Gaussian 09 GINC-KIMIK2029 CBGUSER 000247637 EM64L-G09RevD.01 25-Jan-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 284.1887999999998 0 1 AuxInfo=1/0/N:14,15,22,20,21,18,19,17,16,9,10,11,13,12,8,5,6,7,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,21.1,22.1/rA:36O1O1NNNN2NN2C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s3s6s9;s1s4s9;s2s3s4;s5s6s7;s3;s4;;s8s16;s16;s16;s18;s19;s20s21;s5;s14;s14;s14;s15;s15;s15;s7;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21616.inp" -scrdir="/scratch/" chk=000247637.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 000247637 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 8 9 9 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 11 12 10 12 14 11 12 15 9 13 23 10 13 8 13 30 17 10 11 24 25 26 27 28 29 17 18 19 31 20 32 21 33 22 34 22 35 36 1.2146 1.2158 1.389 1.4344 1.4831 1.4424 1.4255 1.4894 1.4133 1.4098 1.0042 1.3958 1.3798 1.3697 1.4054 1.0239 1.3065 1.4177 1.4403 1.1069 1.105 1.105 1.1068 1.1037 1.1037 1.477 1.4073 1.4051 1.1002 1.396 1.0881 1.3971 1.0937 1.3994 1.089 1.3981 1.0895 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 11 11 12 9 9 13 10 8 8 13 7 5 5 10 3 3 6 1 1 4 2 2 3 5 5 6 3 3 3 24 24 25 4 4 4 27 27 28 17 17 18 8 8 16 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 14 14 12 15 15 13 23 23 13 13 30 30 17 10 11 11 6 9 9 4 9 9 3 4 4 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 18 19 19 16 31 31 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 119.7038 120.3802 119.916 126.3192 118.257 115.4238 105.8663 123.6362 130.4975 104.5356 117.8099 123.2949 118.8952 118.4734 106.2372 129.386 124.3768 128.2013 120.6911 111.1076 120.2837 128.1106 111.6057 120.3164 122.3802 117.3034 112.2532 119.6161 128.1307 110.1266 110.197 110.1987 109.0237 109.0229 108.2304 109.8845 110.3974 110.3974 108.8973 108.8968 108.3237 118.376 121.9604 119.6635 118.7557 126.0712 115.1731 119.9631 120.3972 119.6398 119.961 119.8797 120.1593 120.2406 119.8404 119.9189 120.274 119.7034 120.0226 119.8978 120.0193 120.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12 13 13 23 23 9 9 23 23 13 13 10 10 13 30 8 8 30 30 7 7 5 5 11 11 5 5 10 10 18 18 19 19 17 17 19 19 17 17 18 18 16 16 32 32 16 16 33 33 18 18 34 34 19 19 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 10 10 13 13 8 8 13 13 13 13 17 17 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 6 9 2 4 2 4 24 25 26 24 25 26 1 9 1 9 2 3 2 3 27 28 29 27 28 29 10 11 10 11 6 7 6 7 3 9 5 7 17 17 5 6 5 6 16 31 3 6 3 6 1 4 1 4 8 31 8 31 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 36 179.9965 -0.001 -0.0114 179.9911 179.9964 0.0032 0.0043 -179.9889 179.9526 59.6399 -59.7347 -0.0553 -120.368 120.2574 -179.9927 -0.0028 0.0079 179.9979 -179.9943 -0.0012 0.0051 179.9981 -0.0137 -120.1421 120.114 179.9869 59.8585 -59.8854 -0.0007 -180.0 -179.9947 0.006 0.0021 -179.9931 179.9955 0.0003 -179.9956 0.0021 -0.0026 179.9922 179.9861 0.0288 -179.9646 0.041 -0.0054 -179.9998 179.9934 -0.0051 179.997 -0.0008 -0.0037 179.9985 -0.0067 -179.9956 179.9942 0.0053 179.9981 -0.0032 -0.002 179.9966 -179.9996 0.0003 0.0006 -179.9995 179.9997 -0.0007 -0.0004 179.9991 -0.0002 180.0 179.9998 0.0 0.0 -179.9998 -179.9995 0.0006 -0.0002 179.9999 179.9996 -0.0003 0.0003 -179.9998 -179.9998 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10123 LenP2D= 32039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.29D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00510 0.00593 0.00992 0.01070 0.01155 0.01244 0.01297 0.01377 0.01481 0.01540 0.01618 0.01621 0.01647 0.01656 0.01696 0.01700 0.01721 0.01733 0.01752 0.01819 0.02020 0.02064 0.02077 0.02102 0.02105 0.02114 0.02121 0.02123 0.02929 0.07288 0.07384 0.07561 0.07595 0.14370 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16041 0.16165 0.20747 0.22000 0.22002 0.22040 0.22581 0.23518 0.23879 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25101 0.26670 0.29720 0.32870 0.32948 0.33131 0.33134 0.33278 0.33286 0.33492 0.33728 0.34352 0.34384 0.34498 0.34879 0.34940 0.34980 0.35044 0.35697 0.37370 0.38436 0.39716 0.40935 0.41281 0.41614 0.41672 0.43559 0.43741 0.44529 0.44908 0.45413 0.45681 0.45844 0.46543 0.46837 0.47264 0.48265 0.53261 0.67822 0.78164 0.97527 RFO step: Lambda=-6.53236859D-06. 1 2 3 0.00181357 0.00000220 0.00000000 0.00000075 0.00000008 0.00000008 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.40380 2.38968 2.61447 2.68380 2.78791 2.73333 2.68869 2.79752 2.66030 2.63173 1.92654 2.62734 2.56761 2.60565 2.61812 1.94850 2.49247 2.64654 2.70391 2.07791 2.08391 2.08392 2.07886 2.08316 2.08316 2.77130 2.68860 2.69356 2.09840 2.66660 2.07452 2.65946 2.06873 2.67227 2.07033 2.67994 2.07064 2.07045 2.08669 2.10643 2.09007 2.21660 2.05214 2.01444 1.85842 2.16516 2.25960 1.80850 2.10160 2.11167 2.06991 2.04997 1.82916 2.28091 2.17311 2.20131 2.12054 1.96134 2.13793 2.21288 1.93237 2.12807 2.11804 2.03707 1.96735 2.11016 2.20567 1.87649 1.92090 1.92095 1.92547 1.92539 1.89483 1.87163 1.92255 1.92256 1.92956 1.92954 1.88835 2.08128 2.12336 2.07854 2.11402 2.12979 2.03937 2.10371 2.08756 2.09192 2.09688 2.07021 2.11610 2.09518 2.09256 2.09545 2.10235 2.08959 2.09124 2.08970 2.09654 2.09695 -3.14156 0.00006 -0.00004 3.14158 -3.14153 -0.00010 0.00014 3.14157 3.14097 1.04320 -1.04452 -0.00070 -2.09847 2.09699 3.14148 -0.00001 -0.00009 -3.14158 3.14150 0.00007 -0.00011 -3.14154 -0.00015 -2.10088 2.10056 3.14146 1.04073 -1.04102 -0.00005 3.14158 3.14155 -0.00001 0.00002 -3.14156 -3.14158 0.00003 3.14157 -0.00005 0.00002 3.14159 -3.14157 0.00001 -3.14149 0.00013 0.00012 -3.14145 -3.14159 -0.00001 -3.14155 0.00006 0.00001 -3.14156 0.00004 3.14152 -3.14152 -0.00004 3.14156 -0.00002 -0.00003 3.14157 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00023 -0.00004 0.00034 -0.00014 0.00015 -0.00066 0.00011 -0.00007 -0.00020 0.00003 -0.00013 -0.00012 0.00052 -0.00035 0.00002 -0.00010 -0.00046 0.00011 0.00024 -0.00004 0.00003 0.00003 -0.00004 0.00000 -0.00001 0.00006 -0.00008 0.00003 -0.00006 0.00001 -0.00008 -0.00005 0.00000 -0.00010 -0.00004 0.00001 -0.00004 -0.00005 0.00018 -0.00023 0.00005 -0.00013 0.00018 -0.00005 0.00005 -0.00007 0.00002 -0.00003 -0.00044 0.00028 0.00016 -0.00099 0.00011 0.00002 -0.00013 0.00030 -0.00030 -0.00001 0.00012 -0.00047 0.00034 -0.00014 0.00011 0.00004 -0.00012 -0.00011 0.00024 0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00005 -0.00005 -0.00006 -0.00006 0.00006 0.00005 0.00005 -0.00003 0.00002 0.00001 -0.00032 0.00027 0.00004 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00014 -0.00012 -0.00001 0.00013 -0.00003 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0.00011 0.00028 -0.00002 0.00026 -0.00004 0.00033 -0.00015 0.00035 -0.00014 0.00005 -0.00011 0.00020 0.00004 -0.00012 0.00018 0.00011 0.00009 0.00004 0.00002 -0.00003 -0.00006 0.00004 0.00001 0.00008 0.00013 -0.00006 -0.00003 0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00001 -0.00010 -0.00016 -0.00008 -0.00014 -0.00015 0.00017 -0.00017 0.00014 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.40403 2.39004 2.61521 2.68311 2.78838 2.73133 2.68869 2.79730 2.65967 2.63190 1.92621 2.62707 2.56876 2.60529 2.61808 1.94826 2.49211 2.64689 2.70440 2.07780 2.08399 2.08400 2.07868 2.08315 2.08316 2.77128 2.68841 2.69374 2.09823 2.66657 2.07425 2.65922 2.06872 2.67194 2.07019 2.67993 2.07049 2.07029 2.08745 2.10546 2.09028 2.21567 2.05316 2.01436 1.85867 2.16469 2.25982 1.80831 2.09989 2.11269 2.07060 2.04651 1.82925 2.28138 2.17256 2.20229 2.11940 1.96149 2.13848 2.21085 1.93386 2.12759 2.11816 2.03743 1.96705 2.10979 2.20634 1.87645 1.92052 1.92058 1.92567 1.92560 1.89519 1.87116 1.92201 1.92203 1.93018 1.93015 1.88865 2.08132 2.12337 2.07850 2.11298 2.13069 2.03952 2.10365 2.08770 2.09184 2.09691 2.07017 2.11610 2.09530 2.09243 2.09546 2.10232 2.08984 2.09103 2.08970 2.09663 2.09685 3.14158 -0.00005 -0.00006 3.14150 3.14138 0.00012 -0.00017 -3.14144 3.14102 1.04325 -1.04445 -0.00061 -2.09838 2.09711 -3.14143 -0.00003 0.00017 3.14157 -3.14135 -0.00008 0.00024 3.14150 -0.00010 -2.10098 2.10075 3.14150 1.04062 -1.04083 0.00006 -3.14152 3.14159 0.00001 -0.00001 3.14157 -3.14154 0.00005 -3.14154 0.00008 -0.00004 3.14156 -3.14156 -0.00001 -3.14149 0.00009 0.00013 -3.14147 3.14159 0.00000 3.14153 -0.00009 -0.00007 3.14149 -0.00011 -3.14150 3.14150 0.00010 3.14158 -0.00002 -0.00002 3.14157 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000986 0.000143 0.006481 0.001814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.916434e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 11 12 10 12 14 11 12 15 9 13 23 10 13 8 13 30 17 10 11 24 25 26 27 28 29 17 18 19 31 20 32 21 33 22 34 22 35 36 1.272 1.2646 1.3835 1.4202 1.4753 1.4464 1.4228 1.4804 1.4078 1.3927 1.0195 1.3903 1.3587 1.3788 1.3855 1.0311 1.319 1.4005 1.4308 1.0996 1.1028 1.1028 1.1001 1.1024 1.1024 1.4665 1.4227 1.4254 1.1104 1.4111 1.0978 1.4073 1.0947 1.4141 1.0956 1.4182 1.0957 1.0956 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 10 12 11 11 12 9 9 13 10 8 8 13 7 5 5 10 3 3 6 1 1 4 2 2 3 5 5 6 3 3 3 24 24 25 4 4 4 27 27 28 17 17 18 8 8 16 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 14 14 12 15 15 13 23 23 13 13 30 30 17 10 11 11 6 9 9 4 9 9 3 4 4 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 18 19 19 16 31 31 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 119.5583 120.6894 119.7523 127.0017 117.5791 115.4191 106.4796 124.0547 129.4657 103.6195 120.4128 120.99 118.5972 117.4549 104.8034 130.6865 124.5101 126.1258 121.4977 112.3765 122.4946 126.7889 110.7166 121.9296 121.3547 116.7156 112.721 120.9035 126.3755 107.5147 110.0594 110.0626 110.3212 110.3165 108.566 107.2365 110.1539 110.1546 110.5558 110.5545 108.1946 119.2485 121.6597 119.0918 121.1247 122.0277 116.8475 120.5337 119.6083 119.858 120.1426 118.614 121.2434 120.0448 119.895 120.0602 120.4561 119.7249 119.8191 119.7309 120.1227 120.1464 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12 13 13 23 23 9 9 23 23 13 13 10 10 13 30 8 8 30 30 7 7 5 5 11 11 5 5 10 10 18 18 19 19 17 17 19 19 17 17 18 18 16 16 32 32 16 16 33 33 18 18 34 34 19 19 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 10 10 13 13 8 8 13 13 13 13 17 17 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 9 6 9 2 4 2 4 24 25 26 24 25 26 1 9 1 9 2 3 2 3 27 28 29 27 28 29 10 11 10 11 6 7 6 7 3 9 5 7 17 17 5 6 5 6 16 31 3 6 3 6 1 4 1 4 8 31 8 31 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 180.002 0.0036 -0.0026 179.999 180.0037 -0.0057 0.0083 -180.0011 179.9643 59.7712 -59.8464 -0.0403 -120.2334 120.1489 -180.0065 -0.0003 -0.0053 180.0009 -180.0051 0.0042 -0.0063 180.003 -0.0086 -120.3714 120.353 179.9925 59.6297 -59.6459 -0.0027 -180.0009 179.9974 -0.0008 0.001 180.0021 -179.9991 0.002 -180.0015 -0.003 0.0012 180.0 -179.9985 0.0004 -179.9939 0.0074 0.0072 -179.9915 180.0001 -0.0004 180.0023 0.0036 0.0006 180.002 0.0023 -180.0043 180.0044 -0.0022 179.9983 -0.0013 -0.002 179.9984 179.9997 -0.0002 0.0 -180.0 -179.9997 0.0002 0.0 179.9999 0.0 180.0 179.9999 0.0 0.0 179.9999 -179.9999 0.0 0.0 -179.9999 -180.0 0.0001 0.0 180.0 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1887999999998 AuxInfo=1/0/N:14,15,22,20,21,18,19,17,16,9,10,11,13,12,8,5,6,7,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,21.1,22.1/rA:36O1O1NNNN2NN2C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s3s6s9;s1s4s9;s2s3s4;s5s6s7;s3;s4;;s8s16;s16;s16;s18;s19;s20s21;s5;s14;s14;s14;s15;s15;s15;s7;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.623638 0.000000 4.152531 2.301349 0.000000 2.307030 2.316627 2.442401 0.000000 3.089753 5.421916 3.587368 3.761377 0.000000 4.708741 4.796926 2.505031 4.159496 2.316197 0.000000 5.519562 7.121561 4.905311 5.941314 2.433268 2.504748 0.000000 6.743912 7.695587 5.399570 6.861613 3.667810 2.899116 1.369672 0.000000 2.389340 4.039282 2.439115 2.384268 1.413336 2.320186 3.586988 4.619426 0.000000 3.668958 3.546424 1.388962 2.777152 2.264502 1.395757 3.575442 4.231219 1.417716 0.000000 1.214563 3.658114 2.939902 1.442355 2.579800 3.698228 4.948421 6.043654 1.440300 2.527899 0.000000 3.637817 1.215834 1.434353 1.425527 4.209069 3.777169 5.990477 6.661721 2.823448 2.441511 2.558930 0.000000 4.400045 5.732961 3.557611 4.562095 1.409779 1.379835 1.405377 2.376379 2.252657 2.195181 3.668235 4.589640 0.000000 5.635539 2.797702 1.483091 3.809296 4.744244 3.007735 5.504978 5.646165 3.799681 2.492461 4.422966 2.525629 4.329086 0.000000 2.772455 2.734644 3.778464 1.489372 5.068721 5.648865 7.354676 8.326740 3.768077 4.265084 2.516475 2.464412 5.998930 4.989858 0.000000 9.134243 9.816534 7.522869 9.201232 6.049578 5.106741 3.656953 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7.104090 4.828162 5.892309 2.416787 2.449174 0.000000 6.776628 7.702769 5.356452 6.839031 3.676489 2.890850 1.378848 0.000000 2.417723 4.080376 2.429020 2.367205 1.407769 2.318814 3.565503 4.632265 0.000000 3.692896 3.586722 1.383516 2.743173 2.225008 1.390330 3.517628 4.219136 1.400488 0.000000 1.272038 3.702096 2.933973 1.446416 2.579817 3.685733 4.926810 6.050076 1.430845 2.505850 0.000000 3.714434 1.264564 1.420208 1.422796 4.188032 3.740855 5.924082 6.622531 2.816124 2.422744 2.567797 0.000000 4.411600 5.742654 3.510595 4.525572 1.392653 1.358721 1.385450 2.398918 2.243569 2.160738 3.652692 4.547181 0.000000 5.680599 2.828754 1.475300 3.782381 4.692228 2.959756 5.397728 5.567043 3.780477 2.484777 4.409172 2.504601 4.263706 0.000000 2.825309 2.728377 3.749897 1.480385 5.049266 5.604951 7.302586 8.298158 3.739510 4.222486 2.503267 2.454400 5.955529 4.958957 0.000000 9.180110 9.908956 7.570054 9.233682 6.070123 5.179343 3.674785 2.426923 7.058063 6.556508 8.476998 8.908658 4.825415 7.495064 10.702032 0.000000 7.827434 9.020188 6.674714 8.089245 4.722780 4.206573 2.306046 1.318959 5.821119 5.517584 7.211897 7.930036 3.580680 6.857400 9.532620 1.466509 0.000000 10.312532 11.306659 8.962440 10.540407 7.212787 6.542870 4.797103 3.701909 8.303250 7.904279 9.701480 10.282405 6.059789 8.917289 11.996298 1.422746 2.492739 0.000000 9.549787 9.575283 7.302469 9.241677 6.501629 5.118138 4.275917 2.897642 7.261737 6.500282 8.690721 8.702989 5.142122 6.955214 10.721877 1.425369 2.525198 2.455177 0.000000 11.609757 12.271904 9.952362 11.688157 8.499812 7.609990 6.087122 4.885503 9.517702 8.995137 10.934449 11.317043 7.281835 9.738022 13.159011 2.460766 3.792448 1.411104 2.832841 0.000000 10.934814 10.697789 8.487485 10.530305 7.901696 6.424246 5.680882 4.303508 8.621473 7.788500 10.045978 9.903230 6.534552 7.980725 12.007100 2.454964 3.807632 2.823940 1.407327 2.449488 0.000000 11.895990 12.000070 9.746215 11.688258 8.805534 7.563691 6.460850 5.130391 9.662869 8.948984 11.093705 11.151068 7.488946 9.326694 13.168642 2.841936 4.308191 2.447257 2.452557 1.414107 1.418165 0.000000 3.023754 6.218943 4.488613 4.278430 1.019481 3.277873 2.781373 4.149367 2.151401 3.208308 2.921362 4.957734 2.187167 5.689434 5.414788 6.425241 4.997232 7.433723 7.043103 8.782544 8.450285 9.235596 0.000000 6.103897 2.310033 2.088541 3.933310 5.587783 4.028177 6.475129 6.666222 4.517548 3.364835 4.863745 2.517762 5.298337 1.099583 4.846960 8.562767 7.954398 9.985507 7.963313 10.768038 8.925807 10.295949 6.553100 0.000000 6.145972 3.586158 2.123349 4.410669 4.849122 2.939100 5.247363 5.269653 4.117779 2.792751 4.893710 3.228697 4.246343 1.102756 5.624058 7.060584 6.516961 8.473309 6.456950 9.240678 7.435961 8.786509 5.850339 1.807585 0.000000 6.145994 3.585397 2.123395 4.410383 4.849777 2.940160 5.248451 5.270854 4.118172 2.793305 4.893766 3.228235 4.247294 1.102764 5.623556 7.061824 6.518187 8.474546 6.458162 9.241897 7.437119 8.787685 5.850943 1.807540 1.790685 0.000000 2.273731 3.806446 4.508744 2.089704 5.037742 6.023578 7.411396 8.528948 3.897073 4.697150 2.486798 3.361239 6.135148 5.834567 1.100087 10.955086 9.698695 12.188047 11.112556 13.414448 12.443328 13.535970 5.194930 5.840120 6.455516 6.455175 0.000000 3.583877 2.696193 4.070067 2.128676 5.689366 6.073419 7.871835 8.811065 4.367402 4.702664 3.233632 2.735506 6.518900 5.125584 1.102359 11.186835 10.060604 12.499546 11.142413 13.630272 12.396325 13.587688 6.093947 4.874866 5.666522 5.941376 1.810244 0.000000 3.583643 2.696502 4.070190 2.128687 5.689239 6.073438 7.871754 8.811001 4.367332 4.702686 3.233528 2.735637 6.518835 5.125758 1.102361 11.186777 10.060533 12.499475 11.142381 13.630211 12.396301 13.587649 6.093758 4.875345 5.942051 5.665920 1.810232 1.785853 0.000000 5.557016 7.783890 5.592277 6.325125 2.610361 3.347439 1.031103 2.104392 3.958109 4.227575 5.186894 6.558966 2.085710 6.305406 7.658070 3.999487 2.534104 4.887494 4.868911 6.261446 6.241675 6.841365 2.575358 7.361787 6.190118 6.191169 7.621492 8.268657 8.268559 0.000000 7.864787 9.615183 7.299098 8.445009 4.845972 4.838880 2.559170 2.127475 6.100498 6.041755 7.417539 8.461474 3.943064 7.655107 9.839358 2.203309 1.110426 2.674916 3.497845 4.083665 4.657634 4.897457 4.890568 8.754172 7.362620 7.363822 9.883672 10.408407 10.408320 2.315888 0.000000 10.271682 11.719542 9.372690 10.746248 7.230311 6.907137 4.869772 4.016833 8.435075 8.214896 9.786393 10.630264 6.220788 9.485295 12.169980 2.184648 2.701296 1.097788 3.450471 2.176876 3.921728 3.441134 7.299589 10.573594 9.083692 9.084925 12.263849 12.709659 12.709571 4.725596 2.409824 0.000000 8.851970 8.548960 6.311409 8.349048 5.896748 4.256455 3.895037 2.571041 6.496037 5.609472 7.910005 7.724138 4.506067 5.887409 9.824433 2.173629 2.734499 3.440321 1.094726 3.927425 2.185674 3.452007 6.558443 6.881921 5.390848 5.392053 10.280033 10.217552 10.217535 4.671419 3.830803 4.345540 0.000000 12.487570 13.329814 11.001502 12.677292 9.388158 8.630094 6.972196 5.844025 10.465391 10.008154 11.869660 12.353721 8.222254 10.821128 14.140905 3.451658 4.666895 2.175441 3.928412 1.095571 3.443790 2.179919 9.595628 11.856259 10.324361 10.325580 14.355416 14.625892 14.625822 7.035517 4.763818 2.503686 5.022981 0.000000 11.359591 10.657658 8.552989 10.730580 8.414479 6.707956 6.338881 4.969892 8.986144 8.017756 10.387430 9.972081 7.024374 7.866417 12.190905 3.446776 4.692369 3.919673 2.170349 3.441660 1.095735 2.181113 9.055356 8.730804 7.294961 7.296043 12.713161 12.530787 12.530783 7.008698 5.624956 5.017461 2.518486 4.348627 0.000000 12.956995 12.882107 10.668101 12.677019 9.875774 8.557080 7.545823 6.205425 10.698752 9.933954 12.128980 12.082116 8.546055 10.156490 14.156378 3.937567 5.403808 3.440445 3.443819 2.180641 2.184551 1.095633 10.323448 11.085667 9.593572 9.594712 14.556252 14.554864 14.554830 7.936977 5.973159 4.346198 4.358247 2.512735 2.513274 0.000000 0.8141813 0.0969337 0.0867167 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 230 230 230 230 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 12880 NPrTT= 66934 LenC2= 10099 LenP2D= 31931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.01D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1019.10661315099 -1018.70946746668 0.397145684307 -1019.43871036404 -0.729242897359 -1019.51299169650 -0.074281332467 -1019.53768178674 -0.024690090236 -1019.54904624479 -0.011364458048 -1019.54999896851 -0.000952723717 -1019.55009429158 -0.000095323077 -1019.55010876881 -0.000014477231 -1019.55011111078 -0.000002341967 -1019.55021385426 -0.000102743482 -1019.55021307972 0.000000774542 -1019.55021425996 -0.000001180241 -1019.55021428669 -0.000000026727 -1019.55021432162 -0.000000034929 -1019.55021432384 -0.000000002226 -1019.55021432395 -0.000000000109 -1019.55021432396 -0.000000000009 -1019.55021432396 0.000000000001 -1019.55021432 19 1.015291814122e+03 -5.631832415618e+03 1.969943985107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95210594e+00 -1.25191674e+00 1.45598170e-04 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 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028316963 -0.076962913 0.000028327 -0.044753429 0.051101836 -0.000011828 0.005356154 -0.001796387 -0.000004369 0.000248646 0.007618078 -0.000002682 0.004595780 0.032074460 -0.000012297 0.006282620 -0.012230821 -0.000002636 -0.020449484 0.017658941 0.000019050 -0.004324196 -0.001686150 -0.000011959 0.000453548 0.008568815 0.000002575 -0.001632161 -0.022075053 0.000007020 0.027662938 0.062754365 -0.000039969 0.040550668 -0.042368943 0.000021967 -0.009797922 -0.002975043 0.000000050 -0.000108148 0.002210415 -0.000010216 -0.000884940 -0.001530474 -0.000001391 -0.013160478 -0.015717346 -0.000000857 0.016709439 0.011292538 0.000002275 0.002029151 -0.003905540 0.000000521 -0.008745561 0.011171558 -0.000000653 0.010188335 -0.004543506 0.000000448 -0.005769168 0.008696199 0.000000194 0.011363913 0.004715662 0.000002088 0.000557281 -0.013850423 0.000004064 0.000367912 -0.007132711 0.000007092 -0.000416680 -0.001427262 0.000646201 -0.000411743 -0.001420728 -0.000639045 0.006695762 0.003292489 -0.000000990 0.001329439 0.001195475 0.000597832 0.001326345 0.001196485 -0.000596265 0.001287897 -0.004558743 -0.000003662 -0.004495776 -0.006103541 -0.000001863 -0.000314632 -0.006289263 -0.000000462 -0.001361747 -0.002009344 0.000000091 0.004259906 -0.001783156 0.000000515 -0.000358757 0.004158234 0.000000087 0.004036051 0.002661796 0.000000747 0.076962913 0.014959923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1019.56346424001 -1019.56347068776 -0.000006447752 -1019.56342912771 0.000041560053 -1019.56351516186 -0.000086034159 -1019.56351685711 -0.000001695250 -1019.56351708430 -0.000000227186 -1019.56351711949 -0.000000035189 -1019.56351712321 -0.000000003717 -1019.56351712356 -0.000000000357 -1019.56351712360 -0.000000000042 -1019.56351712360 0.000000000005 -1019.56351712 11 1.014902568102e+03 -5.621825442685e+03 1.965042201077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V -18.742059 -18.740793 -14.094775 -14.079771 -14.065298 -14.060501 -14.055229 -14.011160 -10.037670 -10.032650 -10.015968 -9.987631 -9.957272 -9.954802 -9.931790 -9.929156 -9.920436 -9.919408 -9.917864 -9.917371 -9.915744 -9.912654 -0.991739 -0.977684 -0.952962 -0.945700 -0.893070 -0.854983 -0.829328 -0.815576 -0.782960 -0.722172 -0.697867 -0.685082 -0.664408 -0.650312 -0.620477 -0.603200 -0.594848 -0.576353 -0.564214 -0.559123 -0.540137 -0.502027 -0.492154 -0.482922 -0.468361 -0.456778 -0.452937 -0.426692 -0.425481 -0.421885 -0.403916 -0.401260 -0.400410 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0.568539 0.582828 0.588898 0.596418 0.618703 0.624354 0.629811 0.639969 0.641918 0.655415 0.663365 0.696358 0.697999 0.708812 0.733255 0.746793 0.763091 0.769129 0.786656 0.790373 0.814555 0.820946 0.824549 0.860231 0.862540 0.882826 0.890118 0.892995 0.898609 0.904186 0.938886 0.944112 0.961075 0.973862 0.985994 1.006095 1.035093 1.042879 1.052300 1.063912 1.067886 1.087812 1.090468 1.117122 1.131156 1.137421 1.160135 1.162647 1.185195 1.193593 1.218218 1.250542 1.273607 1.299861 1.358160 1.421071 1.431053 1.445723 1.472725 1.509909 1.531198 1.679214 1.712289 22.274284 22.311511 22.393571 22.453012 22.499995 22.544251 22.555878 22.564251 22.584269 22.590720 22.648101 22.674298 22.696456 22.762675 31.408413 31.461157 31.481094 31.498138 31.514899 31.551646 41.553758 41.565053 29.117799 29.117566 22.045490 22.044732 22.044936 22.046635 22.045872 22.046618 15.959160 15.956597 15.956729 15.952881 15.953927 15.951676 15.955005 15.957079 15.955055 15.957036 15.955979 15.956315 15.955845 15.954709 1.897801 2.193021 2.155007 2.380801 2.195901 2.197397 2.102851 1.883121 1.589726 1.773836 1.663922 1.612645 1.731751 1.694506 1.760931 1.669910 1.700368 1.673770 1.615258 1.477997 1.622018 1.495181 1.636752 1.625751 1.228884 1.721174 1.137171 1.575826 1.256941 1.506999 1.740809 1.116558 1.466284 1.320455 1.194209 1.307693 1.901717 2.069381 1.464245 1.138247 1.372331 1.721484 1.276700 1.442231 1.370822 1.507080 1.493259 1.850040 1.541811 2.015981 1.142399 2.316511 2.046400 1.699370 2.436424 1.833982 1.697323 2.047741 1.386497 2.228472 1.669075 2.143372 1.419916 1.599528 1.966976 1.957444 2.255988 1.617093 1.601613 1.632483 1.251676 1.622669 1.734296 1.529142 1.258960 1.351503 1.643371 2.247836 1.479391 1.782471 1.693260 0.817720 0.942184 1.747110 1.584326 1.240373 1.465230 1.541647 1.736654 1.179167 1.108626 1.386086 1.319594 1.353181 1.762114 1.699906 1.670384 1.276168 1.387969 1.610945 2.301069 1.366966 1.369341 1.889083 1.306287 2.330652 1.968104 1.321127 2.121252 1.760996 2.373781 2.138068 2.032738 2.051884 1.437284 1.380725 2.172590 1.524703 2.177629 1.991694 1.461348 2.154343 2.023314 2.455583 1.521713 1.985593 1.989953 2.408487 2.931552 1.561910 2.210313 2.931466 1.823038 1.530004 2.742942 1.976465 1.878021 2.589602 3.375737 2.530217 2.337507 2.020124 2.626342 2.092166 2.367697 3.181142 2.225389 2.206026 2.168279 1.928723 2.142798 2.512459 2.300859 2.451518 2.715291 2.497257 2.627088 2.601225 2.721122 2.658721 2.623100 2.877142 2.527582 2.861357 2.940252 2.731105 2.851630 2.842856 2.909896 2.895679 2.843534 2.803001 2.865243 2.812509 2.693444 2.852070 2.716480 2.807522 2.963495 2.704755 2.730382 2.542758 2.539108 2.717160 2.598218 2.636929 2.879097 2.656528 2.800096 2.694341 2.854060 2.960157 2.730254 2.906672 2.913203 3.436095 3.907841 3.957394 4.068870 2.931347 4.244602 3.919355 5.190015 5.204830 57.412073 57.401618 57.403289 57.396539 57.410837 57.405809 57.393204 57.395789 57.402285 57.400465 57.389320 57.396616 57.395943 57.380203 80.090922 80.074158 80.073567 80.070894 80.048469 80.069383 105.844621 105.842944 1.014902568102D+03 PT1354.500S 2018-01-25T21:30:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.240880 -0.231658 -0.180126 -0.232855 -0.467936 -0.074099 -0.377088 0.063952 0.123597 0.133762 0.155001 0.212950 0.188660 -0.616370 -0.605286 0.443059 -0.405781 -0.389182 -0.368735 -0.228016 -0.222965 -0.238404 0.324135 0.269213 0.247016 0.246989 0.268413 0.248132 0.248128 0.282651 0.216171 0.225943 0.281530 0.231605 0.233672 0.234797 0.00000 -14.06050 -14.05523 -14.01116 -10.03767 -10.03265 -10.01597 -9.98763 -9.95727 -9.95480 -9.93179 -9.92916 -9.92044 -9.91941 -9.91786 -9.91737 -9.91574 -9.91265 -0.99174 -0.97768 -0.95296 -0.94570 -0.89307 -0.85498 -0.82933 -0.81558 -0.78296 -0.72217 -0.69787 -0.68508 -0.66441 -0.65031 -0.62048 -0.60320 -0.59485 -0.57635 -0.56421 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234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13252 0.85918 0.97194 0.86535 1.26070 1.05670 1.05672 0.41421 0.26261 0.39812 1.13251 0.85919 0.97178 0.85993 1.18510 1.12952 1.06807 0.34704 0.31310 0.40426 1.15913 0.83108 0.82219 0.70371 0.96051 0.97484 1.16738 0.04176 0.08325 0.41509 1.15926 0.83100 0.82690 0.71865 0.96916 0.95013 1.14519 0.12955 0.04875 0.44122 1.15910 0.83115 0.82493 0.73765 0.95909 1.00169 1.16896 0.13263 0.18417 0.45992 1.15976 0.83030 0.88526 0.75728 0.96445 1.02263 0.93695 0.04049 0.15504 0.31108 1.15908 0.83120 0.82628 0.71065 0.93373 0.95856 1.22276 0.11328 0.14644 0.46271 1.15989 0.83010 0.90191 0.77917 0.88168 1.10894 0.87442 -0.05849 0.20776 0.26435 1.17412 0.81410 0.74521 0.32547 0.87237 0.85447 0.93236 -0.09115 -0.02489 0.24382 1.17425 0.81406 0.76605 0.30799 0.86816 0.89211 0.84351 -0.04874 0.04661 0.20962 1.17447 0.81400 0.78364 0.21106 0.89533 0.83771 0.77790 0.12512 0.06653 0.17164 1.17443 0.81440 0.78602 0.15820 0.84634 0.85511 0.80273 0.09260 0.09052 0.16634 1.17430 0.81433 0.77821 0.16419 0.83226 0.86771 0.86065 -0.00272 0.16575 0.17554 1.17423 0.81436 0.73576 0.70915 0.95970 0.76991 0.96609 0.16577 0.10320 0.21572 1.17424 0.81434 0.73556 0.70133 0.73679 0.99165 0.96400 0.06688 0.19350 0.22116 1.17438 0.81401 0.76019 0.40321 0.90549 0.91806 0.77999 -0.15920 -0.25308 0.21175 1.17435 0.81413 0.76518 0.51653 0.88248 0.92699 0.79638 0.04048 0.22874 0.24523 1.17439 0.81407 0.75257 0.55181 0.91550 0.93423 0.75867 0.04211 0.17852 0.25711 1.17439 0.81404 0.75418 0.56482 0.95530 0.90954 0.74333 0.14980 0.07699 0.22312 1.17441 0.81416 0.75601 0.51925 0.93423 0.91769 0.75361 0.11756 -0.00629 0.24344 1.17442 0.81414 0.75599 0.52428 0.91241 0.94300 0.74809 -0.05418 0.15393 0.24656 1.17443 0.81417 0.75784 0.52485 0.93190 0.91818 0.74670 0.09785 0.02423 0.24344 0.48335 0.18631 0.50324 0.22577 0.50911 0.24327 0.50911 0.24328 0.50400 0.22879 0.50861 0.24231 0.50861 0.24231 0.49234 0.22737 0.51337 0.28303 0.51553 0.26289 0.51134 0.21041 0.51575 0.25488 0.51543 0.25401 0.51540 0.25269 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 O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.278056 -0.270502 -0.158932 -0.219810 -0.459282 -0.063242 -0.364693 0.050274 0.154121 0.126371 0.142600 0.213315 0.169783 -0.613881 -0.599449 0.445212 -0.390500 -0.378976 -0.365510 -0.224085 -0.218641 -0.233595 0.330334 0.270997 0.247624 0.247606 0.267204 0.249087 0.249080 0.280296 0.203596 0.221579 0.278248 0.229370 0.230557 0.231903 0.00000 2.31955887e+00 -1.19075583e+00 1.62442775e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8957 -3.0266 0.0004 6.6272 -132.8290 -117.8970 -131.5247 -4.7665 -0.0005 0.0000 -5.4121 9.5199 -4.1078 -4.7665 -0.0005 0.0000 241.0820 -6.2233 0.0541 112.9740 -11.1364 0.0279 -27.3813 2.1882 0.0187 -0.0114 -12602.0507 -1579.0884 -145.7038 181.7834 -0.2073 -79.9905 0.0635 -0.2238 0.0808 -2771.3007 -2446.3529 -316.4898 0.0638 -0.0783 -25.6241 0 -1019.5635171 6.583E-9 2.523E-4 -4.023764,7.077831,-3.054067,-3.5437729,-0.0003576,-0.0000019 C01 [X(C14H14N6O2)] 2.3195589 -1.1907558 0.0001624 @ 0.000317229 0.000111838 -0.000006047 0.000106419 0.000032972 0.000008638 -0.000781700 -0.000072269 0.000004663 0.000112533 -0.000842380 0.000002093 -0.000145635 -0.000003779 -0.000003279 -0.000375358 0.000363407 0.000005139 0.000637588 -0.000746757 0.000000466 0.000004450 0.000681705 -0.000000477 0.000415018 -0.000520325 0.000000761 0.000684484 0.000165757 -0.000003995 -0.000842865 0.000836282 0.000015239 0.000076719 0.000067831 -0.000021692 0.000404862 -0.000114689 -0.000001706 0.000104810 0.000172747 0.000001593 -0.000099831 0.000017851 -0.000000165 0.000059370 0.000124452 -0.000000274 -0.000751257 -0.000608304 0.000000655 -0.000100533 -0.000114976 -0.000000090 0.000033184 0.000026978 0.000000066 0.000016173 0.000124319 0.000000055 -0.000085557 0.000044072 0.000000012 0.000068569 -0.000096064 -0.000000025 -0.000042327 0.000126759 -0.000000161 0.000032960 -0.000021283 -0.000000484 -0.000005406 -0.000021047 -0.000042973 -0.000004310 -0.000021980 0.000041868 0.000058791 0.000032234 0.000000524 0.000049912 0.000015380 -0.000009648 0.000049732 0.000015178 0.000009247 -0.000071457 0.000097086 0.000000122 0.000101153 0.000077098 -0.000000126 0.000020965 0.000084404 -0.000000043 0.000008899 0.000012194 -0.000000012 -0.000041502 0.000009026 0.000000003 0.000028736 -0.000042465 0.000000054 -0.000044820 -0.000013252 0.000000003 284.1887999999998 AuxInfo=1/0/N:14,15,22,20,21,18,19,17,16,9,10,11,13,12,8,5,6,7,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,21.1,22.1/rA:36O1O1NNNN2NN2C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s3s6s9;s1s4s9;s2s3s4;s5s6s7;s3;s4;;s8s16;s16;s16;s18;s19;s20s21;s5;s14;s14;s14;s15;s15;s15;s7;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000247637 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H14N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1887999999998 0 1 AuxInfo=1/0/N:14,15,22,20,21,18,19,17,16,9,10,11,13,12,8,5,6,7,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,21.1,22.1/rA:36O1O1NNNN2NN2C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s3s6s9;s1s4s9;s2s3s4;s5s6s7;s3;s4;;s8s16;s16;s16;s18;s19;s20s21;s5;s14;s14;s14;s15;s15;s15;s7;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22091.inp" -scrdir="/scratch/" chk=000247637-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 000247637 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000843 0.000252 0.007064 0.001473 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.328267e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1622.3171159572 248 584 248 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1887999999998 AuxInfo=1/0/N:14,15,22,20,21,18,19,17,16,9,10,11,13,12,8,5,6,7,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,21.1,22.1/rA:36O1O1NNNN2NN2C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s3s6s9;s1s4s9;s2s3s4;s5s6s7;s3;s4;;s8s16;s16;s16;s18;s19;s20s21;s5;s14;s14;s14;s15;s15;s15;s7;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.728835 0.000000 4.205302 2.348569 0.000000 2.384755 2.344325 2.420366 0.000000 3.110763 5.450531 3.552548 3.746915 0.000000 4.734803 4.814322 2.472898 4.124566 2.290705 0.000000 5.523616 7.104090 4.828162 5.892309 2.416788 2.449174 0.000000 6.776629 7.702769 5.356452 6.839031 3.676489 2.890850 1.378848 0.000000 2.417724 4.080376 2.429020 2.367206 1.407769 2.318814 3.565503 4.632265 0.000000 3.692896 3.586722 1.383517 2.743173 2.225008 1.390330 3.517629 4.219136 1.400487 0.000000 1.272038 3.702097 2.933974 1.446417 2.579817 3.685733 4.926810 6.050076 1.430846 2.505850 0.000000 3.714435 1.264564 1.420208 1.422796 4.188032 3.740855 5.924082 6.622531 2.816124 2.422745 2.567798 0.000000 4.411600 5.742654 3.510595 4.525572 1.392653 1.358721 1.385451 2.398918 2.243568 2.160738 3.652691 4.547181 0.000000 5.680599 2.828754 1.475299 3.782381 4.692228 2.959755 5.397728 5.567043 3.780476 2.484777 4.409172 2.504601 4.263706 0.000000 2.825309 2.728377 3.749897 1.480385 5.049266 5.604951 7.302587 8.298158 3.739511 4.222486 2.503267 2.454399 5.955529 4.958956 0.000000 9.180110 9.908956 7.570054 9.233682 6.070123 5.179344 3.674784 2.426923 7.058062 6.556507 8.476998 8.908658 4.825415 7.495064 10.702032 0.000000 7.827434 9.020188 6.674714 8.089244 4.722780 4.206573 2.306045 1.318960 5.821118 5.517584 7.211896 7.930036 3.580680 6.857400 9.532620 1.466509 0.000000 10.312532 11.306658 8.962440 10.540406 7.212787 6.542870 4.797102 3.701909 8.303250 7.904279 9.701479 10.282405 6.059789 8.917289 11.996298 1.422746 2.492739 0.000000 9.549788 9.575283 7.302469 9.241677 6.501629 5.118138 4.275917 2.897642 7.261737 6.500282 8.690721 8.702989 5.142122 6.955214 10.721877 1.425369 2.525198 2.455176 0.000000 11.609758 12.271905 9.952363 11.688158 8.499812 7.609991 6.087122 4.885503 9.517702 8.995137 10.934449 11.317044 7.281836 9.738023 13.159012 2.460767 3.792449 1.411104 2.832841 0.000000 10.934814 10.697790 8.487485 10.530305 7.901697 6.424246 5.680881 4.303508 8.621472 7.788501 10.045979 9.903231 6.534552 7.980725 12.007101 2.454964 3.807633 2.823939 1.407327 2.449488 0.000000 11.895991 12.000071 9.746216 11.688258 8.805534 7.563692 6.460850 5.130392 9.662869 8.948984 11.093706 11.151068 7.488946 9.326695 13.168642 2.841936 4.308192 2.447257 2.452557 1.414107 1.418165 0.000000 3.023754 6.218943 4.488613 4.278430 1.019480 3.277873 2.781372 4.149366 2.151400 3.208307 2.921362 4.957734 2.187166 5.689433 5.414789 6.425240 4.997231 7.433722 7.043102 8.782544 8.450285 9.235596 0.000000 6.103898 2.310034 2.088541 3.933310 5.587783 4.028176 6.475128 6.666222 4.517548 3.364835 4.863746 2.517762 5.298337 1.099583 4.846961 8.562767 7.954398 9.985506 7.963313 10.768038 8.925808 10.295949 6.553100 0.000000 6.145972 3.586158 2.123348 4.410669 4.849122 2.939099 5.247363 5.269652 4.117778 2.792750 4.893710 3.228697 4.246342 1.102756 5.624057 7.060584 6.516961 8.473309 6.456950 9.240678 7.435961 8.786510 5.850338 1.807585 0.000000 6.145995 3.585397 2.123395 4.410383 4.849777 2.940159 5.248451 5.270854 4.118172 2.793305 4.893766 3.228235 4.247294 1.102765 5.623556 7.061824 6.518187 8.474546 6.458162 9.241897 7.437119 8.787685 5.850942 1.807540 1.790685 0.000000 2.273731 3.806446 4.508744 2.089704 5.037741 6.023578 7.411397 8.528947 3.897073 4.697150 2.486798 3.361239 6.135148 5.834567 1.100087 10.955086 9.698694 12.188046 11.112556 13.414448 12.443328 13.535970 5.194930 5.840121 6.455516 6.455175 0.000000 3.583878 2.696193 4.070067 2.128676 5.689366 6.073419 7.871835 8.811065 4.367403 4.702664 3.233633 2.735506 6.518900 5.125584 1.102359 11.186835 10.060604 12.499546 11.142413 13.630272 12.396326 13.587689 6.093947 4.874867 5.666522 5.941376 1.810245 0.000000 3.583643 2.696501 4.070190 2.128687 5.689238 6.073437 7.871754 8.811001 4.367333 4.702686 3.233528 2.735637 6.518835 5.125758 1.102361 11.186776 10.060533 12.499474 11.142381 13.630211 12.396302 13.587649 6.093758 4.875346 5.942051 5.665920 1.810232 1.785854 0.000000 5.557017 7.783891 5.592278 6.325125 2.610361 3.347440 1.031103 2.104392 3.958109 4.227576 5.186894 6.558966 2.085710 6.305406 7.658071 3.999486 2.534103 4.887494 4.868911 6.261446 6.241675 6.841365 2.575357 7.361787 6.190118 6.191169 7.621493 8.268658 8.268559 0.000000 7.864787 9.615184 7.299099 8.445009 4.845972 4.838881 2.559170 2.127476 6.100498 6.041755 7.417539 8.461475 3.943065 7.655107 9.839359 2.203309 1.110426 2.674916 3.497846 4.083666 4.657634 4.897458 4.890568 8.754173 7.362620 7.363823 9.883672 10.408407 10.408320 2.315888 0.000000 10.271682 11.719542 9.372690 10.746249 7.230311 6.907138 4.869772 4.016834 8.435075 8.214897 9.786393 10.630265 6.220789 9.485295 12.169980 2.184648 2.701297 1.097788 3.450471 2.176876 3.921727 3.441134 7.299589 10.573594 9.083691 9.084926 12.263849 12.709660 12.709571 4.725597 2.409825 0.000000 8.851971 8.548961 6.311410 8.349048 5.896748 4.256455 3.895036 2.571040 6.496037 5.609472 7.910005 7.724138 4.506068 5.887409 9.824433 2.173628 2.734499 3.440320 1.094726 3.927425 2.185675 3.452007 6.558442 6.881921 5.390848 5.392053 10.280033 10.217552 10.217535 4.671418 3.830803 4.345539 0.000000 12.487570 13.329814 11.001502 12.677292 9.388158 8.630095 6.972195 5.844026 10.465391 10.008155 11.869660 12.353721 8.222254 10.821128 14.140905 3.451658 4.666896 2.175441 3.928412 1.095571 3.443789 2.179919 9.595627 11.856259 10.324361 10.325580 14.355416 14.625892 14.625822 7.035517 4.763818 2.503686 5.022981 0.000000 11.359591 10.657658 8.552989 10.730580 8.414479 6.707956 6.338880 4.969891 8.986143 8.017756 10.387430 9.972081 7.024374 7.866417 12.190905 3.446776 4.692370 3.919672 2.170349 3.441660 1.095735 2.181113 9.055355 8.730803 7.294961 7.296043 12.713161 12.530787 12.530783 7.008698 5.624957 5.017460 2.518485 4.348626 0.000000 12.956995 12.882107 10.668101 12.677018 9.875773 8.557080 7.545822 6.205424 10.698751 9.933954 12.128980 12.082116 8.546055 10.156490 14.156378 3.937567 5.403808 3.440445 3.443819 2.180640 2.184550 1.095632 10.323447 11.085667 9.593572 9.594712 14.556251 14.554863 14.554830 7.936976 5.973159 4.346197 4.358246 2.512735 2.513274 0.000000 C14H14N6O2 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 0 284.1887999999998 AuxInfo=1/0/N:14,15,22,20,21,18,19,17,16,9,10,11,13,12,8,5,6,7,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,21.1,22.1/rA:36O1O1NNNN2NN2C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s3s6s9;s1s4s9;s2s3s4;s5s6s7;s3;s4;;s8s16;s16;s16;s18;s19;s20s21;s5;s14;s14;s14;s15;s15;s15;s7;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8141813 0.0969337 0.0867167 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= 12880 NPrTT= 66934 LenC2= 10099 LenP2D= 31931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.01D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1019.11962957638 -1018.22001518939 0.899614386985 -1019.02191031600 -0.801895126611 -1019.52705719416 -0.505146878158 -1019.54001478005 -0.012957585890 -1019.55959554183 -0.019580761778 -1019.56305740012 -0.003461858295 -1019.56338088373 -0.000323483610 -1019.56342799207 -0.000047108333 -1019.56344143990 -0.000013447829 -1019.56351589551 -0.000074455616 -1019.56351358634 0.000002309171 -1019.56351652614 -0.000002939794 -1019.56351653539 -0.000000009252 -1019.56351657479 -0.000000039400 -1019.56351658191 -0.000000007127 -1019.56351658245 -0.000000000533 -1019.56351658246 -0.000000000017 -1019.56351658248 -0.000000000019 -1019.56351658 19 1.014902567156e+03 -5.621825354481e+03 1.965042154785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409030. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.47D+03 3.08D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 3.30D+02 4.52D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.35D+00 1.54D-01. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 5.99D-04 2.11D-03. 89 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.40D-07 3.99D-05. 24 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.25D-11 3.75D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.25D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.99D-15 Solved reduced A of dimension 547 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.636 -16.375 215.757 0.009 0.010 85.536 797.171 -52.249 479.496 0.012 0.030 130.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2622.800S 2018-01-25T21:42:08.000+01:00 -18.74206 -18.74079 -14.09478 -14.07977 -14.06530 -14.06050 -14.05523 -14.01116 -10.03767 -10.03265 -10.01597 -9.98763 -9.95727 -9.95480 -9.93179 -9.92916 -9.92044 -9.91941 -9.91786 -9.91737 -9.91574 -9.91265 -0.99174 -0.97768 -0.95296 -0.94570 -0.89307 -0.85498 -0.82933 -0.81558 -0.78296 -0.72217 -0.69787 -0.68508 -0.66441 -0.65031 -0.62048 -0.60320 -0.59485 -0.57635 -0.56421 -0.55912 -0.54014 -0.50203 -0.49215 -0.48292 -0.46836 -0.45678 -0.45294 -0.42669 -0.42548 -0.42188 -0.40392 -0.40126 -0.40041 -0.38670 -0.38262 -0.38252 -0.37665 -0.36499 -0.35037 -0.34785 -0.34218 -0.34025 -0.33421 -0.32030 -0.31048 -0.29916 -0.28099 -0.26055 -0.24659 -0.24562 -0.23703 -0.23423 -0.22825 -0.21502 -0.21062 -0.18338 -0.09415 -0.05999 -0.04707 -0.02498 -0.01119 0.00763 0.00933 0.04249 0.06647 0.07260 0.07969 0.09203 0.09344 0.09551 0.09573 0.10848 0.11191 0.12366 0.12449 0.13436 0.14190 0.15145 0.15478 0.15897 0.16593 0.17289 0.18162 0.18291 0.18397 0.18926 0.20390 0.20710 0.20763 0.21002 0.21768 0.23796 0.24157 0.24739 0.25006 0.25460 0.25998 0.26493 0.26798 0.27008 0.27814 0.28793 0.29358 0.30053 0.31283 0.31747 0.32013 0.32434 0.33468 0.33677 0.34139 0.34895 0.35385 0.35908 0.35927 0.36161 0.36595 0.37888 0.38154 0.38921 0.38979 0.39565 0.40258 0.41048 0.41431 0.41717 0.42197 0.42847 0.44127 0.45387 0.45942 0.46880 0.47200 0.47466 0.48535 0.50046 0.50900 0.52557 0.53278 0.53865 0.56664 0.56854 0.58283 0.58890 0.59642 0.61870 0.62435 0.62981 0.63997 0.64192 0.65542 0.66336 0.69636 0.69800 0.70881 0.73325 0.74679 0.76309 0.76913 0.78666 0.79037 0.81455 0.82095 0.82455 0.86023 0.86254 0.88283 0.89012 0.89299 0.89861 0.90419 0.93889 0.94411 0.96108 0.97386 0.98599 1.00609 1.03509 1.04288 1.05230 1.06391 1.06789 1.08781 1.09047 1.11712 1.13116 1.13742 1.16014 1.16265 1.18520 1.19359 1.21822 1.25054 1.27361 1.29986 1.35816 1.42107 1.43105 1.44572 1.47272 1.50991 1.53120 1.67921 1.71229 22.27428 22.31151 22.39357 22.45301 22.50000 22.54425 22.55588 22.56425 22.58427 22.59072 22.64810 22.67430 22.69646 22.76268 31.40841 31.46116 31.48109 31.49814 31.51490 31.55165 41.55376 41.56505 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 O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.278056 -0.270504 -0.158938 -0.219827 -0.459278 -0.063241 -0.364694 0.050273 0.154109 0.126379 0.142608 0.213331 0.169778 -0.613881 -0.599441 0.445210 -0.390496 -0.378973 -0.365512 -0.224087 -0.218639 -0.233595 0.330334 0.270997 0.247624 0.247606 0.267202 0.249086 0.249079 0.280295 0.203596 0.221578 0.278249 0.229370 0.230556 0.231903 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 21 22 O O N N N N N N C C C C C C C C C C C C C C -0.278056 -0.270504 -0.158938 -0.219827 -0.128944 -0.063241 -0.084398 0.050273 0.154109 0.126379 0.142608 0.213331 0.169778 0.152345 0.165926 0.445210 -0.186901 -0.157395 -0.087263 0.005283 0.011917 -0.001692 0.00000 -2.31565196e+00 -1.19833651e+00 -1.62435459e-04 4.60636426e+02 -1.63752499e+01 2.15757387e+02 8.88748441e-03 9.67974728e-03 8.55355445e+01 -2.8109 -0.9053 -0.0011 -0.0006 0.0009 4.6594 17.6196 30.5534 33.2546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5274 30.5223 33.2520 73.6041 90.6804 103.8392 110.3957 119.4527 121.2234 146.4687 182.9771 185.9048 197.2196 241.8922 258.5690 298.9323 305.5240 322.6041 348.3232 361.7994 378.0977 402.6700 404.1766 428.7738 484.6890 496.1794 506.8855 536.6420 579.5836 601.2952 614.5317 621.8439 639.7438 672.6163 688.6443 698.6131 702.8747 731.3289 761.5713 770.9271 790.0242 854.8714 876.6674 913.9557 924.5230 945.0778 963.4707 984.0681 986.9469 994.4209 1004.8080 1023.0046 1034.9274 1075.2669 1093.3745 1108.7104 1129.6765 1132.4155 1173.7016 1184.9901 1195.5002 1222.4293 1227.4724 1240.1346 1262.1673 1283.1287 1314.5654 1331.9139 1371.5571 1381.8069 1392.1175 1415.2334 1430.5684 1438.8106 1461.9902 1473.0615 1478.6189 1478.8947 1482.5611 1487.1750 1530.7775 1565.1295 1567.8640 1593.5054 1601.5114 1612.6668 1630.5406 1662.1229 2960.4958 3007.9119 3009.9412 3097.4609 3101.4184 3114.4240 3130.6957 3134.8429 3139.2192 3143.2557 3157.5851 3168.7750 3380.7305 3585.4944 4.5405 4.5220 5.8810 4.0349 1.1339 1.3314 2.6713 3.7761 5.6120 5.3911 3.3669 3.7274 6.7477 6.6066 4.5542 4.3846 3.2516 5.3827 4.0361 6.7348 7.7234 6.1959 2.8391 8.5843 8.3358 6.7939 2.2880 1.5245 6.8425 1.2539 6.4173 6.9089 9.5961 5.9720 6.9777 1.7884 10.7123 11.0854 5.1777 1.7304 6.6037 1.2534 4.4609 1.3796 4.7918 1.5617 3.2086 1.3736 6.2713 6.6477 1.3341 2.1915 3.4247 2.2854 2.3966 3.5570 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