867 4.860033 4.184256 7.094096 10.125856 7.849445 5.112492 9.264014 10.576518 10.414382 3.230232 11.765825 11.836890 11.624722 5.437386 1.772562 1.774960 0.000000 4.946544 4.626571 6.503533 4.644027 9.990755 9.976595 7.526528 8.853919 3.441123 8.805535 7.500864 3.954301 11.374693 11.344522 5.103815 2.165989 3.406006 5.473098 1.094899 2.171866 9.114296 9.021093 6.627920 6.983514 11.406995 11.986769 11.988288 5.484394 11.968285 11.341113 11.967393 2.508813 5.934001 6.052201 5.932563 0.000000 2.883957 6.327717 7.623083 5.363601 11.341173 11.598592 8.888335 10.050078 3.941570 10.591784 9.205256 3.473870 12.579148 13.056563 6.348016 3.451106 2.175809 4.711522 2.193179 1.092638 10.047192 10.988685 8.501121 7.789243 12.401494 13.238260 13.235043 5.852587 13.625774 13.213607 13.622386 4.361607 4.910797 5.644724 4.911263 2.527150 0.000000 1.0265236 0.0960515 0.0879793 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= 221 221 222 223 223 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10104 LenP2D= 31772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.61D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1263.10139862851 -1263.05354755914 0.047851069366 -1263.41412699958 -0.360579440438 -1263.35849792546 0.055629074124 -1263.51824153492 -0.159743609459 -1263.56714929378 -0.048907758861 -1263.56794182408 -0.000792530301 -1263.56830440580 -0.000362581719 -1263.56832407343 -0.000019667632 -1263.56841145890 -0.000087385466 -1263.56841086221 0.000000596688 -1263.56841202514 -0.000001162936 -1263.56841215493 -0.000000129786 -1263.56841218869 -0.000000033760 -1263.56841219130 -0.000000002614 -1263.56841219155 -0.000000000250 -1263.56841219155 0.000000000004 -1263.56841219156 -0.000000000016 -1263.56841219 18 1.259091614305e+03 -5.983956232990e+03 1.950910756841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.11623418e-01 -1.37603778e+00 -5.26435498e-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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038054569 -0.026435120 -0.001226903 -0.004305857 0.064708409 0.002672020 0.001910466 0.009706806 0.000380018 -0.000952481 0.001835765 0.000081815 0.001191096 -0.004797100 -0.000201360 -0.002846514 0.005111357 0.000201116 0.019660268 -0.012628981 -0.000563075 0.000896839 0.006675888 0.000318399 -0.012200254 -0.009028924 -0.000347329 -0.000495979 0.002110088 0.000048070 0.008434461 0.015734558 0.000629893 -0.004523768 0.003544266 0.000140222 -0.007372467 -0.005754294 -0.000209254 -0.008834683 0.002275636 0.000100716 0.003996611 -0.072886585 -0.002996546 -0.012404134 0.016103222 0.000695649 -0.021158182 0.018555197 0.000837336 0.000162530 -0.012130741 -0.000493024 0.002235989 0.006459157 0.000265965 0.007616277 0.006841781 0.000250744 0.002464133 -0.007189493 -0.000318775 -0.001571381 0.003051421 0.000134596 -0.001735690 -0.004440423 -0.000200475 0.001640663 -0.000658523 -0.000027980 0.003393626 -0.003077224 -0.000148154 -0.004345694 -0.000008546 0.002892213 -0.004340019 0.000222533 -0.002829012 -0.003476861 0.006415514 0.000299687 -0.004416119 -0.002672753 0.003131754 0.001702750 0.003676083 0.000157287 -0.004433619 -0.002404220 -0.003306254 0.003989533 -0.005646238 -0.000254799 0.000501860 -0.001672807 0.000872368 -0.002874006 -0.002962901 -0.000074622 0.000515877 -0.001575720 -0.001005058 0.000288259 0.002633383 0.000100402 0.003631901 0.000309533 -0.000007648 0.072886585 0.011671631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1263.58168834136 -1263.58173136398 -0.000043022618 -1263.58173140970 -0.000000045719 -1263.58173144473 -0.000000035035 -1263.58173148982 -0.000000045081 -1263.58173149221 -0.000000002393 -1263.58173149231 -0.000000000097 -1263.58173149235 -0.000000000041 -1263.58173149 8 1.258212116959e+03 -5.946256012034e+03 1.932484330135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V -100.701795 -18.743343 -14.050925 -14.049757 -10.044676 -9.967182 -9.965115 -9.954164 -9.935916 -9.915738 -9.915679 -9.912090 -9.911768 -9.907988 -9.906307 -9.901092 -9.899156 -9.896070 -9.894023 -9.891432 -9.180875 -7.006399 -6.993082 -6.992658 -0.974691 -0.883369 -0.862993 -0.807201 -0.777359 -0.754178 -0.716705 -0.703614 -0.692538 -0.670632 -0.639813 -0.634108 -0.616676 -0.590140 -0.559979 -0.553626 -0.538264 -0.518004 -0.504587 -0.488343 -0.462430 -0.437786 -0.424446 -0.419470 -0.415308 -0.411110 -0.392409 -0.390772 -0.385721 -0.381259 -0.379385 -0.369646 -0.367288 -0.359077 -0.354654 -0.344474 -0.343552 -0.338328 -0.328295 -0.326303 -0.319140 -0.308521 -0.300599 -0.295887 -0.269545 -0.268003 -0.261176 -0.221617 -0.219123 -0.218045 -0.204731 -0.184347 -0.052235 -0.042645 -0.032931 -0.023502 -0.017719 0.008258 0.014560 0.064640 0.082680 0.091199 0.092865 0.104853 0.106575 0.114679 0.120428 0.121496 0.129854 0.137138 0.142519 0.144427 0.144895 0.150805 0.155475 0.166158 0.169557 0.169972 0.175676 0.192903 0.197058 0.209254 0.211258 0.215660 0.228794 0.230285 0.239240 0.239338 0.249017 0.258229 0.263033 0.265476 0.280003 0.281039 0.281719 0.284990 0.297476 0.301080 0.307366 0.311988 0.319411 0.326905 0.339837 0.346252 0.352258 0.357806 0.363463 0.364673 0.366984 0.367438 0.371684 0.380054 0.388574 0.391631 0.396035 0.399276 0.411534 0.414187 0.414794 0.419380 0.421184 0.423198 0.425297 0.442963 0.445026 0.476755 0.480386 0.485700 0.504912 0.516096 0.519009 0.523891 0.527183 0.542018 0.560680 0.561906 0.572198 0.593852 0.608106 0.628546 0.630341 0.635277 0.646343 0.671247 0.682707 0.691772 0.704465 0.711512 0.718596 0.728311 0.782636 0.788695 0.802874 0.807998 0.826930 0.847250 0.866206 0.887691 0.907812 0.921071 0.927654 0.932545 0.954656 0.968828 0.993429 1.003240 1.008903 1.013231 1.040235 1.049328 1.055088 1.056698 1.065673 1.082486 1.105521 1.119651 1.129603 1.138931 1.147617 1.183066 1.188423 1.193294 1.215723 1.230299 1.268185 1.299589 1.321451 1.360733 1.363999 1.385139 1.430927 1.491474 1.524600 1.742110 5.879413 5.915015 5.937686 8.826046 22.275530 22.319319 22.403485 22.546133 22.548905 22.579298 22.591378 22.609120 22.626582 22.643237 22.649372 22.682136 22.697204 22.715607 22.782286 22.802065 31.464935 31.522728 41.552875 217.729203 137.016874 29.117217 22.044850 22.044992 15.959707 15.956908 15.955638 15.956947 15.955240 15.955670 15.955966 15.954743 15.955399 15.955540 15.953730 15.954019 15.954619 15.955941 15.954182 15.956052 21.398028 20.479341 20.497223 20.497251 2.331827 2.212371 1.912974 1.964580 1.560559 2.232867 1.545944 1.634570 1.548275 1.862771 1.619630 1.538720 1.512141 1.675034 1.449356 1.510075 1.615385 1.616197 1.543919 1.486457 1.399426 1.330102 1.419457 1.316413 1.371065 1.226156 1.001669 1.616914 0.907873 1.470829 1.418641 1.697433 1.348349 1.656672 0.989612 1.142262 1.123025 1.213578 1.484591 1.247303 1.630375 1.506869 1.621136 1.412809 1.591505 2.385274 1.643049 2.420594 1.485371 1.202442 1.553151 1.512385 1.712447 1.504044 1.391764 1.613471 2.677391 1.312537 2.139656 1.360510 1.081660 1.492304 1.709656 1.730488 1.309101 1.152827 1.665252 1.396459 1.158697 1.499954 1.235689 0.995161 1.160580 1.155696 1.323912 1.239830 1.051084 1.301860 1.405313 1.478034 0.780261 1.388940 1.350018 1.382549 2.066697 1.407624 1.187660 1.112273 1.251321 1.197552 1.157102 1.606549 1.861267 1.900582 1.808234 1.315697 1.472963 1.357627 1.619656 1.296906 1.467503 2.162718 2.202500 2.036713 1.403045 1.789468 1.395085 2.030005 1.806291 1.389523 1.931874 1.991134 2.109570 2.114317 1.497173 1.960133 1.920399 1.546213 2.377333 2.191084 2.035205 1.532957 2.181675 2.292982 1.530612 1.491176 2.048428 1.985900 2.997665 2.527791 1.607757 2.583297 1.563105 2.422043 2.036548 2.503693 2.093945 2.355157 2.928027 2.592995 2.117938 3.162915 2.282717 2.802543 2.690752 3.182703 2.642989 2.369298 2.417745 2.301914 2.650035 2.590589 2.619643 2.939916 2.758234 2.651930 3.167535 2.954723 2.525048 3.007166 2.960317 3.038855 2.853144 3.016235 2.902116 2.519239 2.937951 2.844751 3.077364 2.879018 2.793789 2.541117 2.740052 2.733355 3.054659 2.879269 2.876732 2.772936 2.552413 2.979259 2.806772 2.818372 2.683384 2.855465 2.891781 2.913365 2.785012 2.698413 3.144688 3.327278 3.162677 4.017583 3.089681 4.968643 16.519514 16.580178 16.512781 34.867379 57.410310 57.410953 57.393935 57.410648 57.408567 57.409662 57.407049 57.395264 57.394458 57.402183 57.394414 57.388082 57.396487 57.395847 57.383676 57.384409 80.071518 80.071866 105.845539 561.940728 1.258212116959D+03 PT2403S 2018-04-22T20:12:55.000+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 37 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.019082 -0.255174 -0.527305 -0.517961 0.400787 0.346688 0.507156 -0.704671 0.322369 -0.446749 -0.348326 0.280369 -0.826930 -0.826863 0.276439 -0.329395 -0.264429 -0.788437 -0.228671 -0.266049 0.230353 0.236419 0.307115 0.289207 0.229590 0.228317 0.228314 0.267167 0.223881 0.235565 0.223896 0.310685 0.262445 0.192283 0.262432 0.233946 0.254618 0.00000 -9.96718 -9.96511 -9.95416 -9.93592 -9.91574 -9.91568 -9.91209 -9.91177 -9.90799 -9.90631 -9.90109 -9.89916 -9.89607 -9.89402 -9.89143 -9.18087 -7.00640 -6.99308 -6.99266 -0.97469 -0.88337 -0.86299 -0.80720 -0.77736 -0.75418 -0.71671 -0.70361 -0.69254 -0.67063 -0.63981 -0.63411 -0.61668 -0.59014 -0.55998 -0.55363 -0.53826 -0.51800 -0.50459 -0.48834 -0.46243 -0.43779 -0.42445 -0.41947 -0.41531 -0.41111 -0.39241 -0.39077 -0.38572 -0.38126 -0.37938 -0.36965 -0.36729 -0.35908 -0.35465 -0.34447 -0.34355 -0.33833 -0.32829 -0.32630 -0.31914 -0.30852 -0.30060 -0.29589 -0.26954 -0.26800 -0.26118 -0.22162 -0.21912 -0.21804 -0.20473 -0.18435 -0.05224 -0.04264 -0.03293 -0.02350 -0.01772 0.00826 0.01456 0.06464 0.08268 0.09120 0.09286 0.10485 0.10658 0.11468 0.12043 0.12150 0.12985 0.13714 0.14252 0.14443 0.14489 0.15080 0.15547 0.16616 0.16956 0.16997 0.17568 0.19290 0.19706 0.20925 0.21126 0.21566 0.22879 0.23028 0.23924 0.23934 0.24902 0.25823 0.26303 0.26548 0.28000 0.28104 0.28172 0.28499 0.29748 0.30108 0.30737 0.31199 0.31941 0.32691 0.33984 0.34625 0.35226 0.35781 0.36346 0.36467 0.36698 0.36744 0.37168 0.38005 0.38857 0.39163 0.39604 0.39928 0.41153 0.41419 0.41479 0.41938 0.42118 0.42320 0.42530 0.44296 0.44503 0.47676 0.48039 0.48570 0.50491 0.51610 0.51901 0.52389 0.52718 0.54202 0.56068 0.56191 0.57220 0.59385 0.60811 0.62855 0.63034 0.63528 0.64634 0.67125 0.68271 0.69177 0.70447 0.71151 0.71860 0.72831 0.78264 0.78870 0.80287 0.80800 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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 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|37 H 1S|2S 0.74383 1.22403 0.97459 1.01029 1.08662 0.92990 1.79036 1.79502 1.80223 0.22829 0.22786 0.22800 0.76543 0.82510 0.90964 0.72976 0.81538 0.98564 1.13249 0.85922 0.97001 0.86185 1.30798 1.01439 1.06882 0.44011 0.21879 0.40903 1.15909 0.83118 0.81764 0.75173 0.96322 0.97083 1.19472 0.16354 0.16076 0.49826 1.15908 0.83119 0.81615 0.75077 0.95839 0.98050 1.19313 0.15883 0.15746 0.49560 1.17441 0.81394 0.75551 0.40159 0.90680 0.90481 0.76398 -0.12094 -0.18574 0.20086 1.17438 0.81397 0.75279 0.41023 0.89676 0.90790 0.77803 -0.07242 -0.20177 0.21013 1.17439 0.81409 0.76537 0.29849 0.80489 0.95316 0.81354 -0.09384 -0.23457 0.19819 1.17432 0.81401 0.74302 0.56891 0.91749 0.90798 0.81061 0.23214 0.22846 0.28589 1.17440 0.81399 0.76228 0.34621 0.81076 0.93971 0.81416 -0.06136 -0.12954 0.20608 1.17440 0.81400 0.75233 0.55427 0.91903 0.93310 0.75730 0.08982 0.16059 0.26000 1.17433 0.81407 0.74976 0.55889 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0.50484 0.23088 0.51481 0.25204 0.51173 0.23110 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 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.071947 -0.282695 -0.510963 -0.501100 0.384770 0.330008 0.506303 -0.682808 0.323319 -0.414845 -0.360000 0.262679 -0.814162 -0.814176 0.267000 -0.342215 -0.198001 -0.781960 -0.222199 -0.268778 0.216367 0.229589 0.305473 0.289418 0.225558 0.227827 0.227901 0.268396 0.223481 0.231933 0.223845 0.313311 0.264170 0.189901 0.264281 0.233147 0.257171 0.00000 -1.05875521e+00 -1.39072297e+00 -4.82967465e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6911 -3.5349 -0.1228 4.4444 -122.7696 -113.9724 -131.4778 6.3499 0.3134 0.7006 -0.0297 8.7676 -8.7379 6.3499 0.3134 0.7006 -283.9509 35.7581 6.4361 -29.7259 57.4105 4.9807 -35.7050 8.3080 2.4801 0.3239 -13677.6509 -1392.8658 -162.8917 590.8063 61.7554 253.2660 -24.5609 44.6062 -30.9244 -2392.5468 -2428.6570 -287.3247 -1.7460 15.6149 73.2530 0 -1263.5817315 8.494E-9 2.555E-5 -0.0220628,6.5184598,-6.496397,4.7209853,0.2329818,0.520873 C01 [X(C16H17Cl1N2O1)] -1.0587552 -1.390723 -0.0482967 @ 0.000024799 -0.000072258 0.000000537 0.000001598 0.000011474 0.000026660 -0.000037122 0.000029829 0.000012116 0.000037322 0.000026189 0.000028802 0.000019607 -0.000019411 0.000006553 0.000006519 0.000038075 0.000002311 0.000033789 -0.000065805 0.000000124 -0.000013213 0.000059584 -0.000000898 -0.000028608 -0.000023175 -0.000005931 -0.000004225 -0.000029132 -0.000012147 -0.000018110 0.000042177 -0.000002782 0.000036036 0.000051559 0.000005914 -0.000001985 -0.000002075 0.000006757 -0.000000608 0.000004697 0.000004247 -0.000013370 -0.000055561 -0.000086112 -0.000023961 0.000007842 0.000007293 -0.000056280 0.000025897 0.000007530 0.000038600 0.000007873 0.000009456 0.000063876 -0.000030399 -0.000007499 -0.000082404 0.000027759 -0.000001946 0.000003522 -0.000029071 0.000004623 -0.000009636 0.000014327 -0.000006385 -0.000016304 -0.000003820 -0.000004718 0.000017590 0.000000820 0.000019666 0.000024377 -0.000007122 0.000009249 -0.000012468 0.000014559 0.000010734 -0.000009964 0.000010465 -0.000006981 -0.000049215 0.000021672 -0.000001393 -0.000004261 -0.000010674 0.000001755 0.000016562 0.000026064 -0.000002469 -0.000001199 -0.000011142 -0.000015740 0.000015414 -0.000007778 -0.000012585 0.000008641 -0.000003094 0.000014083 -0.000002082 -0.000033460 0.000007197 0.000002686 -0.000008223 -0.000008321 0.000011383 -0.000003931 -0.000006586 0.000022694 -0.000004730 -0.000003112 271.63699999999983 AuxInfo=1/0/N:14,13,18,19,20,16,10,11,8,6,5,12,7,17,9,15,1,3,4,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:37ClO1NNC3C3C3C3C3C3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s5s7;s4;s6;s7s10;s9;s5;s6;s2s3s4;s9;s1s12;s12;s16;s17s19;s8;s10;s11;s3;s13;s13;s13;s4;s14;s14;s14;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000295424 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H17ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.63699999999983 0 1 AuxInfo=1/0/N:14,13,18,19,20,16,10,11,8,6,5,12,7,17,9,15,1,3,4,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:37ClO1NNC3C3C3C3C3C3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s5s7;s4;s6;s7s10;s9;s5;s6;s2s3s4;s9;s1s12;s12;s16;s17s19;s8;s10;s11;s3;s13;s13;s13;s4;s14;s14;s14;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1560.inp" -scrdir="/scratch/" chk=000295424-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 000295424 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000182 0.000052 0.033710 0.012398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.524282e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1491.9778436217 242 560 242 76 76 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 37 37 37 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 0 271.63699999999983 AuxInfo=1/0/N:14,13,18,19,20,16,10,11,8,6,5,12,7,17,9,15,1,3,4,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:37ClO1NNC3C3C3C3C3C3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s5s7;s4;s6;s7s10;s9;s5;s6;s2s3s4;s9;s1s12;s12;s16;s17s19;s8;s10;s11;s3;s13;s13;s13;s4;s14;s14;s14;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.113916 0.000000 7.531325 2.356160 0.000000 5.253295 2.368077 2.330168 0.000000 11.203023 5.399925 3.743647 6.070907 0.000000 11.802429 5.361668 4.282704 6.558593 1.428868 0.000000 8.946275 2.982505 1.426538 3.712795 2.475249 2.858525 0.000000 9.805805 4.381590 2.427668 4.725506 1.411765 2.450367 1.420962 0.000000 4.123241 3.005155 3.709863 1.422262 7.450793 7.844961 5.040441 6.127694 0.000000 11.078958 4.268996 3.769961 5.844750 2.440930 1.414983 2.432836 2.787972 7.006056 0.000000 9.674527 2.904241 2.508210 4.453339 2.856450 2.480991 1.416624 2.447485 5.595372 1.410935 0.000000 2.802726 4.422795 4.749359 2.451613 8.457922 9.007066 6.154864 7.077356 1.437364 8.279742 6.878042 0.000000 12.192290 6.834995 4.962939 7.233746 1.518452 2.561816 3.859349 2.539181 8.646852 3.843518 4.374753 9.525060 0.000000 13.318599 6.768368 5.800806 8.071787 2.566160 1.518116 4.376472 3.851238 9.343856 2.549258 3.864306 10.521687 2.987584 0.000000 6.600937 1.264719 1.403897 1.411518 5.003291 5.301099 2.540535 3.772704 2.548646 4.478825 3.073772 3.804959 6.309703 6.796083 0.000000 4.623766 2.876687 4.411581 2.481508 8.023624 8.177651 5.549051 6.810634 1.422521 7.141861 5.760446 2.483117 9.348020 9.619211 3.038322 0.000000 1.837210 5.346128 6.049347 3.719631 9.785767 10.251875 7.424142 8.423523 2.422653 9.428186 8.017353 1.414594 10.898371 11.756435 4.967317 2.786842 0.000000 3.053691 5.276946 4.907185 2.960040 8.389280 9.158459 6.325909 6.977664 2.614097 8.648362 7.302250 1.520451 9.258152 10.670877 4.356508 3.905154 2.536102 0.000000 4.088232 4.218852 5.808624 3.761634 9.430044 9.559434 6.955175 8.214840 2.452453 8.484693 7.121175 2.859414 10.753007 10.985256 4.443719 1.406935 2.408711 4.378286 0.000000 2.774695 5.316054 6.533483 4.271239 10.256658 10.540079 7.809506 8.959834 2.849091 9.564013 8.168493 2.494559 11.487584 12.008004 5.270876 2.453252 1.404927 3.861348 1.411605 0.000000 9.487527 4.887562 2.627884 4.687757 2.166577 3.441978 2.182903 1.099491 6.109045 3.887458 3.442559 6.865406 2.723760 4.730005 4.029730 6.992055 8.259574 6.535602 8.369226 8.955907 0.000000 11.720823 4.697171 4.660811 6.559882 3.433694 2.167978 3.420789 3.884743 7.604378 1.096779 2.160194 8.945105 4.725697 2.739536 5.155328 7.551236 10.006480 9.448130 8.828733 10.002490 4.984232 0.000000 9.257140 2.195855 2.764002 4.198341 3.946905 3.468859 2.175914 3.437549 5.134034 2.187088 1.090456 6.507302 5.465186 4.736081 2.791941 5.056333 7.519603 7.148140 6.357170 7.504907 4.345292 2.501329 0.000000 7.309741 3.242869 1.022204 2.440706 3.925087 4.755215 2.068926 2.514422 3.856650 4.501537 3.375343 4.626360 4.899854 6.248904 2.088956 4.827775 6.008879 4.465723 6.172439 6.699043 2.261837 5.476113 3.762426 0.000000 11.768449 7.012203 4.904887 7.040797 2.180674 3.482217 4.059024 2.638956 8.462587 4.621555 4.878951 9.198260 1.103398 4.080537 6.303326 9.310253 10.599665 8.766361 10.698562 11.310061 2.354421 5.595030 5.947869 4.615314 0.000000 12.886113 7.437395 5.655772 7.922997 2.181990 2.884213 4.516818 3.279998 9.324521 4.211535 4.894837 10.219043 1.107042 2.948560 6.971133 9.989841 11.583279 9.964928 11.391511 12.150394 3.500769 4.977158 5.966046 5.625727 1.785726 0.000000 12.877056 7.437769 5.653900 7.919091 2.182091 2.885871 4.515904 3.278947 9.320755 4.212615 4.894822 10.212070 1.107076 2.952113 6.969546 9.989451 11.577076 9.953917 11.390933 12.147074 3.499084 4.978819 5.966012 5.622779 1.785524 1.774961 0.000000 5.218403 3.242550 2.426439 1.020016 5.991516 6.688822 3.847028 4.589270 2.069422 6.175605 4.848854 2.549622 6.990884 8.204439 2.083273 3.361585 3.951816 2.480799 4.521010 4.781609 4.316732 7.005462 4.803505 2.094138 6.649235 7.700716 7.694618 0.000000 13.794482 7.391897 6.294478 8.580388 2.895188 2.186079 4.902081 4.223138 9.877723 3.292688 4.526459 11.013557 2.954703 1.107462 7.350175 10.209001 12.272057 11.091406 11.581354 12.570673 4.984153 3.518610 5.424181 6.658097 4.019133 2.505753 3.072766 8.651849 0.000000 13.705026 6.885946 6.284997 8.457930 3.479600 2.173255 4.870859 4.623577 9.645954 2.642376 4.052775 10.902980 4.078581 1.103138 7.111205 9.762631 12.068494 11.192083 11.085348 12.195491 5.595576 2.366851 4.731415 6.867012 5.163257 4.012005 4.018483 8.711412 1.784772 0.000000 13.788705 7.390373 6.295067 8.578597 2.900637 2.186424 4.902726 4.227268 9.875200 3.288786 4.523757 11.009346 2.965045 1.107521 7.349185 10.207728 12.267746 11.085648 11.579577 12.567464 4.990190 3.511727 5.419952 6.659914 4.030207 3.080608 2.519470 8.649865 1.776293 1.784805 0.000000 5.714143 2.119844 4.103533 2.700295 7.488755 7.478353 5.033161 6.385774 2.168314 6.343752 5.010154 3.460766 8.889931 8.867778 2.705379 1.090403 3.877136 4.778676 2.180714 3.445710 6.731363 6.650947 4.191754 4.728167 8.974856 9.500580 9.502786 3.703928 9.488832 8.923129 9.488945 0.000000 2.921480 6.003816 5.598985 3.727148 8.992520 9.801436 6.997760 7.588607 3.337541 9.328067 7.997628 2.171908 9.802140 11.304767 5.093794 4.535217 2.840111 1.104840 4.861321 4.184299 7.092665 10.138449 7.860790 5.110627 9.263135 10.430143 10.567689 3.228648 11.640452 11.847272 11.768453 5.440134 0.000000 4.157475 4.930297 4.115298 2.568108 7.424367 8.279054 5.497386 6.015381 2.793162 7.885097 6.592754 2.219453 8.222786 9.778626 3.840986 4.207672 3.486736 1.103821 4.972717 4.707742 5.499865 8.752845 6.580318 3.531259 7.693766 8.934440 8.922736 1.776920 10.169040 10.362611 10.163595 4.896567 1.775104 0.000000 2.924539 5.996364 5.596396 3.725574 8.987690 9.793019 6.992419 7.585853 3.335905 9.317565 7.988056 2.171674 9.799545 11.295376 5.089313 4.533217 2.840860 1.104867 4.860033 4.184256 7.094096 10.125856 7.849445 5.112491 9.264014 10.576517 10.414383 3.230233 11.765826 11.836891 11.624722 5.437385 1.772562 1.774960 0.000000 4.946544 4.626572 6.503534 4.644027 9.990755 9.976595 7.526527 8.853919 3.441124 8.805535 7.500864 3.954302 11.374693 11.344521 5.103815 2.165989 3.406007 5.473098 1.094900 2.171867 9.114296 9.021092 6.627919 6.983515 11.406995 11.986768 11.988288 5.484394 11.968285 11.341113 11.967392 2.508813 5.934001 6.052201 5.932563 0.000000 2.883957 6.327717 7.623084 5.363601 11.341174 11.598593 8.888334 10.050079 3.941570 10.591784 9.205256 3.473870 12.579148 13.056563 6.348017 3.451106 2.175810 4.711522 2.193179 1.092638 10.047193 10.988685 8.501121 7.789243 12.401494 13.238260 13.235044 5.852588 13.625775 13.213608 13.622386 4.361607 4.910798 5.644724 4.911264 2.527150 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:14,13,18,19,20,16,10,11,8,6,5,12,7,17,9,15,1,3,4,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:37ClO1NNC3C3C3C3C3C3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s5s7;s4;s6;s7s10;s9;s5;s6;s2s3s4;s9;s1s12;s12;s16;s17s19;s8;s10;s11;s3;s13;s13;s13;s4;s14;s14;s14;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0265235 0.0960515 0.0879793 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= 12561 NPrTT= 63305 LenC2= 10104 LenP2D= 31772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.61D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1263.13492967894 -1263.01653903538 0.118390643555 -1263.41254049888 -0.396001463500 -1263.39789135445 0.014649144432 -1263.51019407209 -0.112302717637 -1263.57991669476 -0.069722622673 -1263.58106814058 -0.001151445820 -1263.58151820271 -0.000450062132 -1263.58159785395 -0.000079651243 -1263.58160126415 -0.000003410198 -1263.58168345223 -0.000082188073 -1263.58168347472 -0.000000022491 -1263.58168368850 -0.000000213788 -1263.58168386839 -0.000000179883 -1263.58168389680 -0.000000028415 -1263.58168389866 -0.000000001860 -1263.58168389873 -0.000000000069 -1263.58168389873 -0.000000000002 -1263.58168390 18 1.258212434953e+03 -5.946256627959e+03 1.932484665486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468344. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 6.96D+02 1.85D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.45D+02 3.09D+00. 111 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 4.94D-01 6.36D-02. 111 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 2.94D-04 1.65D-03. 80 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 5.27D-08 2.30D-05. 17 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 5.31D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.59D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 543 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.471 -2.221 208.815 -0.075 -0.107 91.489 564.693 3.237 437.486 -0.116 -0.416 141.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2649.300S 2018-04-22T20:24:10.000+02:00 -100.70179 -18.74334 -14.05093 -14.04976 -10.04468 -9.96718 -9.96511 -9.95416 -9.93592 -9.91573 -9.91568 -9.91209 -9.91176 -9.90798 -9.90630 -9.90109 -9.89915 -9.89607 -9.89401 -9.89143 -9.18087 -7.00640 -6.99308 -6.99265 -0.97469 -0.88337 -0.86299 -0.80720 -0.77735 -0.75418 -0.71671 -0.70361 -0.69254 -0.67063 -0.63981 -0.63411 -0.61667 -0.59014 -0.55998 -0.55362 -0.53826 -0.51800 -0.50458 -0.48834 -0.46243 -0.43779 -0.42444 -0.41946 -0.41530 -0.41111 -0.39241 -0.39077 -0.38572 -0.38126 -0.37938 -0.36964 -0.36729 -0.35907 -0.35465 -0.34447 -0.34355 -0.33833 -0.32829 -0.32630 -0.31914 -0.30852 -0.30060 -0.29588 -0.26954 -0.26801 -0.26117 -0.22161 -0.21912 -0.21804 -0.20473 -0.18435 -0.05223 -0.04265 -0.03293 -0.02350 -0.01771 0.00826 0.01456 0.06464 0.08268 0.09122 0.09287 0.10485 0.10658 0.11468 0.12043 0.12150 0.12985 0.13714 0.14252 0.14443 0.14490 0.15083 0.15548 0.16616 0.16957 0.16998 0.17568 0.19291 0.19706 0.20926 0.21126 0.21566 0.22880 0.23029 0.23925 0.23935 0.24903 0.25826 0.26305 0.26548 0.28000 0.28104 0.28172 0.28505 0.29748 0.30109 0.30738 0.31205 0.31941 0.32691 0.33984 0.34625 0.35227 0.35781 0.36346 0.36468 0.36700 0.36744 0.37168 0.38006 0.38858 0.39166 0.39604 0.39932 0.41157 0.41420 0.41480 0.41943 0.42125 0.42316 0.42535 0.44295 0.44502 0.47676 0.48039 0.48571 0.50492 0.51611 0.51901 0.52390 0.52718 0.54201 0.56068 0.56191 0.57219 0.59387 0.60810 0.62853 0.63034 0.63528 0.64634 0.67125 0.68270 0.69177 0.70447 0.71152 0.71859 0.72832 0.78263 0.78869 0.80285 0.80799 0.82692 0.84725 0.86621 0.88769 0.90784 0.92107 0.92765 0.93255 0.95466 0.96884 0.99344 1.00324 1.00890 1.01323 1.04023 1.04933 1.05509 1.05670 1.06567 1.08250 1.10553 1.11967 1.12961 1.13893 1.14762 1.18307 1.18843 1.19329 1.21573 1.23029 1.26819 1.29960 1.32145 1.36073 1.36400 1.38514 1.43092 1.49148 1.52460 1.74212 5.87938 5.91501 5.93767 8.82605 22.27553 22.31933 22.40348 22.54614 22.54891 22.57930 22.59139 22.60912 22.62659 22.64324 22.64937 22.68214 22.69720 22.71562 22.78229 22.80207 31.46493 31.52273 41.55288 217.72920 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 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.071965 -0.282735 -0.511041 -0.501073 0.384658 0.330208 0.506422 -0.682850 0.323343 -0.414864 -0.360038 0.262492 -0.814104 -0.814214 0.267114 -0.342207 -0.197906 -0.781903 -0.222259 -0.268729 0.216369 0.229595 0.305463 0.289428 0.225544 0.227803 0.227873 0.268400 0.223460 0.231937 0.223817 0.313293 0.264171 0.189888 0.264290 0.233157 0.257162 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O N N C C C C C C C C C C C C C C C C -0.071965 -0.282735 -0.221613 -0.232673 0.384658 0.330208 0.506422 -0.466480 0.323343 -0.185269 -0.054575 0.262492 -0.132885 -0.134999 0.267114 -0.028914 -0.197906 -0.063553 0.010898 -0.011567 0.00000 -9.96530914e-01 1.43669985e+00 -5.68224269e-03 3.67470988e+02 -2.22085263e+00 2.08814529e+02 -7.48259700e-02 -1.06748883e-01 9.14889449e+01 -140.0902 -9.0286 -3.5626 -0.0014 -0.0010 0.0017 4.6252 12.3676 25.2882 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -140.0872 8.6101 25.2793 54.1519 59.1071 64.5350 99.0789 118.8907 138.8425 145.5500 150.4890 185.8058 203.0225 216.8581 249.3652 280.7437 285.1613 311.4442 326.6841 332.1929 374.7476 436.0885 438.6450 452.6620 460.8628 495.1356 501.4290 529.3261 562.7179 572.1795 585.2543 618.6930 643.1016 695.9502 715.2468 720.7959 732.3800 752.7848 782.0213 787.8182 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