Gaussian 09 GINC-KIMIK2075 CBGUSER 000035452 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 255.59299999999985 0 1 AuxInfo=1/0/N:13,14,11,15,16,12,7,8,9,17,10,18,1,6,5,3,4,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31ClOO1O1NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s2s7;;s3s5;s9;s10s11;s9;s9;s13;s14;s1s15s16;s2s4s6;s7;s7;s8;s8;s5;s11;s12;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11493.inp" -scrdir="/scratch/" chk=000035452.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 8 18 10 18 7 10 23 18 30 31 8 19 20 21 22 11 13 14 12 12 24 25 15 26 16 27 17 28 17 29 1.7208 1.4217 1.3688 1.2267 1.2265 1.4459 1.3846 1.016 1.3729 1.0144 1.0145 1.5178 1.095 1.0948 1.096 1.0966 1.4737 1.3853 1.3855 1.4909 1.3411 1.0876 1.0837 1.3949 1.0852 1.3949 1.0868 1.3949 1.0871 1.3947 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 10 18 18 30 5 5 5 8 8 19 2 2 2 7 7 21 11 11 13 3 3 5 9 9 12 10 10 11 9 9 15 9 9 16 13 13 17 14 14 17 1 1 15 2 2 4 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 10 23 23 30 31 31 8 19 20 19 20 20 7 21 22 21 22 22 13 14 14 5 12 12 12 24 24 11 25 25 15 26 26 16 27 27 17 28 28 17 29 29 15 16 16 4 6 6 116.1048 123.0683 117.1043 119.8252 121.3896 121.3941 117.2163 111.5559 106.465 109.2729 110.3588 110.2857 108.7942 109.4016 109.3627 109.38 109.345 110.2602 109.0748 119.3203 119.3078 121.3719 125.6794 122.5289 111.7917 124.5656 115.2285 120.2033 119.9167 117.0787 122.9871 119.3096 123.2455 117.4302 119.3084 121.5509 119.1407 120.0076 119.2296 120.7621 120.0085 119.1904 120.8011 120.0062 119.9997 119.9941 124.9188 110.7809 124.3004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 8 8 10 10 10 23 23 23 7 7 23 23 30 30 31 31 5 5 5 19 19 19 20 20 20 13 13 14 14 11 11 14 14 11 11 13 13 3 3 5 5 9 9 24 24 9 9 26 26 9 9 27 27 13 13 28 28 14 14 29 29 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 18 18 7 7 7 7 7 7 10 10 10 10 18 18 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 21 22 4 6 8 19 20 8 19 20 3 12 3 12 2 4 2 4 2 21 22 2 21 22 2 21 22 12 24 12 24 15 26 15 26 16 27 16 27 11 25 11 25 10 25 10 25 17 28 17 28 17 29 17 29 1 16 1 16 1 15 1 15 179.9927 -60.2703 59.1241 0.0076 -179.9939 -90.0035 149.5451 32.2074 89.4555 -30.996 -148.3337 0.0061 179.9814 -179.4387 0.5366 0.0091 -179.9924 -179.9991 -0.0006 -61.5176 178.7345 58.8145 56.6231 -63.1248 176.9552 176.8563 57.1084 -62.8116 20.001 -160.5843 -159.9667 19.4479 -179.9643 1.4627 0.0028 -178.5702 179.9736 0.0642 0.0065 -179.9029 0.6049 179.13 -179.3713 -0.8463 179.5707 1.1363 0.1833 -178.251 -0.0031 -179.7065 178.6522 -1.0512 -0.0154 -179.9777 179.8962 -0.0662 -179.9867 -0.0058 -0.2879 179.693 179.996 0.0151 -0.0423 179.9768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48621 LenC2= 7677 LenP2D= 24496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.11D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00274 0.00484 0.00892 0.00920 0.01391 0.01882 0.01903 0.01928 0.02009 0.02042 0.02052 0.02099 0.02146 0.02158 0.02158 0.02173 0.02185 0.02191 0.02231 0.02249 0.02855 0.03800 0.04491 0.05453 0.05592 0.05633 0.07190 0.09544 0.11109 0.12900 0.13551 0.15140 0.15997 0.16000 0.16000 0.16002 0.16023 0.16030 0.16081 0.16163 0.20062 0.21683 0.21965 0.22022 0.22126 0.22329 0.23098 0.23978 0.24696 0.24930 0.25005 0.25043 0.25238 0.25595 0.26391 0.28739 0.30813 0.33963 0.34129 0.34179 0.34391 0.34665 0.35118 0.35152 0.35179 0.35269 0.35434 0.35982 0.37327 0.37737 0.39974 0.42522 0.43005 0.45067 0.45245 0.45272 0.46509 0.46890 0.48017 0.48877 0.49974 0.50445 0.51837 0.57313 0.86404 0.92853 RFO step: Lambda=-7.94044124D-09. 1 2 0.00103414 0.00000046 0.00000027 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 3.44218 2.81905 2.67054 2.40795 2.36996 2.76990 2.63119 1.93013 2.60398 1.92133 1.92004 2.88599 2.09275 2.08734 2.08740 2.08576 2.77613 2.69465 2.69203 2.81889 2.58135 2.07901 2.07609 2.65973 2.06951 2.66483 2.07144 2.66702 2.06688 2.66058 2.06645 2.00312 2.13322 2.05066 2.09846 2.10956 2.06748 2.10561 1.95610 1.92832 1.86284 1.90911 1.91771 1.88819 1.84972 1.90289 1.90171 1.94737 1.95625 1.90425 2.15428 2.06975 2.05915 2.12832 2.15455 2.00032 2.23024 2.03946 2.01348 2.09700 2.05889 2.12729 2.11593 2.09669 2.07056 2.12188 2.08120 2.08010 2.07549 2.10953 2.09816 2.06933 2.11025 2.10360 2.07683 2.08177 2.12458 2.16788 1.91005 2.20526 -3.10058 -1.00227 1.07439 -0.01403 3.12674 -2.15185 1.99741 -0.05161 0.94591 -1.18802 3.04615 -0.02023 3.12080 -3.11681 0.02421 -0.03089 3.10986 -3.13754 0.00322 -1.08704 3.12706 0.98547 1.05780 -1.01130 3.13031 3.12811 1.05902 -1.08256 0.01226 -3.13267 -3.12831 0.00995 -3.13932 0.00246 0.00126 -3.14015 3.13895 -0.00135 -0.00167 3.14121 0.00410 -3.14052 -3.13691 0.00165 3.13680 -0.00165 -0.00150 -3.13995 -0.00001 -3.14154 3.14140 -0.00013 0.00082 -3.14040 3.14113 -0.00010 3.14060 -0.00089 -0.00106 3.14064 -3.14100 0.00049 0.00023 -3.14147 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 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-0.00004 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00001 -0.00032 -0.00035 -0.00035 -0.00004 -0.00003 0.00048 0.00044 0.00042 0.00017 0.00014 0.00011 -0.00008 -0.00015 0.00023 0.00016 -0.00005 -0.00004 -0.00001 -0.00001 0.00011 0.00014 0.00016 0.00013 0.00016 0.00018 0.00015 0.00018 0.00021 0.00027 0.00020 0.00023 0.00017 -0.00003 0.00000 0.00001 0.00004 0.00003 0.00002 0.00000 -0.00002 0.00017 0.00011 0.00023 0.00018 -0.00007 -0.00001 0.00000 0.00005 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00006 0.00001 0.00003 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00061 -0.00061 -0.00060 -0.00005 -0.00009 0.00007 0.00006 0.00004 -0.00021 -0.00023 -0.00024 -0.00015 0.00001 0.00014 0.00030 -0.00002 -0.00006 0.00000 -0.00003 0.00006 0.00005 0.00005 0.00008 0.00007 0.00006 0.00007 0.00006 0.00005 0.00011 0.00020 0.00015 0.00024 0.00005 0.00006 0.00001 0.00002 -0.00007 -0.00003 -0.00003 0.00000 0.00010 0.00019 -0.00006 0.00004 0.00010 0.00000 0.00001 -0.00009 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00002 -0.00003 0.00000 0.00004 0.00000 0.00003 0.00000 -0.00012 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00007 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00000 0.00001 -0.00001 -0.00093 -0.00096 -0.00095 -0.00009 -0.00012 0.00055 0.00050 0.00046 -0.00004 -0.00009 -0.00013 -0.00023 -0.00015 0.00037 0.00046 -0.00007 -0.00010 -0.00001 -0.00004 0.00017 0.00019 0.00021 0.00020 0.00022 0.00024 0.00022 0.00024 0.00026 0.00038 0.00041 0.00038 0.00040 0.00002 0.00006 0.00002 0.00006 -0.00003 -0.00001 -0.00003 -0.00001 0.00026 0.00030 0.00018 0.00022 0.00003 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 3.44206 2.81903 2.67054 2.40791 2.36998 2.76991 2.63122 1.93013 2.60397 1.92133 1.92005 2.88602 2.09274 2.08735 2.08742 2.08575 2.77613 2.69466 2.69204 2.81891 2.58136 2.07901 2.07609 2.65973 2.06951 2.66482 2.07144 2.66704 2.06689 2.66060 2.06645 2.00311 2.13320 2.05068 2.09845 2.10958 2.06744 2.10563 1.95609 1.92833 1.86284 1.90915 1.91764 1.88822 1.84972 1.90288 1.90174 1.94734 1.95626 1.90425 2.15431 2.06976 2.05912 2.12832 2.15458 2.00029 2.23024 2.03945 2.01349 2.09698 2.05890 2.12730 2.11595 2.09670 2.07054 2.12189 2.08121 2.08008 2.07553 2.10950 2.09815 2.06936 2.11024 2.10359 2.07686 2.08180 2.12452 2.16788 1.91005 2.20525 -3.10151 -1.00323 1.07345 -0.01412 3.12662 -2.15130 1.99791 -0.05115 0.94587 -1.18811 3.04602 -0.02046 3.12065 -3.11644 0.02467 -0.03096 3.10976 -3.13755 0.00318 -1.08687 3.12725 0.98568 1.05800 -1.01107 3.13055 3.12833 1.05926 -1.08230 0.01264 -3.13226 -3.12793 0.01036 -3.13930 0.00252 0.00128 -3.14010 3.13892 -0.00136 -0.00171 3.14120 0.00437 -3.14021 -3.13673 0.00187 3.13683 -0.00166 -0.00150 -3.13998 -0.00002 -3.14154 3.14136 -0.00016 0.00085 -3.14037 3.14113 -0.00009 3.14060 -0.00089 -0.00106 3.14063 -3.14101 0.00048 0.00021 -3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.003609 0.001034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.558612e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 8 18 10 18 7 10 23 18 30 31 8 19 20 21 22 11 13 14 12 12 24 25 15 26 16 27 17 28 17 29 1.8215 1.4918 1.4132 1.2742 1.2541 1.4658 1.3924 1.0214 1.378 1.0167 1.016 1.5272 1.1074 1.1046 1.1046 1.1037 1.4691 1.4259 1.4246 1.4917 1.366 1.1002 1.0986 1.4075 1.0951 1.4102 1.0962 1.4113 1.0937 1.4079 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 10 18 18 30 5 5 5 8 8 19 2 2 2 7 7 21 11 11 13 3 3 5 9 9 12 10 10 11 9 9 15 9 9 16 13 13 17 14 14 17 1 1 15 2 2 4 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 10 23 23 30 31 31 8 19 20 19 20 20 7 21 22 21 22 22 13 14 14 5 12 12 12 24 24 11 25 25 15 26 26 16 27 27 17 28 28 17 29 29 15 16 16 4 6 6 114.7705 122.2248 117.4944 120.233 120.8687 118.4578 120.6428 112.0762 110.4844 106.7329 109.3837 109.8767 108.1855 105.981 109.0274 108.9599 111.576 112.0848 109.1056 123.431 118.5882 117.9808 121.9435 123.4468 114.6097 127.7832 116.8526 115.364 120.1492 117.9655 121.885 121.2339 120.1317 118.6344 121.5747 119.2441 119.1812 118.9169 120.8672 120.2159 118.5639 120.9087 120.5274 118.9938 119.2765 121.7297 124.2104 109.4376 126.352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 8 8 10 10 10 23 23 23 7 7 23 23 30 30 31 31 5 5 5 19 19 19 20 20 20 13 13 14 14 11 11 14 14 11 11 13 13 3 3 5 5 9 9 24 24 9 9 26 26 9 9 27 27 13 13 28 28 14 14 29 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 18 18 7 7 7 7 7 7 10 10 10 10 18 18 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 21 22 4 6 8 19 20 8 19 20 3 12 3 12 2 4 2 4 2 21 22 2 21 22 2 21 22 12 24 12 24 15 26 15 26 16 27 16 27 11 25 11 25 10 25 10 25 17 28 17 28 17 29 17 29 1 16 1 16 1 15 1 -177.6503 -57.4257 61.5583 -0.8038 179.1493 -123.2918 114.443 -2.9572 54.1966 -68.0685 174.5313 -1.1589 178.8085 -178.5803 1.3871 -1.77 178.1818 -179.7676 0.1842 -62.2826 179.1672 56.4635 60.6072 -57.943 179.3533 179.2278 60.6775 -62.0261 0.7025 -179.4885 -179.2387 0.5702 -179.8695 0.141 0.072 -179.9175 179.8486 -0.0774 -0.0959 179.9781 0.2352 -179.9384 -179.7317 0.0948 179.7252 -0.0943 -0.0862 -179.9056 -0.0008 -179.9971 179.9888 -0.0074 0.0473 -179.9317 179.9733 -0.0057 179.943 -0.0509 -0.0607 179.9454 -179.9658 0.028 0.0132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.59299999999985 AuxInfo=1/0/N:13,14,11,15,16,12,7,8,9,17,10,18,1,6,5,3,4,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31ClOO1O1NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s2s7;;s3s5;s9;s10s11;s9;s9;s13;s14;s1s15s16;s2s4s6;s7;s7;s8;s8;s5;s11;s12;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.056452 0.000000 8.786157 4.478886 0.000000 12.494795 2.302122 5.736079 0.000000 9.104014 2.871137 2.324426 4.842137 0.000000 11.838415 2.256557 6.464708 2.299339 4.894986 0.000000 10.539168 2.399681 2.896960 4.204859 1.445875 4.646545 0.000000 11.175394 1.421709 3.557431 2.710008 2.450862 3.565507 1.517766 0.000000 4.491428 7.096905 4.295338 8.576809 4.873633 8.373236 6.248399 6.926884 0.000000 8.270615 3.909823 1.226667 5.537105 1.384575 5.829796 2.488423 3.309258 3.848316 0.000000 5.965106 5.964022 2.822279 7.433607 3.625136 7.477727 4.919239 5.615712 1.473678 2.452683 0.000000 6.816058 4.793705 2.386243 6.485055 2.381664 6.387305 3.765036 4.534727 2.492574 1.490862 1.341119 0.000000 4.000016 7.332492 5.140944 9.020636 5.150441 8.475746 6.587604 7.356481 1.385299 4.421725 2.467829 2.942241 0.000000 3.999799 8.150042 5.095115 9.403880 6.048447 9.342584 7.361469 7.925963 1.385550 4.899065 2.467885 3.697421 2.416039 0.000000 2.703260 8.582573 6.499741 10.226590 6.516408 9.547815 7.958618 8.693383 2.399301 5.811072 3.746867 4.327619 1.394891 2.789641 0.000000 2.703003 9.290766 6.463563 10.566239 7.247040 10.325066 8.610086 9.180304 2.399490 6.182032 3.746926 4.872597 2.789731 1.394876 2.415792 0.000000 1.720783 9.483541 7.065517 10.941674 7.447188 10.418515 8.871806 9.521324 2.770645 6.565227 4.244323 5.125589 2.416123 2.415946 1.394901 1.394698 0.000000 11.794597 1.368801 5.470412 1.226468 4.146721 1.372927 3.670325 2.368003 7.977904 5.021145 6.904481 5.837352 8.261382 8.920930 9.447702 10.029570 10.267929 0.000000 10.999471 2.637970 3.853828 4.625255 2.046192 4.732524 1.094951 2.158439 6.862157 3.295157 5.624377 4.384232 7.011516 8.067478 8.347727 9.252355 9.375916 3.940459 0.000000 10.854800 3.349311 2.613835 4.820602 2.081872 5.603037 1.094829 2.157426 6.451747 2.636789 5.041230 4.062382 6.929689 7.482764 8.322195 8.788022 9.157740 4.504488 1.780447 0.000000 12.250507 2.062921 4.324381 2.687622 3.387656 3.904961 2.146354 1.095982 7.960593 4.245240 6.611458 5.554253 8.409697 8.941656 9.758200 10.220205 10.587159 2.649336 2.505777 2.465754 0.000000 10.845837 2.063635 3.115339 2.672699 2.707914 3.900428 2.158464 1.096638 6.559424 3.114020 5.228283 4.333765 7.165735 7.415127 8.490580 8.702121 9.180417 2.641595 3.068021 2.516481 1.785876 0.000000 8.815277 2.927920 3.211507 5.098726 1.015962 4.674516 2.112174 2.978159 4.862824 2.085296 3.833987 2.494572 4.873065 6.133736 6.173255 7.210002 7.226930 4.200614 2.284040 2.937766 3.923596 3.383553 0.000000 6.503508 6.304702 2.516927 7.565049 4.005493 7.923244 5.108612 5.745564 2.172753 2.655278 1.087588 2.109262 3.392600 2.650782 4.555416 4.033511 4.809592 7.197910 5.932710 5.027336 6.661895 5.218112 4.448256 0.000000 6.654375 4.697508 3.314542 6.568506 2.518749 6.088859 3.962415 4.730432 2.784037 2.206391 2.134420 1.083745 2.715684 4.111751 4.036379 5.081672 5.051461 5.751885 4.365519 4.481185 5.775650 4.712115 2.176073 3.091908 0.000000 4.828766 6.777826 5.014879 8.640603 4.587527 7.950098 6.015665 6.874719 2.178349 4.111133 2.728261 2.695952 1.085244 3.415910 2.125603 3.874017 3.381424 7.785310 6.300277 6.437181 7.909926 6.839305 4.161782 3.764534 2.148393 0.000000 4.848516 8.249338 4.897746 9.305862 6.220900 9.498318 7.421381 7.893416 2.162593 4.956523 2.699565 4.003967 3.406674 1.086820 3.876371 2.145526 3.394940 8.959027 8.231974 7.434994 8.859529 7.262847 6.468045 2.443886 4.634552 4.328519 0.000000 2.865950 8.972704 7.257136 10.719494 6.985920 9.834539 8.421113 9.195720 3.381054 6.453765 4.612924 4.981092 2.146764 3.876707 1.087143 3.406077 2.163074 9.852139 8.687092 8.855982 10.254756 9.099210 6.507883 5.499223 4.490622 2.425799 4.963472 0.000000 2.866267 10.152047 7.198606 11.289482 8.169498 11.145784 9.495654 10.003245 3.380925 7.041512 4.612498 5.809794 3.876714 2.146260 3.406292 1.087061 2.163232 10.827737 10.191893 9.625339 11.027376 9.447326 8.191867 4.715488 6.096738 4.961064 2.454283 4.313413 0.000000 11.376050 2.422520 6.523752 3.201815 4.707635 1.014369 4.634095 3.841451 8.074249 5.725604 7.273778 6.125460 8.019397 9.122489 9.045833 10.036748 10.002013 2.089166 4.574134 5.676382 4.307134 4.306823 4.286352 7.842016 5.669608 7.411426 9.391543 9.237636 10.910169 0.000000 12.457395 3.209700 7.325926 2.596732 5.871721 1.014502 5.609381 4.432565 9.138540 6.741946 8.293360 7.263471 9.253982 10.039116 10.269702 10.982506 11.088579 2.089321 5.715641 6.528654 4.668014 4.661129 5.663596 8.718342 6.970244 8.774040 10.168825 10.551980 11.760627 1.731895 0.000000 0.8048852 0.1007748 0.0949450 -14.02661 -10.05125 -9.99819 -9.96816 -9.95327 -9.94207 -9.92479 -9.92273 -9.92209 -9.91954 -9.91944 -9.91669 -9.90991 -9.19522 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74381 1.22405 0.97433 1.00993 1.08790 0.92297 1.78701 1.79868 1.80331 0.22806 0.22765 0.22695 0.72926 0.87184 0.93439 0.60669 0.87523 0.94732 1.13222 0.85949 0.94147 0.85554 1.23340 1.02437 1.22301 0.40883 0.17973 0.41417 1.13243 0.85927 0.96970 0.83533 1.29389 1.05663 1.06285 0.44362 0.29035 0.29790 1.13246 0.85925 0.97189 0.83471 1.08728 1.26739 1.05425 0.35790 0.42196 0.27215 1.15914 0.83115 0.82503 0.69738 0.97833 1.07521 1.07008 0.13249 0.30619 0.29640 1.15905 0.83139 0.82256 0.70382 1.13652 0.96914 1.05892 0.43090 0.20056 0.30896 1.17423 0.81422 0.73358 0.62368 0.79119 0.94293 0.94027 0.05196 0.18101 0.17185 1.17432 0.81422 0.75048 0.57347 0.97025 0.71039 0.94459 0.15878 0.00070 0.14197 1.17431 0.81390 0.76095 0.36831 0.90722 0.81902 0.91284 -0.08687 0.08654 -0.26069 1.17447 0.81408 0.79101 0.18267 0.89500 0.82011 0.80862 0.10165 0.10144 0.08247 1.17441 0.81390 0.76129 0.53425 0.91088 0.83459 0.86450 0.00827 0.17143 0.17689 1.17434 0.81396 0.75230 0.55063 0.91147 0.85661 0.86871 0.08105 0.19569 0.18099 1.17433 0.81398 0.75357 0.53339 0.91082 0.80598 0.92483 0.13260 0.18443 0.13589 1.17434 0.81401 0.75419 0.53696 0.90139 0.81355 0.92358 0.09218 0.21861 0.16538 1.17435 0.81402 0.75213 0.51187 0.89957 0.82056 0.91334 0.00179 0.21352 0.12354 1.17435 0.81404 0.75263 0.51126 0.91948 0.80991 0.90484 0.10733 0.13957 0.07673 1.17436 0.81398 0.75457 0.60209 0.81393 0.84041 0.94930 -0.01053 0.17239 0.06192 1.17446 0.81441 0.80179 0.10362 0.80880 0.84832 0.84152 0.13919 0.07294 0.11213 0.51766 0.25832 0.51004 0.23656 0.51695 0.25288 0.51391 0.22591 0.49930 0.19467 0.51386 0.21571 0.52317 0.26815 0.52053 0.23962 0.51776 0.22854 0.51647 0.22952 0.51593 0.22741 0.49187 0.18524 0.48853 0.16968 -0.1735 -2.9722 -4.4521 5.3558 -124.6249 -107.6147 -106.7535 10.6646 20.4901 3.1653 -11.6272 5.3830 6.2442 10.6646 20.4901 3.1653 -124.8540 -30.8698 -1.5490 -114.2086 3.4800 -56.4534 -2.2962 9.1731 -12.1172 3.8742 -12880.4026 -1137.0864 -502.8790 451.6207 568.0742 497.0584 -22.7502 76.4646 10.5678 -1855.8403 -2071.9734 -297.4828 89.6298 35.9336 55.4704 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 0 255.59299999999985 AuxInfo=1/0/N:13,14,11,15,16,12,7,8,9,17,10,18,1,6,5,3,4,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31ClOO1O1NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s2s7;;s3s5;s9;s10s11;s9;s9;s13;s14;s1s15s16;s2s4s6;s7;s7;s8;s8;s5;s11;s12;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.659547 0.000000 8.986237 4.951307 0.000000 13.265400 2.358570 6.600874 0.000000 9.447212 2.878159 2.332325 4.911416 0.000000 12.708904 2.278587 7.120222 2.349537 4.936295 0.000000 10.875833 2.410853 2.852663 4.252977 1.465767 4.679971 0.000000 11.657906 1.491775 4.003913 2.761682 2.482631 3.643758 1.527200 0.000000 4.650865 7.493366 4.347414 9.224770 4.973539 9.002342 6.336590 7.238936 0.000000 8.499774 4.208209 1.274233 6.058756 1.392363 6.236230 2.502742 3.600146 3.885732 0.000000 6.118928 6.359262 2.882494 8.120391 3.686806 8.085878 4.970237 5.944953 1.469066 2.477478 0.000000 7.068843 5.040175 2.438045 6.903558 2.427686 6.758896 3.814754 4.751115 2.546182 1.491690 1.365993 0.000000 4.102612 7.592679 5.327630 9.331726 5.383552 8.795706 6.833975 7.614082 1.425947 4.580482 2.549447 3.093580 0.000000 4.102745 8.779225 5.116689 10.442199 6.171559 10.361194 7.449850 8.392172 1.424560 4.948988 2.488043 3.789047 2.443116 0.000000 2.793199 8.903332 6.680054 10.585403 6.782444 9.958266 8.236739 8.985194 2.468942 5.981913 3.833317 4.498378 1.407471 2.824665 0.000000 2.794361 9.945435 6.515773 11.586631 7.431940 11.377917 8.762013 9.661827 2.474200 6.274791 3.797403 5.010238 2.832549 1.410167 2.462537 0.000000 1.821523 9.978989 7.167279 11.630794 7.671201 11.176203 9.085557 9.903308 2.829352 6.687128 4.297480 5.271926 2.427721 2.422684 1.411326 1.407919 0.000000 12.561144 1.413189 6.192298 1.254127 4.207250 1.377967 3.720010 2.447258 8.569916 5.473060 7.510096 6.216119 8.574120 9.860560 9.823564 10.975863 10.938378 0.000000 11.403474 2.644352 3.549650 4.635912 2.123913 4.750086 1.107438 2.163655 6.922593 3.195778 5.592240 4.419405 7.354402 8.056650 8.742338 9.348907 9.630372 3.965757 0.000000 11.021556 3.386303 2.345228 4.896425 2.073847 5.661856 1.104574 2.167835 6.389168 2.529762 4.944002 4.005348 7.098186 7.345524 8.502948 8.715756 9.205456 4.581403 1.791658 0.000000 12.719413 2.126028 4.696963 2.693851 3.444139 3.956422 2.189338 1.104607 8.247728 4.500881 6.908042 5.756944 8.681911 9.354722 10.061753 10.655527 10.951515 2.695793 2.510330 2.533844 0.000000 11.334861 2.124512 3.943862 2.739541 2.751624 3.982536 2.195013 1.103734 6.983021 3.593921 5.731126 4.640999 7.392275 8.080016 8.732921 9.330070 9.598421 2.725078 3.099827 2.549561 1.799026 0.000000 9.258548 2.603472 3.242885 4.750362 1.021380 4.345390 2.138692 2.762257 5.023607 2.100959 3.934400 2.571981 5.156273 6.341141 6.509705 7.493961 7.543568 3.864319 2.569028 2.989037 3.795049 3.051460 0.000000 6.659116 6.738526 2.478900 8.419952 3.975607 8.638596 5.045669 6.090303 2.197408 2.603333 1.100166 2.088975 3.505272 2.661362 4.666212 4.070410 4.868644 7.918306 5.696835 4.776092 6.952510 5.851311 4.465313 0.000000 6.963987 4.791489 3.387482 6.700149 2.603536 6.225065 4.068995 4.834932 2.855497 2.229150 2.158311 1.098622 2.861742 4.252569 4.229906 5.282625 5.250003 5.887970 4.580231 4.523759 5.901363 4.777288 2.296473 3.091581 0.000000 4.951344 6.795279 5.238368 8.564842 4.826746 7.852897 6.292116 6.986881 2.190998 4.281267 2.798977 2.823407 1.095137 3.442955 2.158150 3.927570 3.414911 7.735843 6.762049 6.710892 8.073238 6.828748 4.425702 3.880956 2.223279 0.000000 4.961666 8.976205 4.832175 10.593720 6.273113 10.718542 7.419721 8.412864 2.180977 4.943494 2.683834 4.049197 3.438238 1.096159 3.920821 2.167368 3.415368 10.092921 8.048945 7.153922 9.302460 8.085168 6.610950 2.386207 4.741380 4.353998 0.000000 2.917575 9.200561 7.495601 10.852975 7.316106 10.028042 8.781688 9.446953 3.462764 6.676769 4.726800 5.186861 2.181021 3.918346 1.093747 3.448595 2.177572 10.038796 9.241126 9.159092 10.540468 9.220704 6.904879 5.640413 4.713407 2.493528 5.014488 0.000000 2.926541 10.918950 7.230566 12.524195 8.351278 12.406833 9.632347 10.555122 3.466555 7.130710 4.671200 5.953607 3.926035 2.183702 3.451068 1.093517 2.177632 11.957320 10.230731 9.500277 11.519342 10.196013 8.481483 4.751880 6.312584 5.021008 2.506404 4.347273 0.000000 12.246557 2.414350 7.013778 3.244895 4.721915 1.016725 4.638914 3.901351 8.636983 6.031532 7.782985 6.437847 8.343791 10.029872 9.480349 11.007375 10.740791 2.090494 4.574760 5.700986 4.344563 4.370421 4.001944 8.408851 5.808583 7.356091 10.445698 9.501516 12.058702 0.000000 13.421975 3.224096 8.060162 2.608118 5.914139 1.016044 5.634059 4.490610 9.852671 7.188919 8.982340 7.675516 9.590871 11.208105 10.703576 12.187420 11.938623 2.065295 5.720267 6.577829 4.689220 4.725020 5.321187 9.548700 7.113153 8.634918 11.587523 10.717693 13.218282 1.766103 0.000000 0.8302782 0.0915988 0.0842448 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 9591 NPrTT= 48621 LenC2= 7506 LenP2D= 23874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.65D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1258.81698932734 -1258.67768631500 0.139303012339 -1259.07829809729 -0.400611782286 -1259.10680574934 -0.028507652053 -1259.20361768458 -0.096811935243 -1259.22324631659 -0.019628632004 -1259.22466902603 -0.001422709443 -1259.22481119748 -0.000142171446 -1259.22485042601 -0.000039228531 -1259.22508989791 -0.000239471901 -1259.22508943768 0.000000460235 -1259.22509022496 -0.000000787285 -1259.22509026424 -0.000000039283 -1259.22509029521 -0.000000030968 -1259.22509029832 -0.000000003114 -1259.22509029848 -0.000000000159 -1259.22509029851 -0.000000000029 -1259.22509029851 0.000000000004 -1259.22509030 18 1.255399980835e+03 -5.492494895735e+03 1.711816545791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.82637939e-02 -1.16934752e+00 -1.75157298e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040786397 -0.019769832 -0.004531729 0.014676283 -0.015352562 -0.029507786 -0.016817792 0.044502012 0.039114422 -0.021551742 0.015736387 0.036810357 0.003587671 0.003365962 -0.003037566 0.004638377 -0.011999351 -0.011725982 -0.000622964 -0.005723355 -0.005310938 -0.003536219 0.028726429 0.012364776 -0.043031866 0.018925724 0.001310684 0.019233861 -0.043479033 -0.037397828 0.023906609 -0.003820667 0.007146583 -0.018035782 0.005536391 -0.002047357 0.015647647 -0.014292092 -0.016750140 0.015057077 0.000826538 0.010897452 -0.001529844 -0.006053789 -0.014045694 0.007574472 0.002233233 0.014072982 -0.024918027 0.012252699 0.004195061 0.001181339 -0.026857449 -0.011712182 -0.007224902 0.002157436 -0.005330133 -0.001183450 0.004688040 0.004087496 -0.006647780 0.003541803 0.003516082 0.000476346 0.002649847 0.005393085 0.002550393 -0.003194803 0.000488932 -0.007117450 0.005094799 0.004794598 0.002906032 -0.007226217 -0.005745051 -0.005855301 0.002299650 -0.002185689 -0.003065502 0.003134473 0.003700390 0.003687696 -0.002905782 -0.003793275 0.005137215 -0.001117389 0.002733290 0.002546439 0.002201041 -0.002705527 -0.002455236 0.003919858 0.005200689 0.044502012 0.015166210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.24823635198 -1259.24825951128 -0.000023159300 -1259.24825940203 0.000000109252 -1259.24825958244 -0.000000180414 -1259.24825962324 -0.000000040800 -1259.24825962751 -0.000000004274 -1259.24825962758 -0.000000000062 -1259.24825962759 -0.000000000016 -1259.24825962759 0.000000000000 -1259.24825963 9 1.254163642313e+03 -5.422484480266e+03 1.677543708497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 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 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 -100.711615 -18.809258 -18.753612 -18.729164 -14.037781 -14.030809 -10.057949 -10.003066 -9.979691 -9.963744 -9.943446 -9.938108 -9.933364 -9.931789 -9.931293 -9.929568 -9.926241 -9.921153 -9.190624 -7.016349 -7.002754 -7.002253 -1.013901 -0.942672 -0.933756 -0.851090 -0.843710 -0.821429 -0.778809 -0.733181 -0.706686 -0.702739 -0.672544 -0.614882 -0.583678 -0.574185 -0.553587 -0.538985 -0.522337 -0.514612 -0.477234 -0.476239 -0.466478 -0.448319 -0.431269 -0.428969 -0.416610 -0.404767 -0.399588 -0.392058 -0.384745 -0.372652 -0.366591 -0.360096 -0.353437 -0.346340 -0.338722 -0.331781 -0.321213 -0.319675 -0.311269 -0.276758 -0.263734 -0.259208 -0.251331 -0.246411 -0.236483 -0.219089 -0.213500 -0.205950 -0.100472 -0.060894 -0.026224 -0.022062 -0.014803 0.025025 0.036084 0.056255 0.069589 0.083571 0.088502 0.090584 0.100293 0.106805 0.113466 0.118142 0.132324 0.137929 0.148187 0.154009 0.155936 0.163547 0.175223 0.181320 0.188312 0.200785 0.211406 0.220234 0.235676 0.241296 0.247732 0.249957 0.254395 0.256616 0.272638 0.284429 0.290018 0.294137 0.304531 0.306964 0.319940 0.320682 0.330734 0.334342 0.341346 0.343247 0.345706 0.357737 0.361040 0.369174 0.378065 0.392098 0.396729 0.403464 0.405535 0.412818 0.415643 0.419118 0.433767 0.437128 0.454144 0.465468 0.475513 0.479297 0.489151 0.496582 0.504756 0.520285 0.534791 0.551673 0.576766 0.583039 0.597519 0.615281 0.620163 0.638765 0.676663 0.680277 0.689275 0.693610 0.709814 0.713688 0.740942 0.761438 0.778941 0.789342 0.798127 0.812760 0.829200 0.834036 0.846263 0.870250 0.877611 0.898663 0.908683 0.912827 0.920132 0.936838 0.956506 0.967670 0.975242 1.006729 1.029359 1.051459 1.075865 1.091186 1.104120 1.123275 1.133220 1.157029 1.169414 1.224807 1.252418 1.295099 1.315269 1.333473 1.413341 1.431649 1.459075 1.632485 1.687788 1.698670 5.866262 5.897915 5.901068 8.798750 22.248625 22.331376 22.436957 22.483890 22.492568 22.549121 22.568207 22.602848 22.638460 22.685251 22.734265 22.762925 31.426463 31.487666 41.492969 41.518481 41.560349 217.700479 137.016887 29.116630 29.117764 29.117965 22.046244 22.045671 15.960708 15.957992 15.956609 15.959000 15.957441 15.954926 15.954577 15.954564 15.954614 15.954677 15.954054 15.953970 21.398095 20.479111 20.497441 20.497662 2.423411 2.426427 2.765343 2.074376 2.136198 1.853012 2.163551 1.804421 1.715255 1.615145 1.901814 1.751928 1.635623 1.568842 1.672163 1.629861 1.370196 1.496847 1.224135 1.452677 1.557241 1.419788 1.496840 1.417985 1.570882 1.559505 1.201029 1.876698 2.001882 1.533257 1.107088 1.392921 1.510049 1.538176 1.847328 1.648399 1.839610 1.696313 1.590710 2.380634 1.709547 2.265046 1.140424 1.964147 2.439157 2.013043 1.519182 2.357110 1.558622 1.390360 1.759813 2.654580 2.416607 1.864967 1.909420 1.273308 1.723871 1.351469 1.416742 1.697602 1.361141 1.431286 1.324678 1.489161 1.412494 1.329755 1.753940 1.987788 1.410952 1.235925 1.227149 1.304565 1.400884 1.320688 1.331534 1.652574 1.228384 1.821693 1.450221 1.806868 1.216091 1.360777 1.492756 1.397555 1.355134 1.404079 1.699188 1.533782 1.715713 1.638557 1.914671 1.653382 1.772009 1.505209 1.862708 1.739248 1.619550 1.789414 1.976664 1.777842 2.090948 1.755273 1.924855 2.450344 2.487827 1.617958 2.154542 2.324156 2.068547 1.588490 2.547202 2.800660 1.612595 2.691274 2.277493 2.802603 2.685837 2.379276 2.683232 2.425624 2.151410 2.723895 2.741250 2.348563 2.240714 3.197596 2.429276 2.795326 2.625150 2.348886 2.616650 2.638532 2.929352 2.681636 2.600421 2.744737 2.734207 2.705236 2.832683 2.890082 2.854674 2.802736 2.939254 2.910851 2.960772 2.924769 2.956675 2.953268 2.987201 2.885772 3.035996 2.793440 2.788345 2.805867 3.238048 2.850863 2.864974 2.821965 2.647486 2.782928 3.127154 2.759807 2.746680 3.310386 2.869028 3.164610 3.391782 5.078651 5.179211 5.159627 16.519009 16.515192 16.580668 34.860345 57.410736 57.395570 57.406452 57.406109 57.406839 57.407248 57.397017 57.383171 57.392666 57.397238 57.396376 57.381449 80.074377 80.073963 105.848226 105.847512 105.845215 561.920084 1.254163642313D+03 PT3232.500S Fri May 5 15:08:23 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.000626 -0.272227 -0.241960 -0.259248 -0.371387 -0.621833 -0.424906 -0.239177 0.504456 0.228488 -0.250412 -0.385748 -0.369837 -0.394211 -0.224687 -0.210142 -0.172428 0.282808 0.224024 0.253400 0.230165 0.260181 0.306029 0.270436 0.208679 0.239850 0.253699 0.254018 0.256658 0.322892 0.341797 0.00000 -14.03081 -10.05795 -10.00307 -9.97969 -9.96374 -9.94345 -9.93811 -9.93336 -9.93179 -9.93129 -9.92957 -9.92624 -9.92115 -9.19062 -7.01635 -7.00275 -7.00225 -1.01390 -0.94267 -0.93376 -0.85109 -0.84371 -0.82143 -0.77881 -0.73318 -0.70669 -0.70274 -0.67254 -0.61488 -0.58368 -0.57419 -0.55359 -0.53898 -0.52234 -0.51461 -0.47723 -0.47624 -0.46648 -0.44832 -0.43127 -0.42897 -0.41661 -0.40477 -0.39959 -0.39206 -0.38475 -0.37265 -0.36659 -0.36010 -0.35344 -0.34634 -0.33872 -0.33178 -0.32121 -0.31967 -0.31127 -0.27676 -0.26373 -0.25921 -0.25133 -0.24641 -0.23648 -0.21909 -0.21350 -0.20595 -0.10047 -0.06089 -0.02622 -0.02206 -0.01480 0.02503 0.03608 0.05625 0.06959 0.08357 0.08850 0.09058 0.10029 0.10680 0.11347 0.11814 0.13232 0.13793 0.14819 0.15401 0.15594 0.16355 0.17522 0.18132 0.18831 0.20078 0.21141 0.22023 0.23568 0.24130 0.24773 0.24996 0.25440 0.25662 0.27264 0.28443 0.29002 0.29414 0.30453 0.30696 0.31994 0.32068 0.33073 0.33434 0.34135 0.34325 0.34571 0.35774 0.36104 0.36917 0.37806 0.39210 0.39673 0.40346 0.40553 0.41282 0.41564 0.41912 0.43377 0.43713 0.45414 0.46547 0.47551 0.47930 0.48915 0.49658 0.50476 0.52029 0.53479 0.55167 0.57677 0.58304 0.59752 0.61528 0.62016 0.63877 0.67666 0.68028 0.68928 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-0.01907 0.00217 -0.00636 -0.02230 0.00239 -0.00024 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74383 1.22402 0.97462 1.01034 1.08867 0.92833 1.78557 1.79941 1.80253 0.22861 0.22765 0.22771 0.70501 0.87996 0.91632 0.63294 0.89966 0.97354 1.13237 0.85937 0.94691 0.88906 1.18756 1.04311 1.19193 0.39561 0.25139 0.42306 1.13251 0.85922 0.97159 0.85784 1.29901 1.03158 1.04785 0.47076 0.26025 0.35923 1.13253 0.85919 0.97518 0.84873 1.10090 1.23374 1.04770 0.36441 0.43706 0.27423 1.15917 0.83116 0.82414 0.71646 0.95899 1.02125 1.12757 0.11601 0.22845 0.40284 1.15906 0.83139 0.82276 0.70997 1.11122 1.02200 1.02482 0.39240 0.27656 0.26688 1.17425 0.81425 0.73039 0.63598 0.79017 0.91608 0.95218 0.03851 0.13052 0.19878 1.17444 0.81418 0.75062 0.60768 0.95568 0.75885 0.86270 0.14786 0.05760 0.11681 1.17437 0.81396 0.75842 0.41368 0.91161 0.88064 0.81111 -0.12891 -0.20240 0.06691 1.17455 0.81410 0.79090 0.21663 0.88139 0.84064 0.76521 0.08188 0.06268 0.12766 1.17443 0.81393 0.76055 0.54730 0.91413 0.90277 0.77807 -0.02281 0.17374 0.20146 1.17437 0.81400 0.74941 0.56087 0.91068 0.88409 0.82085 0.07211 0.15549 0.23372 1.17438 0.81402 0.75303 0.55762 0.92560 0.88219 0.80184 0.13697 0.10922 0.20783 1.17441 0.81402 0.75557 0.55742 0.90870 0.89789 0.79701 0.05850 0.19805 0.21783 1.17438 0.81406 0.75300 0.52666 0.89834 0.90724 0.81164 -0.05049 0.18432 0.19832 1.17438 0.81408 0.75260 0.53284 0.93935 0.87088 0.80857 0.12033 0.02635 0.18226 1.17452 0.81398 0.75321 0.64026 0.78214 0.88983 0.85500 -0.02780 0.04415 0.18229 1.17457 0.81444 0.80401 0.12702 0.79487 0.81300 0.84663 0.13624 0.09956 0.08217 0.51125 0.25683 0.50174 0.23849 0.51089 0.25482 0.51080 0.24339 0.49421 0.19924 0.50765 0.22189 0.51609 0.27884 0.51659 0.25408 0.51383 0.24153 0.51145 0.23270 0.51119 0.22993 0.48806 0.17978 0.48715 0.16889 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.048717 -0.320384 -0.289832 -0.273671 -0.386036 -0.617069 -0.381111 -0.246423 0.500628 0.244361 -0.243564 -0.375584 -0.362713 -0.379390 -0.217463 -0.221637 -0.107584 0.307494 0.231920 0.259770 0.234294 0.245811 0.306551 0.270466 0.205068 0.229324 0.244643 0.255856 0.258879 0.332153 0.343959 0.00000 -3.68931268e-01 -1.21505909e+00 -1.48511917e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9377 -3.0884 -3.7748 4.9665 -123.6634 -107.9357 -111.6703 11.9446 20.1097 9.9117 -9.2403 6.4875 2.7528 11.9446 20.1097 9.9117 -161.0105 -32.3404 9.8214 -89.0549 36.5602 -70.3699 -49.8568 1.8423 -22.4862 -21.8722 -14541.1280 -1344.8188 -321.3995 484.9385 632.9595 309.7543 -64.3085 -52.2134 -96.4788 -2051.6136 -2296.0434 -262.1138 287.7621 91.2257 55.0631 0 -1259.2482596 4.08E-9 1.112E-5 -6.8699007,4.8232605,2.0466402,8.8805355,14.9510754,7.3691244 C01 [X(C12H13Cl1N2O3)] -0.3689313 -1.2150591 -1.4851192 @ -0.000025171 0.000010774 -0.000000990 -0.000011381 0.000017153 0.000005840 -0.000002505 -0.000000791 0.000000903 -0.000018282 0.000002099 0.000022881 -0.000009670 -0.000001316 -0.000018916 0.000001556 0.000003448 -0.000007256 0.000000958 0.000007414 -0.000005794 0.000003146 -0.000025414 -0.000003445 -0.000033044 0.000009524 -0.000000967 0.000013887 0.000004444 0.000014243 0.000019681 -0.000005769 0.000005408 -0.000010737 -0.000003364 -0.000001948 0.000017700 -0.000010711 -0.000003798 0.000016791 -0.000004137 0.000002534 -0.000016392 0.000009420 0.000000063 -0.000015023 0.000007423 0.000002137 0.000045859 -0.000022221 -0.000004946 0.000029444 -0.000011417 -0.000023820 0.000002835 0.000003461 0.000005049 -0.000001921 -0.000001142 0.000008387 -0.000001140 0.000005187 -0.000000817 -0.000004467 0.000001859 0.000003264 0.000002304 -0.000004694 0.000008125 -0.000002192 0.000001673 0.000000664 0.000001384 0.000001799 -0.000003590 -0.000002892 0.000000838 -0.000003030 0.000000566 0.000000091 0.000002444 0.000000222 -0.000001571 -0.000004031 0.000001444 -0.000001252 0.000001296 -0.000000832 0.000003956 -0.000002641 -0.000002124 0.000003238 0.000002753 255.59299999999985 AuxInfo=1/0/N:13,14,11,15,16,12,7,8,9,17,10,18,1,6,5,3,4,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31ClOO1O1NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s2s7;;s3s5;s9;s10s11;s9;s9;s13;s14;s1s15s16;s2s4s6;s7;s7;s8;s8;s5;s11;s12;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000035452 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.59299999999985 0 1 AuxInfo=1/0/N:13,14,11,15,16,12,7,8,9,17,10,18,1,6,5,3,4,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31ClOO1O1NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s2s7;;s3s5;s9;s10s11;s9;s9;s13;s14;s1s15s16;s2s4s6;s7;s7;s8;s8;s5;s11;s12;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1026.inp" -scrdir="/scratch/" chk=000035452-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 000035452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000111 0.000033 0.098470 0.030746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.056905e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.5288789591 214 496 214 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.59299999999985 AuxInfo=1/0/N:13,14,11,15,16,12,7,8,9,17,10,18,1,6,5,3,4,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31ClOO1O1NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s2s7;;s3s5;s9;s10s11;s9;s9;s13;s14;s1s15s16;s2s4s6;s7;s7;s8;s8;s5;s11;s12;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.659547 0.000000 8.986237 4.951308 0.000000 13.265400 2.358570 6.600875 0.000000 9.447212 2.878158 2.332326 4.911415 0.000000 12.708904 2.278587 7.120223 2.349537 4.936294 0.000000 10.875833 2.410853 2.852663 4.252977 1.465767 4.679972 0.000000 11.657906 1.491775 4.003913 2.761682 2.482631 3.643759 1.527200 0.000000 4.650866 7.493366 4.347414 9.224770 4.973538 9.002341 6.336590 7.238936 0.000000 8.499774 4.208209 1.274234 6.058756 1.392363 6.236230 2.502741 3.600145 3.885732 0.000000 6.118929 6.359262 2.882494 8.120391 3.686806 8.085877 4.970236 5.944952 1.469066 2.477478 0.000000 7.068843 5.040175 2.438045 6.903558 2.427686 6.758896 3.814753 4.751115 2.546182 1.491690 1.365992 0.000000 4.102612 7.592680 5.327630 9.331726 5.383552 8.795706 6.833975 7.614081 1.425947 4.580482 2.549447 3.093580 0.000000 4.102745 8.779225 5.116688 10.442199 6.171559 10.361194 7.449850 8.392171 1.424561 4.948988 2.488043 3.789047 2.443116 0.000000 2.793199 8.903332 6.680054 10.585404 6.782444 9.958266 8.236739 8.985194 2.468942 5.981913 3.833317 4.498379 1.407471 2.824665 0.000000 2.794361 9.945435 6.515773 11.586631 7.431940 11.377916 8.762012 9.661826 2.474200 6.274791 3.797403 5.010237 2.832548 1.410166 2.462536 0.000000 1.821524 9.978989 7.167279 11.630793 7.671200 11.176202 9.085557 9.903307 2.829352 6.687128 4.297480 5.271925 2.427720 2.422684 1.411325 1.407920 0.000000 12.561144 1.413189 6.192299 1.254127 4.207250 1.377967 3.720010 2.447258 8.569915 5.473060 7.510095 6.216119 8.574120 9.860560 9.823564 10.975863 10.938377 0.000000 11.403474 2.644352 3.549650 4.635911 2.123913 4.750087 1.107437 2.163655 6.922593 3.195778 5.592240 4.419404 7.354402 8.056649 8.742337 9.348907 9.630372 3.965757 0.000000 11.021556 3.386303 2.345229 4.896424 2.073847 5.661856 1.104574 2.167835 6.389168 2.529761 4.944001 4.005347 7.098185 7.345524 8.502948 8.715755 9.205456 4.581403 1.791658 0.000000 12.719413 2.126027 4.696963 2.693851 3.444138 3.956422 2.189338 1.104606 8.247727 4.500880 6.908041 5.756943 8.681911 9.354721 10.061752 10.655526 10.951514 2.695792 2.510330 2.533844 0.000000 11.334861 2.124513 3.943863 2.739541 2.751624 3.982537 2.195014 1.103734 6.983021 3.593921 5.731125 4.640999 7.392275 8.080016 8.732921 9.330069 9.598420 2.725078 3.099828 2.549562 1.799025 0.000000 9.258548 2.603473 3.242885 4.750363 1.021380 4.345390 2.138692 2.762257 5.023606 2.100959 3.934399 2.571981 5.156273 6.341140 6.509705 7.493960 7.543567 3.864319 2.569028 2.989037 3.795049 3.051460 0.000000 6.659117 6.738526 2.478900 8.419952 3.975607 8.638596 5.045669 6.090303 2.197408 2.603333 1.100166 2.088975 3.505272 2.661363 4.666212 4.070409 4.868644 7.918306 5.696835 4.776092 6.952509 5.851311 4.465313 0.000000 6.963987 4.791489 3.387482 6.700149 2.603536 6.225065 4.068994 4.834932 2.855496 2.229150 2.158310 1.098622 2.861742 4.252569 4.229906 5.282624 5.250003 5.887970 4.580230 4.523759 5.901362 4.777289 2.296472 3.091581 0.000000 4.951345 6.795279 5.238368 8.564842 4.826746 7.852897 6.292116 6.986880 2.190998 4.281267 2.798977 2.823407 1.095137 3.442955 2.158150 3.927570 3.414910 7.735843 6.762048 6.710891 8.073237 6.828748 4.425701 3.880956 2.223279 0.000000 4.961667 8.976204 4.832174 10.593720 6.273112 10.718542 7.419720 8.412864 2.180977 4.943493 2.683835 4.049197 3.438237 1.096159 3.920821 2.167368 3.415368 10.092920 8.048944 7.153921 9.302460 8.085168 6.610950 2.386207 4.741380 4.353998 0.000000 2.917576 9.200561 7.495601 10.852975 7.316106 10.028041 8.781688 9.446952 3.462765 6.676769 4.726800 5.186861 2.181021 3.918346 1.093748 3.448595 2.177572 10.038795 9.241126 9.159091 10.540467 9.220704 6.904879 5.640413 4.713407 2.493528 5.014488 0.000000 2.926541 10.918951 7.230566 12.524196 8.351278 12.406833 9.632347 10.555121 3.466555 7.130711 4.671200 5.953607 3.926035 2.183702 3.451068 1.093517 2.177633 11.957320 10.230730 9.500277 11.519342 10.196013 8.481483 4.751880 6.312585 5.021008 2.506404 4.347274 0.000000 12.246557 2.414350 7.013778 3.244895 4.721914 1.016725 4.638914 3.901351 8.636982 6.031531 7.782984 6.437847 8.343791 10.029871 9.480350 11.007374 10.740790 2.090494 4.574760 5.700985 4.344562 4.370421 4.001944 8.408851 5.808583 7.356091 10.445698 9.501515 12.058702 0.000000 13.421975 3.224097 8.060163 2.608118 5.914139 1.016044 5.634059 4.490611 9.852671 7.188919 8.982340 7.675516 9.590872 11.208105 10.703577 12.187420 11.938622 2.065295 5.720267 6.577829 4.689220 4.725021 5.321188 9.548700 7.113153 8.634919 11.587523 10.717693 13.218283 1.766103 0.000000 C12H13ClN2O3 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 0 255.59299999999985 AuxInfo=1/0/N:13,14,11,15,16,12,7,8,9,17,10,18,1,6,5,3,4,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:31ClOO1O1NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s2s7;;s3s5;s9;s10s11;s9;s9;s13;s14;s1s15s16;s2s4s6;s7;s7;s8;s8;s5;s11;s12;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8302782 0.0915988 0.0842448 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= 9591 NPrTT= 48621 LenC2= 7506 LenP2D= 23874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.65D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1258.86312856269 -1257.92964521561 0.933483347081 -1258.68787645693 -0.758231241320 -1259.10667830397 -0.418801847044 -1259.20981767107 -0.103139367097 -1259.23345678805 -0.023639116979 -1259.24531762830 -0.011860840251 -1259.24803609133 -0.002718463030 -1259.24819371765 -0.000157626320 -1259.24822651865 -0.000032801002 -1259.24823442858 -0.000007909925 -1259.24827260109 -0.000038172515 -1259.24827043624 0.000002164853 -1259.24827317147 -0.000002735232 -1259.24827315410 0.000000017368 -1259.24827322368 -0.000000069578 -1259.24827323757 -0.000000013885 -1259.24827323778 -0.000000000218 -1259.24827323786 -0.000000000073 -1259.24827323786 -0.000000000003 -1259.24827324 20 1.254163574459e+03 -5.422484454497e+03 1.677543727841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604976. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 7.82D+02 2.36D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 1.72D+02 2.59D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 8.16D-01 1.66D-01. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 8.80D-04 4.30D-03. 73 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 1.56D-07 3.55D-05. 12 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 2.25D-11 4.46D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 3.45D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 460 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.115 -19.891 162.503 11.581 18.256 90.606 520.239 -33.593 317.389 28.154 58.596 160.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1616.500S Fri May 5 15:15:24 2017 -100.71162 -18.80926 -18.75361 -18.72916 -14.03778 -14.03081 -10.05795 -10.00306 -9.97970 -9.96374 -9.94344 -9.93811 -9.93337 -9.93179 -9.93130 -9.92957 -9.92624 -9.92115 -9.19063 -7.01635 -7.00276 -7.00226 -1.01390 -0.94267 -0.93376 -0.85109 -0.84371 -0.82143 -0.77881 -0.73318 -0.70669 -0.70274 -0.67254 -0.61488 -0.58368 -0.57419 -0.55359 -0.53898 -0.52234 -0.51461 -0.47724 -0.47624 -0.46648 -0.44832 -0.43127 -0.42897 -0.41661 -0.40477 -0.39959 -0.39206 -0.38474 -0.37265 -0.36659 -0.36009 -0.35344 -0.34634 -0.33872 -0.33178 -0.32121 -0.31967 -0.31127 -0.27676 -0.26373 -0.25921 -0.25133 -0.24641 -0.23649 -0.21909 -0.21350 -0.20594 -0.10048 -0.06090 -0.02623 -0.02207 -0.01480 0.02503 0.03608 0.05626 0.06959 0.08358 0.08851 0.09057 0.10029 0.10680 0.11348 0.11816 0.13233 0.13793 0.14818 0.15401 0.15594 0.16354 0.17526 0.18134 0.18834 0.20079 0.21141 0.22023 0.23565 0.24132 0.24775 0.24995 0.25441 0.25661 0.27268 0.28444 0.29003 0.29418 0.30454 0.30696 0.31993 0.32069 0.33073 0.33432 0.34133 0.34321 0.34569 0.35775 0.36104 0.36919 0.37807 0.39213 0.39672 0.40345 0.40551 0.41282 0.41566 0.41907 0.43378 0.43713 0.45414 0.46546 0.47552 0.47931 0.48913 0.49659 0.50474 0.52030 0.53481 0.55167 0.57677 0.58306 0.59752 0.61531 0.62019 0.63876 0.67671 0.68028 0.68931 0.69361 0.70980 0.71369 0.74096 0.76143 0.77894 0.78935 0.79814 0.81277 0.82919 0.83404 0.84627 0.87025 0.87761 0.89867 0.90868 0.91282 0.92013 0.93684 0.95651 0.96767 0.97525 1.00674 1.02941 1.05146 1.07587 1.09125 1.10413 1.12329 1.13325 1.15705 1.16940 1.22484 1.25247 1.29511 1.31526 1.33348 1.41330 1.43165 1.45911 1.63248 1.68778 1.69866 5.86629 5.89793 5.90108 8.79876 22.24862 22.33138 22.43696 22.48389 22.49257 22.54912 22.56821 22.60285 22.63846 22.68525 22.73426 22.76292 31.42647 31.48766 41.49297 41.51848 41.56036 217.70048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.048752 -0.320398 -0.289958 -0.273670 -0.386146 -0.617064 -0.381041 -0.246437 0.500535 0.244598 -0.243569 -0.375609 -0.362686 -0.379435 -0.217502 -0.221700 -0.107489 0.307505 0.231904 0.259741 0.234282 0.245817 0.306574 0.270506 0.205099 0.229323 0.244658 0.255895 0.258907 0.332153 0.343956 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 Cl O O O N N C C C C C C C C C C C C -0.048752 -0.320398 -0.289958 -0.273670 -0.079571 0.059045 0.110603 0.233662 0.500535 0.244598 0.026937 -0.170510 -0.133362 -0.134777 0.038394 0.037208 -0.107489 0.307505 0.00000 -3.84453993e-01 -1.50435771e+00 -1.18621395e+00 3.10114857e+02 -1.98909288e+01 1.62502610e+02 1.15810962e+01 1.82555957e+01 9.06064412e+01 -4.0833 -0.8832 -0.0022 -0.0014 -0.0007 5.5059 13.5579 19.4898 29.7392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9480 19.1091 29.7275 35.9371 58.8968 66.6010 73.4661 134.9760 165.4782 177.5023 180.7710 190.2939 232.4810 243.9418 297.3688 341.9006 352.4834 410.3248 412.8591 431.5706 473.4004 496.0754 500.1306 511.4872 513.9741 585.1610 616.6888 626.8267 632.9769 677.1811 704.2299 711.3046 725.9992 772.1616 824.8708 826.8712 830.3278 881.8071 885.0131 941.6567 954.3551 967.0293 980.6291 998.3824 1012.9197 1036.7771 1057.7594 1073.7254 1086.7546 1108.9756 1111.3764 1187.3640 1193.1497 1207.0431 1216.9417 1251.3618 1289.8900 1293.8841 1306.5154 1323.9415 1358.4183 1374.2954 1377.5647 1404.2339 1458.7762 1469.8961 1478.3632 1484.7991 1574.0889 1582.6702 1590.2641 1599.3944 1656.4606 1692.8161 2993.0889 3019.4646 3071.8687 3092.7091 3099.2321 3107.0132 3137.1520 3143.2659 3170.5956 3174.6575 3556.8236 3559.2667 3715.9783 7.9096 4.4431 6.8783 5.6918 4.7974 6.2841 6.3120 5.2052 6.6476 4.9402 4.7669 2.8298 5.4580 9.0518 3.3122 3.7998 3.5416 2.8515 7.0105 3.0067 3.0943 2.7673 1.2271 1.1009 2.7255 1.3007 4.7773 6.9650 6.2393 3.8940 10.5785 3.9155 3.6993 3.0809 1.2973 4.2869 1.5489 1.9154 2.6314 3.2861 1.3481 1.3709 4.2181 4.0382 1.2063 3.3382 2.1322 2.8521 2.1157 1.4925 2.5405 1.1346 1.6023 1.1647 1.7260 1.2528 1.7745 1.9934 1.6341 1.4208 1.4763 2.3104 2.5313 3.3799 1.1176 1.0832 2.1457 2.1550 7.1184 7.1588 1.2110 6.1268 5.6519 7.6060 1.0647 1.0579 1.0969 1.1089 1.0930 1.0876 1.0901 1.0885 1.0960 1.0964 1.0772 1.0447 1.1058 0.0008 0.0010 0.0036 0.0043 0.0098 0.0164 0.0201 0.0559 0.1072 0.0917 0.0918 0.0604 0.1738 0.3174 0.1726 0.2617 0.2593 0.2829 0.7040 0.3299 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