Gaussian 09 GINC-KIMIK2077 CBGUSER 000274241 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.2196999999998 0 1 AuxInfo=1/0/N:16,18,17,15,14,12,13,8,9,19,10,11,6,7,5,4,2,3,1/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:32SO1O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;;s7;s8s10;s9s10;s7;s11;s10;s14;s15s17;s4s11;s5;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16019.inp" -scrdir="/scratch/" chk=000274241.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 000274241 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 18 19 2 3 5 6 19 7 20 8 9 11 14 12 21 13 22 12 13 16 15 19 23 24 17 25 18 26 27 28 29 18 30 31 32 1.4464 1.4417 1.7433 1.7139 1.2147 1.4095 1.0327 1.4017 1.4008 1.4195 1.4148 1.3931 1.097 1.3937 1.0961 1.4071 1.4067 1.4903 1.4095 1.4764 1.0891 1.0891 1.3892 1.0949 1.3891 1.0965 1.0996 1.0996 1.1023 1.4039 1.0919 1.0868 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 7 1 1 8 5 5 11 6 6 12 6 6 13 12 12 13 7 7 15 8 8 10 9 9 10 7 7 17 11 11 18 10 10 10 27 27 28 14 14 18 15 15 17 4 4 11 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 5 6 5 6 6 7 20 20 8 9 9 11 14 14 12 21 21 13 22 22 13 16 16 15 19 19 10 23 23 10 24 24 17 25 25 18 26 26 27 28 29 28 29 29 18 30 30 17 31 31 11 32 32 121.4164 101.491 110.2134 108.6032 110.0188 103.2479 127.1324 117.0048 115.7751 119.7726 120.5948 119.6295 120.1172 120.4071 119.4649 120.3473 119.9728 119.6778 120.3267 120.1358 119.5366 119.4484 120.2666 120.2793 118.9664 123.2592 117.774 120.1089 119.8912 119.9998 120.1349 119.8609 120.0041 120.0033 120.7664 119.1239 121.2953 117.9987 120.7061 112.6531 112.6612 110.6919 106.8072 106.8348 106.8266 120.961 119.4998 119.5373 119.285 120.539 120.1725 123.1007 120.5052 116.3939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 20 20 1 1 9 9 1 1 8 8 5 5 14 14 5 5 11 11 6 6 21 21 6 6 22 22 13 13 16 16 12 12 16 16 12 12 12 13 13 13 7 7 19 19 7 7 15 15 7 7 25 25 11 11 26 26 14 14 30 30 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 7 20 7 20 7 20 8 9 8 9 8 9 11 14 11 14 12 21 12 21 13 22 13 22 15 19 15 19 17 25 17 25 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 27 28 29 27 28 29 18 26 18 26 4 32 4 32 18 30 18 30 17 31 17 31 15 31 15 31 -168.5013 7.9298 -39.4758 136.9553 77.2885 -106.2804 -15.5412 163.821 -152.0376 27.3246 92.2035 -88.4343 -165.785 13.0141 17.7461 -163.4549 -179.9937 0.5347 0.6379 -178.8337 179.9737 -0.3887 -0.6631 178.9744 177.249 -2.5128 -1.5614 178.6768 -177.3756 6.4079 1.4313 -174.7852 -0.1105 -179.9512 179.3627 -0.478 0.1611 -179.9352 -179.4786 0.4251 -0.3919 179.4486 -179.5269 0.3137 0.3668 -179.5368 179.5016 -0.4019 -150.7832 -29.867 89.6724 30.089 151.0053 -89.4553 0.4168 -179.5362 -179.8082 0.2387 174.6828 -5.5048 -5.0817 174.7307 -0.137 -179.6404 176.1416 -3.3619 0.8701 -179.8176 -179.1782 0.1341 -1.0172 179.6679 178.486 -0.8288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 10440 NPrTT= 53087 LenC2= 9280 LenP2D= 29726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.17D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00198 0.00229 0.00821 0.00907 0.00917 0.01566 0.01640 0.01852 0.01896 0.01961 0.02023 0.02039 0.02069 0.02081 0.02100 0.02102 0.02118 0.02129 0.02133 0.02148 0.02162 0.02208 0.02274 0.07158 0.07332 0.07505 0.09942 0.10441 0.11787 0.13268 0.15268 0.15820 0.15883 0.15971 0.15988 0.15993 0.16000 0.16000 0.16001 0.16006 0.16015 0.16396 0.17891 0.19342 0.20573 0.21973 0.21999 0.22205 0.22269 0.22675 0.23214 0.23819 0.24535 0.24952 0.25047 0.26041 0.31581 0.32441 0.33383 0.33514 0.33731 0.33744 0.34026 0.34081 0.34112 0.34142 0.34596 0.34888 0.34921 0.35164 0.35426 0.36265 0.39712 0.40897 0.41327 0.41842 0.41908 0.43149 0.44552 0.44901 0.45722 0.45898 0.46235 0.46652 0.47695 0.50755 0.66203 0.93789 0.96688 RFO step: Lambda=-4.74856348D-09. 1 2 0.00142538 0.00000090 0.00000158 0.00000150 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 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 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 3.06990 3.07028 3.46032 3.55808 2.38795 2.66459 1.93574 2.65336 2.65123 2.71908 2.68934 2.66684 2.06856 2.66884 2.06789 2.68623 2.68368 2.86647 2.68910 2.79657 2.07065 2.07066 2.66065 2.06768 2.65280 2.07088 2.08553 2.08528 2.09232 2.68109 2.07091 2.06813 2.11351 2.13008 1.75130 1.91988 1.94678 1.88132 1.80678 2.21574 1.90051 2.14900 2.05312 2.06866 2.16090 2.08683 2.11624 2.08010 2.05042 2.10966 2.12296 2.04992 2.10652 2.12659 2.07289 2.10446 2.10550 2.08119 2.12892 2.07245 2.11575 2.08110 2.08633 2.11637 2.08033 2.08647 2.09607 2.08618 2.09940 2.11606 2.04324 2.12360 1.94843 1.94835 1.93158 1.88768 1.87204 1.87230 2.11400 2.07602 2.09269 2.07787 2.10457 2.10074 2.16971 2.08898 2.02390 -3.09523 -0.15272 -0.81436 2.12815 1.20403 -2.13665 -0.47481 2.63393 -2.83482 0.27392 1.38397 -1.79047 -2.75151 0.39391 0.61542 -2.52234 3.12322 -0.00028 0.01636 -3.10713 -3.12471 -0.00181 -0.01815 3.10475 -3.09581 0.08431 0.04203 -3.06104 3.13044 0.04821 -0.00734 -3.08957 -0.00505 3.14036 3.11830 -0.01948 0.00869 -3.13729 -3.11398 0.02322 -0.00341 3.13436 -3.11742 0.02035 0.00153 -3.13566 3.11552 -0.02167 -2.62033 -0.50510 1.57902 0.54936 2.66459 -1.53448 -0.04676 3.12014 3.05757 -0.05873 -3.06284 0.11578 0.11709 -2.98747 -0.02417 -3.13233 3.05760 -0.05055 0.01579 -3.12959 3.13091 -0.01447 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0.00000 -0.00005 -0.00006 0.00009 0.00008 0.00000 -0.00007 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00013 0.00008 -0.00014 -0.00028 0.00004 0.00017 0.00008 0.00014 0.00015 -0.00003 0.00002 0.00001 0.00006 -0.00006 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00024 0.00177 -0.00019 0.00182 -0.00017 0.00183 0.00127 0.00142 0.00118 0.00133 0.00139 0.00155 0.00120 0.00137 -0.00107 -0.00090 0.00013 0.00018 -0.00003 0.00001 -0.00016 -0.00014 0.00001 0.00003 0.00019 0.00010 0.00001 -0.00007 -0.00015 -0.00029 0.00002 -0.00012 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00034 -0.00034 -0.00035 -0.00034 -0.00034 -0.00034 -0.00002 -0.00005 0.00006 0.00003 -0.00007 -0.00012 -0.00015 -0.00020 -0.00005 -0.00001 0.00009 0.00012 0.00000 0.00001 0.00003 0.00003 0.00004 0.00003 0.00000 0.00000 3.06985 3.07022 3.46041 3.55816 2.38795 2.66453 1.93571 2.65336 2.65123 2.71908 2.68937 2.66684 2.06856 2.66884 2.06788 2.68623 2.68367 2.86647 2.68911 2.79656 2.07065 2.07066 2.66064 2.06768 2.65279 2.07088 2.08552 2.08527 2.09232 2.68109 2.07091 2.06813 2.11351 2.13021 1.75139 1.91974 1.94650 1.88136 1.80696 2.21582 1.90065 2.14914 2.05309 2.06868 2.16091 2.08689 2.11618 2.08011 2.05041 2.10963 2.12299 2.04991 2.10655 2.12657 2.07289 2.10446 2.10550 2.08119 2.12894 2.07243 2.11575 2.08110 2.08633 2.11637 2.08033 2.08648 2.09606 2.08615 2.09945 2.11605 2.04325 2.12359 1.94842 1.94835 1.93157 1.88769 1.87205 1.87231 2.11400 2.07602 2.09269 2.07788 2.10456 2.10074 2.16972 2.08897 2.02392 -3.09547 -0.15095 -0.81455 2.12997 1.20385 -2.13482 -0.47354 2.63535 -2.83365 0.27525 1.38536 -1.78892 -2.75032 0.39528 0.61435 -2.52324 3.12335 -0.00010 0.01633 -3.10712 -3.12487 -0.00195 -0.01814 3.10478 -3.09563 0.08441 0.04204 -3.06110 3.13028 0.04792 -0.00732 -3.08968 -0.00501 3.14039 3.11829 -0.01950 0.00870 -3.13727 -3.11400 0.02322 -0.00343 3.13434 -3.11744 0.02034 0.00153 -3.13567 3.11552 -0.02168 -2.62068 -0.50544 1.57867 0.54902 2.66426 -1.53482 -0.04678 3.12009 3.05762 -0.05870 -3.06291 0.11566 0.11695 -2.98768 -0.02422 -3.13234 3.05769 -0.05043 0.01579 -3.12958 3.13094 -0.01444 0.02021 -3.11761 3.12801 -0.00981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.004533 0.001426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.956721e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 18 19 2 3 5 6 19 7 20 8 9 11 14 12 21 13 22 12 13 16 15 19 23 24 17 25 18 26 27 28 29 18 30 31 32 1.6245 1.6247 1.8311 1.8829 1.2636 1.41 1.0243 1.4041 1.403 1.4389 1.4231 1.4112 1.0946 1.4123 1.0943 1.4215 1.4201 1.5169 1.423 1.4799 1.0957 1.0957 1.408 1.0942 1.4038 1.0959 1.1036 1.1035 1.1072 1.4188 1.0959 1.0944 1.1184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 5 1 1 7 1 1 8 5 5 11 6 6 12 6 6 13 12 12 13 7 7 15 8 8 10 9 9 10 7 7 17 11 11 18 10 10 10 27 27 28 14 14 18 15 15 17 4 4 11 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 5 6 5 6 6 7 20 20 8 9 9 11 14 14 12 21 21 13 22 22 13 16 16 15 19 19 10 23 23 10 24 24 17 25 25 18 26 26 27 28 29 28 29 29 18 30 30 17 31 31 11 32 32 122.0447 100.3423 110.001 111.5424 107.7915 103.5211 126.9525 108.8912 123.1284 117.635 118.5258 123.8102 119.5667 121.2517 119.1812 117.4803 120.8748 121.6364 117.4519 120.6946 121.8445 118.7676 120.5769 120.6363 119.2435 121.978 118.7426 121.2233 119.2383 119.5381 121.2592 119.1943 119.546 120.0958 119.5292 120.287 121.2414 117.0691 121.6731 111.6368 111.6324 110.6714 108.156 107.2601 107.2751 121.1231 118.947 119.9022 119.0531 120.583 120.3636 124.3154 119.69 115.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 20 20 1 1 9 9 1 1 8 8 5 5 14 14 5 5 11 11 6 6 21 21 6 6 22 22 13 13 16 16 12 12 16 16 12 12 12 13 13 13 7 7 19 19 7 7 15 15 7 7 25 25 11 11 26 26 14 14 30 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 7 20 7 20 7 20 8 9 8 9 8 9 11 14 11 14 12 21 12 21 13 22 13 22 15 19 15 19 17 25 17 25 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 27 28 29 27 28 29 18 26 18 26 4 32 4 32 18 30 18 30 17 31 17 31 15 31 15 -177.3435 -8.7503 -46.6593 121.9339 68.9857 -122.421 -27.2047 150.9131 -162.4234 15.6944 79.2959 -102.5863 -157.65 22.5694 35.2612 -144.5194 178.9472 -0.0159 0.9375 -178.0256 -179.033 -0.1039 -1.0398 177.8892 -177.3769 4.8304 2.4082 -175.3844 179.3607 2.7622 -0.4207 -177.0192 -0.2894 179.9293 178.6653 -1.116 0.4978 -179.7536 -178.4182 1.3305 -0.1953 179.5854 -178.615 1.1657 0.0876 -179.6602 178.5063 -1.2414 -150.134 -28.94 90.471 31.4759 152.67 -87.919 -2.6789 178.7707 175.1856 -3.3648 -175.4877 6.6336 6.709 -171.1697 -1.385 -179.469 175.1875 -2.8965 0.9047 -179.3123 179.388 -0.829 1.1556 -178.6279 179.2215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.2196999999998 AuxInfo=1/0/N:16,18,17,15,14,12,13,8,9,19,10,11,6,7,5,4,2,3,1/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:32SO1O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;;s7;s8s10;s9s10;s7;s11;s10;s14;s15s17;s4s11;s5;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446403 0.000000 1.441721 2.518847 0.000000 5.852615 6.239634 6.647222 0.000000 1.743256 2.477022 2.592497 4.147667 0.000000 1.713852 2.596612 2.589897 6.248753 2.710271 0.000000 2.827045 3.834167 3.175934 3.655890 1.409507 3.484562 0.000000 2.699635 2.933709 3.828433 6.567323 3.522954 1.401746 4.460100 0.000000 2.709845 3.873576 2.985808 6.737497 3.494190 1.400784 3.773591 2.422519 0.000000 4.520982 5.195644 5.198753 7.719879 5.205776 2.807159 5.629404 2.426348 2.426798 0.000000 4.101517 4.906889 4.585504 2.369366 2.451425 4.602698 1.419480 5.351062 4.877793 6.409370 0.000000 3.997083 4.318700 4.975355 7.301647 4.713194 2.424610 5.440543 1.393071 2.798190 1.407088 6.205537 0.000000 4.004242 5.007161 4.358644 7.455300 4.691726 2.424029 4.891749 2.797567 1.393653 1.406660 5.800946 2.429977 0.000000 3.196121 4.477841 2.939348 4.816568 2.450952 3.729413 1.414832 4.962899 3.559949 5.723613 2.447943 5.831176 4.691344 0.000000 5.250214 6.205383 5.494380 2.807723 3.728701 5.617992 2.437114 6.452756 5.593705 7.135062 1.409498 7.158744 6.392529 2.798240 0.000000 6.011253 6.644104 6.648798 8.776081 6.635033 4.297440 6.965609 3.791318 3.791853 1.490300 7.623670 2.512918 2.512708 7.014899 8.226407 0.000000 4.575572 5.862133 4.229259 5.019333 3.716989 4.928468 2.428471 6.128335 4.503051 6.529476 2.808106 6.832530 5.417590 1.389240 2.410054 7.670041 0.000000 5.452876 6.614640 5.365000 4.196189 4.227866 5.761948 2.819055 6.793242 5.443599 7.192203 2.439326 7.440551 6.228416 2.430574 1.389086 8.249056 1.403907 0.000000 4.651878 5.077655 5.445467 1.214687 2.936949 5.154998 2.548195 5.573824 5.709325 6.881443 1.476381 6.431966 6.549919 3.826028 2.470986 8.054632 4.283013 3.763413 0.000000 2.395908 2.554184 3.419279 3.711807 1.032725 3.357972 2.078260 3.837997 4.330588 5.745388 2.608939 5.050521 5.435479 3.340415 4.005907 7.140862 4.497421 4.774894 2.542007 0.000000 2.851909 2.532788 4.148835 6.533275 3.601209 2.169006 4.759799 1.096955 3.417742 3.419137 5.572410 2.158051 3.894459 5.476276 6.808067 4.669460 6.717828 7.309295 5.552509 3.640809 0.000000 2.872196 4.226481 2.642537 6.835280 3.552551 2.169165 3.545359 3.418194 1.096085 3.417636 4.733779 3.894225 2.156336 2.940467 5.278899 4.667607 3.778559 4.891985 5.793154 4.522608 4.326138 0.000000 4.853447 4.927399 5.927151 7.789914 5.508736 3.410304 6.311026 2.153820 3.887262 2.167589 6.964489 1.089087 3.418630 6.822983 7.955936 2.724584 7.824542 8.345940 7.004046 5.689959 2.478977 4.983280 0.000000 4.863755 5.974674 4.989359 8.043407 5.475423 3.409445 5.453035 3.886616 2.153996 2.167224 6.312817 3.418704 1.089057 5.021478 6.694437 2.724487 5.512503 6.338343 7.194756 6.288584 4.983489 2.476265 4.321525 0.000000 2.810780 4.162034 2.130707 5.793866 2.704995 3.422670 2.187589 4.781877 3.181711 5.546691 3.445908 5.686957 4.422717 1.094939 3.891214 6.877542 2.146986 3.413918 4.727448 3.694318 5.335158 2.392166 6.724953 4.742400 0.000000 6.207645 7.060677 6.545004 2.461470 4.601505 6.532712 3.421316 7.243289 6.544928 7.890422 2.154096 7.885930 7.247425 3.894622 1.096513 8.897678 3.412310 2.165050 2.634023 4.701555 7.541899 6.298976 8.603131 7.537278 4.987435 0.000000 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74090 1.22758 0.97496 1.00620 1.15173 0.38766 1.79900 1.79963 1.80067 0.20843 0.20846 0.20695 0.74024 0.74151 0.76342 0.41992 0.44778 0.20505 1.13252 0.85904 0.95755 1.02231 1.21835 1.15646 1.03998 0.44129 0.40030 0.33239 1.13252 0.85904 0.95748 1.02311 1.19929 1.16669 1.05205 0.41332 0.40912 0.31622 1.13248 0.85919 0.97686 0.84289 1.03894 1.06371 1.28973 0.31911 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AuxInfo=1/0/N:16,18,17,15,14,12,13,8,9,19,10,11,6,7,5,4,2,3,1/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:32SO1O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;;s7;s8s10;s9s10;s7;s11;s10;s14;s15s17;s4s11;s5;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624520 0.000000 1.624722 2.842465 0.000000 5.925694 6.314853 6.975390 0.000000 1.831122 2.657096 2.859642 4.179179 0.000000 1.882856 2.876910 2.838014 6.279294 2.917249 0.000000 2.906120 4.030486 3.456007 3.721106 1.410042 3.587439 0.000000 2.822970 3.169654 4.098052 6.256680 3.559399 1.404100 4.349938 0.000000 2.834869 4.098935 3.088558 7.040791 3.812059 1.402971 4.073441 2.476310 0.000000 4.678809 5.440197 5.403267 7.707288 5.423574 2.796181 5.730471 2.468196 2.468371 0.000000 4.179567 5.071188 4.888019 2.428030 2.461874 4.650295 1.438875 5.120959 5.168017 6.427143 0.000000 4.135581 4.552650 5.224601 7.009185 4.805656 2.406614 5.370441 1.411234 2.837362 1.421491 6.000706 0.000000 4.144231 5.235137 4.487769 7.707563 4.993187 2.406190 5.151166 2.836752 1.412288 1.420140 6.039331 2.445503 0.000000 3.300077 4.732440 3.193107 4.895150 2.468941 3.853512 1.423138 4.923397 3.863598 5.845785 2.468301 5.813111 4.958735 0.000000 5.355145 6.404880 5.803029 2.886864 3.754472 5.683840 2.468977 6.238277 5.926072 7.166534 1.423009 6.953350 6.676839 2.828414 0.000000 6.195284 6.903333 6.868593 8.779770 6.884082 4.312880 7.097157 3.855738 3.856476 1.516869 7.665399 2.552497 2.552089 7.165722 8.278410 0.000000 4.694973 6.130859 4.482170 5.110611 3.749277 5.032148 2.452992 6.047228 4.814334 6.617448 2.830981 6.757023 5.693927 1.407955 2.432682 7.782386 0.000000 5.577005 6.862547 5.653806 4.289879 4.264878 5.853004 2.855116 6.644698 5.785447 7.256144 2.463273 7.294599 6.530354 2.461755 1.403799 8.334235 1.418769 0.000000 4.668082 5.138512 5.721030 1.263649 2.920393 5.101293 2.552608 5.198043 5.894693 6.765926 1.479882 6.073134 6.670869 3.838616 2.498068 7.954741 4.308144 3.797772 0.000000 2.370000 2.540835 3.519457 3.952175 1.024348 3.601208 2.148548 3.974162 4.674122 6.090824 2.780390 5.279382 5.818024 3.354120 4.160751 7.538092 4.553503 4.888779 2.774594 0.000000 2.931152 2.738534 4.427446 5.983241 3.490556 2.178798 4.502186 1.094634 3.460337 3.467292 5.160574 2.193255 3.931036 5.324892 6.413216 4.743979 6.516018 7.006903 4.967984 3.615493 0.000000 2.948313 4.397821 2.614854 7.356628 3.929859 2.175576 4.021557 3.458878 1.094278 3.468159 5.242363 3.931181 2.196086 3.462829 5.870652 4.746233 4.351643 5.508359 6.185144 4.867285 4.349637 0.000000 4.991502 5.152168 6.201527 7.303224 5.543782 3.402742 6.157748 2.168601 3.933090 2.181071 6.630418 1.095741 3.439301 6.739524 7.604909 2.756062 7.661325 8.075147 6.486395 5.876365 2.520789 5.026839 0.000000 5.003817 6.197915 5.073086 8.460825 5.830125 3.401946 5.814272 3.932493 2.169075 2.179948 6.691346 3.439581 1.095747 5.390105 7.149732 2.756117 5.929324 6.812690 7.456305 6.719046 5.026729 2.524362 4.346385 0.000000 2.901308 4.423835 2.329289 5.859086 2.706330 3.572285 2.181163 4.831870 3.441294 5.707207 3.459785 5.756590 4.666373 1.094171 3.920969 7.067902 2.175646 3.450749 4.728009 3.628963 5.304957 2.814982 6.759705 5.048656 0.000000 6.295382 7.222969 6.850362 2.523724 4.613744 6.568739 3.444825 6.970814 6.864269 7.881451 2.155260 7.615154 7.517446 3.923707 1.095862 8.905038 3.441007 2.187938 2.653740 4.866603 7.070568 6.885803 8.159518 7.995619 5.016147 0.000000 6.693066 7.592775 7.202094 9.039498 7.282474 4.835787 7.295847 4.614307 4.114760 2.180222 7.823853 3.425447 2.723321 7.196079 8.258705 1.103615 7.632347 8.169993 8.251632 8.026097 5.575013 4.841186 3.747061 2.524040 7.121313 8.875014 0.000000 6.687789 7.258917 7.552734 8.638390 7.197889 4.834837 7.424397 4.105794 4.620242 2.180065 7.822024 2.712593 3.432304 7.661773 8.447515 1.103481 8.258870 8.651995 7.927955 7.756846 4.826110 5.584971 2.504001 3.759466 7.689703 8.962426 1.787343 0.000000 6.648160 7.239455 7.235439 9.734636 7.561999 4.805263 7.894550 4.348238 4.335339 2.170840 8.570690 3.084314 3.065712 7.926398 9.243959 1.107208 8.617003 9.267826 8.861458 8.193227 5.191978 5.173809 3.197396 3.166559 7.707151 9.914368 1.780166 1.780230 0.000000 5.297448 6.812846 4.780854 6.185957 4.628157 5.570087 3.439496 6.697178 5.108024 7.004034 3.926833 7.327198 5.928692 2.162605 3.427144 8.098606 1.095878 2.182671 5.403871 5.479819 7.270225 4.461314 8.288556 5.978175 2.490690 4.354246 7.838484 8.675318 8.881073 0.000000 6.640662 7.951908 6.626726 4.953177 5.359160 6.841551 3.949460 7.629335 6.654874 8.040963 3.455878 8.183281 7.293684 3.450875 2.175247 9.012205 2.186408 1.094407 4.671297 5.967744 8.033187 6.331895 8.950332 7.457826 4.351185 2.536077 8.739223 9.321565 9.968362 2.518318 0.000000 4.113041 4.305760 5.382869 2.060994 2.536630 4.581371 2.742944 4.506299 5.584828 6.354707 2.211338 5.478409 6.383653 4.152428 3.477048 7.591721 4.916583 4.662277 1.118420 2.153766 4.098664 5.992790 5.823466 7.279038 4.858906 3.756043 8.028861 7.541430 8.423305 5.994152 5.617374 0.000000 0.4384084 0.2182485 0.2012424 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 53087 LenC2= 9223 LenP2D= 29328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.94D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 211 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1217.76227225299 -1217.25505060756 0.507221645430 -1217.66281354217 -0.407762934604 -1215.95521308410 1.707600458062 -1218.27303028787 -2.317817203770 -1218.28257974311 -0.009549455236 -1218.38732105969 -0.104741316577 -1218.39125233381 -0.003931274125 -1218.39318302706 -0.001930693253 -1218.39330224433 -0.000119217262 -1218.39332761822 -0.000025373892 -1218.39332969186 -0.000002073637 -1218.39323067711 0.000099014743 -1218.39323096296 -0.000000285847 -1218.39323093200 0.000000030955 -1218.39323118307 -0.000000251067 -1218.39323119672 -0.000000013645 -1218.39323119764 -0.000000000921 -1218.39323119774 -0.000000000106 -1218.39323119777 -0.000000000025 -1218.39323120 20 1.215374276841e+03 -5.936226641502e+03 1.963214663761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67300835e+00 1.33070588e+00 -1.25829074e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012336157 0.113384017 0.023624766 0.057301155 -0.097480390 0.143817687 -0.064295530 -0.086219398 -0.154632792 -0.032098115 0.049730264 0.038321402 -0.036577792 0.024195686 0.020361518 0.047928933 0.043016659 -0.018229539 0.011295125 -0.009414961 -0.001245108 -0.001677465 -0.009529228 0.017723408 -0.014755320 -0.005686112 -0.011509458 0.002668498 0.004960002 -0.001010925 0.000294058 0.000807203 0.004814775 0.000995411 0.000795446 -0.000488742 0.001197055 0.001276859 -0.000224420 0.005362377 -0.008484211 -0.005794341 -0.007420837 0.008359230 0.004865911 0.010363072 0.009940412 -0.003642042 -0.002806389 0.002129656 -0.010390717 -0.006387606 0.006303971 -0.005236574 0.024134025 -0.038521490 -0.036847222 0.009854525 -0.005953482 -0.007882951 -0.001237350 -0.000843965 -0.000992956 0.000766157 -0.000910878 0.000663740 0.002762789 0.001083803 0.002548373 -0.000175031 0.001923664 -0.003364339 -0.001106341 0.001202447 0.002537728 0.000893612 -0.000960886 0.001108093 -0.001971534 0.000844442 -0.002662692 0.000905744 0.000011974 0.003281535 0.003063711 -0.001309850 -0.001644226 -0.000074796 -0.001125014 -0.002613668 -0.003574006 0.003112962 -0.002380455 0.006708022 -0.006638831 0.007124230 0.154632792 0.032272321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1218.46776216619 -1218.46788896538 -0.000126799192 -1218.46784928542 0.000039679958 -1218.46789101012 -0.000041724693 -1218.46789271176 -0.000001701645 -1218.46791020745 -0.000017495691 -1218.46791040301 -0.000000195556 -1218.46791022892 0.000000174085 -1218.46791053730 -0.000000308378 -1218.46791055595 -0.000000018644 -1218.46791055799 -0.000000002042 -1218.46791055815 -0.000000000165 -1218.46791055821 -0.000000000057 -1218.46791055823 -0.000000000018 -1218.46791056 14 1.213409994327e+03 -5.842835169624e+03 1.918108263429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.329092 -18.785185 -18.783248 -18.763857 -14.056814 -9.988946 -9.984542 -9.976302 -9.954211 -9.950689 -9.950281 -9.940967 -9.940668 -9.932432 -9.930312 -9.924683 -9.922198 -9.920113 -9.917409 -7.919201 -5.938848 -5.938012 -5.936150 -1.000050 -0.952997 -0.902862 -0.869933 -0.823050 -0.787329 -0.747825 -0.716167 -0.710208 -0.697130 -0.672876 -0.628365 -0.607045 -0.589485 -0.575481 -0.551561 -0.532303 -0.511433 -0.503734 -0.476134 -0.456463 -0.449624 -0.442226 -0.432085 -0.421219 -0.415190 -0.412746 -0.407475 -0.400668 -0.395831 -0.375282 -0.368061 -0.367578 -0.355837 -0.350466 -0.340105 -0.336444 -0.335044 -0.328594 -0.298806 -0.275857 -0.267775 -0.265998 -0.259766 -0.258150 -0.253988 -0.244717 -0.216040 -0.206663 -0.108835 -0.105373 -0.092688 -0.074757 -0.052996 -0.034526 -0.016434 -0.012855 0.001285 0.050468 0.061797 0.071278 0.089051 0.098531 0.102419 0.109751 0.116264 0.123898 0.131482 0.132341 0.133251 0.138104 0.150972 0.154124 0.167496 0.169440 0.178722 0.181255 0.194783 0.206724 0.219248 0.226553 0.234101 0.239841 0.244446 0.254041 0.262182 0.267625 0.276134 0.286601 0.291616 0.303799 0.310892 0.316792 0.323943 0.330184 0.337308 0.340802 0.348028 0.349635 0.357349 0.360217 0.362012 0.369397 0.372872 0.380265 0.386499 0.392960 0.393576 0.398225 0.400845 0.411383 0.422658 0.431880 0.436011 0.438955 0.462240 0.467274 0.477281 0.492780 0.509288 0.532180 0.536662 0.540825 0.564445 0.574630 0.586256 0.589556 0.597154 0.605827 0.606756 0.621101 0.639095 0.662244 0.664171 0.676192 0.693883 0.707717 0.711184 0.717490 0.733485 0.753212 0.758398 0.773063 0.797382 0.819871 0.847606 0.849987 0.868997 0.887062 0.894082 0.914238 0.942441 0.942983 0.949824 0.976404 0.982026 0.993150 0.999654 1.015794 1.030333 1.055757 1.063609 1.075947 1.134122 1.142437 1.151697 1.197653 1.204386 1.232671 1.248514 1.303709 1.338621 1.377546 1.430316 1.435605 1.476474 1.575476 1.671372 5.047726 5.057949 5.137539 7.378315 22.247282 22.264308 22.490158 22.502486 22.537571 22.554976 22.561766 22.584162 22.624005 22.652924 22.664876 22.674428 22.745812 22.760394 31.492123 41.425217 41.432569 41.526170 191.621782 121.098453 29.118252 29.118666 29.117539 22.045610 15.955809 15.956776 15.953208 15.956760 15.954528 15.954523 15.954931 15.954928 15.953471 15.955911 15.954570 15.954210 15.955702 15.955895 18.408722 17.471034 17.476555 17.478278 2.556057 2.656151 2.838171 1.980358 1.534007 1.628067 1.702643 1.624540 1.704103 1.865408 1.785389 2.053497 1.586999 1.467183 1.590747 1.572016 1.501687 1.468702 1.386445 2.008492 1.399974 1.393879 1.581783 1.473443 1.465306 1.225869 2.315036 1.499196 0.932741 1.291731 1.283101 1.306278 1.964930 1.050795 1.536338 1.492202 1.344338 1.547587 1.534914 1.385622 2.059379 1.876451 1.435466 1.993878 2.249542 1.675354 1.341180 1.718318 2.115374 1.747667 3.032661 2.300420 1.401737 1.652565 2.503318 1.743533 2.769250 2.820689 1.441153 1.729078 1.136544 1.247616 1.799363 1.335366 1.151050 1.203168 1.293829 1.291812 1.253031 1.282007 1.342736 1.103939 1.263353 1.049145 1.274814 1.380871 1.283273 1.502629 1.225205 1.512127 1.433385 1.296354 1.590984 1.244425 1.297953 1.360119 1.397253 1.461019 1.619808 1.748151 1.341363 2.090657 1.504097 1.529537 1.513211 1.867035 2.158218 1.846578 1.747661 1.824453 1.846126 1.992631 1.857713 1.636807 2.188364 1.956625 1.665171 1.826684 1.781480 1.655193 1.961716 2.213219 1.972324 2.065910 2.396161 1.902745 2.029351 1.865179 2.194865 2.201320 2.692342 2.235970 1.966370 2.551845 2.319213 2.333706 2.836989 2.590447 2.565567 3.255667 1.973288 2.215426 2.439353 2.312619 2.374721 2.653174 2.562970 2.578205 2.322838 2.505341 2.460429 2.665621 2.601164 2.563318 2.620046 2.626298 2.734795 3.050127 2.936357 2.839280 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74104 1.22736 0.97804 1.00480 1.14195 0.58392 1.79633 1.79706 1.79683 0.20981 0.20918 0.20770 0.68573 0.69900 0.71222 0.47528 0.46582 0.27328 1.13287 0.85888 0.98111 1.01558 1.19625 1.13050 0.93441 0.48456 0.44070 0.35543 1.13286 0.85888 0.98066 1.01551 1.19890 1.14542 0.91905 0.47206 0.44928 0.33449 1.13257 0.85913 0.97945 0.86576 1.10314 1.01870 1.23231 0.34966 0.29548 0.37517 1.15927 0.83101 0.80743 0.86576 1.01621 1.06580 0.97443 0.34007 0.38797 0.30474 1.17445 0.81389 0.75071 0.57249 0.81795 0.81331 0.94152 0.11179 0.09937 -0.06749 1.17443 0.81395 0.76585 0.34776 0.79203 0.82939 0.92950 0.07179 -0.04096 -0.08319 1.17439 0.81405 0.75644 0.53795 0.83656 0.82899 0.94742 0.07310 0.10741 0.16641 1.17439 0.81403 0.75695 0.54068 0.85987 0.83400 0.91940 0.13904 0.12410 0.07113 1.17447 0.81404 0.76385 0.38851 0.83361 0.81273 0.91073 0.01820 0.04337 -0.21033 1.17432 0.81395 0.75169 0.44452 0.86570 0.85341 0.90103 0.07570 0.00438 -0.08633 1.17440 0.81406 0.75414 0.55367 0.85373 0.83098 0.92341 0.18600 0.17542 0.09574 1.17440 0.81405 0.75348 0.55658 0.84275 0.83099 0.93597 0.11361 0.16715 0.17628 1.17433 0.81408 0.75144 0.53535 0.84026 0.89382 0.89784 0.19753 0.18036 0.06689 1.17442 0.81401 0.75788 0.56356 0.81090 0.85768 0.93037 0.16451 0.17745 0.08142 1.17418 0.81434 0.72348 0.73425 0.89975 0.89964 0.93711 0.18372 0.18675 0.24319 1.17445 0.81410 0.76045 0.53616 0.80866 0.83964 0.94240 0.12156 0.06657 0.14993 1.17438 0.81418 0.75323 0.52885 0.84011 0.86184 0.91380 0.19611 0.14864 0.01359 1.17460 0.81396 0.79003 0.48889 0.81744 0.77570 0.90177 0.16206 0.15209 0.11825 0.47954 0.16404 0.50758 0.20922 0.50697 0.21397 0.51373 0.23813 0.51385 0.23902 0.50797 0.20634 0.50917 0.21519 0.50890 0.25832 0.50906 0.25812 0.50493 0.24870 0.51503 0.25020 0.51465 0.24774 0.51416 0.32549 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 S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.994644 -0.530284 -0.507125 -0.211358 -0.752686 -0.028010 0.399453 -0.242717 -0.233590 0.450815 0.201632 -0.361559 -0.365263 -0.351918 -0.332188 -0.796399 -0.213918 -0.244739 -0.194810 0.356423 0.283207 0.279054 0.248139 0.247137 0.285699 0.275642 0.232786 0.232822 0.246370 0.234773 0.237615 0.160353 0.00000 1.50767204e+00 1.47775089e+00 -1.44340085e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8321 3.7561 -3.6688 6.5002 -106.1482 -137.7307 -119.5625 11.9717 8.0630 -10.0270 14.9989 -16.5836 1.5847 11.9717 8.0630 -10.0270 87.4023 89.9381 -78.2678 7.7273 46.7037 -56.8565 42.7175 -4.7654 -28.4622 33.1225 -4574.9530 -2009.6931 -1573.3804 232.3370 477.0474 177.0792 -4.7143 504.1338 -109.8968 -1050.2025 -1081.2564 -649.9745 -119.7171 140.4222 167.4477 0 -1218.4679106 5.774E-9 6.948E-6 11.1513319,-12.3294919,1.17816,8.900689,5.9946092,-7.4547997 C01 [X(C14H13N1O3S1)] 1.507672 1.4777509 -1.4434009 @ -0.000012318 -0.000009664 0.000045121 -0.000003616 0.000016843 -0.000017154 -0.000002591 -0.000000998 0.000000658 -0.000009214 0.000010108 0.000002490 0.000002264 -0.000006905 0.000000819 0.000015521 0.000012303 -0.000002706 0.000004764 -0.000002525 -0.000001501 0.000005443 0.000005882 0.000000275 -0.000001662 -0.000001894 0.000002892 -0.000002649 -0.000001179 -0.000001519 0.000005532 -0.000006011 0.000000408 -0.000003700 -0.000000157 -0.000001465 0.000002674 0.000000322 0.000003677 -0.000004984 -0.000011325 -0.000002072 -0.000001408 0.000001757 -0.000001146 0.000003024 0.000007335 -0.000003900 -0.000002232 0.000002310 0.000002646 0.000001741 -0.000009226 -0.000003089 0.000008808 -0.000004275 -0.000006118 0.000001283 0.000007151 -0.000009225 0.000001508 0.000002979 0.000001374 0.000000676 -0.000001931 0.000003177 -0.000000680 0.000005087 -0.000000200 -0.000001100 -0.000002184 -0.000000658 0.000004355 -0.000001294 0.000002469 -0.000002292 -0.000001406 -0.000003749 -0.000002071 -0.000002835 -0.000001901 -0.000003203 0.000000916 -0.000003739 -0.000002691 0.000000755 0.000000099 0.000000298 -0.000006646 0.000000080 -0.000000509 -0.000005388 -0.000002571 -0.000000972 0.000002093 -0.000003473 262.2196999999998 AuxInfo=1/0/N:16,18,17,15,14,12,13,8,9,19,10,11,6,7,5,4,2,3,1/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:32SO1O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;;s7;s8s10;s9s10;s7;s11;s10;s14;s15s17;s4s11;s5;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000274241 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.2196999999998 0 1 AuxInfo=1/0/N:16,18,17,15,14,12,13,8,9,19,10,11,6,7,5,4,2,3,1/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:32SO1O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;;s7;s8s10;s9s10;s7;s11;s10;s14;s15s17;s4s11;s5;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17160.inp" -scrdir="/scratch/" chk=000274241-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 000274241 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000145 0.000038 0.171398 0.030626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.372456e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.8490326895 224 520 224 72 72 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 32 32 32 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 0 262.2196999999998 AuxInfo=1/0/N:16,18,17,15,14,12,13,8,9,19,10,11,6,7,5,4,2,3,1/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:32SO1O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;;s7;s8s10;s9s10;s7;s11;s10;s14;s15s17;s4s11;s5;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624521 0.000000 1.624722 2.842466 0.000000 5.925694 6.314852 6.975390 0.000000 1.831122 2.657096 2.859642 4.179179 0.000000 1.882856 2.876910 2.838014 6.279294 2.917250 0.000000 2.906120 4.030486 3.456007 3.721105 1.410042 3.587439 0.000000 2.822969 3.169653 4.098052 6.256679 3.559399 1.404100 4.349938 0.000000 2.834868 4.098935 3.088559 7.040791 3.812059 1.402971 4.073441 2.476311 0.000000 4.678809 5.440197 5.403268 7.707287 5.423574 2.796181 5.730472 2.468197 2.468372 0.000000 4.179567 5.071188 4.888019 2.428030 2.461874 4.650295 1.438874 5.120959 5.168017 6.427143 0.000000 4.135581 4.552651 5.224602 7.009184 4.805656 2.406614 5.370442 1.411234 2.837362 1.421491 6.000706 0.000000 4.144230 5.235137 4.487770 7.707563 4.993187 2.406190 5.151166 2.836752 1.412288 1.420140 6.039331 2.445503 0.000000 3.300076 4.732440 3.193107 4.895149 2.468940 3.853512 1.423137 4.923397 3.863597 5.845785 2.468300 5.813111 4.958735 0.000000 5.355145 6.404880 5.803029 2.886864 3.754472 5.683840 2.468977 6.238277 5.926072 7.166534 1.423009 6.953351 6.676839 2.828413 0.000000 6.195283 6.903333 6.868594 8.779770 6.884081 4.312880 7.097157 3.855739 3.856476 1.516869 7.665399 2.552497 2.552089 7.165722 8.278409 0.000000 4.694972 6.130858 4.482170 5.110611 3.749276 5.032148 2.452992 6.047228 4.814334 6.617448 2.830981 6.757024 5.693927 1.407955 2.432682 7.782386 0.000000 5.577004 6.862546 5.653805 4.289878 4.264877 5.853004 2.855116 6.644697 5.785446 7.256144 2.463272 7.294599 6.530354 2.461755 1.403799 8.334235 1.418769 0.000000 4.668082 5.138512 5.721030 1.263648 2.920393 5.101294 2.552608 5.198043 5.894693 6.765926 1.479882 6.073135 6.670869 3.838616 2.498068 7.954741 4.308144 3.797772 0.000000 2.370000 2.540834 3.519457 3.952175 1.024348 3.601209 2.148548 3.974162 4.674122 6.090824 2.780390 5.279383 5.818024 3.354120 4.160751 7.538092 4.553503 4.888779 2.774594 0.000000 2.931151 2.738533 4.427446 5.983240 3.490556 2.178799 4.502186 1.094634 3.460337 3.467292 5.160574 2.193256 3.931037 5.324891 6.413215 4.743979 6.516018 7.006902 4.967983 3.615492 0.000000 2.948313 4.397821 2.614854 7.356627 3.929858 2.175576 4.021557 3.458878 1.094277 3.468159 5.242363 3.931181 2.196086 3.462829 5.870651 4.746233 4.351642 5.508359 6.185143 4.867284 4.349637 0.000000 4.991502 5.152168 6.201528 7.303224 5.543782 3.402742 6.157748 2.168602 3.933091 2.181072 6.630418 1.095741 3.439301 6.739524 7.604909 2.756063 7.661326 8.075147 6.486395 5.876365 2.520789 5.026839 0.000000 5.003817 6.197916 5.073086 8.460825 5.830125 3.401946 5.814272 3.932494 2.169076 2.179947 6.691346 3.439581 1.095747 5.390105 7.149732 2.756117 5.929324 6.812691 7.456306 6.719046 5.026729 2.524362 4.346386 0.000000 2.901307 4.423835 2.329290 5.859085 2.706330 3.572285 2.181163 4.831870 3.441294 5.707207 3.459785 5.756590 4.666373 1.094171 3.920969 7.067902 2.175645 3.450748 4.728009 3.628963 5.304957 2.814982 6.759705 5.048656 0.000000 6.295381 7.222969 6.850361 2.523723 4.613743 6.568739 3.444824 6.970813 6.864268 7.881451 2.155260 7.615154 7.517446 3.923707 1.095862 8.905038 3.441007 2.187938 2.653740 4.866602 7.070567 6.885803 8.159518 7.995619 5.016147 0.000000 6.693065 7.592775 7.202095 9.039498 7.282473 4.835787 7.295847 4.614307 4.114760 2.180222 7.823852 3.425447 2.723321 7.196079 8.258704 1.103615 7.632347 8.169992 8.251632 8.026097 5.575013 4.841186 3.747061 2.524040 7.121313 8.875013 0.000000 6.687788 7.258917 7.552734 8.638390 7.197889 4.834837 7.424398 4.105795 4.620242 2.180065 7.822024 2.712592 3.432304 7.661773 8.447515 1.103481 8.258870 8.651995 7.927955 7.756846 4.826110 5.584971 2.504001 3.759466 7.689703 8.962426 1.787343 0.000000 6.648159 7.239455 7.235439 9.734635 7.561999 4.805262 7.894550 4.348238 4.335339 2.170839 8.570690 3.084314 3.065712 7.926398 9.243959 1.107208 8.617003 9.267825 8.861458 8.193227 5.191978 5.173809 3.197396 3.166559 7.707151 9.914368 1.780166 1.780230 0.000000 5.297447 6.812845 4.780853 6.185956 4.628157 5.570087 3.439496 6.697178 5.108024 7.004034 3.926832 7.327198 5.928692 2.162604 3.427144 8.098606 1.095877 2.182671 5.403871 5.479819 7.270224 4.461314 8.288556 5.978176 2.490689 4.354246 7.838485 8.675318 8.881074 0.000000 6.640661 7.951908 6.626726 4.953177 5.359160 6.841551 3.949459 7.629335 6.654874 8.040963 3.455878 8.183281 7.293684 3.450874 2.175247 9.012205 2.186408 1.094407 4.671298 5.967744 8.033187 6.331894 8.950332 7.457826 4.351184 2.536078 8.739223 9.321565 9.968361 2.518318 0.000000 4.113041 4.305760 5.382869 2.060994 2.536630 4.581371 2.742944 4.506298 5.584828 6.354707 2.211339 5.478409 6.383653 4.152428 3.477048 7.591721 4.916583 4.662277 1.118420 2.153767 4.098664 5.992790 5.823466 7.279039 4.858906 3.756043 8.028860 7.541430 8.423304 5.994152 5.617374 0.000000 C14H13NO3S 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 0 262.2196999999998 AuxInfo=1/0/N:16,18,17,15,14,12,13,8,9,19,10,11,6,7,5,4,2,3,1/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:32SO1O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;;s7;s8s10;s9s10;s7;s11;s10;s14;s15s17;s4s11;s5;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4384084 0.2182485 0.2012425 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= 10440 NPrTT= 53087 LenC2= 9223 LenP2D= 29328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.94D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 211 212 212 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1217.78658901577 -1216.81510636090 0.971482654871 -1217.63188593179 -0.816779570886 -1215.47105721103 2.160828720753 -1218.35664684242 -2.885589631393 -1218.31788451684 0.038762325588 -1218.42533442111 -0.107449904277 -1218.46218082131 -0.036846400193 -1218.46608740596 -0.003906584656 -1218.46767225026 -0.001584844295 -1218.46786626041 -0.000194010148 -1218.46788451087 -0.000018250460 -1218.46788761033 -0.000003099460 -1218.46790912567 -0.000021515345 -1218.46790929427 -0.000000168602 -1218.46790926248 0.000000031789 -1218.46790950596 -0.000000243473 -1218.46790956738 -0.000000061428 -1218.46790957296 -0.000000005574 -1218.46790957366 -0.000000000705 -1218.46790957373 -0.000000000064 -1218.46790957373 0.000000000002 -1218.46790957 22 1.213409959764e+03 -5.842835106103e+03 1.918108204076e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237415. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 6.14D+02 1.21D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 2.62D+02 3.28D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 8.38D-01 1.00D-01. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 3.56D-04 1.88D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 8.74D-08 2.49D-05. 10 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 8.47D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 2.84D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 478 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.084 -6.190 171.736 -0.139 7.584 203.839 338.760 -36.272 350.594 17.918 12.403 524.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2496.400S 2018-03-12T14:08:26.000+01:00 -88.32909 -18.78519 -18.78325 -18.76386 -14.05681 -9.98895 -9.98455 -9.97630 -9.95421 -9.95069 -9.95028 -9.94097 -9.94067 -9.93243 -9.93031 -9.92469 -9.92220 -9.92011 -9.91741 -7.91920 -5.93885 -5.93801 -5.93615 -1.00005 -0.95300 -0.90286 -0.86994 -0.82305 -0.78733 -0.74782 -0.71617 -0.71021 -0.69713 -0.67287 -0.62836 -0.60705 -0.58948 -0.57548 -0.55156 -0.53231 -0.51144 -0.50374 -0.47614 -0.45646 -0.44963 -0.44223 -0.43209 -0.42122 -0.41519 -0.41275 -0.40747 -0.40067 -0.39583 -0.37528 -0.36806 -0.36758 -0.35584 -0.35047 -0.34011 -0.33644 -0.33505 -0.32859 -0.29881 -0.27586 -0.26778 -0.26600 -0.25977 -0.25815 -0.25399 -0.24472 -0.21604 -0.20667 -0.10883 -0.10537 -0.09269 -0.07476 -0.05300 -0.03453 -0.01644 -0.01285 0.00129 0.05047 0.06180 0.07127 0.08905 0.09852 0.10242 0.10975 0.11626 0.12390 0.13148 0.13234 0.13324 0.13810 0.15097 0.15410 0.16749 0.16941 0.17869 0.18125 0.19478 0.20675 0.21921 0.22656 0.23406 0.23985 0.24445 0.25406 0.26219 0.26764 0.27609 0.28660 0.29160 0.30382 0.31087 0.31679 0.32389 0.33017 0.33730 0.34080 0.34803 0.34963 0.35735 0.36020 0.36199 0.36938 0.37288 0.38023 0.38648 0.39292 0.39358 0.39815 0.40084 0.41137 0.42267 0.43190 0.43600 0.43895 0.46227 0.46727 0.47727 0.49278 0.50932 0.53218 0.53669 0.54082 0.56443 0.57460 0.58627 0.58955 0.59715 0.60583 0.60676 0.62116 0.63913 0.66226 0.66422 0.67616 0.69389 0.70774 0.71118 0.71755 0.73349 0.75321 0.75839 0.77306 0.79739 0.81987 0.84760 0.84999 0.86899 0.88706 0.89408 0.91424 0.94243 0.94298 0.94982 0.97639 0.98201 0.99317 0.99964 1.01586 1.03039 1.05575 1.06361 1.07597 1.13413 1.14245 1.15172 1.19766 1.20438 1.23269 1.24854 1.30372 1.33864 1.37755 1.43033 1.43562 1.47647 1.57546 1.67134 5.04773 5.05794 5.13755 7.37832 22.24728 22.26431 22.49016 22.50249 22.53757 22.55497 22.56177 22.58416 22.62400 22.65292 22.66487 22.67443 22.74581 22.76039 31.49212 41.42522 41.43257 41.52616 191.62179 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 S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.994683 -0.530285 -0.507170 -0.211343 -0.752629 -0.027900 0.399512 -0.242801 -0.233608 0.450846 0.201514 -0.361593 -0.365230 -0.351986 -0.332187 -0.796409 -0.213846 -0.244732 -0.194844 0.356405 0.283225 0.279059 0.248139 0.247121 0.285743 0.275650 0.232777 0.232816 0.246365 0.234741 0.237621 0.160346 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 S O O O N C C C C C C C C C C C C C C 0.994683 -0.530285 -0.507170 -0.211343 -0.396224 -0.027900 0.399512 0.040424 0.045451 0.450846 0.201514 -0.113454 -0.118109 -0.066243 -0.056537 -0.084450 0.020895 -0.007110 -0.034498 0.00000 -1.64803515e+00 -1.76530584e+00 -8.40957596e-01 2.12084253e+02 -6.18966523e+00 1.71735769e+02 -1.38593599e-01 7.58438470e+00 2.03838716e+02 -22.8126 -6.4131 -2.9478 -0.0016 -0.0014 0.0009 4.7419 8.9079 19.5549 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.7422 7.1687 19.3393 31.4822 75.7074 102.6022 111.1034 124.2047 130.1899 177.0666 201.9777 204.0673 220.9320 234.3698 266.1082 274.7898 301.4163 329.6211 378.2194 399.0583 406.3359 424.0238 444.3555 455.8192 503.5570 521.8039 580.5183 590.0995 620.6782 633.0703 677.0296 705.6116 734.0119 775.8430 777.2565 805.2853 808.0066 827.5895 845.0452 848.0088 893.4541 947.3393 960.3846 967.6610 980.2838 990.1841 991.4188 992.1212 1003.1600 1041.9213 1049.5246 1050.9128 1086.3050 1120.8244 1173.6191 1185.7074 1204.5860 1218.8989 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