Gaussian 09 GINC-KIMIK2073 CBGUSER 000298551 EM64L-G09RevD.01 19-Apr-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 318.2877999999998 0 1 AuxInfo=1/0/N:15,16,14,24,23,22,21,11,12,17,9,10,8,6,19,7,13,18,20,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:41SON2NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;;s9;s6s9;s7s10;s2s8;s8;s9;s10;s3s13;s1;s5s18;s1s4s5;s18;s19;s21;s22s23;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22828.inp" -scrdir="/scratch/" chk=000298551.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 000298551 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 18 18 19 21 21 22 22 23 23 24 18 20 7 13 4 17 20 37 19 20 7 8 11 12 13 14 10 11 15 12 16 25 26 17 27 28 29 30 31 32 33 34 35 36 19 21 22 23 38 24 39 24 40 41 1.7478 1.8317 1.3945 1.4199 1.3682 1.309 1.3926 1.0274 1.4205 1.3105 1.4203 1.4499 1.402 1.3962 1.38 1.4764 1.4323 1.3931 1.4964 1.394 1.4948 1.0875 1.0864 1.4503 1.1002 1.1002 1.1002 1.0992 1.0992 1.0975 1.0996 1.0983 1.0996 1.1032 1.4244 1.3883 1.4023 1.3982 1.0886 1.3947 1.09 1.4057 1.0889 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 18 7 4 3 3 20 19 7 7 8 2 2 6 6 6 13 10 10 11 9 9 12 6 6 9 7 7 10 2 2 8 8 8 8 27 27 28 9 9 9 30 30 31 10 10 10 33 33 34 3 3 13 1 1 19 5 5 18 1 1 4 18 18 23 19 19 24 21 21 24 22 22 23 1 2 3 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 20 13 17 20 37 37 20 8 11 11 6 12 12 13 14 14 11 15 15 12 16 16 9 25 25 10 26 26 8 17 17 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 36 36 19 21 21 18 22 22 4 5 5 23 38 38 24 39 39 24 40 40 23 41 41 89.2138 104.8276 118.0757 118.8766 122.7854 118.338 111.4353 105.9862 118.4835 135.5302 110.9363 125.3339 123.7298 106.3645 126.1448 127.4907 121.0067 119.7319 119.2614 120.8684 120.0237 119.1078 119.1362 119.787 121.0768 116.7753 120.6864 122.5383 111.8853 116.8238 131.2908 111.6436 111.674 111.6182 106.896 107.8418 106.8976 111.2709 111.2713 112.596 107.4861 106.9673 106.9671 111.2758 112.6594 111.2752 106.9758 107.3893 106.9761 120.0292 126.5254 113.4453 109.7254 128.6884 121.5862 115.5399 124.5302 119.9299 114.3562 114.0856 131.5582 117.9327 121.285 120.7823 118.2057 119.9082 121.886 120.9777 119.6097 119.4126 121.3678 119.4106 119.2217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 20 20 18 18 13 13 7 7 17 17 4 4 3 3 37 37 20 20 19 19 8 8 11 11 7 7 11 11 7 7 8 8 2 2 6 6 6 6 14 14 6 6 6 13 13 13 11 11 15 15 10 10 15 15 10 10 10 11 11 11 9 9 16 16 9 9 9 12 12 12 2 2 8 8 1 1 21 21 1 1 19 19 5 5 18 18 18 18 38 38 19 19 39 39 21 21 40 40 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 18 18 20 20 7 7 13 13 4 4 17 17 20 20 20 20 19 19 20 20 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 19 21 4 5 6 12 8 17 20 37 13 36 1 5 1 5 18 22 1 4 2 12 2 12 13 14 13 14 9 25 9 25 10 26 10 26 2 17 2 17 27 28 29 27 28 29 12 16 12 16 6 25 6 25 30 31 32 30 31 32 7 26 7 26 33 34 35 33 34 35 3 36 3 36 5 22 5 22 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 41 -0.0001 -179.9999 179.9993 0.0003 0.0003 -179.9994 -0.0017 179.9967 179.9985 -0.0025 -179.9862 -0.0028 179.9963 -0.0049 -0.0028 179.996 0.0003 -179.9998 -0.0004 -179.9991 0.0011 -179.9992 -179.9986 0.0011 -0.002 -179.9901 179.9975 0.0095 -0.0007 179.9978 179.9997 -0.0018 179.9991 -0.0011 -0.0006 179.9992 0.0024 -179.9957 179.9902 -0.0079 -120.023 -0.4081 119.1916 59.9915 179.6064 -60.7939 0.0007 -179.9997 -179.9992 0.0003 -0.0001 -179.9986 179.9998 0.0013 -59.9248 59.9145 179.9948 120.0753 -120.0854 -0.0051 -0.0003 179.9999 -179.9999 0.0003 59.8538 179.9926 -59.8688 -120.1466 -0.0079 120.1308 0.0255 -179.96 -179.9766 0.038 -0.0001 180.0 179.9997 -0.0002 180.0 0.0 0.0002 -179.9998 -179.9998 0.0002 0.0001 -179.9998 -0.0001 180.0 179.9999 0.0 0.0 -180.0 179.9999 0.0 0.0 180.0 179.9999 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84809 LenC2= 12374 LenP2D= 38116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.46D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00814 0.00835 0.01070 0.01358 0.01423 0.01465 0.01473 0.01515 0.01685 0.01700 0.01715 0.01764 0.01776 0.01790 0.01814 0.01834 0.01849 0.01873 0.01965 0.01967 0.02003 0.02020 0.02054 0.02081 0.02085 0.02117 0.02122 0.02138 0.02148 0.02154 0.02183 0.02896 0.07149 0.07164 0.07170 0.07189 0.07223 0.07409 0.13585 0.15091 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16055 0.16165 0.16497 0.21025 0.22024 0.22053 0.22600 0.23223 0.23558 0.24036 0.24478 0.24833 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25094 0.26461 0.27869 0.31236 0.32837 0.33218 0.33389 0.33660 0.33664 0.33694 0.33723 0.33745 0.33767 0.33808 0.33915 0.34190 0.34758 0.34805 0.34939 0.34975 0.35141 0.35162 0.35387 0.36312 0.37203 0.37754 0.38334 0.40232 0.41562 0.42062 0.42144 0.42280 0.43115 0.43653 0.44678 0.45109 0.45594 0.45734 0.46244 0.46772 0.47312 0.47738 0.50324 0.55886 0.61383 0.67483 RFO step: Lambda=-9.10701045D-07. 1 2 0.00090996 0.00000048 0.00000017 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.43906 3.56289 2.65874 2.69092 2.61171 2.50447 2.61612 1.94873 2.66098 2.47517 2.69014 2.74191 2.68123 2.64423 2.64862 2.84930 2.72776 2.66722 2.87126 2.67527 2.86865 2.07133 2.06690 2.71664 2.09056 2.08381 2.09066 2.09223 2.09223 2.08454 2.09228 2.08382 2.09228 2.09446 2.71490 2.65655 2.67360 2.67500 2.06780 2.66466 2.06694 2.68216 2.06961 2.06971 1.49896 1.83977 2.01809 2.11425 2.11349 2.05544 1.94940 1.86370 2.06400 2.35549 1.92596 2.20017 2.15705 1.85282 2.21119 2.21917 2.10061 2.09158 2.09100 2.09935 2.09679 2.08704 2.09085 2.10654 2.08580 2.05450 2.11267 2.11601 1.94252 2.07950 2.26116 1.95473 1.92966 1.95455 1.87233 1.87619 1.87226 1.94947 1.94947 1.94018 1.86095 1.87990 1.87991 1.94759 1.94173 1.94758 1.88121 1.86070 1.88121 2.13959 2.14121 2.00239 1.92700 2.22993 2.12625 2.02581 2.17717 2.08020 2.02047 2.02360 2.23911 2.06092 2.12004 2.10223 2.08061 2.07543 2.12714 2.10796 2.08196 2.09326 2.11043 2.08602 2.08674 0.00000 3.14159 -3.14158 0.00000 -0.00001 3.14155 -0.00002 -3.14153 3.14158 -0.00002 3.14152 -0.00016 3.14156 -0.00002 -0.00002 3.14158 0.00000 -3.14159 -0.00001 3.14158 0.00004 -3.14152 3.14158 0.00002 -0.00005 -3.14118 -3.14158 0.00048 -0.00003 3.14150 3.14149 -0.00017 -3.14156 0.00002 -0.00001 3.14157 0.00005 3.14154 3.14117 -0.00052 -2.09662 -0.00956 2.07729 1.04553 3.13259 -1.06375 -0.00001 3.14158 -3.14159 0.00000 0.00002 -3.14150 -3.14159 0.00007 -1.04134 1.04120 3.14153 2.10027 -2.10038 -0.00005 0.00000 -3.14158 -3.14158 0.00002 1.03975 3.14152 -1.03991 -2.10185 -0.00008 2.10168 -0.00024 3.14143 3.14146 -0.00006 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00015 0.00011 0.00001 -0.00012 0.00042 0.00003 -0.00001 -0.00008 -0.00002 -0.00016 0.00003 0.00005 0.00002 0.00001 -0.00003 -0.00007 0.00000 0.00000 -0.00004 0.00001 -0.00005 0.00001 0.00000 0.00018 0.00002 0.00002 0.00003 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00006 0.00004 0.00002 0.00004 0.00005 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00033 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00002 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00004 -0.00004 0.00000 0.00002 0.00004 0.00002 -0.00004 -0.00002 -0.00004 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00003 -0.00004 0.00008 -0.00004 0.00000 -0.00003 0.00004 -0.00002 0.00004 -0.00002 -0.00011 -0.00005 0.00017 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00001 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.43873 3.56354 2.65877 2.69048 2.61262 2.50446 2.61602 1.94850 2.66088 2.47485 2.69029 2.74197 2.68124 2.64423 2.64855 2.84904 2.72769 2.66717 2.87111 2.67527 2.86843 2.07133 2.06687 2.71710 2.09060 2.08385 2.09071 2.09221 2.09221 2.08458 2.09227 2.08389 2.09227 2.09427 2.71491 2.65649 2.67372 2.67513 2.06775 2.66472 2.06690 2.68211 2.06959 2.06975 1.49911 1.83974 2.01888 2.11408 2.11354 2.05556 1.94975 1.86360 2.06388 2.35570 1.92596 2.20005 2.15717 1.85273 2.21136 2.21910 2.10068 2.09164 2.09087 2.09939 2.09680 2.08700 2.09086 2.10628 2.08605 2.05438 2.11254 2.11626 1.94275 2.07940 2.26104 1.95489 1.92998 1.95469 1.87202 1.87615 1.87194 1.94951 1.94952 1.94030 1.86110 1.87972 1.87972 1.94766 1.94194 1.94766 1.88096 1.86080 1.88096 2.13925 2.14185 2.00209 1.92696 2.22962 2.12660 2.02580 2.17740 2.07999 2.01982 2.02316 2.24020 2.06077 2.12014 2.10227 2.08049 2.07570 2.12699 2.10781 2.08221 2.09317 2.11071 2.08587 2.08660 0.00001 -3.14159 -3.14158 -0.00001 -0.00002 3.14154 -0.00001 -3.14152 3.14157 -0.00002 3.14150 -0.00017 3.14158 0.00000 -0.00002 3.14159 0.00000 -3.14159 0.00000 3.14158 0.00004 -3.14152 3.14158 0.00002 -0.00004 -3.14113 -3.14157 0.00053 -0.00003 3.14149 3.14149 -0.00017 -3.14156 0.00002 -0.00001 3.14157 0.00003 3.14153 3.14112 -0.00057 -2.09743 -0.01044 2.07631 1.04477 3.13176 -1.06467 -0.00001 3.14158 -3.14158 0.00000 0.00002 -3.14150 -3.14159 0.00008 -1.04145 1.04133 3.14154 2.10016 -2.10024 -0.00004 0.00000 -3.14158 -3.14158 0.00002 1.03989 3.14153 -1.04001 -2.10171 -0.00007 2.10157 -0.00029 3.14138 3.14140 -0.00011 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000424 0.000050 0.003178 0.000910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.678611e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 18 18 19 21 21 22 22 23 23 24 18 20 7 13 4 17 20 37 19 20 7 8 11 12 13 14 10 11 15 12 16 25 26 17 27 28 29 30 31 32 33 34 35 36 19 21 22 23 38 24 39 24 40 41 1.8199 1.8854 1.4069 1.424 1.3821 1.3253 1.3844 1.0312 1.4081 1.3098 1.4236 1.451 1.4188 1.3993 1.4016 1.5078 1.4435 1.4114 1.5194 1.4157 1.518 1.0961 1.0938 1.4376 1.1063 1.1027 1.1063 1.1072 1.1072 1.1031 1.1072 1.1027 1.1072 1.1083 1.4367 1.4058 1.4148 1.4155 1.0942 1.4101 1.0938 1.4193 1.0952 1.0952 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 18 7 4 3 3 20 19 7 7 8 2 2 6 6 6 13 10 10 11 9 9 12 6 6 9 7 7 10 2 2 8 8 8 8 27 27 28 9 9 9 30 30 31 10 10 10 33 33 34 3 3 13 1 1 19 5 5 18 1 1 4 18 18 23 19 19 24 21 21 24 22 22 23 1 2 3 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 20 13 17 20 37 37 20 8 11 11 6 12 12 13 14 14 11 15 15 12 16 16 9 25 25 10 26 26 8 17 17 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 36 36 19 21 21 18 22 22 4 5 5 23 38 38 24 39 39 24 40 40 23 41 41 85.8843 105.4113 115.6279 121.1377 121.0943 117.7681 111.6923 106.7821 118.2585 134.9594 110.3495 126.0607 123.5899 106.1588 126.692 127.1492 120.3561 119.8385 119.8054 120.2841 120.137 119.5788 119.7971 120.6956 119.5073 117.7142 121.0473 121.2385 111.2983 119.1465 129.5552 111.998 110.5614 111.9876 107.2765 107.4979 107.2724 111.6961 111.6966 111.1642 106.6248 107.7106 107.7106 111.5885 111.253 111.5881 107.7854 106.6102 107.7852 122.5893 122.6824 114.7283 110.4092 127.7656 121.8252 116.0703 124.7429 119.1869 115.7644 115.9439 128.2917 118.0817 121.4695 120.4488 119.2103 118.9136 121.8761 120.7773 119.2876 119.9351 120.9187 119.5202 119.5612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 20 20 18 18 13 13 7 7 17 17 4 4 3 3 37 37 20 20 19 19 8 8 11 11 7 7 11 11 7 7 8 8 2 2 6 6 6 6 14 14 6 6 6 13 13 13 11 11 15 15 10 10 15 15 10 10 10 11 11 11 9 9 16 16 9 9 9 12 12 12 2 2 8 8 1 1 21 21 1 1 19 19 5 5 18 18 18 18 38 38 19 19 39 39 21 21 40 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 18 18 20 20 7 7 13 13 4 4 17 17 20 20 20 20 19 19 20 20 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 19 21 4 5 6 12 8 17 20 37 13 36 1 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180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2877999999998 AuxInfo=1/0/N:15,16,14,24,23,22,21,11,12,17,9,10,8,6,19,7,13,18,20,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:41SON2NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;;s9;s6s9;s7s10;s2s8;s8;s9;s10;s3s13;s1;s5s18;s1s4s5;s18;s19;s21;s22s23;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.696282 0.000000 4.013404 2.749376 0.000000 2.720004 4.117486 1.368207 0.000000 2.651754 4.975839 2.930771 2.465369 0.000000 8.603784 2.318938 4.602989 5.895617 7.200476 0.000000 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2.650994 1.411433 2.476891 0.000000 9.349973 2.501028 5.326048 6.708057 7.352597 2.487678 1.399267 3.657004 2.479678 1.415690 2.870686 0.000000 6.430890 1.423972 2.423937 3.648889 5.246508 2.280713 2.252111 1.401588 4.649084 4.621758 3.689098 3.616168 0.000000 7.954363 3.794551 4.550239 5.365401 7.458833 2.644444 3.774738 1.507783 4.751567 5.461643 3.360706 5.068499 2.605812 0.000000 12.500196 5.709562 8.410858 9.724646 10.896938 3.840274 4.313721 5.179926 1.519407 2.564116 2.536266 3.865460 6.100338 5.812134 0.000000 11.865307 5.033951 7.861002 9.242835 9.761696 4.364011 3.804818 5.776378 2.566764 1.518022 3.863264 2.535784 6.054076 6.972784 2.961616 0.000000 5.053840 2.467464 1.325310 2.291508 4.229966 3.696390 3.614167 2.568531 6.086111 6.016251 5.085556 4.913199 1.437583 3.228960 7.530049 7.410116 0.000000 1.819872 7.500900 4.910863 3.863780 2.413494 9.554600 8.905917 8.646193 11.689565 11.131168 10.972057 9.744758 7.334655 9.229060 13.206052 12.171726 6.101976 0.000000 2.683178 6.576940 4.296418 3.600274 1.408129 8.765225 7.957447 8.027899 10.751015 10.069450 10.164604 8.661821 6.652148 8.818202 12.269776 11.015560 5.595863 1.436666 0.000000 1.885398 5.132947 2.409430 1.384391 1.309805 7.074577 6.535974 6.123960 9.285348 8.850779 8.493365 7.509813 4.828889 6.728712 10.791991 10.010613 3.577543 2.524707 2.249858 0.000000 2.902032 8.878376 6.316342 5.252156 3.724286 10.955371 10.280246 10.051274 13.069308 12.473138 12.372029 11.076553 8.739976 10.612885 14.587390 13.469740 7.503859 1.405783 2.484002 3.928192 0.000000 4.033954 7.297145 5.374877 4.889159 2.501046 9.577342 8.615141 9.000580 11.375643 10.544095 10.938914 9.129164 7.601403 9.923982 12.880779 11.332671 6.699522 2.459294 1.414808 3.597886 2.868210 0.000000 4.168676 9.401657 7.072989 6.187851 4.234145 11.594072 10.774766 10.823931 13.565583 12.836232 12.994426 11.422279 9.461647 11.529991 15.082887 13.706652 8.339515 2.419395 2.829862 4.807657 1.415549 2.461610 0.000000 4.609125 8.700079 6.674264 6.036273 3.760766 10.971025 10.023829 10.353513 12.785709 11.947486 12.339326 10.533258 8.959241 11.219447 14.290747 12.711809 7.990688 2.803650 2.436631 4.675571 2.464641 1.410077 1.419336 0.000000 10.617622 4.514517 6.695759 7.858716 9.486783 2.191425 3.443741 3.004816 2.171990 3.467622 1.096098 3.966715 4.272925 3.199746 2.730960 4.737319 5.568404 11.606458 10.894875 9.094433 13.012052 11.751467 13.716871 13.139022 0.000000 9.259931 2.798727 5.406336 6.763423 7.036648 3.474836 2.175522 4.476644 3.479695 2.192373 3.964351 1.093754 4.135074 5.950177 4.754239 2.759233 5.259396 9.450090 8.265800 7.381938 10.728982 8.578311 10.947420 9.962793 5.060414 0.000000 7.669075 4.238003 4.560961 5.210910 7.395801 3.373876 4.387449 2.178729 5.482604 6.154712 4.118033 5.699132 2.969170 1.106278 6.528923 7.656852 3.276841 9.024212 8.713117 6.576086 10.384193 9.872552 11.357371 11.126447 3.935803 6.527129 0.000000 9.056365 4.472441 5.600251 6.461597 8.514782 2.765156 4.115749 2.158063 4.385417 5.349447 2.981468 5.247196 3.483737 1.102704 5.211579 6.810524 4.290112 10.325256 9.885971 7.819410 11.711538 10.962214 12.615067 12.274464 2.487452 6.236464 1.778871 0.000000 7.685405 4.240419 4.573292 5.225986 7.408492 3.367847 4.384435 2.178641 5.471866 6.146426 4.107443 5.694244 2.975142 1.106331 6.516094 7.648033 3.289474 9.039097 8.726332 6.590629 10.399267 9.884570 11.371429 11.139109 3.923099 6.523820 1.784323 1.778868 0.000000 13.037275 6.218291 8.952643 10.278927 11.352870 4.497282 4.830583 5.849398 2.185907 2.886362 3.278604 4.224405 6.700858 6.522021 1.107162 2.922328 8.126100 13.682753 12.706936 11.305253 15.051532 13.261926 15.500635 14.667141 3.506632 4.998859 7.118895 5.938016 7.325507 0.000000 13.037368 6.218304 8.952663 10.278995 11.352817 4.497317 4.830582 5.849474 2.185912 2.886314 3.278644 4.224372 6.700906 6.521991 1.107161 2.922225 8.126174 13.682767 12.706882 11.305281 15.051545 13.261809 15.500591 14.667035 3.506659 4.998815 7.336837 5.940809 7.104722 1.775676 0.000000 12.744409 6.166409 8.708394 9.963326 11.342148 4.042823 4.829239 5.208942 2.176155 3.485666 2.626555 4.654805 6.315328 5.553277 1.103091 4.055290 7.703556 13.584319 12.736670 11.115490 14.981088 13.442885 15.564608 14.850738 2.353597 5.630918 6.248594 4.783292 6.234637 1.784847 1.784846 0.000000 12.532604 5.710545 8.525473 9.900992 10.456183 4.878496 4.459206 6.297130 2.887850 2.183360 4.221442 3.278122 6.665180 7.409130 2.920850 1.107186 8.033117 12.858063 11.709642 10.688834 14.156340 12.026123 14.395721 13.400783 4.977762 3.534186 8.000321 7.160484 8.186330 2.468197 3.040395 3.984055 0.000000 11.642968 5.041827 7.765241 9.132238 9.376802 4.878631 4.018187 6.202796 3.487561 2.175760 4.651779 2.624455 6.237269 7.523064 4.054892 1.102712 7.498665 11.788065 10.560123 9.763709 13.037929 10.753121 13.170662 12.104596 5.616944 2.383654 8.174286 7.499895 8.167097 3.985162 3.985096 5.141576 1.785411 0.000000 12.532590 5.710488 8.525399 9.900961 10.456024 4.878488 4.459158 6.297139 2.887906 2.183357 4.221471 3.278063 6.665151 7.409044 2.920970 1.107187 8.033104 12.857968 11.709478 10.688758 14.156242 12.025892 14.395564 13.400563 4.977783 3.534102 8.194776 7.162756 7.989317 3.040667 2.468212 3.984141 1.775547 1.785410 0.000000 5.062538 3.434668 2.138042 2.540950 4.832015 4.155898 4.400624 2.794758 6.604007 6.741888 5.444289 5.766489 2.151302 2.891979 7.965896 8.195585 1.108342 6.380234 6.110826 3.925004 7.748737 7.333032 8.727271 8.544910 5.724071 6.227907 2.747309 3.994320 2.764087 8.601513 8.601637 7.991827 8.778955 8.385079 8.778987 0.000000 2.796928 4.800199 2.108462 1.031226 3.305906 6.190378 6.072452 4.958457 8.593049 8.481705 7.559241 7.300449 3.944913 5.167193 10.029600 9.829010 2.507335 4.264038 4.309773 2.076102 5.577806 5.673667 6.671601 6.708861 7.947861 7.478507 4.901618 6.267409 4.918564 10.620134 10.620267 10.159143 10.462150 9.812641 10.462183 2.281746 0.000000 3.132602 9.645464 6.965960 5.780109 4.599439 11.632112 11.052376 10.637374 13.824191 13.304189 13.050774 11.923309 9.378170 11.069736 15.336332 14.357371 8.069616 2.186239 3.481050 4.557986 1.094231 3.962416 2.184268 3.456561 13.629063 11.636073 10.783921 12.172400 10.799785 15.824235 15.824290 15.673450 15.038842 13.970873 15.038785 8.179156 5.927167 0.000000 4.845488 6.895919 5.366885 5.160721 2.753371 9.214139 8.138922 8.794743 10.841875 9.911159 10.528038 8.506896 7.396886 9.849595 12.325525 10.593021 6.677102 3.447262 2.166661 4.023246 3.961845 1.093778 3.462550 2.193993 11.404796 7.862969 9.871214 10.843188 9.881748 12.666379 12.666203 12.956804 11.284301 9.946904 11.284008 7.443917 6.058801 5.056073 0.000000 5.067510 10.494991 8.158913 7.241230 5.329177 12.689186 11.865752 11.911719 14.655335 13.911680 14.089595 12.496759 10.552908 12.596151 16.171991 14.758892 9.417141 3.412948 3.925003 5.867826 2.172558 3.449420 1.095189 2.182967 14.810505 12.000395 12.406024 13.684806 12.420277 16.583558 16.583517 16.658787 15.445861 14.199595 15.445706 9.775228 7.675712 2.505858 4.365581 0.000000 5.703273 9.368452 7.545039 7.014156 4.662128 11.672815 10.642951 11.151734 13.362700 12.437937 13.010918 11.034314 9.750658 12.093778 14.850137 13.094882 8.869729 3.898819 3.428954 5.678424 3.450785 2.170207 2.178973 1.095244 13.857429 10.377869 12.033796 13.129468 12.045737 15.188611 15.188464 15.468090 13.776919 12.413755 13.776657 9.489261 7.735378 4.353368 2.527459 2.506200 0.000000 0.5897423 0.0677757 0.0608596 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 16653 NPrTT= 84809 LenC2= 12224 LenP2D= 37619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.83D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 256 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1369.87660955308 -1369.60205235400 0.274557199079 -1370.16838238253 -0.566330028533 -1370.21332433820 -0.044941955670 -1370.34234220636 -0.129017868153 -1370.35531449958 -0.012972293222 -1370.35775472639 -0.002440226812 -1370.35796538384 -0.000210657452 -1370.35809571570 -0.000130331857 -1370.35810065451 -0.000004938807 -1370.35826447628 -0.000163821777 -1370.35827203100 -0.000007554717 -1370.35826891230 0.000003118701 -1370.35827263555 -0.000003723250 -1370.35827273988 -0.000000104334 -1370.35827274228 -0.000000002396 -1370.35827274249 -0.000000000216 -1370.35827274255 -0.000000000051 -1370.35827274255 -0.000000000005 -1370.35827274 19 1.365492340241e+03 -7.011705398094e+03 2.374299766415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.85951214e-01 -1.23524344e+00 8.00478598e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003227655 -0.041944419 0.000011520 -0.001600480 -0.000890090 0.000000995 -0.004608836 0.004933371 0.000005581 -0.005926886 0.012412395 -0.000008462 0.003376860 0.005618047 -0.000002666 -0.014457105 0.000590664 0.000015101 0.001737834 0.004768220 0.000002828 0.011115801 0.008260463 -0.000038311 0.003827540 0.001346949 -0.000001100 0.004657592 0.001896772 -0.000000242 -0.002034507 -0.008319904 -0.000005336 -0.011860320 -0.007145424 -0.000001496 -0.023494947 0.003639412 -0.000010382 0.003648628 -0.014460506 0.000013055 0.008606189 0.001047338 0.000000413 0.004013620 0.009015763 0.000001604 0.021891644 -0.001770978 0.000006157 0.003708405 0.012651468 -0.000003365 0.019608244 -0.000793030 -0.000001723 -0.002311301 -0.000353969 0.000002010 -0.009698678 -0.007335354 0.000002974 0.006697931 0.004010395 -0.000001798 -0.009815723 0.003444520 -0.000000076 -0.005225763 0.011502629 -0.000002707 0.005233604 -0.003247919 0.000000525 -0.001857017 0.004385128 0.000000648 -0.001494923 -0.003488021 -0.002586264 0.001687588 0.000564898 -0.000014264 -0.001434005 -0.003497492 0.002618886 0.002992006 0.003821064 -0.003019969 0.002991705 0.003820170 0.003019966 -0.000114800 -0.004247884 -0.000001007 0.004470746 0.001235678 -0.002912331 -0.003555524 0.000803918 0.000000520 0.004470775 0.001235522 0.002913342 -0.005544931 -0.002722648 -0.000004655 -0.000108449 -0.002549856 -0.000000007 -0.002966217 -0.002648100 0.000000945 0.002055273 0.001023361 -0.000000388 -0.004287171 0.000288635 0.000000246 -0.001166749 0.003098815 -0.000000766 0.041944419 0.006763206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1370.36845788179 -1370.36849206743 -0.000034185636 -1370.36848896744 0.000003099989 -1370.36849272945 -0.000003762011 -1370.36849284061 -0.000000111163 -1370.36849285325 -0.000000012635 -1370.36849285571 -0.000000002462 -1370.36849285607 -0.000000000363 -1370.36849285613 -0.000000000055 -1370.36849285613 0.000000000000 -1370.36849286 10 1.364577463578e+03 -6.964290632002e+03 2.351085970603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V V V V V V V V V V V V V V V V V V -88.116355 -18.818337 -14.082141 -14.050017 -14.000000 -10.003662 -9.966968 -9.958038 -9.953323 -9.943384 -9.941987 -9.926586 -9.919524 -9.915923 -9.915505 -9.915333 -9.910019 -9.908653 -9.907750 -9.907435 -9.905926 -9.905224 -9.894805 -9.894784 -7.717590 -5.739645 -5.735937 -5.727953 -1.009663 -0.959673 -0.886754 -0.799999 -0.786850 -0.770538 -0.750129 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6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74107 1.22731 0.97845 1.00666 1.08710 0.85185 1.79012 1.79615 1.80876 0.21182 0.21091 0.20949 0.59577 0.67393 0.82818 0.36507 0.52083 0.91124 1.13240 0.85923 0.95807 0.90375 1.09119 1.07115 1.25176 0.26480 0.25730 0.45164 1.15996 0.83005 0.90852 0.79388 0.83800 1.13644 0.86996 -0.05936 0.19909 0.25696 1.15913 0.83114 0.83025 0.70582 0.92488 0.97197 1.20586 0.07840 0.15636 0.45165 1.15970 0.83037 0.88362 0.72993 1.02171 0.99930 0.92130 0.11573 0.02890 0.28641 1.17428 0.81385 0.75042 0.44732 0.93257 0.89443 0.81147 -0.09645 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0.81398 0.77025 0.32973 0.83017 0.93572 0.81785 0.02547 -0.25817 0.20892 1.17447 0.81415 0.77179 0.44657 0.83557 0.86602 0.83140 0.09067 0.12672 0.23150 1.17436 0.81413 0.75116 0.53752 0.90688 0.93458 0.77852 0.04602 0.09672 0.23238 1.17438 0.81410 0.75370 0.53992 0.93079 0.92094 0.76434 0.05927 0.13546 0.23631 1.17441 0.81419 0.75484 0.52468 0.93717 0.90032 0.76579 0.14961 -0.03016 0.25184 1.17441 0.81419 0.75556 0.51728 0.91098 0.93411 0.75994 -0.01876 0.11175 0.25273 0.51658 0.24304 0.51231 0.22517 0.50750 0.25415 0.51055 0.24761 0.50744 0.25364 0.50833 0.26605 0.50833 0.26605 0.51247 0.25661 0.50787 0.26555 0.51204 0.25218 0.50787 0.26555 0.51262 0.27455 0.49206 0.21550 0.51432 0.24326 0.51186 0.22926 0.51536 0.25642 0.51551 0.25519 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.185307 -0.241292 0.066506 -0.315465 0.023040 0.168759 0.197613 0.129282 0.348463 0.374533 -0.611016 -0.563899 0.257243 -0.804588 -0.826049 -0.816121 -0.430585 -0.305416 0.351693 -0.188861 -0.272268 -0.329200 -0.242688 -0.212202 0.240384 0.262522 0.238350 0.241843 0.238923 0.225619 0.225614 0.230914 0.226580 0.235789 0.226583 0.212827 0.292439 0.242422 0.258880 0.228223 0.229299 0.00000 1.13383676e+00 -1.23306233e+00 3.02738403e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8819 -3.1341 0.0008 4.2577 -113.3456 -123.6513 -154.5590 1.4084 0.0067 0.0021 17.1730 6.8674 -24.0404 1.4084 0.0067 0.0021 82.2418 32.0505 0.1367 34.5439 56.4177 0.0226 38.1981 10.5166 0.0397 -0.0313 -17511.1378 -2321.3019 -187.9041 -295.6263 -0.3469 -352.8420 -0.1079 -0.3218 -0.2483 -3422.8817 -3647.9484 -472.5671 0.0759 -0.1045 -68.7054 0 -1370.3684929 4.472E-9 8.988E-5 12.7677186,5.1057288,-17.8734474,1.0470763,0.004981,0.0015763 C01 [X(C19H17N3O1S1)] 1.1338368 -1.2330623 0.0003027 @ -0.000168420 0.000054618 -0.000000095 -0.000041339 -0.000133124 0.000000489 0.000361853 0.000051063 0.000001285 -0.000486047 -0.000274580 -0.000000571 -0.000111881 -0.000213099 -0.000000534 0.000041771 -0.000046567 0.000011641 0.000002659 0.000026429 0.000000503 -0.000059651 -0.000085743 -0.000001192 0.000017796 0.000022139 -0.000000079 0.000038182 0.000018169 -0.000000090 0.000056464 0.000058826 -0.000000739 0.000015590 0.000050940 -0.000000277 0.000238329 0.000179941 -0.000011155 -0.000056680 0.000166707 -0.000002589 -0.000081559 0.000032966 -0.000000151 -0.000020369 -0.000123361 0.000000110 -0.000163198 -0.000063787 -0.000000770 0.000075759 -0.000118508 0.000000168 0.000070470 0.000026978 -0.000000074 0.000230300 0.000339037 0.000000718 0.000002330 -0.000075345 0.000000094 0.000057187 0.000046090 0.000000042 -0.000060548 0.000024222 0.000000031 -0.000004948 -0.000052315 0.000000003 -0.000020944 -0.000027953 0.000000315 -0.000026805 -0.000010811 -0.000000039 0.000004365 -0.000032076 -0.000012879 0.000013856 -0.000039481 -0.000007700 0.000017824 -0.000029996 0.000024034 0.000007929 -0.000010512 -0.000011857 0.000008057 -0.000010602 0.000012033 0.000025483 -0.000018471 -0.000000045 -0.000004315 0.000019965 -0.000012822 -0.000000838 0.000042879 0.000000030 -0.000004124 0.000019907 0.000012563 0.000059332 0.000053893 -0.000000285 -0.000000662 0.000080269 -0.000000129 -0.000001088 0.000000703 -0.000000006 -0.000027394 0.000011207 0.000000000 0.000002451 0.000022803 0.000000008 -0.000007177 0.000016580 0.000000010 318.2877999999998 AuxInfo=1/0/N:15,16,14,24,23,22,21,11,12,17,9,10,8,6,19,7,13,18,20,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:41SON2NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;;s9;s6s9;s7s10;s2s8;s8;s9;s10;s3s13;s1;s5s18;s1s4s5;s18;s19;s21;s22s23;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000298551 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H17N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2877999999998 0 1 AuxInfo=1/0/N:15,16,14,24,23,22,21,11,12,17,9,10,8,6,19,7,13,18,20,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:41SON2NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;;s9;s6s9;s7s10;s2s8;s8;s9;s10;s3s13;s1;s5s18;s1s4s5;s18;s19;s21;s22s23;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23346.inp" -scrdir="/scratch/" chk=000298551-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 000298551 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000518 0.000097 0.017121 0.004912 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.257010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1878.2587101423 282 656 282 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2877999999998 AuxInfo=1/0/N:15,16,14,24,23,22,21,11,12,17,9,10,8,6,19,7,13,18,20,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:41SON2NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;;s9;s6s9;s7s10;s2s8;s8;s9;s10;s3s13;s1;s5s18;s1s4s5;s18;s19;s21;s22s23;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.924012 0.000000 4.100943 2.847785 0.000000 2.782150 4.227095 1.382059 0.000000 2.726001 5.192388 2.914808 2.424743 0.000000 8.710621 2.323574 4.666284 5.928474 7.360079 0.000000 8.311394 1.406943 4.216745 5.583670 6.583373 1.423563 0.000000 7.613052 2.332810 3.754176 4.860008 6.626596 1.450957 2.307505 0.000000 11.011540 4.191009 6.914777 8.243354 9.377532 2.448589 2.794370 3.868269 0.000000 10.666059 3.747428 6.594237 7.970964 8.749061 2.846028 2.409281 4.262114 1.443468 0.000000 10.119246 3.644063 6.084846 7.337649 8.762300 1.418848 2.439720 2.650994 1.411433 2.476892 0.000000 9.349972 2.501027 5.326048 6.708057 7.352597 2.487679 1.399267 3.657004 2.479678 1.415690 2.870687 0.000000 6.430890 1.423972 2.423937 3.648889 5.246508 2.280713 2.252111 1.401588 4.649084 4.621757 3.689098 3.616168 0.000000 7.954362 3.794551 4.550239 5.365401 7.458833 2.644444 3.774738 1.507784 4.751568 5.461643 3.360706 5.068499 2.605812 0.000000 12.500196 5.709562 8.410858 9.724646 10.896938 3.840275 4.313722 5.179925 1.519406 2.564116 2.536267 3.865460 6.100338 5.812135 0.000000 11.865307 5.033951 7.861002 9.242835 9.761697 4.364012 3.804819 5.776377 2.566764 1.518022 3.863265 2.535784 6.054076 6.972785 2.961616 0.000000 5.053840 2.467464 1.325311 2.291509 4.229966 3.696390 3.614167 2.568531 6.086111 6.016251 5.085556 4.913199 1.437583 3.228960 7.530049 7.410116 0.000000 1.819872 7.500901 4.910863 3.863780 2.413494 9.554600 8.905917 8.646194 11.689566 11.131168 10.972057 9.744758 7.334655 9.229060 13.206052 12.171726 6.101976 0.000000 2.683178 6.576940 4.296419 3.600274 1.408129 8.765225 7.957447 8.027900 10.751016 10.069450 10.164604 8.661821 6.652148 8.818202 12.269776 11.015561 5.595864 1.436665 0.000000 1.885398 5.132948 2.409430 1.384391 1.309804 7.074577 6.535974 6.123961 9.285349 8.850779 8.493365 7.509813 4.828889 6.728712 10.791991 10.010613 3.577544 2.524707 2.249857 0.000000 2.902032 8.878377 6.316343 5.252156 3.724286 10.955371 10.280247 10.051275 13.069308 12.473139 12.372030 11.076554 8.739977 10.612885 14.587390 13.469740 7.503859 1.405783 2.484002 3.928192 0.000000 4.033954 7.297145 5.374877 4.889158 2.501046 9.577341 8.615141 9.000580 11.375643 10.544095 10.938914 9.129164 7.601402 9.923982 12.880779 11.332671 6.699523 2.459293 1.414807 3.597885 2.868209 0.000000 4.168676 9.401657 7.072989 6.187851 4.234145 11.594072 10.774766 10.823931 13.565584 12.836232 12.994427 11.422279 9.461647 11.529991 15.082887 13.706653 8.339516 2.419395 2.829862 4.807657 1.415549 2.461610 0.000000 4.609125 8.700079 6.674264 6.036273 3.760766 10.971025 10.023828 10.353513 12.785709 11.947485 12.339326 10.533257 8.959241 11.219447 14.290747 12.711809 7.990688 2.803650 2.436631 4.675571 2.464642 1.410077 1.419336 0.000000 10.617622 4.514517 6.695759 7.858716 9.486783 2.191426 3.443742 3.004815 2.171990 3.467623 1.096098 3.966716 4.272925 3.199746 2.730960 4.737320 5.568403 11.606459 10.894875 9.094433 13.012053 11.751467 13.716872 13.139022 0.000000 9.259931 2.798727 5.406336 6.763423 7.036648 3.474835 2.175521 4.476643 3.479695 2.192372 3.964351 1.093754 4.135073 5.950177 4.754239 2.759233 5.259396 9.450090 8.265801 7.381938 10.728982 8.578312 10.947420 9.962793 5.060414 0.000000 7.669074 4.238003 4.560961 5.210910 7.395801 3.373876 4.387449 2.178729 5.482604 6.154713 4.118033 5.699132 2.969170 1.106277 6.528923 7.656852 3.276841 9.024212 8.713117 6.576086 10.384193 9.872551 11.357371 11.126447 3.935803 6.527128 0.000000 9.056365 4.472440 5.600252 6.461597 8.514783 2.765156 4.115749 2.158063 4.385416 5.349447 2.981467 5.247196 3.483737 1.102704 5.211578 6.810524 4.290112 10.325257 9.885971 7.819410 11.711539 10.962214 12.615067 12.274464 2.487451 6.236464 1.778872 0.000000 7.685404 4.240418 4.573291 5.225985 7.408492 3.367847 4.384435 2.178641 5.471866 6.146426 4.107443 5.694244 2.975142 1.106331 6.516094 7.648033 3.289473 9.039097 8.726332 6.590629 10.399267 9.884569 11.371429 11.139109 3.923099 6.523820 1.784322 1.778868 0.000000 13.037274 6.218291 8.952643 10.278927 11.352870 4.497283 4.830583 5.849398 2.185907 2.886362 3.278604 4.224405 6.700858 6.522021 1.107162 2.922328 8.126100 13.682754 12.706936 11.305254 15.051533 13.261926 15.500636 14.667141 3.506633 4.998859 7.118895 5.938016 7.325507 0.000000 13.037367 6.218304 8.952663 10.278995 11.352817 4.497317 4.830582 5.849473 2.185911 2.886315 3.278644 4.224371 6.700905 6.521992 1.107161 2.922224 8.126173 13.682767 12.706882 11.305280 15.051545 13.261808 15.500591 14.667035 3.506659 4.998814 7.336837 5.940808 7.104723 1.775676 0.000000 12.744408 6.166408 8.708394 9.963326 11.342148 4.042822 4.829239 5.208941 2.176154 3.485666 2.626554 4.654804 6.315328 5.553277 1.103090 4.055290 7.703555 13.584319 12.736670 11.115489 14.981088 13.442885 15.564608 14.850737 2.353597 5.630917 6.248594 4.783291 6.234637 1.784847 1.784846 0.000000 12.532604 5.710545 8.525473 9.900992 10.456183 4.878496 4.459206 6.297130 2.887850 2.183360 4.221442 3.278122 6.665179 7.409130 2.920851 1.107186 8.033117 12.858063 11.709642 10.688834 14.156340 12.026123 14.395721 13.400783 4.977763 3.534186 8.000321 7.160484 8.186330 2.468197 3.040396 3.984054 0.000000 11.642967 5.041826 7.765242 9.132239 9.376802 4.878631 4.018187 6.202796 3.487561 2.175760 4.651780 2.624456 6.237269 7.523065 4.054893 1.102713 7.498665 11.788065 10.560123 9.763709 13.037929 10.753121 13.170663 12.104596 5.616945 2.383654 8.174287 7.499895 8.167097 3.985162 3.985096 5.141575 1.785411 0.000000 12.532590 5.710488 8.525399 9.900961 10.456024 4.878488 4.459158 6.297139 2.887906 2.183357 4.221471 3.278063 6.665151 7.409045 2.920970 1.107186 8.033103 12.857968 11.709478 10.688758 14.156243 12.025892 14.395564 13.400563 4.977783 3.534102 8.194776 7.162756 7.989318 3.040667 2.468212 3.984140 1.775548 1.785410 0.000000 5.062537 3.434669 2.138042 2.540950 4.832015 4.155898 4.400624 2.794759 6.604008 6.741888 5.444289 5.766489 2.151302 2.891979 7.965896 8.195585 1.108341 6.380233 6.110826 3.925004 7.748737 7.333032 8.727271 8.544910 5.724072 6.227907 2.747309 3.994320 2.764087 8.601513 8.601637 7.991827 8.778955 8.385080 8.778987 0.000000 2.796927 4.800199 2.108462 1.031226 3.305906 6.190377 6.072451 4.958457 8.593049 8.481705 7.559241 7.300449 3.944913 5.167192 10.029600 9.829010 2.507335 4.264039 4.309773 2.076103 5.577807 5.673666 6.671601 6.708862 7.947861 7.478507 4.901618 6.267409 4.918563 10.620134 10.620267 10.159143 10.462150 9.812641 10.462183 2.281746 0.000000 3.132602 9.645464 6.965960 5.780108 4.599439 11.632112 11.052376 10.637374 13.824191 13.304189 13.050775 11.923309 9.378170 11.069736 15.336332 14.357371 8.069616 2.186239 3.481050 4.557986 1.094231 3.962415 2.184268 3.456561 13.629063 11.636073 10.783921 12.172400 10.799785 15.824235 15.824290 15.673449 15.038842 13.970873 15.038785 8.179156 5.927167 0.000000 4.845488 6.895920 5.366886 5.160721 2.753371 9.214139 8.138922 8.794743 10.841876 9.911159 10.528039 8.506896 7.396886 9.849595 12.325526 10.593022 6.677102 3.447261 2.166661 4.023246 3.961845 1.093778 3.462550 2.193992 11.404796 7.862970 9.871214 10.843189 9.881748 12.666379 12.666203 12.956804 11.284301 9.946905 11.284008 7.443917 6.058801 5.056073 0.000000 5.067510 10.494991 8.158912 7.241230 5.329177 12.689185 11.865751 11.911718 14.655335 13.911679 14.089595 12.496758 10.552907 12.596150 16.171991 14.758892 9.417141 3.412948 3.925002 5.867825 2.172557 3.449420 1.095189 2.182967 14.810505 12.000395 12.406024 13.684806 12.420277 16.583558 16.583516 16.658786 15.445860 14.199595 15.445705 9.775227 7.675712 2.505858 4.365580 0.000000 5.703273 9.368453 7.545040 7.014156 4.662128 11.672816 10.642951 11.151735 13.362701 12.437937 13.010918 11.034314 9.750658 12.093778 14.850137 13.094882 8.869730 3.898819 3.428954 5.678424 3.450785 2.170208 2.178974 1.095244 13.857430 10.377870 12.033796 13.129468 12.045737 15.188611 15.188464 15.468090 13.776919 12.413756 13.776657 9.489261 7.735378 4.353369 2.527459 2.506200 0.000000 C19H17N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2877999999998 AuxInfo=1/0/N:15,16,14,24,23,22,21,11,12,17,9,10,8,6,19,7,13,18,20,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:41SON2NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;;s9;s6s9;s7s10;s2s8;s8;s9;s10;s3s13;s1;s5s18;s1s4s5;s18;s19;s21;s22s23;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5897423 0.0677757 0.0608596 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= 16653 NPrTT= 84809 LenC2= 12224 LenP2D= 37619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.83D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 256 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1369.91072395199 -1369.57213167765 0.338592274342 -1370.17808293944 -0.605951261790 -1370.23562958887 -0.057546649429 -1370.35021125933 -0.114581670466 -1370.36535490159 -0.015143642256 -1370.36816741858 -0.002812516993 -1370.36837000715 -0.000202588568 -1370.36853410141 -0.000164094255 -1370.36854004864 -0.000005947235 -1370.36848838782 0.000051660822 -1370.36849320962 -0.000004821798 -1370.36848936968 0.000003839939 -1370.36849457786 -0.000005208180 -1370.36849473428 -0.000000156420 -1370.36849474195 -0.000000007669 -1370.36849474249 -0.000000000545 -1370.36849474259 -0.000000000097 -1370.36849474255 0.000000000038 -1370.36849474 19 1.364577419991e+03 -6.964290449814e+03 2.351085824938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 2.42D+03 4.43D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 7.57D+02 7.12D+00. 123 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 4.72D+00 1.77D-01. 123 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 3.50D-03 5.25D-03. 98 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 6.22D-07 6.65D-05. 20 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 7.68D-11 1.61D-06. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 8.60D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 612 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 636.778 -13.096 280.723 0.036 0.015 106.114 1132.896 -45.253 606.296 0.086 0.062 165.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4306S 2018-04-19T01:16:41.000+02:00 -88.11636 -18.81834 -14.08214 -14.05002 -14.00000 -10.00366 -9.96696 -9.95804 -9.95332 -9.94338 -9.94199 -9.92658 -9.91953 -9.91593 -9.91551 -9.91534 -9.91002 -9.90865 -9.90775 -9.90744 -9.90593 -9.90523 -9.89481 -9.89478 -7.71759 -5.73965 -5.73594 -5.72795 -1.00966 -0.95967 -0.88675 -0.80000 -0.78685 -0.77054 -0.75013 -0.72605 -0.70752 -0.69343 -0.67436 -0.66393 -0.64799 -0.63736 -0.62512 -0.58884 -0.57818 -0.54738 -0.53994 -0.53510 -0.52805 -0.51237 -0.48479 -0.47081 -0.45211 -0.43421 -0.42789 -0.42128 -0.41664 -0.41148 -0.40213 -0.40049 -0.39656 -0.38931 -0.38654 -0.37976 -0.37182 -0.36896 -0.35695 -0.35561 -0.35336 -0.34692 -0.34441 -0.33987 -0.32355 -0.31966 -0.31311 -0.31144 -0.30158 -0.29374 -0.29311 -0.26551 -0.26431 -0.24486 -0.24414 -0.22326 -0.20978 -0.20785 -0.20370 -0.17474 -0.09122 -0.04490 -0.03640 -0.03602 -0.02955 -0.01594 0.01065 0.02366 0.03814 0.04341 0.06419 0.07291 0.08183 0.09767 0.10779 0.10864 0.11061 0.11217 0.11707 0.12272 0.12903 0.13460 0.14091 0.14263 0.14266 0.14812 0.15226 0.15529 0.16167 0.16741 0.17531 0.17970 0.18760 0.19562 0.19651 0.20753 0.21488 0.22220 0.22362 0.23030 0.23941 0.24375 0.24406 0.25356 0.26276 0.26789 0.26874 0.27255 0.28162 0.28424 0.28561 0.29317 0.29649 0.29933 0.30869 0.31168 0.32081 0.33002 0.33595 0.34432 0.34630 0.35322 0.35846 0.36014 0.36185 0.36383 0.36547 0.37178 0.38143 0.38167 0.38310 0.39245 0.39423 0.39962 0.40412 0.40560 0.40685 0.41031 0.41672 0.42102 0.42547 0.43073 0.43424 0.44880 0.45150 0.45420 0.46565 0.47253 0.47719 0.49026 0.49796 0.49816 0.50482 0.50551 0.51711 0.52126 0.53324 0.53341 0.55829 0.56144 0.57661 0.59386 0.60957 0.60994 0.61269 0.62217 0.62765 0.63130 0.63800 0.64272 0.66059 0.69052 0.69641 0.69843 0.71761 0.72291 0.73328 0.76908 0.78806 0.79113 0.80873 0.82554 0.84264 0.86512 0.88403 0.89408 0.89453 0.91414 0.92081 0.93519 0.95505 0.96183 0.97271 0.98794 1.00406 1.00439 1.00970 1.01186 1.04493 1.04876 1.05491 1.06079 1.07487 1.10321 1.11087 1.12268 1.13247 1.14170 1.15361 1.15409 1.17661 1.19695 1.19974 1.21625 1.23649 1.25883 1.27780 1.30623 1.35070 1.36915 1.38459 1.40561 1.44861 1.48646 1.51708 1.78103 5.09063 5.11895 5.20872 7.47130 22.28538 22.29514 22.44927 22.46697 22.52971 22.53773 22.57180 22.58071 22.61282 22.62394 22.63926 22.64341 22.65170 22.66555 22.67216 22.72435 22.76053 22.77256 22.82014 31.42887 31.51261 31.54896 41.54256 191.73964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.185292 -0.241275 0.066517 -0.315472 0.023060 0.168669 0.197568 0.129306 0.348319 0.374634 -0.610934 -0.563879 0.257250 -0.804559 -0.826022 -0.816110 -0.430577 -0.305406 0.351656 -0.188873 -0.272258 -0.329198 -0.242667 -0.212212 0.240362 0.262508 0.238344 0.241846 0.238918 0.225627 0.225622 0.230921 0.226576 0.235779 0.226580 0.212813 0.292443 0.242423 0.258883 0.228220 0.229303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O N N N C C C C C C C C C C C C C C C C C C C 0.185292 -0.241275 0.066517 -0.023030 0.023060 0.168669 0.197568 0.129306 0.348319 0.374634 -0.370572 -0.301370 0.257250 -0.085451 -0.143852 -0.127174 -0.217764 -0.305406 0.351656 -0.188873 -0.029835 -0.070314 -0.014448 0.017091 0.00000 1.09089076e+00 -1.27110586e+00 3.04130558e-04 6.36778063e+02 -1.30957392e+01 2.80722903e+02 3.56937888e-02 1.51840455e-02 1.06114368e+02 -110.6471 -4.2296 -0.0015 -0.0013 0.0007 2.3236 9.5587 20.1484 24.3143 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -110.6451 20.1335 24.3017 26.1602 58.8367 97.0040 100.0574 118.9106 123.3906 163.5100 166.1630 181.6493 189.3820 194.7616 201.5730 223.7753 271.4095 285.3836 301.5335 315.0418 341.4783 360.5494 376.2623 406.0985 411.6955 431.2586 449.3771 449.8814 480.9079 507.9117 525.2356 527.0491 570.1735 581.4625 596.4929 620.4869 624.4730 632.1504 661.7701 672.2184 727.1538 727.4663 740.3370 751.7889 760.2446 770.1077 797.2606 859.0588 867.5400 869.7249 875.6179 901.0376 907.4672 939.5844 979.8543 994.3330 1000.5008 1008.2054 1018.0208 1026.3289 1029.7545 1034.8040 1035.1273 1052.0518 1077.6039 1114.2101 1123.6194 1145.1172 1168.5983 1171.7096 1214.5298 1247.4325 1252.4324 1288.2370 1307.8424 1315.9279 1369.6895 1374.1688 1388.5483 1393.9086 1402.9009 1407.3208 1433.2397 1435.8643 1443.7114 1456.9722 1461.1603 1471.8528 1474.5717 1475.8910 1484.0351 1493.6755 1516.4693 1527.6147 1564.3095 1581.3510 1583.3332 1617.9194 1631.8806 1634.5338 2968.6314 2970.2858 2976.3910 2982.4357 3039.7265 3042.7254 3050.5956 3082.8171 3088.5392 3088.6056 3129.0356 3135.0436 3149.2574 3160.6731 3164.5178 3176.0575 3382.6336 1.0162 4.9754 5.5953 5.7657 5.7970 6.5300 3.0057 1.1415 3.4630 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