Gaussian 09 GINC-KIMIK2028 CBGUSER 000189901 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 333.68979999999976 0 1 AuxInfo=1/0/N:20,25,23,24,21,22,16,17,13,14,7,11,15,9,18,10,12,8,19,1,3,5,6,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2/rA:41ClNN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;;s13s15;s14s15;s5;s1s4s6;s15;s18;s18;s21;s22;s23s24;s7;s7;s11;s13;s14;s16;s17;s5;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4157.inp" -scrdir="/scratch/" chk=000189901.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 000189901 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 13 13 14 14 15 15 15 16 17 18 18 20 20 20 21 21 22 22 23 23 24 24 25 19 7 8 11 10 11 8 19 12 18 33 12 19 9 26 27 10 13 14 12 28 16 29 17 30 16 17 20 31 32 21 22 34 35 36 23 37 24 38 25 39 25 40 41 1.7213 1.4768 1.394 1.4307 1.4024 1.3403 1.3789 1.3554 1.3803 1.4344 1.0324 1.3733 1.3765 1.5081 1.1143 1.1218 1.4402 1.4003 1.4039 1.4358 1.0813 1.3969 1.0886 1.3936 1.0937 1.4033 1.4062 1.4933 1.0882 1.0889 1.414 1.4023 1.0998 1.0976 1.1002 1.3935 1.0878 1.3979 1.095 1.3999 1.0898 1.3969 1.0905 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 8 10 8 12 12 18 12 2 2 2 9 9 26 2 2 4 7 7 13 3 3 8 2 2 3 5 5 6 9 9 16 9 9 17 16 16 17 13 13 15 14 14 15 5 5 21 1 1 4 15 15 15 34 34 35 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 11 11 11 19 18 33 33 19 9 26 27 26 27 27 4 10 10 13 14 14 8 12 12 3 28 28 6 10 10 16 29 29 17 30 30 17 20 20 15 31 31 15 32 32 21 22 22 4 6 6 34 35 36 35 36 36 23 37 37 24 38 38 25 39 39 25 40 40 24 41 41 126.1408 127.3926 106.235 105.8187 112.4565 128.8992 115.1975 115.9031 118.5784 110.9503 108.8315 108.4345 111.7777 110.1769 106.5152 129.7386 105.8688 124.386 120.5536 119.6553 119.7909 109.9235 132.501 117.5755 112.1251 121.7767 126.0962 122.7694 119.0342 118.1965 120.118 120.3945 119.4874 120.0831 119.8272 120.0892 119.3958 120.776 119.828 120.2875 119.6565 120.0559 120.3238 119.7685 119.9076 115.4929 124.173 120.334 116.3695 114.8234 128.8069 111.375 112.9423 111.1367 106.9984 107.0821 106.9914 119.4315 120.8875 119.6809 119.1965 121.3661 119.4373 120.5059 119.5964 119.8977 120.8808 119.1669 119.9523 119.6512 120.1021 120.2467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 10 10 19 19 8 8 18 18 33 33 12 12 33 33 19 19 12 12 2 2 26 26 27 27 2 2 4 4 7 7 14 14 7 7 13 13 3 3 8 8 9 9 29 29 9 9 30 30 17 17 20 20 16 16 20 20 16 16 16 17 17 17 5 5 22 22 5 5 21 21 18 18 37 37 18 18 38 38 21 21 39 39 22 22 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 11 11 8 8 19 19 12 12 12 12 18 18 18 18 12 12 19 19 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 26 27 9 26 27 4 10 4 10 3 28 3 28 8 12 2 28 2 10 1 6 6 10 6 10 21 22 21 22 5 10 1 4 13 14 13 14 13 14 3 12 3 12 16 29 16 29 17 30 17 30 5 6 5 6 15 31 15 31 15 32 15 32 13 31 13 31 14 32 14 32 34 35 36 34 35 36 23 37 23 37 24 38 24 38 25 39 25 39 25 40 25 40 24 41 24 41 23 41 23 41 91.5706 -145.041 -29.5563 -82.1267 41.2618 156.7465 4.5309 -176.3899 179.3188 -1.6021 176.4314 -4.056 1.7296 -178.7578 -0.007 -179.9482 -1.0523 179.4605 178.7398 -0.1869 179.9584 0.1311 0.0351 -179.9437 -179.7595 0.2617 -179.4413 0.6295 0.3521 -179.5771 179.9898 -0.0312 -179.8559 -0.0264 104.866 -75.2661 -16.8134 163.0546 -135.0389 44.829 1.0514 -178.9974 -179.8066 0.1446 179.5339 -0.3321 -0.3339 179.8001 -179.6788 0.5981 0.1902 -179.533 -0.1065 179.9137 179.9558 -0.024 0.2663 -179.8482 -179.8665 0.019 0.0217 -179.8962 179.7441 -0.1738 -0.0539 -179.939 179.8143 -0.0708 -0.09 179.8278 -179.9595 -0.0417 123.1082 2.6721 -117.5837 -57.0241 -177.4603 62.2839 -179.9324 0.0807 -0.0002 -179.9871 179.9294 -0.0853 0.0034 179.9887 -0.0018 -179.9984 179.9852 -0.0114 -0.0047 179.9984 -179.9903 0.0128 0.0006 -179.9988 179.9972 -0.0022 0.0027 -179.9979 179.9996 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 246 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 13834 LenP2D= 42718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.44D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00623 0.00675 0.00852 0.01114 0.01236 0.01470 0.01567 0.01575 0.01586 0.01652 0.01700 0.01763 0.01829 0.01844 0.01917 0.01953 0.01983 0.02033 0.02045 0.02073 0.02080 0.02086 0.02095 0.02097 0.02102 0.02106 0.02110 0.02111 0.02123 0.02123 0.02124 0.02140 0.02142 0.04902 0.05136 0.06351 0.07178 0.07263 0.10154 0.13325 0.14666 0.15251 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16021 0.16113 0.18765 0.21854 0.22000 0.22002 0.22082 0.22710 0.22998 0.23444 0.23918 0.24146 0.24673 0.24979 0.25000 0.25000 0.25000 0.25001 0.25019 0.25527 0.26627 0.31507 0.32075 0.32148 0.33090 0.33672 0.33750 0.33935 0.34033 0.34401 0.34755 0.34842 0.34920 0.34952 0.34987 0.35019 0.35062 0.35102 0.35468 0.35926 0.36597 0.39281 0.39601 0.40857 0.41369 0.41513 0.41586 0.42455 0.42959 0.43948 0.44804 0.45038 0.45253 0.45413 0.45727 0.45871 0.46009 0.46529 0.46865 0.47926 0.49662 0.50991 0.52756 0.55324 0.57854 RFO step: Lambda=-2.17266443D-06. 1 2 3 0.00144470 0.00000120 0.00000000 0.00000106 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.44405 2.80525 2.63733 2.65103 2.65306 2.54924 2.58567 2.55151 2.59688 2.68636 1.93952 2.59672 2.55837 2.88000 2.08666 2.08729 2.68053 2.67192 2.68134 2.70163 2.05539 2.67205 2.07415 2.66222 2.07281 2.67713 2.68585 2.87038 2.07192 2.07279 2.68802 2.68518 2.08968 2.08474 2.09031 2.66132 2.07460 2.66662 2.06177 2.67333 2.07002 2.67131 2.07057 2.06917 2.19005 2.23926 1.85312 1.81161 1.93313 2.29176 1.96897 2.02246 2.05936 1.97785 1.87876 1.84700 1.93417 1.93290 1.88885 2.24110 1.84204 2.20004 2.11018 2.09964 2.07336 1.93997 2.30291 2.04030 1.97798 2.12855 2.17665 2.14608 2.07551 2.06159 2.10505 2.09193 2.08618 2.10098 2.08442 2.09779 2.05994 2.11666 2.10659 2.11135 2.08786 2.08397 2.11567 2.08472 2.08278 2.03617 2.15726 2.08975 2.00949 2.00175 2.27194 1.94220 1.94710 1.94047 1.88227 1.86780 1.88060 2.09951 2.09164 2.09204 2.08007 2.08375 2.11936 2.09901 2.08571 2.09846 2.11737 2.07380 2.09202 2.08066 2.09994 2.10259 1.63424 -2.50379 -0.48712 -1.45977 0.68539 2.70206 0.03411 -3.11214 3.13682 -0.00943 3.11036 -0.03005 0.00910 -3.13130 -0.00185 3.13884 -0.00448 3.13589 3.12991 -0.00613 -3.14045 0.00550 0.00281 -3.13880 -3.13941 0.00216 -3.13618 0.00634 0.00606 -3.13461 3.14005 -0.00152 -3.13917 -0.00192 1.87487 -1.27208 -0.23937 2.89686 -2.33586 0.80038 0.00727 -3.13358 -3.13884 0.00350 -3.14118 0.00643 0.00569 -3.12989 3.13889 -0.00621 -0.00795 3.13014 0.00170 -3.13991 -3.14083 0.00074 0.00044 -3.13836 3.13603 -0.00277 0.00415 3.13986 -3.13391 0.00180 -0.00428 3.13453 3.13846 -0.00592 0.00199 -3.13372 -3.14074 0.00674 2.14625 0.04314 -2.05665 -0.99417 -3.09728 1.08612 -3.14059 0.00134 0.00012 -3.14113 3.14034 -0.00176 -0.00030 3.14078 0.00016 -3.14148 3.14141 -0.00023 0.00022 -3.14120 -3.14085 0.00092 -0.00024 3.14127 3.14140 -0.00028 0.00005 -3.14146 3.14147 -0.00004 -0.00026 -0.00006 -0.00014 -0.00004 -0.00002 -0.00012 -0.00026 0.00008 0.00008 0.00020 -0.00014 -0.00008 -0.00004 -0.00014 -0.00004 -0.00013 -0.00024 0.00014 0.00010 -0.00008 0.00008 0.00007 0.00009 0.00007 0.00005 0.00016 0.00016 -0.00005 0.00006 0.00007 0.00005 0.00003 0.00010 0.00010 0.00010 0.00014 0.00007 0.00022 -0.00009 0.00016 0.00006 0.00015 0.00005 0.00007 0.00004 -0.00011 0.00007 0.00021 -0.00005 0.00036 -0.00014 -0.00022 -0.00007 0.00002 0.00006 -0.00004 -0.00004 0.00000 0.00000 -0.00009 0.00010 -0.00001 -0.00001 -0.00007 0.00008 -0.00016 0.00001 0.00015 -0.00021 0.00004 0.00018 0.00017 -0.00009 -0.00008 -0.00005 0.00003 0.00002 -0.00004 0.00005 -0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00026 0.00024 0.00002 -0.00004 -0.00002 0.00006 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 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-0.00031 -0.00026 -0.00022 -0.00017 0.00020 0.00006 0.00011 -0.00003 -0.00015 -0.00057 -0.00001 -0.00042 0.00018 0.00016 0.00013 0.00011 0.00004 0.00001 0.00018 0.00015 -0.00003 -0.00001 0.00009 0.00011 -0.00008 -0.00005 -0.00020 -0.00017 -0.00079 -0.00071 -0.00072 -0.00067 -0.00060 -0.00060 -0.00009 -0.00015 0.00000 -0.00005 0.00014 0.00008 0.00004 -0.00002 -0.00005 -0.00003 0.00000 0.00002 -0.00004 -0.00007 0.00003 -0.00001 0.00006 0.00009 0.00004 0.00007 -0.00001 -0.00004 0.00002 -0.00001 -0.00150 -0.00021 -0.00035 0.00015 -0.00009 -0.00028 -0.00047 0.00021 0.00007 0.00033 -0.00027 -0.00027 0.00020 -0.00035 -0.00009 -0.00033 -0.00054 0.00026 0.00017 -0.00019 0.00018 0.00013 0.00020 0.00014 0.00012 0.00029 0.00029 -0.00017 0.00014 0.00015 0.00011 -0.00011 0.00024 0.00026 0.00026 0.00023 0.00015 0.00041 -0.00017 0.00033 0.00014 0.00027 0.00010 0.00016 0.00023 -0.00050 0.00024 0.00083 0.00003 0.00072 -0.00010 -0.00063 -0.00023 0.00011 0.00060 -0.00037 -0.00003 -0.00019 -0.00014 -0.00018 0.00034 -0.00016 -0.00003 -0.00025 0.00028 -0.00059 0.00017 0.00042 -0.00083 -0.00008 0.00091 0.00024 -0.00016 -0.00008 -0.00017 0.00012 0.00005 -0.00014 0.00021 -0.00007 0.00014 0.00005 -0.00020 -0.00005 -0.00004 0.00009 -0.00006 -0.00003 0.00010 -0.00066 0.00051 0.00014 0.00002 -0.00004 0.00003 0.00008 -0.00004 0.00017 -0.00010 -0.00006 -0.00007 -0.00003 0.00010 -0.00007 -0.00002 0.00023 -0.00021 0.00000 -0.00005 0.00005 -0.00003 -0.00001 0.00004 -0.00006 0.00004 0.00002 -0.00067 -0.00020 -0.00026 0.00029 0.00076 0.00070 0.00002 0.00021 -0.00079 -0.00060 0.00033 -0.00119 0.00114 -0.00038 0.00074 0.00041 -0.00115 0.00041 0.00073 0.00050 0.00153 -0.00132 -0.00009 -0.00050 0.00006 -0.00035 -0.00020 -0.00029 -0.00035 -0.00044 -0.00039 0.00002 -0.00174 0.00111 0.00100 0.00089 0.00016 0.00004 0.00048 0.00036 -0.00008 0.00019 0.00010 0.00038 -0.00032 0.00005 -0.00020 0.00016 0.00015 0.00002 0.00004 -0.00010 0.00010 -0.00029 -0.00025 -0.00064 0.00026 0.00028 -0.00010 -0.00008 0.00007 -0.00009 0.00021 0.00005 -0.00015 -0.00017 0.00008 0.00006 -0.00001 0.00015 -0.00024 -0.00008 -0.00068 -0.00059 -0.00059 -0.00045 -0.00036 -0.00036 -0.00003 -0.00009 0.00005 -0.00001 0.00009 -0.00004 0.00000 -0.00013 -0.00007 -0.00005 -0.00001 0.00002 -0.00003 -0.00007 0.00009 0.00005 0.00003 0.00009 0.00001 0.00007 0.00002 -0.00004 0.00006 0.00000 3.44254 2.80504 2.63698 2.65118 2.65297 2.54896 2.58520 2.55172 2.59695 2.68669 1.93925 2.59646 2.55857 2.87965 2.08656 2.08696 2.67999 2.67217 2.68151 2.70144 2.05557 2.67219 2.07434 2.66236 2.07292 2.67742 2.68614 2.87021 2.07206 2.07294 2.68813 2.68507 2.08992 2.08500 2.09057 2.66155 2.07475 2.66704 2.06160 2.67365 2.07016 2.67157 2.07067 2.06933 2.19028 2.23876 1.85336 1.81244 1.93316 2.29248 1.96887 2.02183 2.05913 1.97796 1.87936 1.84663 1.93414 1.93272 1.88870 2.24092 1.84238 2.19988 2.11015 2.09939 2.07364 1.93938 2.30309 2.04072 1.97716 2.12847 2.17756 2.14632 2.07536 2.06151 2.10488 2.09205 2.08623 2.10083 2.08463 2.09772 2.06008 2.11671 2.10639 2.11130 2.08782 2.08406 2.11561 2.08468 2.08288 2.03552 2.15778 2.08989 2.00950 2.00171 2.27197 1.94228 1.94706 1.94063 1.88218 1.86774 1.88053 2.09948 2.09174 2.09196 2.08005 2.08398 2.11915 2.09901 2.08567 2.09851 2.11734 2.07378 2.09206 2.08060 2.09998 2.10261 1.63357 -2.50399 -0.48738 -1.45948 0.68615 2.70276 0.03413 -3.11193 3.13604 -0.01002 3.11068 -0.03124 0.01024 -3.13168 -0.00111 3.13925 -0.00563 3.13630 3.13064 -0.00563 -3.13892 0.00418 0.00272 -3.13931 -3.13935 0.00181 -3.13638 0.00605 0.00570 -3.13506 3.13965 -0.00151 -3.14091 -0.00082 1.87587 -1.27119 -0.23921 2.89690 -2.33538 0.80074 0.00718 -3.13338 -3.13874 0.00388 -3.14150 0.00648 0.00549 -3.12972 3.13905 -0.00619 -0.00791 3.13004 0.00180 -3.14020 -3.14108 0.00010 0.00070 -3.13808 3.13593 -0.00285 0.00422 3.13976 -3.13370 0.00184 -0.00442 3.13436 3.13854 -0.00586 0.00198 -3.13357 -3.14098 0.00666 2.14556 0.04255 -2.05724 -0.99462 -3.09764 1.08576 -3.14063 0.00125 0.00017 -3.14114 3.14043 -0.00180 -0.00031 3.14065 0.00009 -3.14153 3.14140 -0.00022 0.00019 -3.14127 -3.14076 0.00097 -0.00021 3.14136 3.14141 -0.00021 0.00007 -3.14150 3.14152 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000356 0.000077 0.005366 0.001445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.044736e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 13 13 14 14 15 15 15 16 17 18 18 20 20 20 21 21 22 22 23 23 24 24 25 19 7 8 11 10 11 8 19 12 18 33 12 19 9 26 27 10 13 14 12 28 16 29 17 30 16 17 20 31 32 21 22 34 35 36 23 37 24 38 25 39 25 40 41 1.8225 1.4845 1.3956 1.4029 1.4039 1.349 1.3683 1.3502 1.3742 1.4216 1.0264 1.3741 1.3538 1.524 1.1042 1.1045 1.4185 1.4139 1.4189 1.4296 1.0877 1.414 1.0976 1.4088 1.0969 1.4167 1.4213 1.5189 1.0964 1.0969 1.4224 1.4209 1.1058 1.1032 1.1061 1.4083 1.0978 1.4111 1.091 1.4147 1.0954 1.4136 1.0957 1.095 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 8 10 8 12 12 18 12 2 2 2 9 9 26 2 2 4 7 7 13 3 3 8 2 2 3 5 5 6 9 9 16 9 9 17 16 16 17 13 13 15 14 14 15 5 5 21 1 1 4 15 15 15 34 34 35 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 11 11 11 19 18 33 33 19 9 26 27 26 27 27 4 10 10 13 14 14 8 12 12 3 28 28 6 10 10 16 29 29 17 30 30 17 20 20 15 31 31 15 32 32 21 22 22 4 6 6 34 35 36 35 36 36 23 37 37 24 38 38 25 39 39 25 40 40 24 41 41 125.4809 128.3 106.176 103.7975 110.7602 131.308 112.8138 115.8783 117.9926 113.3225 107.6449 105.8255 110.8196 110.7471 108.223 128.4056 105.541 126.0528 120.9041 120.3005 118.7946 111.1523 131.9473 116.9004 113.3301 121.957 124.7128 122.9613 118.9182 118.1205 120.6106 119.859 119.5295 120.377 119.4283 120.1943 118.0257 121.2757 120.6985 120.9715 119.6256 119.4027 121.2189 119.4455 119.3347 116.6642 123.602 119.7338 115.135 114.6921 130.1725 111.2797 111.5605 111.1805 107.8464 107.017 107.7503 120.2932 119.8421 119.8648 119.1793 119.3902 121.4304 120.2644 119.5026 120.233 121.3163 118.8197 119.864 119.213 120.3176 120.4694 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 10 10 19 19 8 8 18 18 33 33 12 12 33 33 19 19 12 12 2 2 26 26 27 27 2 2 4 4 7 7 14 14 7 7 13 13 3 3 8 8 9 9 29 29 9 9 30 30 17 17 20 20 16 16 20 20 16 16 16 17 17 17 5 5 22 22 5 5 21 21 18 18 37 37 18 18 38 38 21 21 39 39 22 22 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 11 11 8 8 19 19 12 12 12 12 18 18 18 18 12 12 19 19 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 26 27 9 26 27 4 10 4 10 3 28 3 28 8 12 2 28 2 10 1 6 6 10 6 10 21 22 21 22 5 10 1 4 13 14 13 14 13 14 3 12 3 12 16 29 16 29 17 30 17 30 5 6 5 6 15 31 15 31 15 32 15 32 13 31 13 31 14 32 14 32 34 35 36 34 35 36 23 37 23 37 24 38 24 38 25 39 25 39 25 40 25 40 24 41 24 41 23 41 23 93.6351 -143.4565 -27.9099 -83.6385 39.2699 154.8165 1.9543 -178.3126 179.7268 -0.5401 178.2103 -1.7218 0.5217 -179.4104 -0.1062 179.8424 -0.2568 179.6731 179.3306 -0.3513 -179.9347 0.3153 0.161 -179.8401 -179.8749 0.124 -179.6896 0.3631 0.3472 -179.6001 179.9115 -0.0874 -179.8612 -0.1103 107.4221 -72.8849 -13.7152 165.9778 -133.8347 45.8583 0.4163 -179.5408 -179.8424 0.2005 -179.9764 0.3684 0.326 -179.3292 179.8452 -0.3556 -0.4553 179.3438 0.0975 -179.9036 -179.9563 0.0426 0.0251 -179.8148 179.6814 -0.1585 0.238 179.9007 -179.5596 0.1031 -0.245 179.5953 179.8205 -0.3393 0.1141 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.68979999999976 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10.503552 6.134356 7.856738 4.984294 11.432579 10.454535 12.200061 12.235544 11.323458 2.455125 6.812881 13.258584 1.408312 2.837627 0.000000 6.005679 8.096092 6.794816 6.794169 3.771216 4.342459 9.417096 6.857559 10.093714 5.928603 8.000251 4.522177 11.230113 9.812681 11.792827 12.019111 10.704264 2.442430 5.586176 12.856725 2.814410 1.411116 2.439574 0.000000 7.334525 8.852494 7.256897 7.852308 4.258332 5.421213 10.249169 7.722003 10.927299 6.620786 8.548758 5.303227 11.969882 10.737529 12.600644 12.755435 11.603937 2.838810 6.734130 13.643892 2.448021 2.462333 1.414664 1.413595 0.000000 6.613997 2.101585 4.053598 4.034135 6.675142 6.038679 1.104211 3.351595 2.176744 4.288233 2.784674 5.623661 2.662331 3.456727 4.892288 4.069146 4.621752 8.061840 5.319496 6.387072 8.993828 8.712418 10.361471 10.119306 10.878967 0.000000 5.058529 2.077977 4.341146 2.722142 6.310751 5.061949 1.104548 2.650342 2.176084 3.975630 3.392449 5.048096 3.354407 2.779999 4.887076 4.549093 4.139254 7.588347 4.058304 6.378892 8.724384 7.964966 10.010376 9.360195 10.303758 1.789446 0.000000 7.197985 2.183176 2.161923 4.575822 5.198582 5.589076 2.908857 3.275093 3.549652 3.225069 1.087663 4.614842 3.764071 4.607020 5.741348 4.921058 5.585077 6.606095 5.478746 7.101409 7.207204 7.610052 8.615509 8.951232 9.409001 2.740912 3.865142 0.000000 8.282923 3.695658 5.249672 5.731549 8.072856 7.666903 2.766103 4.996963 2.179255 5.765620 3.947818 7.142012 1.097592 3.436447 3.451297 2.175760 3.910005 9.475996 7.002278 4.733624 10.284494 10.232479 11.673067 11.627272 12.298132 2.420660 3.648253 3.450326 0.000000 4.574629 3.166122 4.978648 2.847180 6.384064 4.908057 2.750504 3.172127 2.178495 4.365945 4.339512 5.128724 3.432074 1.096883 3.457641 3.914362 2.177654 7.515192 3.879663 4.732436 8.706169 7.722108 9.899638 9.052161 10.063210 3.802161 2.640308 4.940392 4.343357 0.000000 9.498710 5.594879 6.994797 7.222096 9.570806 9.098265 4.731001 6.671270 3.445208 7.421739 5.865569 8.669690 2.175829 3.913882 2.175828 1.096414 3.429600 10.899081 8.407060 2.764891 11.690627 11.594109 13.029042 12.943104 13.618931 4.752028 5.475308 5.443908 2.496955 5.010730 0.000000 6.526190 5.259477 6.792222 5.237659 8.196363 6.935718 4.721531 5.440763 3.443016 6.394996 6.134305 7.103640 3.909309 2.169584 2.179613 3.428817 1.096872 9.245174 6.059978 2.756414 10.328868 9.453347 11.466924 10.690691 11.640741 5.583080 4.863230 6.489011 5.006845 2.499676 4.339129 0.000000 5.955618 4.585142 2.583721 4.729211 1.026352 3.279506 6.068384 3.889472 6.797070 2.482332 3.927482 2.008880 7.634914 7.015316 8.735476 8.552653 7.999516 2.085146 4.346591 9.942983 2.531857 3.390117 3.937657 4.527563 4.759695 6.523277 6.438628 4.686407 7.781999 6.655188 9.314098 8.394509 0.000000 9.251867 7.224049 8.786148 7.773219 10.625353 9.594636 6.389528 7.776221 4.892234 8.702159 7.908742 9.599605 4.519766 4.200088 2.179256 3.307370 2.860556 11.750459 8.733035 1.105811 12.724316 12.091792 13.909997 13.338357 14.204217 6.910990 6.697286 7.919541 5.424693 4.951546 3.558971 2.780390 10.662652 0.000000 10.102867 7.175859 8.523425 8.254441 10.675761 10.011296 6.399590 7.958340 4.899734 8.726240 7.582274 9.769491 4.077969 4.645666 2.180779 2.666668 3.474740 11.875797 9.286398 1.103198 12.708442 12.415264 13.951881 13.687457 14.417545 6.717781 6.963386 7.365708 4.756303 5.612493 2.410747 3.826653 10.540900 1.785384 0.000000 9.170232 6.896793 8.051910 7.595339 9.794115 9.086134 6.385175 7.404453 4.888497 8.081458 7.332609 8.932703 4.495872 4.222114 2.178265 3.277239 2.893884 10.875493 8.441428 1.106144 11.720594 11.317488 12.880936 12.517825 13.260148 6.958120 6.895754 7.329272 5.392452 4.988212 3.512615 2.846298 9.751574 1.778291 1.784562 0.000000 7.581080 6.862356 4.760570 6.857208 2.626013 4.957901 8.346374 6.144647 9.032598 4.753957 6.105495 3.992100 9.807554 9.193582 10.792067 10.648992 10.081773 2.186941 6.229316 11.896619 1.097833 3.453488 2.174476 3.912242 3.441492 8.764019 8.714344 6.727324 9.929972 8.815271 11.355460 10.393624 2.283335 12.648188 12.479368 11.581997 0.000000 3.884830 6.255804 5.403603 4.674406 2.753002 2.255939 7.468400 4.925419 8.152649 4.262955 6.426641 2.850293 9.376461 7.827143 9.947635 10.195183 8.789147 2.175102 3.419408 11.077649 3.444291 1.091041 3.928608 2.187988 3.455966 8.239867 7.309411 7.465031 9.828876 7.001592 11.173781 8.791626 3.761332 11.493270 11.940944 10.844672 4.349941 0.000000 8.820483 9.162493 7.181862 8.740591 4.588431 6.492299 10.635488 8.272569 11.308561 6.961115 8.530742 5.910974 12.162697 11.315573 12.963805 12.952097 12.156259 3.444267 7.844911 13.995979 2.168565 3.933010 1.095406 3.436336 2.182138 11.121346 10.890716 9.203793 12.353018 10.818366 13.694452 12.327252 4.616013 14.693879 14.643960 13.590426 2.494430 5.023963 0.000000 5.957856 8.725141 7.628214 7.164910 4.662055 4.764016 9.970216 7.419108 10.628175 6.640661 8.769957 5.211582 11.827183 10.245765 12.279302 12.591158 11.117165 3.430810 5.874065 13.316389 3.910098 2.163901 3.434308 1.095698 2.177454 10.721991 9.811999 9.762642 12.281101 9.408664 13.553729 11.019607 5.499278 13.722285 14.197538 12.976748 5.007930 2.508408 4.345517 0.000000 8.186007 9.942400 8.346601 8.879890 5.353137 6.434462 11.332331 8.797664 12.001280 7.713051 9.642203 6.385183 13.049783 11.777031 13.628133 13.815458 12.617531 3.933764 7.721885 14.639673 3.440882 3.452773 2.182671 2.183328 1.094958 11.968002 11.366456 10.495676 13.388514 11.082860 14.680002 12.613104 5.833553 15.185927 15.425394 14.224221 4.346242 4.360953 2.518948 2.514427 0.000000 0.3853085 0.0870649 0.0804217 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= 265 265 266 266 266 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 13731 LenP2D= 42334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.99D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 263 263 264 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1465.66527691812 -1465.72599068813 -0.060713770007 -1465.97098581964 -0.244995131516 -1465.97963281407 -0.008646994429 -1466.02653528206 -0.046902467990 -1466.03145758480 -0.004922302736 -1466.03191300256 -0.000455417764 -1466.03199829857 -0.000085296005 -1466.03200488075 -0.000006582187 -1466.03221875155 -0.000213870793 -1466.03221989417 -0.000001142620 -1466.03221946591 0.000000428259 -1466.03222022285 -0.000000756942 -1466.03222023832 -0.000000015473 -1466.03222024040 -0.000000002079 -1466.03222024077 -0.000000000369 -1466.03222024089 -0.000000000115 -1466.03222024088 0.000000000008 -1466.03222024 18 1.460353378681e+03 -7.604650782219e+03 2.592068863862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20950829e+00 1.28835068e+00 1.46830296e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004218868 -0.040147582 -0.000029078 0.008321470 0.008823808 -0.000177108 0.007225383 0.005564197 0.003462015 -0.005197074 0.007761774 -0.001376900 0.003594741 -0.006266430 0.001013587 -0.006993433 -0.002362059 -0.002378223 -0.000980563 -0.006122984 -0.012788473 0.018711177 -0.001657131 0.003841133 0.001064326 0.000770249 -0.009018017 -0.014333432 -0.005765689 -0.004514116 0.000012370 -0.023366165 -0.003145095 -0.006234517 0.005324521 -0.001827009 -0.000084518 0.003871008 -0.004218426 0.006748007 -0.007658754 -0.000828184 -0.004914042 0.001231050 0.004226345 -0.003036159 0.003233253 0.001654151 0.001320526 -0.002590506 0.002227972 -0.018295322 0.014455848 -0.005299068 0.000894142 0.048944658 0.002112561 -0.007559100 -0.000829742 0.010239403 -0.001965134 -0.000453965 -0.000664779 -0.006490057 -0.017208096 -0.002967816 0.006873895 0.008637736 0.002640624 0.003119587 -0.006861132 0.000693143 0.010989802 -0.002195650 0.003466258 0.003223825 -0.001914769 0.005398257 0.004009673 0.009251996 0.005196473 -0.002232888 0.003541897 -0.000736032 -0.000162075 0.003914744 -0.004658199 0.001383725 -0.001382401 -0.001452548 -0.004084078 0.003151227 0.001783207 -0.000148424 -0.003761029 0.003502122 -0.001390711 -0.007102521 -0.000741136 -0.001647474 -0.004001956 0.000799738 -0.001979264 0.003564125 -0.001207353 0.001854139 -0.000648356 0.003898645 -0.003282766 0.005559819 -0.000792612 -0.000844961 0.005627544 0.000044852 0.002357042 0.003129602 0.000906938 0.000792186 -0.003263114 0.000090827 0.005141106 -0.000799024 0.001621921 0.048944658 0.008150329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1466.04223957720 -1466.04239218265 -0.000152605451 -1466.04239050591 0.000001676741 -1466.04268764863 -0.000297142720 -1466.04268611951 0.000001529122 -1466.04268877552 -0.000002656007 -1466.04268954192 -0.000000766400 -1466.04268957921 -0.000000037297 -1466.04268958173 -0.000000002516 -1466.04268958220 -0.000000000470 -1466.04268958224 -0.000000000044 -1466.04268958219 0.000000000050 -1466.04268958 12 1.459874126768e+03 -7.570614372207e+03 2.575232992943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74385 1.22400 0.97492 1.00970 1.09639 0.90605 1.80361 1.78166 1.80199 0.22706 0.22892 0.22778 0.93647 0.65425 0.90902 0.95479 0.56651 0.96837 1.15924 0.83094 0.83289 0.70542 0.98928 0.97916 1.10834 0.10786 0.03947 0.39151 1.15982 0.83027 0.88668 0.77866 0.97165 1.03637 0.89552 0.06102 0.18635 0.28242 1.15969 0.83036 0.88095 0.73900 1.04544 0.97157 0.92852 0.10751 0.00257 0.28656 1.15907 0.83117 0.81917 0.75810 0.98649 1.00063 1.14858 0.12402 0.18482 0.42559 1.15962 0.83043 0.87515 0.72981 1.08282 0.95265 0.93027 0.17833 -0.03128 0.29735 1.17427 0.81417 0.72893 0.74627 0.77157 0.97067 0.91420 0.07132 0.25357 0.14282 1.17425 0.81403 0.76658 0.25870 0.86791 0.88729 0.84668 0.04240 -0.03645 0.19566 1.17438 0.81405 0.75436 0.37613 0.85704 0.87961 0.85367 -0.03018 -0.12119 -0.06523 1.17418 0.81393 0.74836 0.42015 0.91908 0.85308 0.87725 0.01702 0.09179 0.22890 1.17440 0.81417 0.77868 0.44077 0.88237 0.86423 0.82114 0.11850 0.12357 0.20442 1.17434 0.81403 0.77296 0.25343 0.88698 0.87694 0.80445 0.08304 -0.03451 0.16525 1.17440 0.81404 0.75244 0.54968 0.85926 0.87265 0.87811 0.12573 0.18953 0.19818 1.17439 0.81401 0.75277 0.56645 0.87147 0.87614 0.86498 0.18927 0.17152 0.07917 1.17444 0.81405 0.75976 0.39320 0.84581 0.86359 0.85514 -0.03196 -0.09227 -0.02438 1.17440 0.81405 0.75231 0.54776 0.86883 0.87499 0.86578 0.21916 0.17066 0.12842 1.17439 0.81404 0.75106 0.55906 0.85442 0.87904 0.87843 0.09064 0.17332 0.18357 1.17439 0.81410 0.76581 0.31067 0.80585 0.95375 0.81101 -0.07416 -0.20146 0.17572 1.17438 0.81427 0.76340 0.54873 0.88229 0.81549 0.82974 0.30772 -0.00090 0.23266 1.17419 0.81432 0.72346 0.73133 0.90383 0.93296 0.89542 0.20088 0.24571 0.18107 1.17434 0.81411 0.74746 0.55377 0.90899 0.91552 0.80257 0.12469 0.16416 0.24995 1.17435 0.81406 0.75316 0.55153 0.92624 0.92116 0.77915 0.05766 0.13917 0.22115 1.17442 0.81416 0.75688 0.51379 0.90478 0.93068 0.76827 0.04694 0.06060 0.22699 1.17442 0.81411 0.75580 0.53596 0.90241 0.93893 0.76047 0.00460 0.11127 0.22246 1.17440 0.81419 0.75402 0.52954 0.92283 0.90597 0.77851 0.15510 -0.02035 0.24029 0.51267 0.25772 0.50684 0.23101 0.51177 0.21961 0.51641 0.25807 0.51225 0.22108 0.51638 0.25167 0.51541 0.25055 0.48827 0.17015 0.50759 0.25950 0.51123 0.26466 0.50724 0.25806 0.51540 0.25934 0.50578 0.17400 0.51597 0.25702 0.51560 0.25646 0.51565 0.25495 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.015332 -0.144114 -0.088761 0.047826 -0.437644 -0.005151 -0.587791 0.182946 0.507360 -0.143734 -0.222239 0.203085 -0.414030 -0.360171 0.442609 -0.416375 -0.357958 0.464335 -0.367783 -0.803166 -0.455556 -0.337631 -0.197506 -0.220433 -0.254509 0.229618 0.262151 0.268624 0.225525 0.266675 0.231954 0.234044 0.341582 0.232917 0.224109 0.234697 0.225261 0.320213 0.227013 0.227935 0.229404 0.00000 -1.24115561e+00 1.49612478e+00 1.64532199e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1547 3.8028 0.4182 4.9586 -124.3962 -153.4333 -148.9075 -1.1810 1.8348 -6.5715 17.8494 -11.1876 -6.6618 -1.1810 1.8348 -6.5715 -8.1298 100.3631 7.6673 0.5888 71.0287 78.2657 -51.9534 25.4546 15.4210 23.5177 -13273.0017 -2343.2541 -1301.0677 -21.7375 75.4084 129.1029 -94.9116 11.9317 -77.5843 -2583.7953 -2589.2746 -612.0566 -68.2727 73.4539 42.9576 0 -1466.0426896 4.436E-9 9.92E-5 13.2706214,-8.3177221,-4.9528993,-0.8780096,1.3640959,-4.8857668 C01 [X(C19H16Cl1N5)] -1.2411556 1.4961248 0.1645322 @ -0.000019665 0.000262404 -0.000032529 0.000239624 -0.000288420 -0.000024778 -0.000195665 -0.000290812 -0.000210819 -0.000134452 0.000228564 -0.000072060 -0.000145640 0.000125937 -0.000035576 -0.000066689 0.000013638 -0.000057812 -0.000021262 0.000050434 0.000016051 0.000080775 0.000149999 0.000004684 0.000080627 -0.000007539 -0.000116963 0.000065341 -0.000297586 0.000072533 -0.000008340 0.000224494 0.000206562 -0.000079166 0.000034382 -0.000052968 -0.000028064 0.000086951 -0.000036841 0.000112152 -0.000052797 -0.000037408 -0.000117519 0.000035239 0.000109801 -0.000033561 0.000041924 -0.000043791 0.000039021 -0.000064937 0.000034796 0.000157042 -0.000123987 0.000038338 0.000084138 -0.000171883 0.000182593 0.000128880 -0.000019409 -0.000120512 -0.000163672 0.000043436 -0.000043013 -0.000201399 -0.000000767 -0.000060191 0.000041340 0.000080187 0.000017840 0.000088467 -0.000106333 0.000025783 0.000098941 -0.000025451 0.000030401 -0.000034008 -0.000055992 0.000028357 0.000006722 0.000109891 0.000070352 -0.000092810 0.000023996 -0.000047214 -0.000017024 0.000062336 -0.000062093 0.000020150 -0.000052331 0.000012031 -0.000045732 0.000046460 -0.000010796 0.000014785 -0.000056151 0.000036963 0.000064244 -0.000131613 0.000016750 -0.000056281 -0.000080088 0.000001211 -0.000067876 0.000081751 -0.000011029 0.000037942 0.000001556 0.000095128 -0.000012614 0.000069291 -0.000002538 0.000075513 0.000052748 0.000034350 0.000027114 0.000055961 0.000010131 0.000012922 -0.000042188 0.000008188 0.000065696 -0.000013295 0.000026087 333.68979999999976 AuxInfo=1/0/N:20,25,23,24,21,22,16,17,13,14,7,11,15,9,18,10,12,8,19,1,3,5,6,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2/rA:41ClNN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;;s13s15;s14s15;s5;s1s4s6;s15;s18;s18;s21;s22;s23s24;s7;s7;s11;s13;s14;s16;s17;s5;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000189901 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H16ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.68979999999976 0 1 AuxInfo=1/0/N:20,25,23,24,21,22,16,17,13,14,7,11,15,9,18,10,12,8,19,1,3,5,6,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2/rA:41ClNN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;;s13s15;s14s15;s5;s1s4s6;s15;s18;s18;s21;s22;s23s24;s7;s7;s11;s13;s14;s16;s17;s5;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4706.inp" -scrdir="/scratch/" chk=000189901-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 000189901 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000320 0.000117 0.099761 0.026343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.565473e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2069.4646599847 290 676 290 91 91 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.68979999999976 AuxInfo=1/0/N:20,25,23,24,21,22,16,17,13,14,7,11,15,9,18,10,12,8,19,1,3,5,6,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2/rA:41ClNN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;;s13s15;s14s15;s5;s1s4s6;s15;s18;s18;s21;s22;s23s24;s7;s7;s11;s13;s14;s16;s17;s5;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.172644 0.000000 5.887905 2.299299 0.000000 2.689797 2.488469 3.645515 0.000000 5.097030 4.653335 3.036761 4.249485 0.000000 2.686233 4.093346 3.766283 2.452400 2.414842 0.000000 5.687475 1.484472 3.733578 3.110499 6.098919 5.230810 0.000000 3.922975 1.395614 2.328162 1.368275 3.684509 2.719602 2.560549 0.000000 6.243000 2.513507 4.509310 3.853074 6.836008 5.951750 1.524033 3.442338 0.000000 4.506097 2.240674 1.403938 2.483700 2.415028 2.404986 3.686024 1.418476 4.504487 0.000000 6.151753 1.402867 1.349000 3.578414 4.296262 4.506337 2.598671 2.237555 3.402197 2.166612 0.000000 3.981306 3.579342 2.588094 2.875533 1.374211 1.374127 4.947161 2.427132 5.711002 1.429641 3.580827 0.000000 7.649559 3.517706 5.219085 5.224470 7.821177 7.212949 2.556427 4.649029 1.413917 5.524931 4.006348 6.816975 0.000000 5.638651 3.220500 5.072256 3.666687 6.893511 5.709754 2.553045 3.644981 1.418904 4.754994 4.232365 5.714305 2.438262 0.000000 7.990434 5.156742 6.699804 6.086601 8.781605 7.938522 4.387020 5.857114 2.862997 6.737496 5.761514 7.770932 2.463339 2.465841 0.000000 8.412803 4.730154 6.273255 6.183935 8.727050 8.101621 3.857541 5.717386 2.456540 6.550439 5.168938 7.756939 1.413990 2.817502 1.416675 0.000000 6.636962 4.507537 6.145567 4.935729 7.902185 6.795099 3.849475 4.931027 2.453496 5.910530 5.339384 6.804261 2.812472 1.408787 1.421292 2.432941 0.000000 5.532855 6.033981 4.445309 5.310133 1.421558 3.061398 7.455117 4.969838 8.167083 3.795024 5.717331 2.547223 9.185955 8.107995 10.002119 10.041428 9.062142 0.000000 1.822511 3.593941 4.066460 1.350200 3.621815 1.353829 4.427901 2.237164 5.121211 2.684186 4.408189 2.338247 6.476371 4.786742 7.149946 7.363295 5.929681 4.409074 0.000000 9.142868 6.632218 8.033507 7.444554 9.990189 9.177237 5.905922 7.268499 4.381914 8.081768 7.163053 9.038654 3.860694 3.856342 1.518938 2.558990 2.555685 11.147753 8.420274 0.000000 6.954800 7.012303 5.115057 6.609235 2.420542 4.458666 8.479336 6.104142 9.175120 4.798513 6.456002 3.756191 10.074002 9.204572 10.941246 10.909428 10.108077 1.422439 5.794433 12.045669 0.000000 4.944244 6.687482 5.468156 5.430877 2.505124 2.982243 8.006436 5.447365 8.700003 4.534585 6.633428 3.118735 9.842297 8.463465 10.481959 10.664482 9.404258 1.420937 4.276155 11.598509 2.459127 0.000000 7.736007 8.365891 6.519004 7.763384 3.722807 5.459169 9.820171 7.388223 10.503552 6.134356 7.856737 4.984294 11.432579 10.454535 12.200061 12.235543 11.323458 2.455125 6.812881 13.258584 1.408311 2.837626 0.000000 6.005680 8.096092 6.794816 6.794169 3.771215 4.342459 9.417096 6.857559 10.093714 5.928604 8.000251 4.522177 11.230114 9.812682 11.792828 12.019111 10.704265 2.442431 5.586176 12.856725 2.814410 1.411115 2.439574 0.000000 7.334525 8.852494 7.256897 7.852307 4.258332 5.421213 10.249169 7.722003 10.927299 6.620786 8.548758 5.303228 11.969882 10.737529 12.600645 12.755435 11.603937 2.838811 6.734129 13.643892 2.448021 2.462333 1.414665 1.413595 0.000000 6.613996 2.101586 4.053597 4.034135 6.675143 6.038679 1.104210 3.351595 2.176745 4.288233 2.784674 5.623661 2.662331 3.456727 4.892288 4.069146 4.621752 8.061839 5.319497 6.387071 8.993827 8.712419 10.361470 10.119306 10.878967 0.000000 5.058529 2.077976 4.341145 2.722142 6.310751 5.061948 1.104547 2.650341 2.176084 3.975630 3.392448 5.048095 3.354407 2.779999 4.887075 4.549093 4.139253 7.588346 4.058304 6.378892 8.724383 7.964967 10.010376 9.360195 10.303758 1.789446 0.000000 7.197984 2.183176 2.161923 4.575822 5.198582 5.589076 2.908856 3.275092 3.549652 3.225069 1.087663 4.614842 3.764071 4.607019 5.741348 4.921057 5.585076 6.606094 5.478746 7.101408 7.207204 7.610052 8.615508 8.951232 9.409001 2.740911 3.865141 0.000000 8.282922 3.695658 5.249672 5.731550 8.072857 7.666904 2.766104 4.996964 2.179255 5.765620 3.947819 7.142012 1.097592 3.436447 3.451297 2.175761 3.910005 9.475996 7.002278 4.733624 10.284494 10.232480 11.673067 11.627272 12.298132 2.420660 3.648253 3.450326 0.000000 4.574629 3.166122 4.978648 2.847181 6.384064 4.908058 2.750504 3.172128 2.178495 4.365945 4.339512 5.128723 3.432074 1.096883 3.457641 3.914361 2.177653 7.515192 3.879664 4.732435 8.706169 7.722109 9.899638 9.052161 10.063210 3.802161 2.640308 4.940391 4.343357 0.000000 9.498709 5.594878 6.994796 7.222096 9.570806 9.098264 4.731002 6.671270 3.445208 7.421739 5.865569 8.669689 2.175829 3.913881 2.175828 1.096414 3.429599 10.899080 8.407060 2.764891 11.690626 11.594109 13.029041 12.943103 13.618930 4.752028 5.475307 5.443908 2.496955 5.010729 0.000000 6.526190 5.259476 6.792222 5.237660 8.196363 6.935718 4.721532 5.440763 3.443015 6.394996 6.134305 7.103640 3.909309 2.169584 2.179613 3.428816 1.096871 9.245174 6.059979 2.756414 10.328868 9.453348 11.466924 10.690691 11.640741 5.583079 4.863230 6.489010 5.006845 2.499675 4.339128 0.000000 5.955617 4.585142 2.583721 4.729211 1.026352 3.279505 6.068383 3.889472 6.797070 2.482332 3.927481 2.008880 7.634914 7.015315 8.735476 8.552652 7.999516 2.085146 4.346590 9.942982 2.531857 3.390118 3.937657 4.527563 4.759696 6.523276 6.438627 4.686407 7.781999 6.655187 9.314098 8.394509 0.000000 9.251867 7.224049 8.786148 7.773220 10.625353 9.594637 6.389528 7.776221 4.892234 8.702159 7.908742 9.599605 4.519766 4.200088 2.179256 3.307370 2.860557 11.750459 8.733036 1.105811 12.724316 12.091792 13.909997 13.338358 14.204218 6.910990 6.697286 7.919541 5.424693 4.951545 3.558971 2.780390 10.662652 0.000000 10.102867 7.175859 8.523424 8.254442 10.675762 10.011297 6.399591 7.958340 4.899734 8.726240 7.582274 9.769490 4.077969 4.645666 2.180779 2.666668 3.474741 11.875797 9.286398 1.103198 12.708442 12.415264 13.951881 13.687457 14.417545 6.717781 6.963387 7.365708 4.756303 5.612493 2.410746 3.826653 10.540900 1.785384 0.000000 9.170231 6.896793 8.051910 7.595340 9.794115 9.086134 6.385176 7.404453 4.888497 8.081459 7.332610 8.932703 4.495871 4.222114 2.178265 3.277238 2.893884 10.875493 8.441428 1.106143 11.720594 11.317489 12.880936 12.517826 13.260149 6.958120 6.895753 7.329271 5.392452 4.988211 3.512614 2.846298 9.751574 1.778290 1.784561 0.000000 7.581080 6.862357 4.760571 6.857207 2.626013 4.957901 8.346375 6.144648 9.032599 4.753958 6.105496 3.992101 9.807554 9.193582 10.792068 10.648992 10.081773 2.186940 6.229316 11.896618 1.097832 3.453487 2.174474 3.912242 3.441491 8.764020 8.714344 6.727324 9.929973 8.815271 11.355460 10.393624 2.283335 12.648188 12.479368 11.581998 0.000000 3.884830 6.255804 5.403603 4.674406 2.753001 2.255938 7.468400 4.925419 8.152649 4.262956 6.426641 2.850294 9.376461 7.827143 9.947635 10.195183 8.789147 2.175102 3.419407 11.077648 3.444291 1.091042 3.928608 2.187988 3.455966 8.239867 7.309411 7.465030 9.828876 7.001592 11.173781 8.791627 3.761332 11.493271 11.940944 10.844672 4.349940 0.000000 8.820484 9.162493 7.181862 8.740591 4.588431 6.492299 10.635488 8.272570 11.308561 6.961116 8.530742 5.910975 12.162698 11.315573 12.963806 12.952097 12.156259 3.444268 7.844911 13.995978 2.168566 3.933011 1.095406 3.436335 2.182138 11.121347 10.890716 9.203793 12.353018 10.818366 13.694451 12.327253 4.616014 14.693879 14.643960 13.590426 2.494429 5.023964 0.000000 5.957857 8.725140 7.628214 7.164910 4.662054 4.764016 9.970217 7.419109 10.628176 6.640661 8.769957 5.211582 11.827184 10.245765 12.279303 12.591157 11.117166 3.430811 5.874065 13.316389 3.910097 2.163900 3.434307 1.095698 2.177454 10.721991 9.811999 9.762642 12.281102 9.408664 13.553728 11.019608 5.499278 13.722285 14.197538 12.976748 5.007929 2.508408 4.345516 0.000000 8.186007 9.942400 8.346602 8.879890 5.353137 6.434462 11.332331 8.797664 12.001281 7.713051 9.642203 6.385184 13.049783 11.777031 13.628134 13.815458 12.617531 3.933764 7.721884 14.639673 3.440882 3.452772 2.182672 2.183327 1.094957 11.968002 11.366456 10.495676 13.388515 11.082860 14.680002 12.613104 5.833553 15.185927 15.425395 14.224222 4.346242 4.360953 2.518948 2.514427 0.000000 C19H16ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.68979999999976 AuxInfo=1/0/N:20,25,23,24,21,22,16,17,13,14,7,11,15,9,18,10,12,8,19,1,3,5,6,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2/rA:41ClNN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;;s13s15;s14s15;s5;s1s4s6;s15;s18;s18;s21;s22;s23s24;s7;s7;s11;s13;s14;s16;s17;s5;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3853086 0.0870649 0.0804217 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= 17391 NPrTT= 88982 LenC2= 13731 LenP2D= 42334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.99D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 263 263 264 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1465.69860980757 -1465.74898688807 -0.050377080500 -1465.98487458808 -0.235887700007 -1465.98963670239 -0.004762114308 -1466.03697127904 -0.047334576655 -1466.04199865931 -0.005027380263 -1466.04249559002 -0.000496930717 -1466.04257646196 -0.000080871940 -1466.04258427445 -0.000007812490 -1466.04263139525 -0.000047120800 -1466.04263162358 -0.000000228330 -1466.04263173745 -0.000000113871 -1466.04263203456 -0.000000297102 -1466.04263204928 -0.000000014722 -1466.04263205037 -0.000000001088 -1466.04263205051 -0.000000000143 -1466.04263205054 -0.000000000028 -1466.04263205 17 1.459874585937e+03 -7.570615540839e+03 2.575233662867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 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= 42195 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563458. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 8.90D+02 2.20D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.33D+02 3.01D+00. 123 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.12D+00 1.97D-01. 123 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.60D-03 5.61D-03. 101 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 5.18D-07 5.98D-05. 20 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 5.07D-11 5.31D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 7.96D-15 6.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 616 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.405 -9.590 250.993 -29.797 17.558 163.187 650.312 -28.638 542.608 -84.688 50.166 293.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4459.500S 2017-10-24T01:17:33.000+02:00 -100.69757 -14.08091 -14.05561 -14.02291 -14.01837 -14.01603 -10.02272 -10.01055 -9.99043 -9.98228 -9.96467 -9.95924 -9.94993 -9.92640 -9.92553 -9.91781 -9.91305 -9.91239 -9.91196 -9.91090 -9.91048 -9.90630 -9.90424 -9.89957 -9.89906 -9.17661 -7.00258 -6.98901 -6.98774 -0.97245 -0.93098 -0.89778 -0.84691 -0.82522 -0.78888 -0.77971 -0.76785 -0.72699 -0.71042 -0.68449 -0.68316 -0.67852 -0.66934 -0.62384 -0.61542 -0.59937 -0.57194 -0.56077 -0.55755 -0.54025 -0.53409 -0.51309 -0.49710 -0.47831 -0.47454 -0.46439 -0.44627 -0.43392 -0.43041 -0.42279 -0.41919 -0.41497 -0.39799 -0.39209 -0.39116 -0.38578 -0.38083 -0.37967 -0.37555 -0.37253 -0.36765 -0.36111 -0.34181 -0.32466 -0.32217 -0.32115 -0.31471 -0.30553 -0.30407 -0.28581 -0.28171 -0.27146 -0.26605 -0.25086 -0.24812 -0.23513 -0.23080 -0.22791 -0.22419 -0.21734 -0.19141 -0.08054 -0.05598 -0.04841 -0.04596 -0.03825 -0.02705 -0.01333 -0.01107 0.05773 0.07021 0.07580 0.07946 0.08589 0.09086 0.09306 0.10003 0.10452 0.10680 0.11874 0.12448 0.13048 0.13271 0.13667 0.13742 0.14365 0.14819 0.15482 0.16132 0.16764 0.17311 0.17407 0.17747 0.18121 0.18614 0.20166 0.20783 0.21447 0.22349 0.22535 0.23460 0.23693 0.23945 0.24535 0.24800 0.25551 0.25934 0.26514 0.26829 0.27351 0.27955 0.28446 0.28808 0.29293 0.30086 0.30825 0.31394 0.31844 0.32265 0.32792 0.32909 0.33180 0.33932 0.34213 0.34566 0.34586 0.35289 0.35835 0.36012 0.36515 0.37576 0.37847 0.37975 0.38188 0.38642 0.39404 0.39469 0.40102 0.40360 0.40468 0.40962 0.41376 0.42318 0.42701 0.42940 0.43903 0.44648 0.45230 0.45489 0.46908 0.47379 0.48418 0.49227 0.49938 0.50095 0.50946 0.51650 0.53401 0.54464 0.55339 0.57150 0.58103 0.59001 0.60240 0.60492 0.61167 0.62015 0.62533 0.62924 0.63652 0.64427 0.65139 0.65632 0.65820 0.68266 0.68933 0.70692 0.70861 0.71775 0.72906 0.73013 0.74732 0.76240 0.76963 0.78335 0.80796 0.82093 0.83342 0.85546 0.87277 0.88745 0.89311 0.90337 0.91114 0.91618 0.94560 0.94844 0.95086 0.96487 0.98034 1.00103 1.00443 1.01235 1.01898 1.03546 1.04735 1.05876 1.06543 1.08895 1.10507 1.11369 1.12653 1.14060 1.17122 1.18099 1.18910 1.19710 1.21575 1.22752 1.26730 1.28592 1.30667 1.35058 1.36870 1.38865 1.43146 1.44679 1.47776 1.48582 1.51918 1.56584 5.88208 5.90794 5.91349 8.84244 22.28302 22.31183 22.37021 22.43165 22.48050 22.52099 22.54963 22.55691 22.56539 22.57382 22.59635 22.62775 22.63351 22.65439 22.67665 22.69294 22.72285 22.77161 22.77897 31.47085 31.49188 31.51547 31.54242 31.55175 217.74818 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.015304 -0.144007 -0.088774 0.048013 -0.437588 -0.004968 -0.587860 0.182722 0.507243 -0.143721 -0.222165 0.202930 -0.413998 -0.360128 0.442663 -0.416278 -0.358018 0.464351 -0.367953 -0.803161 -0.455568 -0.337606 -0.197505 -0.220429 -0.254536 0.229620 0.262210 0.268610 0.225506 0.266657 0.231945 0.234048 0.341578 0.232901 0.224102 0.234677 0.225263 0.320158 0.227018 0.227919 0.229429 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 23 24 25 Cl N N N N N C C C C C C C C C C C C C C C C C C C -0.015304 -0.144007 -0.088774 0.048013 -0.096009 -0.004968 -0.096030 0.182722 0.507243 -0.143721 0.046446 0.202930 -0.188491 -0.093471 0.442663 -0.184333 -0.123970 0.464351 -0.367953 -0.111480 -0.230304 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