Gaussian 09 GINC-KIMIK2029 CBGUSER 000257568 EM64L-G09RevD.01 23-Feb-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 325.6860999999998 0 1 AuxInfo=1/0/N:22,19,20,17,18,13,14,11,12,16,21,10,15,9,1,6,8,7,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.1,20.1,21.1/rA:34ClSO1O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s2;s6;s9;s9;s10s11;s10s12;s8;s5s6;s15;s15;s17;s18;s1s19s20;s16;s11;s12;s13;s14;s6;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21573.inp" -scrdir="/scratch/" chk=000257568.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257568 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 22 22 22 21 3 4 7 9 16 10 16 27 8 15 11 12 13 14 13 23 14 24 25 26 17 18 22 19 28 20 29 21 30 21 31 32 33 34 1.7237 1.4418 1.4435 1.7836 1.7174 1.2101 1.4218 1.4259 1.024 1.2402 1.4433 1.4014 1.4012 1.4084 1.4164 1.3916 1.0975 1.3906 1.0977 1.0968 1.0869 1.4086 1.4099 1.5005 1.3947 1.0935 1.3953 1.0939 1.3984 1.0904 1.3979 1.0908 1.0987 1.1051 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 10 10 16 2 7 2 2 11 6 6 13 9 9 13 9 9 14 10 10 11 10 10 12 8 8 17 5 5 6 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 16 16 16 32 32 33 2 2 2 2 2 2 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 7 9 7 9 9 16 27 27 8 15 11 12 12 13 14 14 13 23 23 14 24 24 11 25 25 12 26 26 17 18 18 6 22 22 19 28 28 20 29 29 21 30 30 21 31 31 19 20 20 32 33 34 33 34 34 121.3794 106.8821 110.0652 107.0821 109.5033 99.6285 126.3094 115.7424 117.948 117.7969 119.6422 120.3168 119.9231 119.7578 122.6157 117.2094 120.1746 120.67 119.99 119.3378 120.574 119.8739 119.5499 119.4325 120.4552 120.1121 119.3899 120.9224 119.6876 125.078 114.3143 120.6072 122.1151 124.5321 113.3527 119.7893 119.8025 120.4082 119.6542 119.8513 120.4945 118.7727 120.646 120.5814 118.8588 120.5467 120.5944 118.8281 118.8541 122.3177 112.8063 109.7324 112.7465 106.5879 108.0443 106.5556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 3 3 4 4 7 7 16 16 27 27 10 10 27 27 2 7 7 2 2 12 12 2 2 11 11 6 6 14 14 6 6 13 13 9 9 23 23 9 9 24 24 8 8 18 18 8 8 17 17 5 5 5 6 6 6 15 15 28 28 15 15 29 29 17 17 30 30 18 18 31 31 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 9 9 9 9 9 9 10 10 10 10 16 16 16 16 8 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 8 8 11 12 11 12 11 12 13 14 13 14 5 22 5 22 15 17 18 13 23 13 23 14 24 14 24 11 25 11 25 12 26 12 26 10 25 10 25 10 26 10 26 19 28 19 28 20 29 20 29 32 33 34 32 33 34 21 30 21 30 21 31 21 31 1 20 1 20 1 19 1 19 66.6256 -64.8672 -178.8456 25.1439 -154.3037 160.9893 -18.4582 -86.9146 93.6379 0.9834 -179.1937 -178.859 0.964 0.5215 -179.5586 -179.6392 0.2807 -179.88 1.7979 -178.4458 -179.8181 -0.361 -0.3696 179.0875 179.7207 0.2557 0.27 -179.1949 179.9331 0.0824 0.1153 -179.7354 179.9602 -0.176 -0.2123 179.6515 0.1764 -179.9724 -179.2842 0.567 0.0186 -179.8469 179.4853 -0.3802 179.7858 -0.1622 0.0438 -179.9041 -179.8534 0.1474 -0.0851 179.9157 118.6434 -0.0319 -118.6283 -61.2743 -179.9495 61.454 0.0211 -179.9458 179.9688 0.0019 0.06 -179.9839 -179.9408 0.0152 179.9599 -0.0464 -0.0732 179.9205 179.9991 0.0054 0.0431 -179.9506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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 34 34 34 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= 13530 NPrTT= 68392 LenC2= 10358 LenP2D= 31773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.25D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00237 0.00485 0.00927 0.01308 0.01371 0.01407 0.01489 0.01782 0.01854 0.01950 0.01961 0.02024 0.02054 0.02071 0.02091 0.02107 0.02118 0.02123 0.02129 0.02132 0.02138 0.02150 0.02192 0.02218 0.02244 0.04352 0.05112 0.05530 0.06951 0.07565 0.09398 0.12483 0.14800 0.15640 0.15966 0.15998 0.16004 0.16006 0.16015 0.16037 0.16072 0.16154 0.16220 0.16672 0.17840 0.20388 0.21993 0.22149 0.22617 0.23057 0.23124 0.23813 0.24279 0.24428 0.25000 0.25076 0.25544 0.26416 0.28951 0.30835 0.32654 0.33231 0.33778 0.33836 0.33966 0.33983 0.34052 0.34418 0.34440 0.34671 0.34748 0.34796 0.35299 0.36403 0.40318 0.40751 0.41426 0.41687 0.41850 0.42595 0.43806 0.44413 0.44667 0.45015 0.45826 0.45940 0.46112 0.46896 0.50253 0.52238 0.63110 0.72006 0.99762 1.14670 2.12776 RFO step: Lambda=-1.34104326D-07. 1 2 3 0.00179087 0.00000193 0.00000000 0.00000110 0.00000044 0.00000044 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 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 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 3.42949 3.10170 3.53408 5.83677 3.57683 2.38968 2.68786 2.64670 1.93186 2.26309 2.75231 2.65265 2.66016 2.68862 2.69180 2.66444 2.07290 2.65923 2.06849 2.06162 2.07401 2.68012 2.66965 2.88611 2.65990 2.06725 2.66459 2.06131 2.66720 2.06610 2.66334 2.06560 2.08617 2.08552 2.08535 1.89928 1.91443 1.80685 1.01542 1.57032 2.43676 2.24685 2.01224 2.02409 1.24222 2.34741 2.04717 2.10458 2.13104 2.14691 2.04288 2.09339 2.08757 2.07441 2.12120 2.06804 2.11498 2.10009 2.08342 2.08330 2.11647 2.10289 2.09477 2.08551 2.03782 2.12034 2.12498 2.15708 2.12689 1.99921 2.08020 2.09600 2.10699 2.07429 2.07897 2.12990 2.07484 2.10499 2.10335 2.08175 2.09923 2.10220 2.07457 2.07830 2.13031 1.99319 1.90015 1.90001 1.89832 1.89881 1.86950 1.60008 -0.15292 -0.90481 0.03619 -3.13492 1.94509 -1.22603 2.56426 -0.60685 -0.00831 3.13555 3.13336 -0.00596 -0.00090 3.14012 3.14062 -0.00155 -3.02149 -0.13451 2.99675 3.11169 -0.03150 0.00009 3.14009 -3.10724 0.04667 0.00338 -3.12589 -3.13787 0.00355 0.00140 -3.14037 3.14152 -0.00637 0.00212 3.13741 -0.00249 3.13928 3.14075 -0.00067 -0.00444 -3.13977 3.12494 -0.01039 3.13560 -0.00461 0.00437 -3.13585 -3.13269 0.00139 -0.00194 3.13213 -3.13330 1.02479 -1.00766 0.00886 -2.11625 2.13449 -0.00261 3.14051 3.13759 -0.00247 -0.00215 3.13666 -3.13599 0.00281 -3.14061 -0.00148 -0.00054 3.13859 -3.14016 0.00390 0.00423 -3.13489 -0.00002 0.00005 0.00014 -0.00006 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00003 -0.00009 0.00003 -0.00009 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00009 0.00096 -0.00085 -0.00043 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00012 -0.00002 0.00006 -0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00066 -0.00004 -0.00009 0.00009 -0.00045 0.00003 -0.00002 -0.00001 0.00029 0.00009 0.00017 -0.00013 -0.00005 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00002 -0.00005 0.00003 0.00000 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0.00007 0.00001 -0.00005 0.00014 -0.00062 0.00027 -0.00177 0.00052 0.00046 0.00036 0.00030 0.00194 0.00187 0.00117 0.00108 0.00084 0.00075 -0.00027 -0.00046 0.00006 -0.00013 -0.00008 0.00252 0.00278 0.00001 -0.00008 0.00008 -0.00002 -0.00001 -0.00007 -0.00008 -0.00013 -0.00017 -0.00035 -0.00008 -0.00025 0.00017 0.00024 0.00007 0.00015 0.00000 0.00018 0.00010 0.00028 0.00000 -0.00007 0.00006 -0.00002 0.00014 0.00022 -0.00012 -0.00005 -0.00025 -0.00034 0.00002 -0.00007 0.00033 0.00040 0.00014 0.00051 0.00059 0.00033 0.00011 0.00010 0.00004 0.00003 0.00008 0.00004 0.00017 0.00014 0.00001 -0.00001 0.00002 0.00000 -0.00011 -0.00008 -0.00007 -0.00005 3.42959 3.10171 3.53507 5.83483 3.57642 2.38969 2.68786 2.64672 1.93187 2.26310 2.75218 2.65264 2.66022 2.68859 2.69182 2.66446 2.07290 2.65920 2.06849 2.06161 2.07401 2.68016 2.66969 2.88612 2.65989 2.06726 2.66456 2.06132 2.66719 2.06610 2.66334 2.06560 2.08620 2.08551 2.08534 1.89911 1.91567 1.80682 1.01547 1.57037 2.43594 2.24686 2.01223 2.02410 1.24278 2.34752 2.04735 2.10446 2.13098 2.14692 2.04287 2.09339 2.08761 2.07445 2.12112 2.06807 2.11493 2.10012 2.08341 2.08330 2.11648 2.10290 2.09475 2.08552 2.03781 2.12044 2.12489 2.15706 2.12703 1.99909 2.08026 2.09593 2.10700 2.07433 2.07894 2.12990 2.07482 2.10499 2.10337 2.08175 2.09925 2.10218 2.07458 2.07829 2.13031 1.99294 1.90026 1.90008 1.89833 1.89876 1.86964 1.59947 -0.15264 -0.90658 0.03672 -3.13446 1.94545 -1.22573 2.56620 -0.60497 -0.00713 3.13663 3.13421 -0.00522 -0.00117 3.13966 3.14067 -0.00167 -3.02157 -0.13199 2.99954 3.11170 -0.03159 0.00017 3.14007 -3.10726 0.04660 0.00330 -3.12602 -3.13804 0.00320 0.00132 -3.14062 -3.14150 -0.00613 0.00219 3.13756 -0.00249 3.13946 3.14085 -0.00039 -0.00444 -3.13984 3.12500 -0.01041 3.13574 -0.00440 0.00424 -3.13589 -3.13294 0.00104 -0.00192 3.13206 -3.13296 1.02519 -1.00752 0.00937 -2.11566 2.13482 -0.00250 3.14061 3.13763 -0.00244 -0.00207 3.13670 -3.13582 0.00295 -3.14060 -0.00149 -0.00052 3.13859 -3.14026 0.00382 0.00416 -3.13495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000020 0.006049 0.001791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.158870e-07 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 1 2 2 2 2 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 22 22 22 21 3 4 7 9 16 10 16 27 8 15 11 12 13 14 13 23 14 24 25 26 17 18 22 19 28 20 29 21 30 21 31 32 33 34 1.8148 1.6413 1.8702 3.0887 1.8928 1.2646 1.4224 1.4006 1.0223 1.1976 1.4565 1.4037 1.4077 1.4228 1.4244 1.41 1.0969 1.4072 1.0946 1.091 1.0975 1.4183 1.4127 1.5273 1.4076 1.0939 1.41 1.0908 1.4114 1.0933 1.4094 1.0931 1.104 1.1036 1.1035 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 3 3 3 4 4 7 10 10 16 2 7 2 2 11 6 6 13 9 9 13 9 9 14 10 10 11 10 10 12 8 8 17 5 5 6 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 16 16 16 32 32 33 2 2 2 2 2 2 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 7 9 7 9 9 16 27 27 8 15 11 12 12 13 14 14 13 23 23 14 24 24 11 25 25 12 26 26 17 18 18 6 22 22 19 28 28 20 29 29 21 30 30 21 31 31 19 20 20 32 33 34 33 34 34 108.8204 109.6885 103.5251 58.1794 89.9726 139.6162 128.7353 115.293 115.9717 71.1742 134.4965 117.2941 120.5836 122.0998 123.0088 117.0484 119.9426 119.6089 118.8552 121.5358 118.4902 121.1796 120.3264 119.371 119.3641 121.2648 120.4869 120.0214 119.4907 116.7586 121.4863 121.7524 123.5918 121.8619 114.5462 119.1866 120.0917 120.7217 118.8479 119.1161 122.0346 118.8798 120.6071 120.513 119.2752 120.2772 120.4474 118.8642 119.0781 122.0576 114.2013 108.8707 108.8624 108.7657 108.794 107.1147 -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 = 0.0|-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 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 3 4 9 3 3 4 4 7 7 16 16 27 27 10 10 27 27 2 7 7 2 2 12 12 2 2 11 11 6 6 14 14 6 6 13 13 9 9 23 23 9 9 24 24 8 8 18 18 8 8 17 17 5 5 5 6 6 6 15 15 28 28 15 15 29 29 17 17 30 30 18 18 31 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 9 9 9 9 9 9 10 10 10 10 16 16 16 16 8 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 8 8 11 12 11 12 11 12 13 14 13 14 5 22 5 22 15 17 18 13 23 13 23 14 24 14 24 11 25 11 25 12 26 12 26 10 25 10 25 10 26 10 26 19 28 19 28 20 29 20 29 32 33 34 32 33 34 21 30 21 30 21 31 21 31 1 20 1 20 1 19 1 91.6781 -8.7616 -51.8418 2.0738 -179.6175 111.4452 -70.2461 146.9214 -34.7699 -0.4759 179.6538 179.5285 -0.3417 -0.0515 179.9159 179.944 -0.0886 -173.1187 -7.707 171.7013 178.2866 -1.8051 0.0053 179.9137 -178.0319 2.6739 0.1938 -179.1004 -179.7865 0.2036 0.0802 -179.9297 -180.004 -0.3649 0.1216 179.7606 -0.1426 179.8675 179.9515 -0.0384 -0.2546 -179.8955 179.0458 -0.5951 179.6566 -0.2642 0.2501 -179.6707 -179.49 0.0794 -0.1114 179.458 -179.5246 58.7159 -57.7347 0.5074 -121.252 122.2973 -0.1496 179.9379 179.7708 -0.1418 -0.1229 179.7172 -179.6791 0.161 -179.9434 -0.0845 -0.0308 179.8281 -179.9178 0.2236 0.2424 -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 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 0 325.6860999999998 AuxInfo=1/0/N:22,19,20,17,18,13,14,11,12,16,21,10,15,9,1,6,8,7,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.1,20.1,21.1/rA:34ClSO1O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s2;s6;s9;s9;s10s11;s10s12;s8;s5s6;s15;s15;s17;s18;s1s19s20;s16;s11;s12;s13;s14;s6;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.434775 0.000000 8.845749 1.441791 0.000000 8.846436 1.443471 2.515895 0.000000 12.434634 6.805017 7.033648 7.761522 0.000000 11.961983 5.936421 6.584423 6.545225 2.309152 0.000000 6.697775 1.783616 2.598778 2.603349 7.265590 6.483684 0.000000 5.929756 2.604349 3.104559 3.095702 8.459189 7.722679 1.240233 0.000000 9.198849 1.717381 2.593687 2.586171 5.206988 4.219239 2.674951 3.847529 0.000000 10.926799 4.515912 5.190041 5.177764 2.913645 1.421781 5.129342 6.368786 2.798541 0.000000 9.611552 2.709770 2.975634 3.856937 4.137375 3.738585 3.426642 4.589103 1.401352 2.417863 0.000000 9.716939 2.704367 3.840178 2.931108 5.268024 3.699660 3.493940 4.637758 1.401210 2.423444 2.424122 0.000000 10.472228 4.006046 4.348704 4.994141 2.800530 2.482639 4.614046 5.821456 2.426874 1.408356 1.391575 2.806732 0.000000 10.570622 4.000682 4.984594 4.310175 4.310842 2.422658 4.664024 5.859638 2.424726 1.416403 2.804140 1.390577 2.448467 0.000000 4.491263 3.972656 4.448379 4.445007 9.154892 8.491634 2.322018 1.443262 4.978865 7.224067 5.591372 5.667265 6.700854 6.764787 0.000000 12.647126 6.913432 7.356123 7.689297 1.210109 1.425901 7.405883 8.634600 5.221567 2.540786 4.414887 4.957609 3.025524 3.780421 9.343998 0.000000 3.985203 4.650809 5.241976 5.266850 8.752403 8.156402 2.867330 2.530535 5.226417 7.023172 5.669206 5.796457 6.564464 6.676063 1.408550 8.926840 0.000000 3.986340 4.984854 5.288609 5.260012 10.523975 9.873242 3.540640 2.397158 6.210666 8.582714 6.862709 6.907996 8.034899 8.073782 1.409868 10.735004 2.448255 0.000000 2.692804 6.037655 6.577494 6.598531 9.808289 9.283465 4.255380 3.782763 6.597015 8.234869 6.981535 7.111318 7.798893 7.916995 2.425095 9.992765 1.394678 2.819279 0.000000 2.692786 6.298787 6.615020 6.593023 11.418217 10.823812 4.735386 3.694564 7.401672 9.600295 7.981855 8.043578 9.072218 9.127179 2.425103 11.637429 2.817370 1.395287 2.449490 0.000000 1.723700 6.717695 7.144203 7.144086 11.075920 10.539462 4.994261 4.206675 7.542386 9.425155 8.009703 8.108064 8.946607 9.036054 2.767564 11.282909 2.403781 2.404985 1.398400 1.397948 0.000000 13.807309 8.303344 8.812717 8.977560 2.403027 2.445603 8.776007 10.007341 6.592082 3.815948 5.884404 6.144841 4.503034 4.841946 10.670515 1.500517 10.177833 12.072025 11.182029 12.930928 12.506291 0.000000 9.447690 2.866623 2.616654 4.204068 4.566390 4.631048 3.483212 4.491864 2.169249 3.411451 1.097452 3.419565 2.153461 3.901534 5.471450 5.082469 5.626264 6.660749 6.906478 7.773146 7.856242 6.581311 0.000000 9.635485 2.855521 4.165504 2.539134 6.312176 4.576257 3.597938 4.577467 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0.81402 0.76192 0.54480 0.91668 0.96260 0.72878 0.03450 0.14990 0.21172 1.17435 0.81407 0.75390 0.51285 0.90038 0.95634 0.77462 -0.09434 0.16121 0.22341 1.17435 0.81409 0.75375 0.50558 0.95817 0.89943 0.77661 0.15896 -0.08729 0.22151 1.17442 0.81395 0.76150 0.60597 0.87266 0.89951 0.81483 -0.02473 -0.00705 0.24518 1.17414 0.81429 0.72468 0.72287 0.89357 0.91741 0.94912 0.16762 0.19143 0.26246 0.50814 0.21807 0.50782 0.21650 0.50043 0.18145 0.51795 0.24395 0.49633 0.19239 0.50880 0.21103 0.50898 0.21824 0.51197 0.22580 0.51186 0.22342 0.50651 0.24769 0.50245 0.22822 0.50628 0.24654 3.1635 -6.4030 -2.9821 7.7395 -98.6455 -155.1306 -145.0477 -10.6187 -19.0270 5.8763 34.2957 -22.1893 -12.1064 -10.6187 -19.0270 5.8763 267.7547 -79.0710 19.3805 65.9343 -28.2392 -89.3518 54.1036 -7.2463 14.4648 22.4118 -12862.4413 -2737.9462 -683.6184 -1204.7834 -512.0284 -375.4855 189.5269 -150.8042 211.8497 -2756.1646 -2689.9301 -623.8511 163.1937 -43.0772 -93.8203 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 0 325.6860999999998 AuxInfo=1/0/N:22,13,14,11,12,16,10,9,6,5,3,4,2;19,20,17,18,21,15,1,7,8/E:(2,3)(4,5)(11,12);(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:34ClS3O1O1O1NN1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;;s7;s2;s6;s9;s9;s10s11;s10s12;s8;s5s6;s15;s15;s17;s18;s1s19s20;s16;s11;s12;s13;s14;s6;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.526422 0.000000 8.970873 1.641348 0.000000 6.727622 1.870152 2.858671 0.000000 12.675483 7.060931 7.084333 7.539209 0.000000 11.658973 6.114350 6.677510 6.432020 2.349584 0.000000 6.918167 3.088685 3.956004 2.635563 9.938879 8.726755 0.000000 6.051081 2.930347 3.791057 1.787413 9.319027 8.138853 1.197575 0.000000 9.143757 1.892777 2.780246 2.660205 5.313299 4.222233 4.693498 4.271284 0.000000 10.702320 4.693106 5.294268 5.090037 2.990749 1.422357 7.356867 6.800092 2.801387 0.000000 9.816522 2.826613 2.941479 3.631603 4.267427 3.769720 5.800720 5.317737 1.403720 2.445403 0.000000 9.271205 2.876724 4.103701 3.199431 5.391160 3.728916 5.109573 4.681818 1.407697 2.458284 2.460107 0.000000 10.580284 4.155090 4.339392 4.760975 2.907786 2.500438 7.058475 6.510179 2.431907 1.422756 1.409962 2.848589 0.000000 10.073953 4.179319 5.191214 4.431596 4.391273 2.427921 6.494441 5.994503 2.419021 1.424439 2.825280 1.407204 2.465030 0.000000 4.595667 4.141111 4.835532 2.541875 9.852500 8.695564 2.449567 1.456458 5.190616 7.443106 6.125860 5.503163 7.201443 6.673842 0.000000 12.554279 7.106377 7.414705 7.480598 1.264565 1.400572 9.854626 9.236873 5.246917 2.545137 4.480947 4.991309 3.075459 3.775807 9.756854 0.000000 4.094845 5.358072 6.044723 3.897040 11.253181 10.024549 2.966445 2.448013 6.523748 8.788579 7.514026 6.752118 8.598826 7.936120 1.418261 11.120924 0.000000 4.100690 4.463927 5.001774 2.655842 9.181866 8.157965 3.663430 2.503267 5.100365 7.000956 5.825106 5.420190 6.745839 6.394669 1.412718 9.119624 2.473059 0.000000 2.785436 6.571142 7.175364 4.952410 11.981331 10.789080 4.368340 3.743973 7.574028 9.633020 8.481297 7.751700 9.475670 8.824155 2.437145 11.841794 1.407557 2.848242 0.000000 2.786757 5.866531 6.323051 4.050128 10.066245 9.086220 4.866827 3.778837 6.392353 8.040278 7.032450 6.627604 7.837352 7.472749 2.430265 9.991385 2.839549 1.410038 2.467817 0.000000 1.814806 6.761537 7.272233 4.989441 11.424484 10.347743 5.126647 4.236407 7.495946 9.281564 8.251562 7.676591 9.120164 8.599896 2.780861 11.310533 2.427414 2.432722 1.411424 1.409380 0.000000 13.576243 8.517866 8.914483 8.811546 2.443493 2.464017 11.173152 10.542639 6.634456 3.847023 5.974041 6.188696 4.579171 4.852523 11.005624 1.527265 12.335994 10.332838 12.998567 11.121075 12.422874 0.000000 9.908243 2.892703 2.377611 3.835069 4.738292 4.684932 5.843074 5.401526 2.158678 3.452571 1.096934 3.438741 2.192974 3.921590 6.217712 5.192796 7.594070 5.931630 8.564566 7.135236 8.344460 6.716989 0.000000 8.945309 3.018618 4.511668 3.114737 6.427805 4.602688 4.609020 4.275718 2.185231 3.451788 3.452260 1.094598 3.943108 2.175745 5.116361 5.932401 6.233867 5.229142 7.266277 6.428269 7.329039 7.022497 4.337726 0.000000 11.238198 5.011224 4.902901 5.640456 2.188405 2.743268 7.959491 7.392266 3.429656 2.176390 2.185141 3.939433 1.090962 3.449155 8.033883 2.780848 9.446485 7.488484 10.276019 8.515579 9.842387 4.297562 2.549897 5.033946 0.000000 10.379521 5.045543 6.193923 5.142287 4.898948 2.639415 7.056722 6.573218 3.415592 2.190417 3.922793 2.169184 3.459516 1.097517 7.180159 4.036755 8.354859 6.919401 9.189670 7.911807 8.972778 4.809289 5.019055 2.500225 4.354958 0.000000 11.819079 6.587360 7.341515 6.798318 3.222168 1.022295 9.003157 8.428912 4.718615 2.076218 4.521577 3.934988 3.379692 2.530431 8.953667 2.064156 10.223448 8.450076 10.962892 9.336381 10.542755 2.526863 5.512886 4.625174 3.747067 2.291474 0.000000 4.965042 5.531095 6.266118 4.344172 11.845277 10.554124 2.693704 2.646280 6.875219 9.279072 7.948307 7.092685 9.096973 8.353634 2.182651 11.696699 1.093941 3.458041 2.179720 3.933345 3.427640 12.926461 8.017329 6.482069 9.982020 8.754659 10.733516 0.000000 4.979640 3.877682 4.345835 2.121644 8.116194 7.189790 3.906228 2.719585 4.253445 6.035670 4.846402 4.661139 5.718909 5.557862 2.164544 8.098188 3.449087 1.090800 3.938506 2.193109 3.436679 9.341556 4.965443 4.656863 6.425798 6.168423 7.547678 4.340330 0.000000 2.915412 7.518795 8.128033 5.967469 13.062788 11.828083 5.067980 4.624292 8.591073 10.676058 9.534697 8.734062 10.543386 9.820930 3.435468 12.902644 2.177999 3.941484 1.093332 3.454451 2.180486 14.041796 9.612185 8.184586 11.356496 10.143025 11.969775 2.523087 5.031824 0.000000 2.917205 6.409503 6.765437 4.614342 9.808684 8.958732 5.813742 4.673980 6.687141 8.023060 7.161444 6.914068 7.820807 7.592445 3.426744 9.760828 3.932524 2.176506 3.454065 1.093070 2.177727 10.833516 7.268237 6.839263 8.405483 8.023934 9.224823 5.026361 2.539815 4.350733 0.000000 13.514858 8.661523 9.249132 8.871017 3.367311 2.575565 11.157020 10.541408 6.771537 3.988457 6.327302 6.103624 4.996869 4.705900 10.987863 2.221174 12.266621 10.359387 12.917590 11.128175 12.376079 1.103955 7.187188 6.807155 4.937239 4.415408 2.184008 12.833217 9.425111 13.930632 10.873856 0.000000 14.577583 9.086653 9.408054 9.559862 2.755107 3.189901 11.852594 11.291400 7.230686 4.501442 6.499651 6.850259 5.109668 5.545799 11.843699 2.154251 13.188046 11.226390 13.909680 12.071502 13.377191 1.103612 7.174723 7.701260 4.719040 5.531430 3.298878 13.736161 10.221081 14.957417 11.813408 1.794590 0.000000 13.589634 9.104965 9.421675 9.247223 2.748999 3.196204 11.710266 10.994022 7.238328 4.507748 6.507333 6.856835 5.116259 5.552368 11.336776 2.154076 12.666927 10.544398 13.231835 11.222437 12.548725 1.103519 7.182511 7.704285 4.724416 5.536008 3.308105 13.330140 9.545238 14.279669 10.830801 1.794832 1.775531 0.000000 0.3857746 0.0810401 0.0711591 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= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 68392 LenC2= 10238 LenP2D= 31258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.33D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1786.43704346755 -1786.49383381671 -0.056790349167 -1784.28644730030 2.207386516417 -1786.81604613102 -2.529598830729 -1786.85958679193 -0.043540660902 -1786.91178935140 -0.052202559475 -1787.09379849937 -0.182009147973 -1787.11031721004 -0.016518710664 -1787.11120647945 -0.000889269416 -1787.11183119257 -0.000624713110 -1787.11206209570 -0.000230903131 -1787.11218079971 -0.000118704017 -1787.11220193541 -0.000021135695 -1787.11220952275 -0.000007587344 -1787.11208869890 0.000120823850 -1787.11208878756 -0.000000088662 -1787.11208883968 -0.000000052118 -1787.11208917441 -0.000000334732 -1787.11208923526 -0.000000060847 -1787.11208923656 -0.000000001297 -1787.11208923676 -0.000000000201 -1787.11208923685 -0.000000000089 -1787.11208923684 0.000000000003 -1787.11208924 23 1.782705394964e+03 -7.978962413975e+03 2.522986183156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24460617e+00 -2.51914276e+00 -1.17325856e+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 33 34 17 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.033015072 -0.028162558 0.002986425 0.009990659 -0.102350906 0.002600499 -0.007870612 0.106537617 0.168469022 -0.022446115 0.088064027 -0.175483333 -0.015094030 0.008476050 0.072057821 -0.000484527 0.000464680 0.004863826 0.002722680 -0.082690514 0.005608676 -0.042378942 0.024771451 -0.000763215 0.049951571 -0.032857712 0.000494535 0.014249388 -0.009908263 -0.007221785 -0.010217516 0.004769136 0.009644868 -0.009394264 0.003706816 -0.015105440 0.005132861 -0.001952660 0.014259746 0.001783142 0.000003141 0.004901058 0.009483837 0.011956393 -0.001022146 0.004759773 -0.002172682 -0.071525985 0.012440786 -0.004145723 0.000077147 -0.000382220 0.008409936 -0.000605729 0.008114934 -0.004353699 0.000273895 -0.006134503 0.006405462 -0.000550239 0.013464162 0.013610362 -0.001473369 0.017154445 -0.010636098 0.003791117 -0.000051619 0.000525382 -0.001692572 -0.000403723 0.000658471 0.002005481 -0.001713676 0.001003966 -0.005670765 0.003119808 -0.001961799 -0.004936176 0.001058087 -0.000670614 0.002045935 0.001520234 0.001132642 -0.000115295 0.002615500 0.000288071 -0.000013837 -0.000342996 -0.002353148 0.000242781 -0.001898495 -0.000112318 0.000034971 -0.003029669 -0.002096916 -0.003988666 -0.003242257 0.002010155 -0.000364591 0.000538372 0.003631855 -0.003824662 0.175483333 0.033957686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1787.24680847225 -1787.24685198538 -0.000043513135 -1787.24684710145 0.000004883930 -1787.24685217600 -0.000005074545 -1787.24685219274 -0.000000016743 -1787.24685240142 -0.000000208674 -1787.24685241955 -0.000000018135 -1787.24685242008 -0.000000000523 -1787.24685242011 -0.000000000036 -1787.24685242010 0.000000000013 -1787.24685242 10 1.780456838473e+03 -7.865702985867e+03 2.468751669107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728240 -88.211231 -18.775932 -18.749860 -18.744125 -14.161519 -14.073436 -14.059726 -10.022373 -10.001007 -9.996511 -9.973509 -9.957741 -9.954136 -9.950817 -9.949742 -9.941976 -9.932665 -9.929882 -9.920164 -9.917279 -9.915116 -9.207220 -7.805742 -7.033060 -7.019371 -7.018684 -5.826541 -5.824798 -5.818442 -1.030099 -0.964921 -0.912715 -0.879139 -0.846869 -0.839254 -0.802363 -0.793272 -0.737516 -0.725540 -0.716276 -0.696873 -0.678546 -0.641281 -0.623168 -0.599252 -0.587227 -0.561644 -0.549105 -0.530609 -0.503691 -0.486142 -0.468403 -0.448042 -0.443644 -0.440963 -0.436932 -0.428805 -0.419961 -0.418286 -0.417762 -0.407517 -0.393048 -0.389382 -0.378494 -0.376821 -0.371106 -0.367406 -0.364920 -0.358935 -0.350305 -0.348912 -0.334222 -0.324310 -0.320287 -0.316608 -0.292246 -0.284165 -0.272065 -0.253434 -0.245423 -0.237764 -0.230865 -0.224392 -0.216939 -0.210658 -0.199413 -0.127767 -0.096977 -0.080936 -0.076293 -0.054452 -0.054398 -0.049704 -0.035891 -0.010582 -0.007424 0.003138 0.034105 0.064944 0.079406 0.081988 0.091456 0.102435 0.113024 0.117340 0.124588 0.126075 0.130971 0.148947 0.152017 0.155955 0.156876 0.162414 0.182126 0.182791 0.189109 0.190504 0.209099 0.215712 0.235814 0.238812 0.241964 0.256158 0.259474 0.259891 0.267223 0.277078 0.292540 0.293334 0.298755 0.303663 0.306850 0.312405 0.318560 0.319450 0.320599 0.322511 0.333206 0.342197 0.347568 0.350115 0.359562 0.362110 0.365709 0.369293 0.374856 0.379394 0.385513 0.389675 0.392631 0.397392 0.404987 0.409163 0.412704 0.419381 0.427709 0.434273 0.436190 0.454355 0.477425 0.478262 0.486210 0.493691 0.498678 0.500321 0.534877 0.547088 0.554744 0.565325 0.580707 0.587110 0.592537 0.599089 0.607040 0.608487 0.618436 0.635115 0.645220 0.654018 0.663442 0.668134 0.672897 0.695830 0.718366 0.731028 0.749217 0.758858 0.762161 0.790817 0.792858 0.812017 0.815176 0.825688 0.831403 0.848743 0.854185 0.867308 0.917254 0.921630 0.926357 0.931663 0.944113 0.948273 0.961017 0.993992 1.000676 1.016422 1.033239 1.043141 1.059149 1.064061 1.108425 1.117767 1.121387 1.150540 1.173288 1.205157 1.220365 1.257798 1.282792 1.294720 1.323979 1.347174 1.379411 1.413884 1.439598 1.469437 1.612427 1.674105 5.055258 5.116353 5.167696 5.850257 5.882743 5.884532 7.379669 8.777185 22.212246 22.274959 22.395677 22.476006 22.528656 22.532010 22.559349 22.578320 22.596798 22.617909 22.647983 22.693263 22.726603 22.766550 31.281725 31.476211 31.506326 41.408722 41.477476 41.531013 191.619750 217.678594 137.016874 121.096866 29.120314 29.117373 29.119693 22.044906 22.047630 22.044733 15.958876 15.956611 15.956060 15.957243 15.954749 15.954892 15.954699 15.954289 15.953728 15.955154 15.954852 15.954306 15.955147 15.954357 21.398123 18.401975 20.478976 20.497480 20.497908 17.465720 17.468587 17.477171 2.326466 2.452680 2.594661 2.110194 2.014718 2.558040 2.308715 1.607640 2.158018 1.646733 1.726024 1.616377 1.712420 2.118409 2.261430 1.534316 1.574761 1.877064 1.536198 1.616952 1.289628 1.655628 1.655354 1.584147 1.534633 1.714316 1.412441 1.548927 1.355290 1.122308 1.418590 1.325977 1.213913 2.040751 1.289173 1.339278 1.432709 1.868120 1.690735 2.051135 2.015963 1.656359 1.624782 1.529487 1.606477 1.782834 2.394213 1.684853 1.161050 1.795363 1.286429 2.098078 2.190452 2.322284 2.385690 1.759107 2.370837 1.928933 2.610930 1.733287 2.330001 1.685579 1.961126 1.963512 2.709682 2.049406 2.567252 2.784095 1.318810 1.875997 1.539275 1.398380 1.804876 1.265647 1.744700 1.503083 1.429886 1.474476 1.254392 1.321930 1.448344 0.980837 1.494613 1.631352 1.197514 1.364606 1.575615 1.504706 1.680478 1.076445 1.338689 1.649858 1.425524 1.328230 1.579574 1.357374 1.656698 1.390681 1.382589 1.489956 1.361945 1.398593 1.520155 1.685786 1.553342 1.602089 1.635613 1.523327 1.807716 1.461702 1.608317 1.749835 1.794152 1.605103 2.177588 1.670448 2.157928 1.821773 2.441997 1.975694 1.677376 2.200128 2.363681 1.893536 1.839049 1.814404 2.299077 1.746062 2.192675 1.672141 2.136574 2.091975 2.206704 3.193823 2.281415 2.316324 2.426983 2.622911 3.104409 2.162012 3.330432 2.218445 2.398298 2.559909 3.179768 3.057144 2.332625 2.318182 2.135818 2.444002 2.418243 3.108591 2.536277 2.460854 2.651448 2.554610 2.632665 2.735141 2.775060 2.693575 2.576010 3.015425 2.724370 2.706519 2.520417 2.693887 2.740750 2.630813 2.937313 3.004761 2.839502 2.841238 3.024788 2.936885 2.977187 2.996962 3.147569 3.016224 3.126804 2.538212 3.504375 2.761163 2.923778 3.294247 2.899015 2.717950 2.594953 2.525936 2.860180 3.562761 3.072866 2.844862 4.165365 2.857116 3.692088 3.289777 3.938493 3.688316 4.832032 4.949868 13.825643 13.875187 13.824871 16.518014 16.513778 16.578523 29.733136 34.858582 57.409596 57.408281 57.406022 57.408254 57.407425 57.408308 57.407284 57.393965 57.385968 57.393661 57.396103 57.396665 57.382734 57.384066 80.082868 80.072460 80.053552 105.856632 105.851124 105.846772 495.292942 561.914291 1.780456838473D+03 PT15161.200S 2018-02-23T01:46:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl S O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.018258 1.082334 -0.536556 -0.544584 -0.207146 -0.471417 -0.311889 0.018805 -0.143730 0.511420 -0.227285 -0.204675 -0.315638 -0.434974 0.153837 0.242005 -0.262818 -0.299333 -0.176796 -0.175152 -0.156242 -0.817592 0.273791 0.275674 0.318114 0.238102 0.311280 0.280168 0.272779 0.262230 0.264722 0.245802 0.269334 0.247172 0.00000 -14.16152 -14.07344 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22401 0.97472 1.01024 1.09135 0.92726 1.79543 1.80196 1.78997 0.22776 0.22775 0.22815 0.83162 0.90912 0.76248 0.80932 0.96141 0.70511 0.74127 1.22698 0.98231 1.00239 1.16489 0.78786 1.79368 1.79447 1.79900 0.21083 0.20957 0.21010 0.64258 0.66512 0.70871 0.43425 0.24729 0.59480 1.13285 0.85894 0.97952 1.01728 1.19069 0.83596 1.23167 0.50494 0.29842 0.52343 1.13294 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-0.210142 -0.182180 -0.324499 -0.430378 0.348440 0.225186 -0.339146 -0.285066 -0.173429 -0.170851 -0.119963 -0.779707 0.296088 0.251469 0.316846 0.224848 0.304039 0.275389 0.326725 0.267289 0.267981 0.213039 0.261729 0.261491 0.00000 -1.81197259e-02 -2.94293058e+00 -8.83151207e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0461 -7.4802 -2.2447 7.8099 -113.7758 -144.5038 -147.8234 -19.7727 -4.5591 -5.3341 21.5918 -9.1361 -12.4557 -19.7727 -4.5591 -5.3341 115.5348 -20.9580 -44.7344 70.2051 -149.8224 13.8871 65.1129 -12.5868 -17.3174 40.2602 -13869.5847 -933.1169 -2657.7452 -804.1841 -889.8552 -204.1671 -369.0361 -358.8109 -341.3239 -2637.0126 -3041.6959 -643.5686 39.0867 -133.9012 -85.9244 0 -1787.2468524 5.124E-9 2.412E-5 16.0529949,-6.7924584,-9.2605364,-14.7005434,-3.3895512,-3.9657587 C01 [X(C14H12Cl1N3O3S1)] -0.0181197 -2.9429306 -0.8831512 @ 0.000012362 0.000002273 0.000013411 0.000014084 0.000005741 0.000134555 0.000038211 0.000047982 -0.000020167 -0.000110335 -0.000034032 -0.000083743 -0.000002242 0.000010948 0.000008363 0.000005636 -0.000007118 -0.000002419 0.000073062 -0.000018098 -0.000043722 -0.000023568 0.000004896 0.000022173 -0.000004345 0.000005057 0.000002633 0.000003272 0.000019811 0.000010359 -0.000024792 -0.000005082 0.000013509 -0.000001689 -0.000007637 -0.000008096 0.000007376 -0.000007090 -0.000020658 -0.000008130 -0.000001655 0.000004608 0.000002173 0.000000359 -0.000008034 0.000004240 -0.000004595 -0.000023338 0.000013570 -0.000001189 -0.000001405 -0.000000052 -0.000011539 0.000003894 0.000009676 0.000003346 -0.000012025 0.000021545 0.000008191 0.000014875 -0.000036418 -0.000010644 -0.000025005 0.000001324 0.000013045 0.000012986 0.000005525 0.000000387 -0.000003148 0.000002548 0.000001004 0.000005950 0.000001828 0.000000338 0.000010182 0.000004482 -0.000000463 0.000004557 -0.000001976 -0.000005859 -0.000006840 -0.000003828 -0.000001444 -0.000001146 -0.000000102 -0.000000965 -0.000011152 0.000000149 -0.000001941 0.000001507 0.000000186 -0.000003009 -0.000005115 -0.000009266 0.000002102 0.000005763 0.000004843 -0.000002439 0.000006018 0.000000650 -0.000000680 0.000000667 325.6860999999998 AuxInfo=1/0/N:22,13,14,11,12,16,10,9,6,5,3,4,2;19,20,17,18,21,15,1,7,8/E:(2,3)(4,5)(11,12);(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:34ClS3O1O1O1NN1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;;s7;s2;s6;s9;s9;s10s11;s10s12;s8;s5s6;s15;s15;s17;s18;s1s19s20;s16;s11;s12;s13;s14;s6;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000257568 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H12ClN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.6860999999998 0 1 AuxInfo=1/0/N:22,13,14,11,12,16,10,9,6,5,3,4,2;19,20,17,18,21,15,1,7,8/E:(2,3)(4,5)(11,12);(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:34ClS3O1O1O1NN1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;;s7;s2;s6;s9;s9;s10s11;s10s12;s8;s5s6;s15;s15;s17;s18;s1s19s20;s16;s11;s12;s13;s14;s6;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23378.inp" -scrdir="/scratch/" chk=000257568-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257568 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000157 0.000036 0.109364 0.029567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.783083e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1829.2476600821 260 600 260 87 87 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 34 34 34 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 0 325.6860999999998 AuxInfo=1/0/N:22,13,14,11,12,16,10,9,6,5,3,4,2;19,20,17,18,21,15,1,7,8/E:(2,3)(4,5)(11,12);(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:34ClS3O1O1O1NN1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;;s7;s2;s6;s9;s9;s10s11;s10s12;s8;s5s6;s15;s15;s17;s18;s1s19s20;s16;s11;s12;s13;s14;s6;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.526421 0.000000 8.970873 1.641347 0.000000 6.727622 1.870152 2.858671 0.000000 12.675482 7.060931 7.084333 7.539209 0.000000 11.658973 6.114351 6.677511 6.432020 2.349583 0.000000 6.918167 3.088685 3.956003 2.635563 9.938878 8.726755 0.000000 6.051081 2.930346 3.791058 1.787413 9.319027 8.138853 1.197576 0.000000 9.143757 1.892778 2.780247 2.660205 5.313299 4.222233 4.693498 4.271285 0.000000 10.702320 4.693106 5.294268 5.090038 2.990748 1.422357 7.356867 6.800092 2.801386 0.000000 9.816522 2.826613 2.941479 3.631603 4.267427 3.769720 5.800720 5.317737 1.403720 2.445404 0.000000 9.271205 2.876725 4.103701 3.199431 5.391159 3.728916 5.109573 4.681818 1.407696 2.458283 2.460107 0.000000 10.580283 4.155090 4.339392 4.760974 2.907785 2.500438 7.058474 6.510179 2.431906 1.422756 1.409962 2.848589 0.000000 10.073953 4.179319 5.191214 4.431596 4.391272 2.427921 6.494441 5.994503 2.419020 1.424438 2.825280 1.407204 2.465030 0.000000 4.595667 4.141111 4.835533 2.541875 9.852500 8.695564 2.449568 1.456458 5.190617 7.443107 6.125860 5.503163 7.201443 6.673842 0.000000 12.554279 7.106378 7.414706 7.480599 1.264565 1.400572 9.854626 9.236873 5.246917 2.545137 4.480948 4.991309 3.075459 3.775806 9.756855 0.000000 4.094845 5.358071 6.044722 3.897040 11.253180 10.024549 2.966445 2.448013 6.523748 8.788578 7.514026 6.752118 8.598825 7.936120 1.418260 11.120924 0.000000 4.100689 4.463927 5.001774 2.655842 9.181865 8.157965 3.663431 2.503268 5.100365 7.000956 5.825107 5.420190 6.745839 6.394669 1.412718 9.119624 2.473059 0.000000 2.785435 6.571142 7.175364 4.952410 11.981330 10.789080 4.368340 3.743973 7.574028 9.633020 8.481297 7.751699 9.475669 8.824155 2.437144 11.841794 1.407557 2.848242 0.000000 2.786757 5.866530 6.323051 4.050128 10.066244 9.086220 4.866827 3.778837 6.392353 8.040278 7.032450 6.627604 7.837352 7.472748 2.430265 9.991385 2.839549 1.410037 2.467817 0.000000 1.814806 6.761537 7.272234 4.989441 11.424484 10.347743 5.126648 4.236407 7.495946 9.281564 8.251562 7.676591 9.120164 8.599895 2.780861 11.310533 2.427415 2.432722 1.411424 1.409380 0.000000 13.576244 8.517867 8.914483 8.811546 2.443493 2.464017 11.173152 10.542639 6.634455 3.847023 5.974042 6.188696 4.579171 4.852523 11.005624 1.527265 12.335994 10.332838 12.998567 11.121075 12.422874 0.000000 9.908243 2.892704 2.377612 3.835069 4.738291 4.684932 5.843075 5.401527 2.158678 3.452571 1.096933 3.438740 2.192973 3.921589 6.217712 5.192795 7.594070 5.931630 8.564566 7.135236 8.344460 6.716988 0.000000 8.945309 3.018618 4.511668 3.114737 6.427804 4.602689 4.609020 4.275718 2.185230 3.451788 3.452260 1.094598 3.943108 2.175745 5.116360 5.932401 6.233866 5.229142 7.266277 6.428268 7.329039 7.022497 4.337725 0.000000 11.238198 5.011224 4.902901 5.640455 2.188405 2.743267 7.959490 7.392265 3.429656 2.176390 2.185140 3.939432 1.090961 3.449154 8.033883 2.780848 9.446484 7.488483 10.276018 8.515578 9.842387 4.297562 2.549896 5.033946 0.000000 10.379521 5.045543 6.193924 5.142287 4.898948 2.639416 7.056722 6.573217 3.415591 2.190417 3.922794 2.169184 3.459516 1.097518 7.180159 4.036755 8.354858 6.919401 9.189670 7.911807 8.972778 4.809290 5.019055 2.500225 4.354958 0.000000 11.819079 6.587361 7.341515 6.798318 3.222167 1.022296 9.003157 8.428911 4.718614 2.076218 4.521578 3.934987 3.379692 2.530431 8.953666 2.064156 10.223448 8.450076 10.962891 9.336381 10.542755 2.526863 5.512885 4.625173 3.747067 2.291475 0.000000 4.965042 5.531095 6.266119 4.344172 11.845276 10.554124 2.693704 2.646280 6.875220 9.279072 7.948307 7.092685 9.096973 8.353634 2.182651 11.696699 1.093941 3.458041 2.179720 3.933345 3.427640 12.926461 8.017330 6.482069 9.982020 8.754658 10.733516 0.000000 4.979640 3.877681 4.345835 2.121643 8.116194 7.189790 3.906228 2.719585 4.253445 6.035670 4.846402 4.661139 5.718908 5.557861 2.164544 8.098188 3.449087 1.090800 3.938506 2.193109 3.436679 9.341556 4.965443 4.656862 6.425797 6.168422 7.547678 4.340331 0.000000 2.915412 7.518795 8.128033 5.967469 13.062788 11.828083 5.067980 4.624292 8.591074 10.676058 9.534697 8.734062 10.543386 9.820930 3.435468 12.902645 2.177999 3.941484 1.093333 3.454451 2.180486 14.041797 9.612185 8.184586 11.356495 10.143025 11.969775 2.523087 5.031825 0.000000 2.917204 6.409503 6.765437 4.614342 9.808684 8.958732 5.813742 4.673980 6.687142 8.023061 7.161444 6.914068 7.820807 7.592445 3.426743 9.760829 3.932524 2.176506 3.454065 1.093071 2.177726 10.833517 7.268237 6.839263 8.405483 8.023934 9.224823 5.026361 2.539815 4.350733 0.000000 13.514857 8.661523 9.249132 8.871016 3.367311 2.575565 11.157020 10.541407 6.771537 3.988457 6.327302 6.103623 4.996869 4.705900 10.987863 2.221174 12.266620 10.359387 12.917589 11.128174 12.376079 1.103956 7.187187 6.807154 4.937239 4.415409 2.184008 12.833217 9.425110 13.930632 10.873856 0.000000 14.577583 9.086654 9.408055 9.559862 2.755107 3.189901 11.852594 11.291400 7.230685 4.501442 6.499651 6.850259 5.109668 5.545799 11.843699 2.154251 13.188046 11.226390 13.909680 12.071502 13.377191 1.103612 7.174723 7.701260 4.719040 5.531431 3.298878 13.736161 10.221081 14.957418 11.813408 1.794591 0.000000 13.589634 9.104966 9.421675 9.247223 2.749000 3.196204 11.710266 10.994022 7.238328 4.507748 6.507334 6.856835 5.116259 5.552368 11.336776 2.154076 12.666927 10.544398 13.231835 11.222436 12.548725 1.103520 7.182511 7.704285 4.724416 5.536009 3.308106 13.330140 9.545238 14.279669 10.830801 1.794833 1.775531 0.000000 C14H12ClN3O3S 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 0 325.6860999999998 AuxInfo=1/0/N:22,13,14,11,12,16,10,9,6,5,3,4,2;19,20,17,18,21,15,1,7,8/E:(2,3)(4,5)(11,12);(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:34ClS3O1O1O1NN1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;;s7;s2;s6;s9;s9;s10s11;s10s12;s8;s5s6;s15;s15;s17;s18;s1s19s20;s16;s11;s12;s13;s14;s6;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3857747 0.0810401 0.0711591 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= 13530 NPrTT= 68392 LenC2= 10238 LenP2D= 31258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.33D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1786.58667937412 -1784.81067313812 1.776006236006 -1785.69410056281 -0.883427424691 -1782.61401118073 3.080089382081 -1787.00989679964 -4.395885618916 -1786.53622298654 0.473673813099 -1787.08290437296 -0.546681386415 -1787.22568582462 -0.142781451666 -1787.24008392360 -0.014398098979 -1787.24605141623 -0.005967492629 -1787.24667094208 -0.000619525848 -1787.24675296968 -0.000082027605 -1787.24676438622 -0.000011416537 -1787.24676860114 -0.000004214924 -1787.24684509521 -0.000076494069 -1787.24684409043 0.000001004787 -1787.24684486599 -0.000000775564 -1787.24684424897 0.000000617021 -1787.24684555737 -0.000001308397 -1787.24684562417 -0.000000066806 -1787.24684563092 -0.000000006744 -1787.24684563117 -0.000000000256 -1787.24684563127 -0.000000000093 -1787.24684563122 0.000000000042 -1787.24684563 24 1.780456902970e+03 -7.865703188950e+03 2.468751780268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539505. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 8.40D+02 1.59D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 5.40D+02 3.54D+00. 102 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 3.70D+00 2.98D-01. 102 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 3.80D-03 7.87D-03. 92 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.19D-06 8.61D-05. 17 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.46D-10 8.08D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.61D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.144 -19.939 219.856 21.511 -3.069 157.806 597.378 -66.872 505.249 87.618 -7.841 380.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2633.700S 2018-02-23T01:57:11.000+01:00 -100.72824 -88.21123 -18.77593 -18.74987 -18.74413 -14.16152 -14.07344 -14.05972 -10.02238 -10.00101 -9.99651 -9.97351 -9.95774 -9.95414 -9.95082 -9.94974 -9.94197 -9.93266 -9.92989 -9.92016 -9.91728 -9.91511 -9.20722 -7.80574 -7.03306 -7.01937 -7.01868 -5.82654 -5.82479 -5.81844 -1.03010 -0.96492 -0.91272 -0.87914 -0.84687 -0.83925 -0.80236 -0.79327 -0.73752 -0.72554 -0.71628 -0.69687 -0.67854 -0.64128 -0.62317 -0.59925 -0.58723 -0.56164 -0.54910 -0.53061 -0.50369 -0.48614 -0.46840 -0.44804 -0.44364 -0.44096 -0.43693 -0.42880 -0.41996 -0.41829 -0.41776 -0.40752 -0.39305 -0.38938 -0.37849 -0.37682 -0.37110 -0.36740 -0.36492 -0.35894 -0.35030 -0.34891 -0.33422 -0.32431 -0.32029 -0.31661 -0.29224 -0.28417 -0.27207 -0.25343 -0.24542 -0.23776 -0.23086 -0.22439 -0.21694 -0.21066 -0.19941 -0.12777 -0.09697 -0.08093 -0.07629 -0.05445 -0.05439 -0.04970 -0.03589 -0.01058 -0.00742 0.00314 0.03410 0.06495 0.07940 0.08199 0.09146 0.10243 0.11302 0.11733 0.12459 0.12607 0.13098 0.14895 0.15202 0.15594 0.15687 0.16241 0.18210 0.18274 0.18910 0.19050 0.20909 0.21570 0.23583 0.23883 0.24198 0.25615 0.25948 0.25990 0.26722 0.27707 0.29249 0.29333 0.29875 0.30365 0.30686 0.31243 0.31858 0.31945 0.32061 0.32252 0.33322 0.34221 0.34756 0.35013 0.35954 0.36212 0.36570 0.36930 0.37485 0.37940 0.38551 0.38970 0.39264 0.39740 0.40497 0.40918 0.41272 0.41944 0.42772 0.43429 0.43620 0.45436 0.47744 0.47828 0.48623 0.49369 0.49869 0.50034 0.53488 0.54709 0.55475 0.56532 0.58072 0.58711 0.59253 0.59909 0.60704 0.60849 0.61842 0.63510 0.64517 0.65402 0.66343 0.66814 0.67289 0.69583 0.71836 0.73103 0.74922 0.75888 0.76219 0.79084 0.79286 0.81201 0.81520 0.82571 0.83143 0.84874 0.85419 0.86733 0.91726 0.92164 0.92636 0.93167 0.94413 0.94827 0.96101 0.99402 1.00067 1.01641 1.03319 1.04314 1.05914 1.06405 1.10844 1.11775 1.12137 1.15053 1.17326 1.20511 1.22034 1.25780 1.28279 1.29472 1.32397 1.34720 1.37941 1.41389 1.43961 1.46945 1.61242 1.67410 5.05527 5.11635 5.16770 5.85021 5.88272 5.88453 7.37967 8.77717 22.21225 22.27496 22.39567 22.47601 22.52866 22.53201 22.55935 22.57832 22.59679 22.61791 22.64799 22.69327 22.72660 22.76655 31.28172 31.47621 31.50632 41.40872 41.47748 41.53101 191.61975 217.67859 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 Cl S O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.021484 0.783850 -0.573725 -0.486766 -0.247293 -0.453332 -0.113701 0.002200 -0.207935 0.493149 -0.210209 -0.182255 -0.324466 -0.430257 0.348435 0.225082 -0.339180 -0.285026 -0.173455 -0.170838 -0.119942 -0.779698 0.296077 0.251507 0.316799 0.224840 0.304037 0.275394 0.326702 0.267279 0.267971 0.213045 0.261715 0.261480 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S O O O N N N C C C C C C C C C C C C C C -0.021484 0.783850 -0.573725 -0.486766 -0.247293 -0.149295 -0.113701 0.002200 -0.207935 0.493149 0.085868 0.069251 -0.007667 -0.205417 0.348435 0.225082 -0.063786 0.041676 0.093824 0.097133 -0.119942 -0.043457 0.00000 1.35076057e-01 1.75069994e+00 2.52130817e+00 3.81144110e+02 -1.99393949e+01 2.19855710e+02 2.15113757e+01 -3.06904108e+00 1.57806100e+02 -37.7151 -4.7640 -4.4308 0.0017 0.0017 0.0020 4.8369 8.9877 14.7453 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -37.5849 8.5025 14.4076 18.1808 38.7942 53.9936 63.2397 74.1232 87.1581 107.9439 115.0186 145.4253 172.2308 202.8883 216.8218 256.6645 263.7333 292.4650 304.3353 321.9594 335.4978 370.6519 385.3066 409.0302 409.9862 412.6512 452.0522 454.8688 521.9559 526.9765 544.3873 570.0379 596.0234 600.7891 618.1664 621.6299 647.9842 675.5280 677.9140 705.1985 726.2981 793.5912 819.7949 821.4906 826.5891 843.8783 862.0039 885.5998 931.0503 943.2761 968.1467 983.5798 988.8118 994.4247 995.7642 1011.5156 1039.9260 1051.9751 1070.0745 1104.4593 1116.5154 1120.6036 1179.6467 1182.2962 1213.1252 1262.9431 1284.2575 1290.5682 1368.5624 1380.3415 1389.6796 1398.1559 1405.8670 1448.0205 1456.5936 1468.7448 1475.2838 1499.8170 1579.7085 1587.9245 1594.6011 1600.2754 1630.1280 1804.7370 2996.3450 3098.0914 3099.7183 3117.5282 3133.4613 3156.1183 3163.2336 3176.5976 3182.1225 3197.1436 3204.6473 3534.4382 1.0694 6.8212 5.0017 6.0124 6.4233 11.5828 4.5161 5.1443 10.0646 8.2452 7.8675 8.5537 6.9690 5.7937 11.0385 8.7331 8.7363 11.3040 7.3829 6.5629 5.7108 6.0056 7.1883 2.9616 3.8137 5.3350 5.9841 5.2758 2.8198 8.4667 4.6421 4.9009 3.4795 8.4951 7.3379 7.1274 1.1861 6.7479 7.7550 4.0782 3.3074 7.7371 1.5111 4.5306 1.2722 1.4517 15.2477 1.3631 6.3422 1.3989 1.3412 1.3561 3.0507 2.0034 3.8775 1.3056 1.6374 2.4632 2.7829 1.3646 1.2978 2.8421 1.2271 1.1294 3.4077 1.9528 1.2433 1.3734 4.3074 5.9456 1.2264 4.1621 4.7392 1.0449 2.2605 1.1325 2.1602 2.2982 6.9382 7.6189 6.7746 5.6908 4.9250 13.8556 1.0364 1.1005 1.0979 1.0894 1.0908 1.0955 1.0893 1.0916 1.0977 1.0944 1.0963 1.0765 0.0009 0.0003 0.0006 0.0012 0.0057 0.0199 0.0106 0.0167 0.0450 0.0566 0.0613 0.1066 0.1218 0.1405 0.3058 0.3390 0.3580 0.5697 0.4029 0.4008 0.3787 0.4861 0.6288 0.2919 0.3777 0.5352 0.7205 0.6431 0.4526 1.3853 0.8106 0.9383 0.7283 1.8066 1.6521 1.6227 0.2934 1.8143 2.0998 1.1949 1.0279 2.8709 0.5984 1.8014 0.5121 0.6091 6.6753 0.6299 3.2392 0.7334 0.7407 0.7729 1.7574 1.1672 2.2652 0.7870 1.0433 1.6060 1.8775 0.9807 0.9532 2.1028 1.0061 0.9302 2.9548 1.8352 1.2082 1.3478 4.7533 6.6745 1.3955 4.7938 5.5188 1.2909 2.8257 1.4393 2.7701 3.0459 10.2012 11.3188 10.1493 8.5865 7.7109 26.5890 5.4821 6.2236 6.2153 6.2380 6.3101 6.4292 6.4219 6.4901 6.5488 6.5911 6.6332 7.9233 0.2200 1.7734 4.8525 0.6727 1.0622 0.6549 0.4194 5.3451 2.2429 4.7820 2.0096 3.1347 25.8416 14.6340 4.0955 2.2691 3.7145 59.0745 11.3151 42.8606 6.9236 19.2667 5.7194 0.1973 33.3601 44.6887 57.5769 33.5263 32.5357 279.2260 19.0527 23.1835 2.8090 47.4908 1.2919 2.0183 53.7653 24.7249 83.6087 2.4752 2.4103 241.2920 47.1606 0.5991 10.2221 53.5195 59.7658 57.4722 4.9807 1.4505 1.2307 3.2016 3.2894 22.9701 28.6668 0.5686 15.0338 24.8661 37.3446 45.3793 14.6135 91.1091 9.4760 24.4258 59.8168 72.0326 3.0099 32.8701 275.4682 1.2591 50.0431 16.1427 10.8158 15.2650 73.5199 18.2967 26.2140 508.7060 68.2278 21.9109 69.2019 56.7337 124.6261 227.3598 12.5878 19.0786 6.1378 18.0937 9.9063 6.2792 0.0369 0.6658 1.3202 6.3235 7.5151 13.1033 17 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.01 0.01 0.01 0.00 -0.01 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