Gaussian 09 GINC-KIMIK2070 CBGUSER 000203483 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 271.64029999999985 0 1 AuxInfo=1/0/N:16,17,13,14,15,19,8,9,6,7,18,20,11,12,10,1,4,5,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:37ClNNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s3;s4s10;s11;s11;s10;s13;s14;s5s12;s5s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32621.inp" -scrdir="/scratch/" chk=000203483.chk nprocshared=4 mem=3GB #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 000203483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 6 7 10 8 9 11 12 36 37 18 19 8 21 22 9 23 24 25 26 27 28 12 15 13 14 18 16 29 17 30 19 31 20 32 20 33 34 35 1.7252 1.4983 1.5028 1.451 1.4962 1.4966 1.4212 1.417 1.0126 1.0176 1.3525 1.3554 1.5423 1.1128 1.1117 1.5407 1.1133 1.1125 1.1132 1.1144 1.1148 1.113 1.4259 1.3995 1.4168 1.4169 1.4184 1.3922 1.0894 1.392 1.0896 1.4046 1.0877 1.3967 1.0908 1.3969 1.0908 1.0956 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 9 12 12 36 18 2 2 2 8 8 21 2 2 2 9 9 23 3 3 3 6 6 25 3 3 3 7 7 27 2 2 12 3 3 13 4 4 10 11 11 16 11 11 17 10 10 19 13 13 20 14 14 20 5 5 12 5 5 15 1 1 16 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 7 10 10 9 11 11 36 37 37 19 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 12 15 15 13 14 14 10 18 18 16 29 29 17 30 30 19 31 31 20 32 32 20 33 33 12 34 34 15 35 35 16 17 17 110.1322 114.0449 111.5317 110.7776 117.7573 117.7117 114.6154 114.178 110.9172 118.2294 108.5168 113.0353 108.4991 109.609 109.5387 107.5954 109.0009 108.6986 112.2329 109.6377 110.0543 107.1713 109.2823 111.4711 109.5974 110.1095 108.9438 107.3874 109.5187 109.4997 111.3989 108.8821 110.138 107.3461 117.1758 124.2456 118.5272 120.5259 120.4651 118.7426 121.933 120.095 117.7752 120.5925 120.2607 119.1402 120.5922 120.2491 119.1514 119.4498 120.8866 119.6629 119.3184 120.3474 120.3341 119.3187 120.3501 120.3312 123.2476 116.0231 120.7287 122.7679 116.1786 121.0532 119.2843 119.2819 121.4338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 36 36 37 37 19 19 18 18 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 15 15 2 2 12 12 3 3 14 14 3 3 13 13 4 4 10 10 11 11 29 29 11 11 30 30 10 10 31 31 13 13 32 32 14 14 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 18 18 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 8 21 22 8 21 22 9 23 24 9 23 24 12 15 12 15 6 25 26 6 25 26 7 27 28 7 27 28 13 14 13 14 10 18 10 18 12 34 15 35 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 4 18 4 18 19 31 19 31 16 29 16 29 17 30 17 30 5 34 5 34 20 32 20 32 20 33 20 33 5 35 5 35 1 17 1 17 1 16 1 16 61.3063 -60.4964 -179.7481 -172.423 65.7742 -53.4775 -60.7138 179.8279 61.4645 171.6128 52.1545 -66.2088 147.4488 -29.9019 -87.0161 95.6331 59.574 -62.3651 178.8909 -160.8092 77.2517 -41.4923 -58.8309 -178.1566 63.2579 161.5319 42.2062 -76.3793 24.3357 -161.6666 161.1595 -24.8428 -155.6326 29.5803 -26.1265 159.0864 -0.1476 179.5709 -0.0987 -179.9114 -59.988 62.7673 -179.7085 63.8872 -173.3574 -55.8332 -178.2767 -55.5214 62.0028 58.5331 178.2385 -64.3073 177.4065 -62.8881 54.566 -64.9511 54.7543 172.2084 8.0038 -177.0933 -174.4886 0.4142 176.6695 -3.627 -0.648 179.0555 173.7704 -5.2821 -0.3293 -179.3818 -173.774 5.2362 0.3294 179.3396 174.9859 -4.7197 -0.0145 -179.7202 0.3358 -179.7415 179.3988 -0.6784 -0.336 179.7309 -179.3569 0.71 0.5056 -179.6905 -179.2016 0.6022 179.6659 -0.3436 -0.2569 179.7336 -179.6658 0.3437 0.2673 -179.7232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63305 LenC2= 10549 LenP2D= 33901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.88D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00467 0.00554 0.00680 0.00758 0.00923 0.01305 0.01558 0.01701 0.01722 0.01791 0.01843 0.01893 0.01996 0.02010 0.02025 0.02041 0.02047 0.02114 0.02146 0.02149 0.02157 0.02175 0.02282 0.02361 0.02532 0.03067 0.04048 0.04293 0.04719 0.05276 0.05542 0.05979 0.06024 0.07646 0.08329 0.08826 0.08885 0.08982 0.09133 0.09512 0.12211 0.13271 0.15075 0.15415 0.15788 0.15949 0.15983 0.16011 0.16017 0.16028 0.16081 0.16683 0.18627 0.19646 0.20681 0.21970 0.22172 0.22394 0.22884 0.23218 0.24479 0.24935 0.24975 0.25413 0.26044 0.27200 0.28299 0.29867 0.30531 0.31525 0.31866 0.32039 0.32196 0.32249 0.32304 0.32324 0.32394 0.32422 0.32768 0.34144 0.34235 0.34510 0.34681 0.34724 0.35030 0.35150 0.37112 0.37583 0.39620 0.39894 0.40835 0.41985 0.43006 0.43646 0.44219 0.44516 0.45067 0.45458 0.46006 0.47241 0.47475 0.49999 0.52014 0.52607 RFO step: Lambda=-8.17255478D-07. 1 2 3 0.00204602 0.00000186 0.00000000 0.00000133 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.45280 2.79383 2.82138 2.71047 2.78978 2.80084 2.68119 2.64047 1.92294 1.92866 2.57449 2.57894 2.91158 2.10858 2.08666 2.90204 2.08443 2.10489 2.10742 2.08534 2.07997 2.10847 2.71438 2.67362 2.69903 2.70125 2.68687 2.66724 2.06562 2.66035 2.06711 2.67216 2.06818 2.65489 2.06764 2.66184 2.06751 2.07588 2.06971 1.92063 2.04997 2.01696 1.97424 2.08083 2.08636 2.08071 2.04378 2.05993 2.04701 1.92597 1.94502 1.90312 1.89451 1.90285 1.89164 1.91912 1.90713 1.91882 1.91774 1.91138 1.88941 1.94196 1.94437 1.90381 1.90374 1.87918 1.88889 1.94358 1.92145 1.92088 1.89767 1.90118 1.87766 2.06282 2.16512 2.05462 2.12519 2.10855 2.04898 2.09289 2.13355 2.05673 2.11796 2.10890 2.05609 2.11973 2.10413 2.05885 2.09192 2.10607 2.08505 2.08569 2.09527 2.10210 2.08496 2.09660 2.10153 2.16795 2.02623 2.08878 2.14655 2.02838 2.10821 2.08863 2.08558 2.10897 1.04201 -1.06415 3.13159 -2.88487 1.29215 -0.79530 -1.04292 3.13408 1.06281 2.86777 0.76158 -1.30969 2.74101 -0.36174 -1.22815 1.95228 0.90907 -1.21944 2.97967 -2.78156 1.37311 -0.71096 -0.91487 -3.02102 1.19532 2.77768 0.67153 -1.39532 -0.06577 3.04185 2.49144 -0.68412 -3.02702 0.10746 -0.35684 2.77764 0.00798 -3.11076 -0.03280 3.11992 -0.96882 1.18309 -3.05415 1.16730 -2.96397 -0.91803 -3.05856 -0.90664 1.13930 0.96896 3.08902 -1.15272 3.06874 -1.09439 0.94706 -1.14125 0.97881 3.02025 -0.02918 3.11922 3.07606 -0.05872 3.13984 -0.02003 0.03692 -3.12295 3.09623 -0.06940 -0.01250 3.10505 -3.10585 0.00188 0.00321 3.11094 -3.09648 0.02149 0.03814 -3.12708 0.01321 3.13858 -3.10505 0.02032 0.00525 3.13201 -3.10332 0.02343 0.01000 3.13997 -3.11354 0.01643 3.13441 -0.00434 0.00910 -3.12964 3.13967 -0.00476 0.01296 -3.13147 0.00006 -0.00004 -0.00001 -0.00003 -0.00021 -0.00004 -0.00026 0.00015 0.00006 0.00009 0.00002 0.00002 -0.00011 0.00002 -0.00004 -0.00006 -0.00004 0.00002 0.00003 0.00014 -0.00005 0.00004 0.00001 0.00002 0.00006 -0.00008 0.00001 0.00007 0.00000 0.00006 0.00003 0.00000 0.00002 0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00006 0.00011 -0.00019 0.00006 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00002 0.00003 0.00000 -0.00007 0.00001 0.00002 0.00002 -0.00003 -0.00004 0.00004 0.00000 -0.00006 0.00000 -0.00004 0.00006 0.00006 -0.00002 -0.00009 0.00000 0.00004 0.00005 0.00002 -0.00002 0.00004 -0.00004 0.00000 -0.00010 0.00005 0.00006 0.00005 -0.00005 0.00000 -0.00003 -0.00006 0.00008 -0.00004 -0.00003 0.00006 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00003 -0.00001 0.00005 0.00003 0.00000 0.00005 -0.00004 -0.00004 -0.00005 0.00004 0.00004 0.00004 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00004 0.00001 0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00001 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0.00002 -0.00002 -0.00004 0.00003 0.00001 -0.00011 -0.00043 -0.00058 0.00090 0.00058 0.00043 -0.00006 0.00029 0.00032 -0.00075 -0.00040 -0.00037 -0.00055 -0.00053 0.00026 0.00028 -0.00044 -0.00142 -0.00086 -0.00150 -0.00247 -0.00191 0.00016 -0.00004 0.00011 0.00152 0.00132 0.00147 -0.00148 -0.00186 -0.00240 -0.00278 -0.00032 -0.00037 -0.00053 -0.00059 -0.00003 0.00063 -0.00048 0.00058 0.00056 0.00110 0.00149 0.00089 0.00142 0.00181 0.00056 0.00109 0.00148 -0.00018 -0.00051 -0.00030 -0.00033 -0.00066 -0.00046 -0.00029 -0.00062 -0.00041 -0.00045 -0.00040 -0.00047 -0.00042 -0.00005 -0.00025 -0.00004 -0.00024 0.00003 -0.00020 0.00040 0.00017 -0.00025 -0.00028 -0.00063 -0.00065 0.00054 -0.00015 0.00048 -0.00020 0.00005 0.00011 0.00028 0.00034 0.00040 0.00020 0.00044 0.00024 0.00052 -0.00059 0.00072 -0.00039 0.00013 -0.00029 0.00007 -0.00035 -0.00035 0.00007 -0.00015 0.00027 0.00027 -0.00016 -0.00001 -0.00012 -0.00072 -0.00021 -0.00053 0.00027 0.00012 0.00017 0.00008 0.00001 -0.00052 0.00009 -0.00013 -0.00021 -0.00013 0.00006 0.00016 0.00045 -0.00013 0.00013 0.00003 0.00000 0.00027 -0.00016 0.00004 0.00021 -0.00004 0.00012 0.00011 0.00004 0.00008 0.00006 -0.00004 0.00014 -0.00002 -0.00001 0.00000 0.00003 -0.00011 0.00041 0.00043 -0.00075 0.00000 0.00010 0.00048 -0.00019 0.00002 0.00006 0.00018 0.00020 0.00014 -0.00054 -0.00007 0.00005 -0.00003 -0.00007 -0.00039 0.00043 0.00001 -0.00046 0.00029 -0.00077 0.00052 0.00062 -0.00018 -0.00064 -0.00029 0.00041 0.00038 0.00019 -0.00002 0.00021 -0.00023 0.00003 -0.00011 -0.00010 0.00018 0.00027 -0.00025 -0.00002 -0.00012 -0.00042 0.00054 -0.00015 -0.00040 0.00056 0.00000 -0.00003 0.00003 0.00001 0.00023 -0.00024 0.00015 0.00000 -0.00015 -0.00002 -0.00002 0.00003 -0.00003 0.00010 -0.00009 0.00005 0.00002 -0.00007 -0.00011 -0.00045 -0.00062 0.00043 0.00009 -0.00007 0.00015 0.00062 0.00067 -0.00013 0.00034 0.00039 -0.00097 -0.00124 -0.00058 -0.00085 0.00094 0.00039 0.00094 0.00039 -0.00016 0.00039 -0.00081 -0.00067 -0.00072 0.00000 0.00014 0.00009 -0.00159 -0.00265 -0.00206 -0.00312 -0.00051 -0.00051 0.00031 0.00032 0.00011 0.00086 -0.00065 0.00086 -0.00022 0.00019 0.00060 0.00013 0.00055 0.00095 -0.00017 0.00024 0.00065 0.00000 -0.00052 -0.00022 -0.00025 -0.00076 -0.00047 -0.00021 -0.00073 -0.00044 -0.00028 -0.00028 -0.00004 -0.00004 -0.00019 -0.00033 -0.00046 -0.00060 -0.00067 -0.00099 0.00036 0.00004 0.00028 0.00051 -0.00074 -0.00051 0.00022 -0.00055 0.00023 -0.00055 0.00012 0.00022 0.00045 0.00055 0.00062 0.00024 0.00042 0.00004 0.00084 -0.00073 0.00098 -0.00059 0.00045 -0.00026 0.00035 -0.00037 -0.00082 -0.00011 -0.00044 0.00027 3.45308 2.79367 2.82138 2.71035 2.78906 2.80063 2.68067 2.64074 1.92305 1.92884 2.57457 2.57895 2.91106 2.10867 2.08653 2.90183 2.08430 2.10495 2.10758 2.08578 2.07984 2.10860 2.71441 2.67362 2.69930 2.70108 2.68690 2.66745 2.06558 2.66047 2.06722 2.67220 2.06827 2.65495 2.06760 2.66198 2.06749 2.07587 2.06971 1.92066 2.04986 2.01736 1.97467 2.08008 2.08636 2.08081 2.04426 2.05975 2.04703 1.92603 1.94521 1.90332 1.89465 1.90231 1.89157 1.91917 1.90710 1.91875 1.91735 1.91181 1.88941 1.94150 1.94466 1.90304 1.90426 1.87980 1.88870 1.94294 1.92117 1.92128 1.89805 1.90137 1.87764 2.06303 2.16489 2.05465 2.12508 2.10845 2.04915 2.09316 2.13330 2.05671 2.11784 2.10848 2.05662 2.11958 2.10373 2.05940 2.09193 2.10604 2.08508 2.08571 2.09550 2.10187 2.08511 2.09660 2.10138 2.16793 2.02621 2.08881 2.14652 2.02848 2.10812 2.08868 2.08560 2.10890 1.04190 -1.06460 3.13097 -2.88444 1.29224 -0.79537 -1.04276 3.13470 1.06349 2.86764 0.76192 -1.30929 2.74003 -0.36298 -1.22873 1.95144 0.91001 -1.21904 2.98061 -2.78117 1.37296 -0.71057 -0.91568 -3.02169 1.19460 2.77768 0.67167 -1.39523 -0.06736 3.03921 2.48938 -0.68724 -3.02753 0.10695 -0.35653 2.77795 0.00808 -3.10990 -0.03345 3.12078 -0.96905 1.18328 -3.05355 1.16743 -2.96342 -0.91707 -3.05873 -0.90640 1.13995 0.96897 3.08850 -1.15294 3.06850 -1.09515 0.94659 -1.14146 0.97808 3.01981 -0.02945 3.11894 3.07603 -0.05876 3.13964 -0.02037 0.03645 -3.12356 3.09556 -0.07039 -0.01214 3.10509 -3.10557 0.00239 0.00248 3.11043 -3.09626 0.02093 0.03837 -3.12763 0.01333 3.13880 -3.10460 0.02087 0.00587 3.13225 -3.10290 0.02347 0.01084 3.13924 -3.11255 0.01585 3.13486 -0.00460 0.00945 -3.13001 3.13886 -0.00487 0.01252 -3.13120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000044 0.008362 0.002046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069767e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 6 7 10 8 9 11 12 36 37 18 19 8 21 22 9 23 24 25 26 27 28 12 15 13 14 18 16 29 17 30 19 31 20 32 20 33 34 35 1.8271 1.4784 1.493 1.4343 1.4763 1.4821 1.4188 1.3973 1.0176 1.0206 1.3624 1.3647 1.5407 1.1158 1.1042 1.5357 1.103 1.1139 1.1152 1.1035 1.1007 1.1158 1.4364 1.4148 1.4283 1.4294 1.4218 1.4114 1.0931 1.4078 1.0939 1.414 1.0944 1.4049 1.0941 1.4086 1.0941 1.0985 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 8 8 9 12 12 36 18 2 2 2 8 8 21 2 2 2 9 9 23 3 3 3 6 6 25 3 3 3 7 7 27 2 2 12 3 3 13 4 4 10 11 11 16 11 11 17 10 10 19 13 13 20 14 14 20 5 5 12 5 5 15 1 1 16 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 7 10 10 9 11 11 36 37 37 19 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 12 15 15 13 14 14 10 18 18 16 29 29 17 30 30 19 31 31 20 32 32 20 33 33 12 34 34 15 35 35 16 17 17 110.0437 117.4549 115.5631 113.1156 119.2227 119.5397 119.2161 117.0999 118.0255 117.2852 110.3499 111.4416 109.0408 108.5476 109.0255 108.3829 109.9576 109.2703 109.9405 109.8785 109.5139 108.2549 111.2661 111.4041 109.0805 109.0764 107.6689 108.2252 111.3588 110.0912 110.0582 108.7285 108.9298 107.5817 118.1908 124.0525 117.721 121.7643 120.8108 117.3977 119.9136 122.2434 117.8418 121.3502 120.831 117.8051 121.4515 120.558 117.9632 119.8585 120.6688 119.4645 119.5015 120.0502 120.4417 119.4594 120.1263 120.4088 124.2144 116.0944 119.6784 122.9882 116.2174 120.7914 119.6697 119.4951 120.835 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 36 36 37 37 19 19 18 18 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 15 15 2 2 12 12 3 3 14 14 3 3 13 13 4 4 10 10 11 11 29 29 11 11 30 30 10 10 31 31 13 13 32 32 14 14 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 18 18 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 8 21 22 8 21 22 9 23 24 9 23 24 12 15 12 15 6 25 26 6 25 26 7 27 28 7 27 28 13 14 13 14 10 18 10 18 12 34 15 35 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 4 18 4 18 19 31 19 31 16 29 16 29 17 30 17 30 5 34 5 34 20 32 20 32 20 33 20 33 5 35 5 35 1 17 1 17 1 16 1 59.7031 -60.9713 179.4269 -165.2911 74.0345 -45.5673 -59.7548 179.5695 60.8946 164.3111 43.6354 -75.0395 157.0481 -20.7264 -70.3678 111.8576 52.0861 -69.8686 170.7227 -159.3718 78.6735 -40.7352 -52.418 -173.0914 68.4868 159.1493 38.4759 -79.9459 -3.7683 174.2854 142.7491 -39.1973 -173.4353 6.1571 -20.4455 159.1469 0.457 -178.2334 -1.8795 178.7581 -55.5094 67.7863 -174.9899 66.8815 -169.8229 -52.599 -175.2425 -51.9469 65.277 55.5175 176.9878 -66.0459 175.826 -62.7037 54.2625 -65.3887 56.0816 173.0478 -1.6716 178.7182 176.2455 -3.3646 179.8993 -1.1479 2.1151 -178.9321 177.401 -3.9763 -0.7162 177.9065 -177.9521 0.1078 0.1841 178.2439 -177.4152 1.2311 2.1852 -179.1685 0.7566 179.8273 -177.9063 1.1643 0.3011 179.451 -177.8074 1.3425 0.573 179.9071 -178.3925 0.9416 179.5885 -0.2485 0.5215 -179.3154 179.8901 -0.2726 0.7426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.128148 4.660800 7.220079 3.867364 2.157614 3.413409 1.100675 4.606851 2.673342 5.106436 4.060330 2.596695 5.679596 5.021819 3.926856 6.431000 6.883224 4.957548 4.081487 4.911825 2.509442 2.465840 3.842777 4.218145 0.000000 7.173246 2.770467 2.139158 3.671745 6.672147 3.352119 2.171400 2.805940 1.115752 4.002176 2.957414 4.335189 3.982051 3.510407 5.261743 5.126596 4.762003 5.747928 6.446500 5.437163 4.035359 4.161607 2.465007 3.093152 2.718843 3.820768 1.788382 0.000000 4.952956 4.997151 2.749444 7.179204 9.126283 4.041733 5.119536 2.557731 4.071487 6.342348 2.198869 7.323787 1.093080 3.446021 6.980606 2.150891 3.914233 8.647945 8.366891 3.409034 4.411837 4.409791 6.056627 5.444791 2.579601 2.084883 4.628252 4.202067 0.000000 4.952738 5.070567 2.726373 6.652829 9.023893 5.034208 3.937947 4.191363 2.762596 6.345208 2.197669 7.028513 3.444915 1.093865 7.238447 3.914179 2.150024 8.345634 8.523078 3.411165 5.013716 6.073078 4.458858 3.884421 4.743447 4.575583 2.008270 3.394445 4.372537 0.000000 10.777184 2.787260 4.953942 4.628984 3.415305 2.658116 3.792837 4.184492 4.988827 2.186121 6.274082 3.445648 6.932672 7.227112 1.094435 8.288917 8.536894 3.852855 2.172505 8.995662 2.394522 2.484627 4.332704 3.623432 4.730469 4.536143 5.782825 5.511557 6.583266 7.104583 0.000000 2.935307 7.306990 4.660629 9.371420 11.522546 6.413051 7.144902 4.932705 5.869491 8.698441 3.463846 9.642191 2.176235 3.915254 9.355809 1.094148 3.438537 11.002605 10.758837 2.174530 6.620241 6.850279 8.018798 7.357050 4.981134 4.413844 6.054369 5.995565 2.469385 5.008291 8.911513 0.000000 2.934178 7.356407 4.648226 8.962265 11.443958 7.082964 6.356652 5.942078 5.048066 8.701200 3.463411 9.414916 3.916092 2.173712 9.556555 3.437678 1.094079 10.763655 10.887483 2.177438 7.048898 8.021145 6.893734 6.307319 6.360435 6.006010 4.393974 5.444007 5.008261 2.470024 9.314634 4.341944 0.000000 13.354998 4.643009 7.397051 2.720820 2.092677 5.889877 5.190491 7.035509 6.444936 3.449603 8.761592 2.185178 9.688379 9.437140 3.857633 11.048633 10.823538 1.098510 3.308007 11.551814 6.346107 5.873910 4.580826 5.667828 6.979769 7.947481 7.044290 6.305494 9.473281 9.014200 4.950454 11.795226 11.423645 0.000000 13.240902 4.696173 7.293688 5.278196 2.093479 5.022776 5.634860 6.557417 7.038192 3.446329 8.668020 3.882463 9.382228 9.552162 2.187397 10.758148 10.905981 3.305522 1.095241 11.443199 4.890505 4.692534 5.759872 5.516025 6.925465 6.989780 7.768204 7.415959 9.007220 9.301839 2.513127 11.382355 11.627134 4.178869 0.000000 11.584880 3.826247 6.017393 1.017574 4.030111 5.224373 4.073857 5.893172 4.878405 3.368888 7.224682 2.091852 8.154771 7.813249 4.525309 9.424373 9.123087 2.673406 4.750490 9.846518 5.944318 5.442324 3.326881 4.920937 5.629311 6.948569 5.433383 4.414110 8.042794 7.431797 5.500849 10.189072 9.698364 2.497031 5.821451 0.000000 9.935649 2.457232 4.344515 1.020605 4.509069 3.766244 2.755433 4.212403 3.316685 2.627647 5.537760 2.072024 6.416519 6.236167 4.011426 7.698026 7.541512 3.343974 4.739665 8.180282 4.600800 4.106189 2.335628 3.782011 3.925151 5.287800 4.044112 2.799861 6.298310 5.985705 4.757790 8.449773 8.203151 3.697224 5.821851 1.747295 0.000000 1.3384970 0.0971325 0.0940106 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 222 222 222 222 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63305 LenC2= 10538 LenP2D= 33783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.49D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 222 222 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1259.40800274255 -1259.49058386080 -0.082581118254 -1259.65097802163 -0.160394160825 -1259.65146637068 -0.000488349048 -1259.67134464758 -0.019878276909 -1259.67257472044 -0.001230072859 -1259.67264099069 -0.000066270250 -1259.67265112607 -0.000010135381 -1259.67276086629 -0.000109740219 -1259.67276430022 -0.000003433930 -1259.67276207652 0.000002223709 -1259.67276529028 -0.000003213760 -1259.67276533880 -0.000000048522 -1259.67276533926 -0.000000000465 -1259.67276533935 -0.000000000086 -1259.67276533937 -0.000000000022 -1259.67276534 16 1.254837073352e+03 -6.047465294835e+03 1.985297292581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.10934116e-02 -3.23723964e-01 -7.67163605e-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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.048006205 0.000490411 0.001905594 -0.001671144 0.008269882 0.011951036 -0.005513987 -0.008724556 -0.014088639 0.001244241 0.016134548 -0.003406678 -0.010998491 0.000682772 -0.000020737 -0.000002028 -0.004092846 -0.009670338 0.001353957 -0.010894368 -0.006853943 0.001738389 0.007930120 0.009359957 0.002335772 0.003960485 0.011840459 0.008006408 -0.008753978 -0.011032006 -0.012487060 0.003086248 0.004942525 -0.001703714 -0.014878013 0.002444044 -0.005703617 0.002251309 -0.002387381 -0.005864738 -0.003044770 0.000893177 -0.000715142 0.005306594 0.001347185 0.002873159 0.004391623 -0.003315699 0.002812810 -0.004987395 0.002431798 0.000760729 -0.000152948 0.000986406 -0.003424923 0.006129286 0.004153837 -0.023050205 -0.000088873 -0.000560228 0.002190335 -0.001901408 0.001268719 0.001299942 -0.003233887 0.002600341 0.001949874 0.004311898 -0.002002801 0.000364754 0.002972294 -0.001311320 -0.000453130 -0.001270015 0.000899991 -0.007354132 -0.006464830 0.002628505 -0.007220488 0.005434006 -0.004981487 -0.000282205 0.001139511 -0.001216982 0.002570517 0.001577773 -0.001089807 0.002555696 -0.001662924 0.000887542 0.002290548 0.003748637 0.000826929 0.001581159 0.001581281 -0.000988518 0.001527605 -0.001609152 0.000981815 -0.000128355 -0.001656401 -0.001229708 0.000175630 0.000198032 0.000539599 -0.009718365 -0.008453174 -0.000861790 0.010653995 0.002272829 0.002128600 0.048006205 0.007303149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1259.68756743898 -1259.68764891072 -0.000081471740 -1259.68764773172 0.000001178993 -1259.68768699876 -0.000039267040 -1259.68768808718 -0.000001088418 -1259.68768734155 0.000000745633 -1259.68768998928 -0.000002647728 -1259.68768999994 -0.000000010666 -1259.68769000045 -0.000000000507 -1259.68769000054 -0.000000000092 -1259.68769000057 -0.000000000032 -1259.68769000 11 1.254403979862e+03 -6.026868540102e+03 1.975203765703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. 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 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 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0.45314 0.21101 -0.38910 0.64455 0.01176 -0.80508 -0.69661 -0.16257 0.11900 0.63048 0.10518 -0.37779 0.16257 0.00568 0.89125 -0.06352 -1.19738 0.31468 -0.39282 -0.55647 0.03304 0.30193 -0.09013 0.63725 -0.36709 0.09184 -0.64812 -0.08974 -0.06846 0.02093 -0.25022 -0.13466 -0.03290 0.23266 0.78078 -0.10903 0.54366 -0.09072 -0.24731 0.22323 0.00142 0.00225 0.00581 -0.01301 -0.02518 -0.01979 0.01574 0.01351 -0.00059 -0.00268 -0.00553 0.03007 0.00433 -0.01006 -0.02737 0.02918 0.00337 0.00283 0.00143 -0.00606 -0.01354 -0.01860 0.02500 -0.00253 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22403 0.97449 1.01052 1.08592 0.92861 1.78183 1.80294 1.80288 0.22896 0.22763 0.22769 0.65677 0.92205 0.92072 0.57183 0.98090 0.98206 1.15927 0.83093 0.81634 0.78854 0.91997 0.96251 1.16266 0.08236 0.10800 0.37548 1.15917 0.83108 0.81174 0.74726 0.93010 0.96000 1.18252 0.08427 0.10431 0.36418 1.15907 0.83134 0.81392 0.77589 1.00294 1.01787 1.12439 0.23103 0.27364 0.43997 1.15979 0.83034 0.89277 0.73562 1.16289 0.90598 0.84588 0.29130 -0.04562 0.22291 1.17430 0.81414 0.72938 0.66015 0.86818 0.82869 0.94338 0.07968 0.11019 0.20286 1.17431 0.81413 0.72939 0.65274 0.87340 0.88870 0.87521 0.07969 0.17264 0.16165 1.17429 0.81416 0.72876 0.65797 0.87762 0.87170 0.89470 0.07561 0.13329 0.18086 1.17430 0.81415 0.73210 0.63338 0.87255 0.82347 0.94402 0.07351 0.11003 0.19965 1.17434 0.81408 0.76029 0.29494 0.82420 0.92187 0.83842 -0.12841 -0.03039 0.16134 1.17440 0.81410 0.76635 0.30394 0.83132 0.87864 0.85842 -0.10456 -0.01119 0.00324 1.17438 0.81396 0.76190 0.35359 0.92928 0.84351 0.80241 -0.08801 0.00455 0.15950 1.17432 0.81412 0.74679 0.53936 0.91235 0.87056 0.85009 0.02211 0.21834 0.21112 1.17433 0.81413 0.74805 0.53062 0.91317 0.86946 0.84685 0.08589 0.18951 0.19138 1.17434 0.81406 0.74904 0.54004 0.92788 0.90998 0.79546 -0.02418 0.15643 0.23875 1.17438 0.81406 0.75184 0.53561 0.91983 0.85260 0.84274 0.03804 0.13913 0.15238 1.17439 0.81408 0.75309 0.52598 0.91761 0.85428 0.84260 0.02181 0.15494 0.16285 1.17433 0.81417 0.75454 0.50926 0.89895 0.88825 0.82327 0.17896 0.18155 0.23453 1.17438 0.81419 0.75905 0.51307 0.90293 0.88475 0.80771 0.16368 0.13764 0.22091 1.17446 0.81403 0.74550 0.64820 0.74037 0.90354 0.90016 -0.04612 0.10943 0.12962 0.51058 0.28952 0.51327 0.25146 0.51198 0.23230 0.51087 0.26487 0.51048 0.27781 0.51464 0.26283 0.51675 0.27030 0.51073 0.28169 0.51788 0.24184 0.51691 0.25909 0.51579 0.25126 0.51233 0.23800 0.51224 0.23737 0.51602 0.25702 0.51693 0.24820 0.49590 0.20359 0.49001 0.19198 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.073664 -0.206073 -0.174623 -0.670056 -0.001852 -0.410947 -0.421864 -0.408959 -0.377169 0.369320 0.485316 0.244924 -0.359166 -0.363390 -0.281797 -0.220602 -0.221641 -0.457807 -0.378311 -0.119200 0.199907 0.235271 0.255717 0.224262 0.211715 0.222532 0.212953 0.207573 0.240286 0.223999 0.232946 0.249667 0.250384 0.226959 0.234868 0.300506 0.318012 0.00000 5.50467699e-02 -4.30110643e-01 -5.69579020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1399 -1.0932 -1.4477 1.8195 -184.4189 -111.3335 -122.3770 5.9988 5.2527 -0.0577 -45.0425 28.0430 16.9994 5.9988 5.2527 -0.0577 -106.7556 4.5847 -11.3172 -76.7096 -27.2779 -35.0695 -44.6004 -3.5174 -10.7845 -47.2207 -16155.8698 -842.0819 -431.4952 209.3635 210.0836 39.5159 41.5309 48.7603 10.8843 -2113.4748 -2232.1798 -181.7451 20.4185 41.4635 15.6874 0 -1259.68769 7.032E-9 5.261E-5 -33.4879632,20.8492979,12.6386653,4.4599665,3.9052391,-0.0428782 C01 [X(C15H17Cl1N4)] 0.0550468 -0.4301106 -0.569579 @ 0.000055754 0.000007059 0.000012091 -0.000059309 0.000023577 0.000086858 -0.000026026 0.000097129 0.000081407 -0.000012718 -0.000045999 0.000034266 -0.000017250 -0.000022448 0.000035400 0.000042106 -0.000142222 -0.000002796 0.000109638 0.000062759 -0.000027350 -0.000094882 -0.000112115 0.000023015 -0.000007253 -0.000087767 -0.000008628 0.000025823 -0.000010296 -0.000061404 -0.000203665 -0.000119845 -0.000006295 -0.000040240 0.000135948 0.000071015 -0.000020781 0.000122800 -0.000056725 -0.000052772 0.000051962 0.000035126 -0.000010392 -0.000011660 0.000016676 0.000021044 0.000010054 -0.000007591 0.000002120 0.000012146 -0.000028686 0.000003963 -0.000044468 0.000007966 -0.000008070 0.000059886 -0.000084813 0.000043378 -0.000016085 -0.000015739 0.000000243 0.000023741 0.000015362 0.000071074 -0.000004270 0.000001625 0.000047131 0.000016501 -0.000013162 -0.000036867 0.000013389 0.000016681 0.000036003 -0.000004653 -0.000027960 0.000152337 0.000073209 0.000007586 0.000002184 0.000041613 -0.000036930 -0.000001363 -0.000034669 -0.000027058 -0.000059495 -0.000021015 0.000018760 -0.000055629 -0.000008449 0.000007061 0.000013989 0.000009495 0.000028056 0.000016126 -0.000011208 0.000026686 -0.000003788 0.000001344 -0.000005873 -0.000001730 0.000013601 -0.000024901 0.000010185 -0.000008203 0.000023459 -0.000018087 -0.000044828 -0.000045226 0.000077221 -0.000026012 -0.000067960 271.64029999999985 AuxInfo=1/0/N:16,17,13,14,15,19,8,9,6,7,18,20,11,12,10,1,4,5,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:37ClNNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s3;s4s10;s11;s11;s10;s13;s14;s5s12;s5s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000203483 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H17ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.64029999999985 0 1 AuxInfo=1/0/N:16,17,13,14,15,19,8,9,6,7,18,20,11,12,10,1,4,5,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:37ClNNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s3;s4s10;s11;s11;s10;s13;s14;s5s12;s5s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1688.inp" -scrdir="/scratch/" chk=000203483-Freq.chk nprocshared=4 mem=3GB #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 000203483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000055 0.019431 0.006083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.571041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.5730663669 242 560 242 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:16,17,13,14,15,19,8,9,6,7,18,20,11,12,10,1,4,5,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:37ClNNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s3;s4s10;s11;s11;s10;s13;s14;s5s12;s5s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.977269 0.000000 6.091753 2.892075 0.000000 10.821467 2.811521 5.093664 0.000000 13.250372 4.296049 7.160051 3.732356 0.000000 8.343071 1.478431 2.490637 4.225317 5.178272 0.000000 8.350439 1.493011 2.492599 3.126642 5.106141 2.434728 0.000000 6.938644 2.478691 1.476286 4.941446 6.593448 1.540741 2.896566 0.000000 6.954342 2.480449 1.482139 4.019626 6.529104 2.891884 1.535694 2.468637 0.000000 10.399329 1.434318 4.307934 2.453037 2.862677 2.489654 2.476782 3.797618 3.781945 0.000000 4.673554 4.305397 1.418827 6.355457 8.578630 3.789927 3.792345 2.497533 2.506666 5.725782 0.000000 11.239841 2.463136 5.231711 1.397276 2.460894 3.767230 3.142094 4.865991 4.384830 1.436391 6.611465 0.000000 4.117812 5.171758 2.487283 7.295609 9.425909 4.377324 4.972477 2.893550 3.748142 6.580004 1.428266 7.523231 0.000000 4.115066 5.213586 2.476691 7.002860 9.374535 4.926409 4.331708 3.815990 3.003437 6.584664 1.429438 7.362094 2.441761 0.000000 11.163878 2.516267 5.146192 3.722113 2.442003 2.945519 3.550371 4.464290 4.884382 1.414817 6.540336 2.440405 7.298703 7.446160 0.000000 2.802413 6.556154 3.778686 8.598186 10.822967 5.772419 6.240446 4.302648 4.926192 7.971756 2.475832 8.891857 1.411443 2.821132 8.686975 0.000000 2.803011 6.586052 3.769433 8.344638 10.775130 6.198539 5.738589 4.969403 4.380563 7.972528 2.474914 8.751130 2.822032 1.407798 8.809869 2.446743 0.000000 12.631064 3.751548 6.588793 2.468570 1.362364 4.913778 4.432582 6.154573 5.764429 2.447949 7.985218 1.421828 8.887254 8.723699 2.759544 10.267453 10.121693 0.000000 12.566156 3.790606 6.526648 4.183994 1.364718 4.345976 4.728742 5.854436 6.141715 2.448119 7.930412 2.787722 8.703922 8.796063 1.414046 10.095784 10.173657 2.328759 0.000000 1.827143 7.150513 4.264692 9.050911 11.423788 6.542420 6.549492 5.153137 5.168769 8.572187 2.846413 9.425240 2.432885 2.432390 9.350191 1.404907 1.408586 10.812082 10.749762 0.000000 8.392786 2.153340 2.789136 4.930996 5.375869 1.115815 2.717118 2.170861 3.305220 2.908911 3.981030 4.301572 4.630781 4.976358 2.987449 5.949042 6.222864 5.311818 4.373049 6.625006 0.000000 9.039902 2.114290 3.432149 4.503807 5.005878 1.104212 3.392480 2.168497 3.886312 2.664427 4.630588 3.902962 4.968284 5.873914 2.826903 6.352886 7.083530 4.884940 4.112274 7.276273 1.800403 0.000000 9.061883 2.129029 3.441323 2.504527 4.863188 3.390091 1.103033 3.895892 2.174166 2.634117 4.642578 2.774512 5.869019 5.003561 3.835997 7.088898 6.384942 3.997623 4.775934 7.297135 3.721299 4.223442 0.000000 8.410315 2.145713 2.791260 3.987657 5.286300 2.696870 1.113860 3.296924 2.177569 2.877527 3.988476 3.732519 5.216929 4.378796 3.581064 6.423490 5.760901 4.839674 4.745178 6.641090 2.499313 3.705625 1.796410 0.000000 7.154541 2.789414 2.150519 4.767781 6.754722 2.177310 3.384960 1.115197 2.835290 4.035375 2.956654 4.883732 3.105382 4.296065 4.847726 4.467632 5.361775 6.191562 6.158174 5.420888 3.087548 2.444431 4.206861 4.050536 0.000000 6.633485 3.412032 2.112405 5.989623 7.305909 2.150282 3.855007 1.103512 3.406291 4.616121 2.657677 5.798426 2.614707 4.022524 5.033514 3.932113 4.982462 7.014208 6.422094 4.934725 2.418479 2.505040 4.906356 4.044017 1.797545 0.000000 6.655101 3.425114 2.128148 4.660800 7.220079 3.867364 2.157613 3.413409 1.100675 4.606851 2.673342 5.106436 4.060330 2.596696 5.679595 5.021819 3.926856 6.430999 6.883223 4.957549 4.081487 4.911825 2.509441 2.465839 3.842776 4.218145 0.000000 7.173245 2.770467 2.139157 3.671746 6.672148 3.352119 2.171400 2.805940 1.115752 4.002176 2.957413 4.335190 3.982051 3.510406 5.261742 5.126596 4.762003 5.747929 6.446500 5.437162 4.035359 4.161608 2.465008 3.093151 2.718843 3.820768 1.788381 0.000000 4.952956 4.997150 2.749444 7.179204 9.126283 4.041733 5.119536 2.557730 4.071486 6.342347 2.198868 7.323786 1.093079 3.446020 6.980606 2.150891 3.914233 8.647945 8.366891 3.409034 4.411837 4.409791 6.056627 5.444790 2.579601 2.084883 4.628251 4.202066 0.000000 4.952739 5.070567 2.726373 6.652828 9.023893 5.034208 3.937946 4.191363 2.762596 6.345207 2.197670 7.028512 3.444915 1.093866 7.238446 3.914179 2.150025 8.345634 8.523078 3.411166 5.013716 6.073078 4.458858 3.884420 4.743447 4.575583 2.008270 3.394444 4.372537 0.000000 10.777185 2.787259 4.953942 4.628984 3.415305 2.658115 3.792838 4.184492 4.988827 2.186120 6.274082 3.445648 6.932671 7.227111 1.094435 8.288916 8.536894 3.852855 2.172505 8.995662 2.394522 2.484627 4.332704 3.623432 4.730468 4.536143 5.782824 5.511557 6.583266 7.104583 0.000000 2.935307 7.306991 4.660629 9.371420 11.522546 6.413052 7.144902 4.932705 5.869491 8.698441 3.463845 9.642191 2.176235 3.915253 9.355809 1.094148 3.438537 11.002606 10.758837 2.174530 6.620241 6.850279 8.018798 7.357050 4.981134 4.413844 6.054369 5.995565 2.469386 5.008291 8.911513 0.000000 2.934177 7.356407 4.648227 8.962266 11.443959 7.082964 6.356652 5.942078 5.048066 8.701201 3.463412 9.414917 3.916092 2.173713 9.556555 3.437678 1.094079 10.763655 10.887483 2.177438 7.048898 8.021145 6.893734 6.307319 6.360435 6.006011 4.393975 5.444007 5.008261 2.470025 9.314634 4.341944 0.000000 13.354998 4.643009 7.397051 2.720820 2.092678 5.889877 5.190490 7.035509 6.444936 3.449603 8.761591 2.185178 9.688379 9.437139 3.857633 11.048633 10.823538 1.098510 3.308007 11.551814 6.346108 5.873910 4.580826 5.667828 6.979769 7.947481 7.044289 6.305493 9.473280 9.014199 4.950454 11.795226 11.423645 0.000000 13.240903 4.696173 7.293688 5.278196 2.093479 5.022776 5.634861 6.557417 7.038192 3.446329 8.668020 3.882463 9.382228 9.552162 2.187397 10.758148 10.905982 3.305522 1.095242 11.443200 4.890506 4.692534 5.759872 5.516026 6.925465 6.989780 7.768204 7.415959 9.007221 9.301838 2.513128 11.382356 11.627134 4.178870 0.000000 11.584880 3.826247 6.017393 1.017574 4.030111 5.224373 4.073856 5.893172 4.878406 3.368888 7.224682 2.091852 8.154771 7.813249 4.525309 9.424373 9.123087 2.673407 4.750490 9.846519 5.944319 5.442325 3.326881 4.920937 5.629311 6.948569 5.433382 4.414110 8.042793 7.431796 5.500849 10.189072 9.698364 2.497031 5.821451 0.000000 9.935650 2.457232 4.344515 1.020604 4.509068 3.766244 2.755433 4.212404 3.316685 2.627647 5.537760 2.072024 6.416519 6.236167 4.011426 7.698026 7.541513 3.343974 4.739665 8.180282 4.600801 4.106190 2.335628 3.782011 3.925151 5.287800 4.044112 2.799862 6.298310 5.985705 4.757789 8.449774 8.203152 3.697223 5.821851 1.747294 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:16,17,13,14,15,19,8,9,6,7,18,20,11,12,10,1,4,5,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:37ClNNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s3;s4s10;s11;s11;s10;s13;s14;s5s12;s5s15;s1s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3384968 0.0971325 0.0940106 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63305 LenC2= 10538 LenP2D= 33783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.49D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 222 222 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1259.43256915182 -1259.50922181146 -0.076652659641 -1259.66198553146 -0.152763720005 -1259.66091448201 0.001071049453 -1259.68605751378 -0.025143031773 -1259.68753158461 -0.001474070833 -1259.68760666654 -0.000075081925 -1259.68762249416 -0.000015827616 -1259.68769106342 -0.000068569265 -1259.68769268596 -0.000001622540 -1259.68769174574 0.000000940216 -1259.68769437467 -0.000002628929 -1259.68769439723 -0.000000022556 -1259.68769439823 -0.000000001004 -1259.68769439829 -0.000000000057 -1259.68769439827 0.000000000019 -1259.68769440 16 1.254403992275e+03 -6.026868528303e+03 1.975203775263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 6.15D+02 1.12D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.92D+02 1.65D+00. 111 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.25D+00 1.88D-01. 111 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.79D-03 5.10D-03. 81 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.28D-07 5.39D-05. 9 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.89D-11 3.08D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 4.22D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 536 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.711 4.159 168.356 3.858 -0.936 125.208 532.185 11.081 341.654 15.207 0.030 234.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3879.400S Mon Nov 6 13:20:02 2017 -100.69628 -14.02892 -14.02630 -14.01604 -13.98770 -9.95777 -9.95740 -9.95572 -9.95033 -9.94738 -9.94617 -9.94414 -9.94211 -9.92493 -9.92065 -9.92015 -9.91978 -9.91527 -9.91431 -9.90972 -9.17530 -7.00101 -6.98727 -6.98712 -0.89563 -0.87199 -0.85012 -0.83404 -0.80173 -0.75516 -0.72197 -0.71966 -0.68942 -0.67982 -0.67346 -0.63045 -0.61358 -0.57754 -0.56548 -0.55669 -0.54638 -0.51616 -0.50400 -0.48864 -0.47713 -0.45506 -0.44600 -0.43927 -0.43455 -0.42180 -0.41543 -0.41145 -0.40634 -0.39244 -0.39137 -0.38929 -0.38597 -0.36622 -0.35527 -0.34670 -0.34319 -0.33926 -0.33223 -0.32880 -0.32502 -0.31243 -0.29551 -0.28970 -0.26323 -0.25685 -0.24223 -0.23771 -0.20525 -0.19438 -0.17830 -0.17466 -0.04960 -0.04763 -0.03444 -0.02940 -0.00930 0.04487 0.05933 0.07141 0.07595 0.08012 0.08903 0.09090 0.09235 0.10466 0.10947 0.12192 0.12504 0.12811 0.13466 0.14172 0.14780 0.15233 0.15457 0.15788 0.15956 0.16882 0.17172 0.17641 0.18137 0.18775 0.19854 0.20633 0.20866 0.21811 0.22310 0.23510 0.24401 0.25047 0.26831 0.27645 0.27736 0.28279 0.28551 0.29570 0.30108 0.30579 0.31338 0.31856 0.32404 0.32891 0.33185 0.33763 0.34259 0.35131 0.35919 0.36282 0.36537 0.37327 0.38194 0.38404 0.38976 0.39398 0.39784 0.40151 0.41065 0.41458 0.41986 0.42922 0.43250 0.43759 0.43939 0.44814 0.45832 0.46880 0.47681 0.47848 0.49167 0.50103 0.51798 0.54395 0.55320 0.56492 0.58462 0.59072 0.60121 0.60848 0.61415 0.62537 0.63878 0.64898 0.65090 0.66230 0.67368 0.68886 0.69849 0.70137 0.71798 0.73335 0.76018 0.79283 0.80141 0.82387 0.84536 0.84611 0.86933 0.88418 0.89824 0.90564 0.92945 0.93670 0.95162 0.95932 0.96412 0.97434 0.99838 1.00186 1.02125 1.02904 1.04126 1.04974 1.08604 1.09790 1.10656 1.11460 1.13754 1.14461 1.15254 1.18123 1.19077 1.20407 1.23145 1.26518 1.27778 1.30558 1.33700 1.34302 1.44718 1.45054 1.48301 1.52238 1.55999 1.58136 5.88159 5.91254 5.91619 8.81203 22.27523 22.33351 22.50959 22.52936 22.54254 22.56166 22.56560 22.60305 22.62295 22.62567 22.65998 22.67055 22.69073 22.72084 22.76744 31.49168 31.52295 31.55563 31.57067 217.71358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.073653 -0.206121 -0.174610 -0.670023 -0.001855 -0.410838 -0.421824 -0.408979 -0.377191 0.369281 0.485309 0.244898 -0.359140 -0.363388 -0.281770 -0.220600 -0.221628 -0.457781 -0.378324 -0.119220 0.199889 0.235251 0.255702 0.224257 0.211709 0.222538 0.212959 0.207579 0.240267 0.223998 0.232927 0.249659 0.250376 0.226957 0.234876 0.300505 0.318008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N N C C C C C C C C C C C C C C C -0.073653 -0.206121 -0.174610 -0.051510 -0.001855 0.024302 0.058134 0.025268 0.043347 0.369281 0.485309 0.244898 -0.118873 -0.139389 -0.048843 0.029059 0.028747 -0.230823 -0.143448 -0.119220 0.00000 5.61434647e-02 4.11105529e-01 5.83314709e-01 3.30711388e+02 4.15869059e+00 1.68355719e+02 3.85820721e+00 -9.36046504e-01 1.25207657e+02 -0.0016 -0.0012 0.0007 3.3281 5.2700 10.5607 20.7139 41.9227 55.6096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5399 41.7723 55.6028 78.0768 79.4599 106.9985 150.9401 174.3397 195.3931 225.8449 254.9859 272.3303 296.7381 315.9195 338.4622 340.5877 385.3350 410.9390 433.5072 442.3742 457.7388 461.8177 479.7232 494.0696 511.2775 553.3259 565.1491 597.6113 616.6547 625.9552 650.1748 697.2790 715.1074 732.0115 755.5902 798.6838 810.1085 813.5940 820.6257 850.5832 879.2832 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