Gaussian 09 GINC-KIMIK2122 CBGUSER 000005276 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.27989999999977 0 1 AuxInfo=1/0/N:20,15,23,21,22,18,19,14,10,13,25,11,9,17,7,16,12,8,24,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,23.1/rA:43SOOO1NN1C3C3C3C3CC3C3C3CC3C3C3C3CC3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s7s9;s1s7;s2s8;s9s12;s9;s2;s1;s14;s16;s16;s15;s18;s19;s21s22;s4s5s17;s6s17;s10;s11;s11;s13;s14;s15;s15;s3;s18;s19;s20;s20;s20;s21;s22;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-431.inp" -scrdir="/scratch/" chk=000005276.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005276 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 32 16 16 16 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 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 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 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 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 5 5 5 6 7 7 7 8 9 9 9 10 11 11 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 11 16 12 15 8 33 24 24 42 43 25 8 10 11 12 10 13 14 26 27 28 13 29 17 30 20 31 32 18 19 24 25 21 34 22 35 36 37 38 23 39 23 40 41 1.8181 1.789 1.3622 1.4263 1.3637 0.9705 1.2293 1.3767 1.0145 1.0149 1.1605 1.395 1.3948 1.4932 1.395 1.3948 1.3949 1.4546 1.0857 1.0968 1.0954 1.3949 1.0878 1.357 1.088 1.5138 1.0972 1.0954 1.3917 1.3917 1.5034 1.4275 1.395 1.0868 1.395 1.0869 1.0935 1.095 1.0951 1.3948 1.086 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 8 24 24 42 8 8 10 3 3 7 10 10 13 7 7 9 1 1 1 7 7 27 2 2 8 9 9 12 9 9 17 2 2 2 20 20 31 1 1 18 14 14 24 16 16 21 16 16 22 15 15 15 36 36 37 18 18 23 19 19 23 21 21 22 4 4 5 1 2 3 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 15 33 42 43 43 10 11 11 7 12 12 13 14 14 9 26 26 7 27 28 27 28 28 8 13 13 12 29 29 17 30 30 20 31 32 31 32 32 18 19 19 24 25 25 21 34 34 22 35 35 36 37 38 37 38 38 23 39 39 23 40 40 22 41 41 5 17 17 101.3524 117.0302 110.2146 123.8969 120.2969 115.8062 120.0091 120.7448 119.246 120.1777 119.83 119.9923 120.0092 119.9929 119.9979 119.9935 120.6723 119.2757 112.4835 108.9784 109.1221 109.9778 111.8754 104.0363 120.5505 119.4546 119.9949 120.001 120.0328 119.9639 126.1452 113.302 120.5512 109.0121 110.999 108.9632 109.1904 109.8478 108.8167 119.7606 119.7652 120.4742 117.1977 121.4211 121.3738 119.764 121.5382 118.695 119.7536 121.2139 119.0324 110.9589 110.6255 110.5837 108.8293 108.84 106.8898 119.9956 120.0067 119.9976 120.0044 120.003 119.9925 120.0082 119.9941 119.9977 122.4238 122.6159 114.9602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 6 6 25 25 17 17 1 1 -1 -2 180.1698 estimate D2E/DX2|estimate D2E/DX2 180.0308 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 16 16 16 11 11 15 15 12 12 12 33 33 42 42 43 43 10 10 11 11 8 8 11 11 8 8 8 10 10 10 3 3 7 7 13 13 14 14 10 10 14 14 10 10 13 13 2 2 8 8 9 9 30 30 2 2 2 31 31 31 32 32 32 1 1 19 19 1 1 18 18 14 14 25 25 16 16 34 34 16 16 35 35 18 18 39 39 19 19 40 40 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 11 11 11 16 16 12 12 15 15 15 8 8 24 24 24 24 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 27 28 18 19 8 13 20 31 32 7 12 4 17 4 17 3 12 3 12 9 26 9 26 1 27 28 1 27 28 2 13 2 13 7 26 7 26 12 29 12 29 17 30 17 30 9 29 9 29 24 25 24 25 36 37 38 36 37 38 36 37 38 21 34 21 34 22 35 22 35 4 5 4 5 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 60.0025 -62.2296 -175.2273 59.9949 -120.0154 119.9695 -59.9927 -150.606 -30.2968 89.5184 -24.2837 155.7196 -179.959 -0.0491 0.0513 179.9612 -179.9985 -0.0018 -0.0042 179.9925 0.0009 177.1996 -179.9935 -2.7948 90.0108 -148.3239 -33.2335 -89.9948 31.6705 146.7609 0.0385 -179.9995 -179.9582 0.0038 -0.0019 -177.2398 -179.9962 2.7659 0.0039 -179.4418 179.9982 0.5525 -91.1325 88.403 88.8732 -91.5913 179.9576 -0.5963 -0.0048 179.4413 -179.8768 -0.8579 0.6186 179.6375 -179.3482 -58.4539 59.772 59.2353 -179.8703 -61.6444 -60.0213 60.8731 179.099 179.997 0.6189 0.0074 -179.3707 -179.9876 0.1005 0.002 -179.9099 -1.0784 179.0119 179.9022 -0.0075 -0.011 -179.9165 179.3847 -0.5208 -0.0078 -179.9424 179.9061 -0.0285 0.0053 179.9853 179.9108 -0.1092 0.0041 -179.9759 179.9387 -0.0413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 258 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 15386 LenP2D= 47308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.31D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00474 0.00570 0.00601 0.00724 0.00848 0.00910 0.01084 0.01607 0.01734 0.01819 0.01901 0.01917 0.01989 0.02001 0.02043 0.02118 0.02137 0.02149 0.02156 0.02157 0.02157 0.02158 0.02167 0.02173 0.02177 0.02191 0.02204 0.02238 0.02324 0.02401 0.02774 0.03294 0.04667 0.05542 0.05676 0.05737 0.05813 0.06456 0.06514 0.07329 0.07904 0.11122 0.11813 0.13313 0.13975 0.15126 0.15562 0.15955 0.15982 0.15999 0.16000 0.16000 0.16001 0.16004 0.16019 0.16031 0.16109 0.16129 0.16305 0.17975 0.21875 0.21995 0.22028 0.22675 0.23028 0.23369 0.23567 0.23679 0.24418 0.24659 0.24961 0.25000 0.25101 0.25334 0.25397 0.25562 0.26331 0.27762 0.29619 0.30906 0.31533 0.32577 0.33645 0.34031 0.34060 0.34226 0.34234 0.34262 0.34353 0.34503 0.35048 0.35175 0.35236 0.35270 0.35280 0.35295 0.35371 0.37036 0.38606 0.39745 0.41444 0.42307 0.42317 0.42635 0.43419 0.45151 0.45172 0.45231 0.46085 0.46337 0.46485 0.46688 0.47013 0.47150 0.48750 0.49335 0.51803 0.52467 0.53378 0.58661 0.61368 0.87437 1.22528 RFO step: Lambda=-8.46290503D-08. 1 2 0.00147589 0.00000085 0.00000053 0.00000009 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 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 3.66485 3.49777 2.63009 2.80326 2.61848 1.91059 2.39801 2.61188 1.92715 1.92514 2.27051 2.69486 2.66557 2.84899 2.71289 2.68986 2.70161 2.74480 2.07209 2.07872 2.08937 2.65473 2.06090 2.61725 2.08099 2.88157 2.09502 2.09544 2.67234 2.67210 2.86757 2.70098 2.67184 2.06932 2.67295 2.06932 2.08821 2.08464 2.08454 2.67343 2.06996 2.67194 2.06977 2.07022 1.76709 2.05025 1.91916 2.13686 2.05924 2.08708 2.07457 2.11681 2.09073 2.14265 2.04489 2.09565 2.06647 2.04406 2.17266 2.12793 2.07920 2.07594 2.01510 1.86822 1.76549 1.94214 1.95877 1.90346 2.01270 2.17846 2.09195 2.10885 2.08953 2.08471 2.29683 2.02594 1.96041 1.85964 1.90647 1.90711 1.94744 1.94768 1.89479 2.07593 2.09901 2.10782 2.04280 2.18088 2.05950 2.08587 2.09283 2.10445 2.08297 2.10146 2.09875 1.91737 1.93272 1.93176 1.89537 1.89546 1.89025 2.09637 2.08904 2.09776 2.09919 2.08607 2.09793 2.09412 2.09424 2.09481 2.13471 2.12493 2.02355 3.19427 3.13055 0.92125 -1.25151 3.03999 1.56535 -1.60755 3.13026 -0.02417 -3.13346 -1.02743 1.04306 -0.31866 2.82243 -3.13833 0.00221 -0.00037 3.14017 3.09215 -0.04892 -0.09937 3.04274 0.03733 -3.12056 -3.05509 0.07020 0.92457 3.05833 -1.08632 -2.26741 -0.13365 2.00489 0.01692 -3.11251 -3.12516 0.02859 -0.00481 -3.13013 3.13502 0.00969 -0.01651 3.13994 3.12699 0.00026 -3.13832 0.00395 0.00139 -3.13953 -3.12361 0.00316 0.00459 3.13136 3.14056 -0.00223 -0.00168 3.13871 3.14034 -1.04928 1.04726 1.06081 -3.12881 -1.03227 -1.06241 1.03116 3.12770 3.11949 -0.01359 0.00937 -3.12371 -3.11609 0.01884 -0.00639 3.12854 0.00366 -3.13689 -3.13682 0.00581 -0.00504 3.14132 3.12798 -0.00884 -0.00092 -3.14062 -3.13586 0.00762 -0.00216 -3.13999 3.13464 -0.00319 0.00517 -3.14019 -3.13833 -0.00050 0.00005 -0.00003 -0.00004 -0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00005 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00004 0.00000 0.00000 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 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00005 -0.00004 0.00058 -0.00011 -0.00015 -0.00006 -0.00010 0.00008 -0.00009 0.00002 -0.00001 -0.00001 -0.00005 -0.00009 0.00005 -0.00010 0.00004 -0.00003 0.00004 -0.00006 -0.00003 -0.00004 -0.00006 -0.00006 0.00002 0.00001 -0.00002 -0.00005 -0.00004 -0.00004 -0.00001 -0.00006 -0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00019 0.00002 0.00005 0.00004 0.00005 -0.00009 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00002 0.00001 0.00012 -0.00014 -0.00003 0.00002 0.00001 -0.00019 -0.00021 -0.00005 0.00017 0.00015 0.00010 -0.00012 0.00013 -0.00002 0.00000 -0.00016 0.00015 -0.00004 -0.00008 0.00012 0.00000 0.00004 -0.00013 0.00000 0.00001 0.00007 -0.00003 0.00002 0.00002 -0.00004 -0.00006 0.00009 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00004 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00007 -0.00008 -0.00052 -0.00011 -0.00042 -0.00034 -0.00036 0.00115 0.00145 0.00039 0.00047 0.00064 0.00067 0.00070 0.00024 0.00015 -0.00098 0.00085 -0.00093 0.00090 0.00000 0.00009 0.00002 0.00011 0.00003 -0.00006 0.00001 -0.00009 -0.00013 -0.00042 -0.00006 -0.00011 -0.00040 -0.00003 0.00008 0.00000 0.00000 -0.00008 -0.00016 -0.00006 -0.00023 -0.00013 0.00016 0.00044 0.00024 0.00051 -0.00061 -0.00089 -0.00069 -0.00097 -0.00013 -0.00041 -0.00005 -0.00032 -0.00008 0.00022 0.00019 0.00050 0.00028 0.00029 0.00026 0.00023 0.00024 0.00021 0.00013 0.00014 0.00011 0.00026 0.00027 -0.00004 -0.00003 -0.00031 -0.00022 0.00000 0.00009 0.00125 -0.00057 0.00097 -0.00085 0.00007 0.00006 0.00006 0.00005 0.00002 0.00011 -0.00008 0.00001 -0.00006 -0.00009 -0.00005 -0.00008 0.00001 0.00005 -0.00008 -0.00005 3.66543 3.49766 2.62994 2.80321 2.61838 1.91067 2.39792 2.61190 1.92714 1.92513 2.27046 2.69477 2.66562 2.84888 2.71294 2.68983 2.70165 2.74473 2.07206 2.07869 2.08930 2.65467 2.06092 2.61726 2.08097 2.88153 2.09498 2.09540 2.67233 2.67204 2.86756 2.70095 2.67185 2.06929 2.67293 2.06931 2.08819 2.08462 2.08453 2.67340 2.06994 2.67193 2.06976 2.07021 1.76690 2.05027 1.91920 2.13690 2.05929 2.08699 2.07458 2.11680 2.09073 2.14260 2.04491 2.09567 2.06648 2.04418 2.17252 2.12791 2.07922 2.07595 2.01491 1.86801 1.76544 1.94232 1.95892 1.90356 2.01259 2.17860 2.09193 2.10885 2.08938 2.08486 2.29679 2.02587 1.96053 1.85964 1.90650 1.90698 1.94744 1.94769 1.89487 2.07590 2.09903 2.10783 2.04277 2.18082 2.05960 2.08587 2.09285 2.10443 2.08295 2.10149 2.09873 1.91739 1.93270 1.93180 1.89537 1.89544 1.89022 2.09635 2.08906 2.09776 2.09920 2.08606 2.09792 2.09413 2.09425 2.09480 2.13472 2.12500 2.02347 3.19375 3.13044 0.92083 -1.25186 3.03962 1.56650 -1.60610 3.13066 -0.02370 -3.13282 -1.02676 1.04375 -0.31842 2.82258 -3.13931 0.00306 -0.00130 3.14107 3.09215 -0.04883 -0.09935 3.04285 0.03736 -3.12062 -3.05508 0.07012 0.92444 3.05791 -1.08637 -2.26752 -0.13405 2.00485 0.01701 -3.11250 -3.12516 0.02851 -0.00497 -3.13020 3.13479 0.00956 -0.01635 3.14038 3.12723 0.00077 -3.13893 0.00305 0.00070 -3.14050 -3.12375 0.00275 0.00454 3.13104 3.14048 -0.00201 -0.00149 3.13921 3.14062 -1.04899 1.04753 1.06104 -3.12857 -1.03205 -1.06228 1.03130 3.12782 3.11975 -0.01332 0.00933 -3.12374 -3.11640 0.01862 -0.00639 3.12863 0.00491 -3.13746 -3.13585 0.00496 -0.00497 3.14138 3.12804 -0.00879 -0.00090 -3.14051 -3.13594 0.00764 -0.00222 -3.14008 3.13459 -0.00327 0.00518 -3.14014 -3.13841 -0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.007759 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.727828e-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 5 5 5 6 7 7 7 8 9 9 9 10 11 11 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 11 16 12 15 8 33 24 24 42 43 25 8 10 11 12 10 13 14 26 27 28 13 29 17 30 20 31 32 18 19 24 25 21 34 22 35 36 37 38 23 39 23 40 41 1.9394 1.8509 1.3918 1.4834 1.3856 1.011 1.269 1.3821 1.0198 1.0187 1.2015 1.4261 1.4106 1.5076 1.4356 1.4234 1.4296 1.4525 1.0965 1.1 1.1056 1.4048 1.0906 1.385 1.1012 1.5249 1.1086 1.1089 1.4141 1.414 1.5175 1.4293 1.4139 1.095 1.4145 1.095 1.105 1.1031 1.1031 1.4147 1.0954 1.4139 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 8 24 24 42 8 8 10 3 3 7 10 10 13 7 7 9 1 1 1 7 7 27 2 2 8 9 9 12 9 9 17 2 2 2 20 20 31 1 1 18 14 14 24 16 16 21 16 16 22 15 15 15 36 36 37 18 18 23 19 19 23 21 21 22 4 4 5 1 2 3 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 15 33 42 43 43 10 11 11 7 12 12 13 14 14 9 26 26 7 27 28 27 28 28 8 13 13 12 29 29 17 30 30 20 31 32 31 32 32 18 19 19 24 25 25 21 34 34 22 35 35 36 37 38 37 38 38 23 39 39 23 40 40 22 41 41 5 17 17 101.2466 117.4709 109.9597 122.4333 117.9855 119.5809 118.8641 121.2841 119.7902 122.7648 117.1633 120.0719 118.4 117.116 124.484 121.9216 119.1293 118.9426 115.4568 107.041 101.1551 111.2767 112.2291 109.06 115.3194 124.8168 119.8598 120.8279 119.7215 119.4452 131.5986 116.0781 112.3233 106.5492 109.2325 109.2693 111.5802 111.5936 108.5637 118.9419 120.2644 120.7689 117.0441 124.955 118.0009 119.5116 119.9104 120.5762 119.3451 120.4045 120.2492 109.8575 110.7366 110.6819 108.5966 108.6018 108.3034 120.1131 119.6933 120.193 120.2746 119.5228 120.2025 119.9845 119.9914 120.0238 122.3096 121.7494 115.9409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 6 25 17 1 -1 183.0181 -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 16 16 16 11 11 15 15 12 12 12 33 33 42 42 43 43 10 10 11 11 8 8 11 11 8 8 8 10 10 10 3 3 7 7 13 13 14 14 10 10 14 14 10 10 13 13 2 2 8 8 9 9 30 30 2 2 2 31 31 31 32 32 32 1 1 19 19 1 1 18 18 14 14 25 25 16 16 34 34 16 16 35 35 18 18 39 39 19 19 40 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 11 11 11 16 16 12 12 15 15 15 8 8 24 24 24 24 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 27 28 18 19 8 13 20 31 32 7 12 4 17 4 17 3 12 3 12 9 26 9 26 1 27 28 1 27 28 2 13 2 13 7 26 7 26 12 29 12 29 17 30 17 30 9 29 9 29 24 25 24 25 36 37 38 36 37 38 36 37 38 21 34 21 34 22 35 22 35 4 5 4 5 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 52.7835 -71.7065 174.1783 89.6882 -92.1058 179.351 -1.385 -179.5341 -58.8672 59.7627 -18.2578 161.7132 -179.8133 0.1268 -0.0213 179.9187 177.1673 -2.8029 -5.6936 174.3362 2.1389 -178.7949 -175.0439 4.0223 52.9742 175.2293 -62.2415 -129.9129 -7.6577 114.8715 0.9697 -178.3336 -179.0585 1.6382 -0.2756 -179.3435 179.6232 0.5554 -0.946 179.9055 179.1632 0.0148 -179.8123 0.2261 0.0797 -179.8818 -178.9698 0.181 0.2631 179.4139 179.9409 -0.1277 -0.0965 179.8349 179.9282 -60.1191 60.0038 60.7799 -179.2674 -59.1445 -60.8714 59.0813 179.2043 178.7334 -0.7789 0.5367 -178.9757 -178.5389 1.0793 -0.366 179.2522 0.2099 -179.7305 -179.7265 0.3331 -0.2888 179.9844 179.2202 -0.5066 -0.0526 -179.9444 -179.6714 0.4368 -0.1238 -179.9084 179.6017 -0.183 0.296 -179.9194 -179.813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74101 1.22740 0.97721 1.00796 1.06837 0.85704 1.79655 1.79636 1.80458 0.21148 0.21129 0.20962 0.67329 0.67435 0.78334 0.53109 0.48137 0.69038 1.13217 0.85954 0.93258 0.89312 0.97064 1.25220 1.26497 0.12069 0.40648 0.42702 1.13221 0.85951 0.94635 0.87756 1.14108 1.05436 1.29395 0.32347 0.26668 0.48256 1.13245 0.85924 0.97182 0.83895 1.06022 1.29216 1.05329 0.31900 0.43503 0.27116 1.15912 0.83128 0.82633 0.72956 1.09989 0.98648 1.06234 0.39556 0.22548 0.32599 1.16036 0.82965 0.94701 0.75054 0.92478 0.82490 0.98879 0.19210 0.19874 0.17385 1.17426 0.81390 0.74919 0.31633 0.86293 0.92341 0.85033 0.00269 -0.20966 0.04340 1.17430 0.81380 0.76769 0.33496 0.93328 0.78425 0.87341 0.20221 0.07044 0.14290 1.17422 0.81386 0.75115 0.38561 0.88982 0.90559 0.86264 -0.07570 -0.15471 0.04574 1.17431 0.81382 0.74844 0.57152 0.88160 0.91969 0.84468 0.19046 0.16135 0.22621 1.17419 0.81413 0.70419 0.88694 0.85510 0.94555 0.90864 0.14806 0.38655 0.20113 1.17430 0.81390 0.76909 0.26282 0.84589 0.90486 0.84070 0.04419 -0.02903 0.06569 1.17429 0.81392 0.74537 0.57263 0.88503 0.91396 0.85626 0.19756 0.14293 0.24278 1.17443 0.81375 0.76223 0.60224 0.78853 0.93905 0.86226 0.17965 0.05057 0.18978 1.17436 0.81423 0.74976 0.58052 0.71772 0.93063 0.96541 0.02000 0.11031 0.17708 1.17435 0.81394 0.74474 0.59762 0.82232 0.86086 0.93202 0.23533 0.00539 -0.01114 1.17430 0.81399 0.75748 0.37594 0.85774 0.92619 0.85762 0.08688 -0.06127 -0.00497 1.17435 0.81402 0.75434 0.49959 0.78477 0.90251 0.94765 0.18051 -0.05145 0.22438 1.17438 0.81402 0.75742 0.51365 0.78087 0.92463 0.92145 0.19556 0.14422 0.02877 1.17419 0.81431 0.72796 0.67450 0.90832 0.88729 0.93931 0.17386 0.14574 0.23881 1.17438 0.81411 0.75678 0.50836 0.77673 0.91737 0.93108 0.21791 0.12767 0.01048 1.17439 0.81412 0.75804 0.50672 0.77242 0.90104 0.94993 0.20824 -0.02132 0.15368 1.17439 0.81414 0.75729 0.51700 0.77575 0.92368 0.92411 0.22671 0.12250 -0.00277 1.17449 0.81401 0.79288 0.19980 0.79359 0.89543 0.82275 0.11338 0.14100 0.09382 1.17453 0.81353 0.77880 0.34706 0.86083 0.80727 0.90061 0.18797 0.24057 0.17371 0.51951 0.21148 0.51314 0.18044 0.51148 0.19936 0.51565 0.22791 0.50914 0.19538 0.51932 0.27088 0.52358 0.27505 0.49057 0.13394 0.51969 0.21839 0.51708 0.22135 0.51233 0.28060 0.51234 0.25899 0.51151 0.25120 0.51967 0.24092 0.51931 0.24061 0.51929 0.23961 0.49154 0.16348 0.49016 0.17056 -0.2396 2.3139 -0.8589 2.4798 -147.8058 -145.4548 -153.1202 2.2923 5.0080 -3.4672 0.9878 3.3388 -4.3266 2.2923 5.0080 -3.4672 104.5066 199.2958 33.8947 64.2799 60.1306 51.6839 -28.3876 -3.1013 -62.6517 10.8191 -6600.1937 -5139.5250 -1164.3183 -388.2632 -33.3186 384.5757 -284.1016 -56.9919 -25.2899 -1972.8058 -1282.4980 -1247.7442 -36.8261 -90.3941 -62.1408 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 0 0 336.27989999999977 AuxInfo=1/0/N:20,15,23,21,22,18,19,14,10,13,25,11,9,17,7,16,12,8,24,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,23.1/rA:43SOOO1NN1C3C3C3C3CC3C3C3CC3C3C3C3CC3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s7s9;s1s7;s2s8;s9s12;s9;s2;s1;s14;s16;s16;s15;s18;s19;s21s22;s4s5s17;s6s17;s10;s11;s11;s13;s14;s15;s15;s3;s18;s19;s20;s20;s20;s21;s22;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.531064 0.000000 3.126749 2.663603 0.000000 8.750303 7.789357 8.452519 0.000000 10.115947 7.829652 9.173197 2.322828 0.000000 9.031708 5.104370 7.163208 4.803842 3.480895 0.000000 2.923607 3.707800 2.468284 6.324596 7.462677 6.321658 0.000000 3.387984 2.388930 1.385639 7.070202 7.819038 6.023755 1.426058 0.000000 5.269264 3.770266 4.236238 4.252638 5.035864 4.042183 2.477716 2.852269 0.000000 4.070544 4.215324 3.731042 4.916079 6.152691 5.465579 1.410560 2.442417 1.423413 0.000000 1.939353 4.943316 2.963897 7.246503 8.661952 7.795729 1.507618 2.557227 3.847364 2.525010 0.000000 4.763152 1.391781 2.407743 6.634805 6.976914 4.756173 2.479171 1.435602 2.464916 2.827002 3.868351 0.000000 5.535470 2.478558 3.696828 5.316810 5.572695 3.582147 2.849870 2.458188 1.429632 2.450653 4.354765 1.404823 0.000000 6.455023 5.026223 5.687021 2.819153 3.702036 3.626668 3.770495 4.302350 1.452484 2.453671 4.972812 3.822200 2.550472 0.000000 6.960916 1.483423 4.146649 7.840528 7.439077 4.296571 4.936037 3.750775 4.312467 5.134935 6.285322 2.458128 2.882927 5.281128 0.000000 1.850938 5.648982 3.849295 8.183763 9.494670 8.553423 3.294267 3.766536 5.031841 4.029950 2.930399 4.830860 5.363448 6.051260 6.911002 0.000000 7.760977 5.567597 6.720907 2.437106 2.459257 2.629866 5.045109 5.361375 2.588251 3.798336 6.321110 4.583619 3.184613 1.384990 5.450554 7.264004 0.000000 2.821187 6.889432 5.199402 8.142472 9.664603 9.196712 4.197312 4.949991 5.651624 4.603524 3.689502 5.950338 6.245112 6.412776 8.078833 1.414143 7.620632 0.000000 2.839638 4.930336 3.629894 8.221884 9.221325 7.916879 3.557270 3.572308 4.884260 4.236289 3.732912 4.324731 4.913173 5.948047 6.065538 1.414012 7.000056 2.458687 0.000000 7.765715 2.411302 4.785730 9.349032 8.831098 5.530283 6.117236 4.789368 5.801740 6.514828 7.334513 3.718034 4.377359 6.805579 1.524864 7.802884 6.943155 9.060982 6.866787 0.000000 4.142553 7.439162 6.133015 8.123402 9.551294 9.233523 5.112755 5.775176 6.079806 5.268590 4.897607 6.539075 6.669332 6.649017 8.466753 2.443089 7.706364 1.413878 2.834060 9.459888 0.000000 4.154371 5.682067 4.879703 8.205699 9.107300 7.967492 4.605347 4.654764 5.379281 4.954329 4.931112 5.112321 5.449620 6.206579 6.582981 2.441409 7.098643 2.830707 1.414463 7.395064 2.449489 0.000000 4.670870 6.910831 6.000980 8.154045 9.272478 8.643040 5.285561 5.651506 5.954642 5.425052 5.416634 6.174788 6.310939 6.549780 7.792749 2.820275 7.452228 2.451030 2.452842 8.705967 1.414718 1.413930 0.000000 8.845562 7.083690 8.118258 1.268972 1.382148 3.576678 6.237941 6.740230 3.896093 4.883377 7.365203 6.067640 4.679606 2.476289 6.938832 8.272331 1.517454 8.415097 8.116540 8.414487 8.388852 8.093515 8.228165 0.000000 8.343415 5.122664 6.806091 3.693045 2.793175 1.201504 5.593233 5.545480 3.169346 4.567741 7.010756 4.456224 3.110167 2.495877 4.646259 7.854995 1.429297 8.388344 7.368809 6.046328 8.448878 7.444551 7.993981 2.526278 0.000000 4.308546 5.311625 4.627044 4.550174 6.153820 6.075901 2.167440 3.435157 2.176935 1.096503 2.717197 3.923483 3.442896 2.637245 6.207733 4.225091 4.015009 4.477328 4.691480 7.604901 5.128765 5.318236 5.515132 4.800858 5.049071 0.000000 2.494289 5.837803 4.039638 6.841693 8.494723 8.082818 2.164836 3.469004 4.041891 2.619451 1.100012 4.643888 4.858091 4.906868 7.099918 3.175182 6.291032 3.503323 4.186752 8.247721 4.679934 5.210413 5.416447 7.144691 7.175936 2.344085 0.000000 2.411060 5.166481 3.040929 7.895493 9.271533 8.298238 2.180956 2.912163 4.468372 3.240290 1.105645 4.231505 4.846260 5.616346 6.535825 3.835623 6.932326 4.638457 4.621559 7.480846 5.916314 5.903922 6.455697 7.995264 7.563251 3.459389 1.796333 0.000000 6.587748 2.742381 4.566495 5.300754 5.093517 2.598433 3.940445 3.445205 2.186138 3.441645 5.444983 2.160833 1.090581 2.803868 2.540698 6.319705 2.931183 7.177088 5.731730 4.056476 7.472305 6.105451 6.979774 4.438879 2.389290 4.347192 5.927944 5.911112 0.000000 6.480519 5.930452 6.214173 2.319750 3.887186 4.598177 4.010552 4.846623 2.174544 2.600245 4.951727 4.639298 3.498381 1.101214 6.316046 6.067294 2.071108 6.210231 6.180337 7.835930 6.444067 6.418178 6.544295 2.515337 3.416491 2.302985 4.643036 5.626258 3.883093 0.000000 7.431906 2.124398 4.639113 7.440061 6.933133 3.791585 5.108789 4.073431 4.186886 5.134806 6.488842 2.736281 2.825446 5.003946 1.108635 7.499917 5.049971 8.616647 6.793338 2.190397 9.056625 7.352430 8.481323 6.497570 4.182145 6.161111 7.237521 6.656889 2.309238 6.055136 0.000000 7.166106 2.125038 4.642046 7.410783 6.896083 3.745610 5.128807 4.084708 4.179327 5.139166 6.544175 2.743297 2.820507 4.984454 1.108861 6.826676 5.019580 7.892093 5.864972 2.190737 8.099823 6.151739 7.306989 6.464893 4.143340 6.165840 7.267479 6.962633 2.286766 6.037436 1.800382 0.000000 2.218307 3.640139 1.011043 8.791252 9.718580 7.950844 2.537591 1.974501 4.702981 3.920905 2.513059 3.245501 4.412420 6.118821 5.120421 3.203111 7.262333 4.547049 3.251116 5.743260 5.605939 4.621379 5.637080 8.585964 7.497565 4.647831 3.582166 2.602006 5.361568 6.497647 5.629178 5.539386 0.000000 2.933612 7.590813 5.702876 8.392004 10.099404 9.858623 4.532318 5.467024 6.122734 4.925109 3.709785 6.580647 6.852705 6.823779 8.835068 2.177901 8.093964 1.095038 3.447415 9.847622 2.184788 3.925652 3.446712 8.796724 8.977842 4.608752 3.291469 4.541530 7.835404 6.480714 9.294274 8.721773 4.964136 0.000000 2.974014 4.082179 2.837475 8.523511 9.332096 7.640177 3.432781 3.023522 4.813211 4.302904 3.791567 3.709524 4.544389 6.030138 5.260251 2.183079 7.028551 3.450851 1.095039 5.928484 3.929078 2.181825 3.445673 8.280838 7.219061 4.971309 4.491065 4.517756 5.325033 6.426988 6.055233 5.167719 2.610976 4.350874 0.000000 8.817835 3.384261 5.865759 9.643305 8.859498 5.425443 7.044332 5.771402 6.433766 7.300811 8.324946 4.586571 5.009197 7.274137 2.165884 8.770567 7.207280 9.986480 7.785222 1.105034 10.300357 8.194086 9.477094 8.612806 6.138616 8.372218 9.197869 8.492533 4.470496 8.346532 2.534500 2.535408 6.828779 10.799049 6.884585 0.000000 7.544855 2.662866 4.699034 9.845106 9.420623 6.185790 6.254522 4.889158 6.180300 6.772617 7.387774 3.989317 4.797291 7.253982 2.175625 7.471255 7.476603 8.746532 6.424573 1.103146 9.085720 6.889338 8.248931 8.954763 6.648382 7.860785 8.330463 7.598686 4.597494 8.248521 3.106687 2.536365 5.566907 9.590834 5.446530 1.793189 0.000000 7.794527 2.661063 4.694629 9.865978 9.446902 6.213150 6.236660 4.878259 6.184080 6.767855 7.337514 3.983135 4.798965 7.266133 2.174895 8.085580 7.495970 9.399763 7.275209 1.103093 9.941253 7.971814 9.297237 8.977324 6.671791 7.855611 8.302893 7.319838 4.607706 8.260153 2.535587 3.106465 5.654144 10.109314 6.288262 1.793204 1.788311 0.000000 4.996650 8.465364 7.166854 8.350938 9.899924 9.917641 5.972315 6.754790 6.809566 5.989839 5.672310 7.509014 7.528710 7.209288 9.461084 3.435244 8.232087 2.175603 3.929428 10.497045 1.095376 3.443257 2.181732 8.745527 9.075021 5.682583 5.281765 6.676446 8.310660 6.867524 10.011623 9.056172 6.617008 2.513538 5.024437 11.314699 10.140634 10.995387 0.000000 5.013692 5.539938 5.180420 8.489313 9.123129 7.722053 5.185377 4.985159 5.663681 5.490195 5.722131 5.180175 5.513120 6.467506 6.255439 3.432840 7.192874 3.925978 2.174204 6.953481 3.443360 1.095277 2.181043 8.232968 7.345416 5.981289 6.098863 6.655569 6.005601 6.821113 7.108388 5.716249 5.088463 5.020903 2.505842 7.668600 6.363723 7.629913 4.350555 0.000000 5.766349 7.628725 6.966381 8.400921 9.414430 8.920462 6.233618 6.566538 6.608793 6.231971 6.456600 6.939390 6.957337 7.044018 8.369133 3.915790 7.803062 3.443106 3.444674 9.266322 2.179684 2.179322 1.095515 8.467251 8.308690 6.291287 6.411269 7.512424 7.510353 7.031607 9.072088 7.765837 6.664997 4.352389 4.349897 9.954961 8.779239 9.944838 2.513215 2.513071 0.000000 10.371601 7.532743 9.142083 3.245861 1.019803 2.775334 7.660939 7.832653 5.185364 6.439360 8.961044 6.838022 5.459009 4.012833 6.964127 9.757837 2.641386 10.046360 9.356650 8.277670 9.932301 9.239830 9.531919 2.112399 2.412779 6.604480 8.912985 9.545142 4.802029 4.441430 6.432159 6.393687 9.770855 10.558615 9.365186 8.200088 8.898145 8.925102 10.360127 9.148170 9.666248 0.000000 10.896580 8.837164 10.108062 2.544328 1.018739 4.448880 8.299193 8.741795 5.921995 6.949605 9.427570 7.954028 6.549439 4.530566 8.457416 10.244034 3.390727 10.309909 10.027447 9.844641 10.144565 9.861556 9.918132 2.066304 3.811239 6.833132 9.173903 10.044158 6.105207 4.531197 7.942234 7.905137 10.616457 10.694499 10.202820 9.853807 10.432393 10.459650 10.402847 9.904294 10.004416 1.761689 0.000000 0.2302699 0.1254325 0.0987235 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= 285 285 285 285 285 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 15146 LenP2D= 46158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.05D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 282 283 283 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1466.07876789858 -1466.03238128922 0.046386609361 -1466.37577381382 -0.343392524597 -1466.16492399747 0.210849816347 -1466.48892762198 -0.324003624512 -1466.52468731466 -0.035759692677 -1466.52840276818 -0.003715453524 -1466.52982328760 -0.001420519420 -1466.52991409466 -0.000090807061 -1466.52992252260 -0.000008427939 -1466.52993827525 -0.000015752642 -1466.52993831060 -0.000000035349 -1466.52993881774 -0.000000507142 -1466.52993894817 -0.000000130431 -1466.52993900001 -0.000000051841 -1466.52993900322 -0.000000003211 -1466.52993900355 -0.000000000331 -1466.52993900367 -0.000000000121 -1466.52993900356 0.000000000109 -1466.52993900 19 1.461972401385e+03 -7.897510395871e+03 2.739098270928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401395. IVT= 282060 IEndB= 282060 NGot= 2818572288 MDV= 1878006934 LenX= 1878006934 LenY= 1877920057 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.42591470e-02 9.10367275e-01 -3.37903597e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 8 8 8 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 1 -0.020473460 -0.039717458 0.004351466 -0.009333780 -0.032378287 0.010777752 0.019860799 -0.024253684 0.003006211 -0.030336064 0.008972783 0.039392883 0.006734950 0.007107097 -0.007318192 0.049056316 -0.014971270 -0.063552526 -0.009881984 0.008108987 -0.009635047 -0.006903297 0.002739491 0.002697834 0.004649487 0.000621309 -0.004708368 -0.001205887 0.006048267 -0.004180064 0.019646102 0.017401289 -0.018966701 0.002474480 0.013346416 0.002851779 0.001733636 0.005226447 0.003161116 -0.005599297 -0.000929902 0.005581368 0.025065403 0.004324427 -0.002374674 0.003451202 -0.001630768 -0.002591633 -0.002190218 -0.000148924 0.005234126 -0.004135670 0.007249303 -0.011547758 0.001327008 -0.008639954 0.012482360 -0.002009898 -0.007150647 0.002471882 -0.002241753 0.008402271 -0.006733713 -0.003135756 0.001920077 0.010113666 -0.004262767 0.011826328 0.007041993 0.026121600 0.001283241 -0.033280993 -0.044462287 0.014673812 0.057155391 -0.004547108 0.001504898 -0.001978309 -0.001730185 0.004183084 -0.001790775 -0.002507594 -0.008956220 -0.001338870 0.003856157 0.000403797 0.002880631 -0.002682887 0.013348845 0.005064378 -0.001572052 0.005341694 -0.006207223 0.004902537 0.008051884 0.004698034 -0.014142906 -0.009518666 -0.004020752 0.000633550 -0.003067579 -0.006078641 0.003116421 -0.005449500 0.000564617 0.006991050 0.002251492 -0.000916674 0.000720688 -0.001892267 0.006024580 -0.001541287 -0.002963780 -0.004922636 -0.001725454 0.004818781 -0.004042605 -0.000294676 -0.000072682 0.006384018 -0.001930889 0.005576365 0.002759402 0.002281280 -0.005649058 -0.003717511 -0.003775509 0.002658262 0.005208176 0.063552526 0.014085511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1466.58725425666 -1466.58726819853 -0.000013941864 -1466.58726811482 0.000000083706 -1466.58726826497 -0.000000150145 -1466.58726828492 -0.000000019950 -1466.58726828966 -0.000000004747 -1466.58726828996 -0.000000000297 -1466.58726828997 -0.000000000010 -1466.58726828989 0.000000000077 -1466.58726829 9 1.460199395916e+03 -7.783838556274e+03 2.683148526700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401395. IVT= 282060 IEndB= 282060 NGot= 2818572288 MDV= 1878006934 LenX= 1878006934 LenY= 1877920057 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= 43365 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 V V V V V V V -88.109321 -18.798821 -18.797205 -18.738431 -14.028322 -14.025236 -10.017446 -9.987961 -9.978906 -9.961307 -9.958396 -9.955875 -9.953710 -9.951666 -9.941091 -9.939423 -9.935245 -9.927852 -9.926560 -9.925765 -9.925201 -9.924677 -9.924094 -9.919870 -9.893217 -7.710169 -5.733178 -5.728486 -5.719802 -0.988930 -0.969213 -0.951808 -0.850223 -0.833049 -0.804521 -0.798657 -0.759997 -0.744603 -0.716692 -0.706602 -0.693859 -0.679741 -0.669610 -0.624313 -0.613204 -0.584678 -0.564490 -0.559309 -0.554369 -0.544277 -0.541837 -0.510982 -0.502878 -0.490784 -0.474780 -0.464298 -0.456706 -0.433389 -0.425202 -0.421748 -0.417725 -0.411238 -0.401977 -0.396919 -0.391911 -0.385111 -0.383432 -0.375287 -0.370408 -0.360132 -0.354351 -0.349574 -0.346885 -0.341761 -0.335040 -0.333803 -0.328533 -0.322686 -0.320600 -0.314891 -0.310434 -0.304178 -0.300346 -0.288485 -0.285676 -0.256047 -0.244333 -0.242432 -0.234449 -0.228785 -0.219979 -0.214205 -0.194660 -0.111951 -0.070118 -0.056551 -0.049396 -0.032160 -0.024773 -0.022669 -0.001582 0.008136 0.032414 0.053217 0.066520 0.076953 0.081815 0.083949 0.087330 0.089788 0.103397 0.103536 0.105995 0.111649 0.119519 0.126122 0.131358 0.136216 0.138449 0.141055 0.146804 0.151063 0.161883 0.163167 0.172549 0.175526 0.184394 0.186226 0.190672 0.197440 0.204666 0.205431 0.214180 0.222031 0.229439 0.236105 0.244157 0.245255 0.248595 0.254009 0.259535 0.261948 0.263732 0.270684 0.280605 0.283652 0.287741 0.295215 0.298305 0.300602 0.304546 0.315049 0.317833 0.323215 0.326656 0.329459 0.335421 0.342231 0.345483 0.351277 0.356724 0.361075 0.365764 0.370629 0.374187 0.377541 0.386739 0.393001 0.396938 0.400252 0.406193 0.408884 0.410807 0.416645 0.422949 0.427768 0.436472 0.439750 0.440170 0.447670 0.451936 0.455895 0.474604 0.481924 0.488973 0.499746 0.513728 0.519158 0.526554 0.532626 0.536955 0.546022 0.551835 0.563316 0.570665 0.576379 0.587778 0.593543 0.604336 0.615766 0.616781 0.623806 0.633619 0.648652 0.659009 0.665325 0.671521 0.704530 0.714331 0.739164 0.747398 0.753836 0.761760 0.780152 0.785407 0.796107 0.807086 0.827183 0.836734 0.843166 0.844709 0.867569 0.869921 0.884408 0.901424 0.909895 0.931506 0.931628 0.945695 0.961478 0.967727 0.975889 0.982589 1.008416 1.033414 1.045809 1.051694 1.071407 1.072560 1.076677 1.080423 1.084591 1.089342 1.102618 1.104867 1.142972 1.159793 1.161250 1.173567 1.175771 1.203019 1.219371 1.265163 1.284619 1.296878 1.324353 1.332376 1.350154 1.373946 1.412542 1.444798 1.479101 1.693156 1.757117 1.806457 5.133152 5.184806 5.214723 7.527920 22.252171 22.286190 22.452828 22.500069 22.514360 22.520578 22.534477 22.566925 22.579655 22.614419 22.626510 22.628802 22.644845 22.655910 22.687175 22.720854 22.754599 22.760212 22.793176 31.449878 31.493371 41.537364 41.553770 41.563457 191.789640 121.095983 29.115826 29.115825 29.117774 22.045734 22.047884 15.957971 15.954753 15.954652 15.946890 15.959335 15.956621 15.956096 15.954038 15.953274 15.954205 15.953826 15.955196 15.954974 15.953361 15.956138 15.956149 15.956002 15.952141 15.956247 18.393147 17.453902 17.461269 17.471863 2.488840 2.605807 2.472448 2.167076 2.173047 1.568373 1.536888 1.647787 1.701446 1.670922 1.686809 1.614383 1.658454 1.738962 1.717758 1.764021 1.560726 1.469317 1.751263 1.645121 1.593361 1.552478 1.392795 1.576904 1.482922 1.187404 1.450321 1.558208 1.066670 1.429161 1.374006 1.345602 1.373511 1.283509 1.318469 1.228207 1.335477 1.334433 1.604377 1.410104 1.508342 1.768690 1.290544 1.537578 1.576935 1.429914 1.305605 1.451773 1.393643 1.412546 1.872201 1.734874 1.676262 1.725852 1.607673 2.195449 1.437102 1.146276 1.288976 1.981615 1.969646 1.603863 2.359899 1.825998 1.618809 1.600366 1.390355 1.598460 1.888349 1.775413 2.080461 2.037022 2.063136 1.956466 1.441147 1.856155 1.693095 1.416293 1.203840 1.769175 1.509638 1.606578 1.450045 1.351764 1.398277 1.182467 1.235861 1.480956 1.431862 1.764701 1.322044 1.397492 1.421033 1.244178 1.391122 1.518909 1.755470 1.080218 1.649412 1.428176 1.191230 1.703331 1.346209 1.866026 1.397658 1.791437 1.589891 1.310380 1.353015 1.406785 1.260532 1.237605 1.465045 1.315694 1.420094 1.355427 1.392179 1.508281 1.502971 1.559213 1.398779 1.531307 1.345862 1.656507 1.550658 1.998872 1.709500 1.688367 1.652950 1.756523 1.893774 1.686042 1.712742 1.900831 2.059433 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74106 1.22731 0.97861 1.00678 1.06747 0.90187 1.80196 1.79771 1.79511 0.21080 0.21135 0.21129 0.73781 0.68540 0.65872 0.74087 0.61790 0.46948 1.13235 0.85930 0.94784 0.90946 1.07341 1.15682 1.19403 0.24741 0.35096 0.36464 1.13231 0.85940 0.94963 0.90094 1.12960 1.04696 1.27640 0.29460 0.28815 0.48508 1.13252 0.85920 0.97247 0.85885 1.07440 1.25382 1.04952 0.31306 0.41825 0.34613 1.15912 0.83129 0.82507 0.73336 1.03512 0.98904 1.11877 0.28600 0.23050 0.42998 1.16041 0.82965 0.94671 0.77828 0.97101 0.83222 0.90804 0.19271 0.21196 0.21861 1.17430 0.81395 0.74576 0.36817 0.85460 0.91618 0.84205 -0.06397 -0.19671 0.08193 1.17441 0.81378 0.76621 0.41410 0.90247 0.77707 0.85630 0.12765 0.04653 0.16743 1.17430 0.81388 0.75123 0.41157 0.88178 0.90354 0.83818 -0.19194 -0.17503 0.02019 1.17438 0.81388 0.75015 0.60543 0.87680 0.92002 0.81322 0.24663 0.21725 0.25679 1.17434 0.81411 0.71049 0.86965 0.85178 0.90346 0.88141 0.16338 0.30229 0.19162 1.17437 0.81386 0.76889 0.31145 0.85071 0.88568 0.81931 0.00429 0.01946 0.11352 1.17427 0.81386 0.74187 0.61080 0.90472 0.90090 0.84029 0.19120 0.07173 0.23092 1.17444 0.81377 0.75857 0.63592 0.87524 0.93340 0.77385 0.15388 0.03169 0.19808 1.17443 0.81418 0.74860 0.61574 0.76325 0.92432 0.89140 0.07285 0.10600 0.13483 1.17445 0.81402 0.74369 0.59183 0.88197 0.83106 0.84965 0.10331 0.11471 0.03659 1.17425 0.81398 0.74359 0.43719 0.87490 0.89860 0.86752 -0.03149 -0.05457 0.12462 1.17443 0.81407 0.75735 0.52805 0.85405 0.82107 0.92707 0.12080 0.09661 0.15095 1.17442 0.81404 0.75864 0.53168 0.86875 0.84277 0.89049 0.19404 0.21504 -0.06737 1.17421 0.81432 0.72492 0.69318 0.91725 0.87992 0.92397 0.19644 0.14759 0.21274 1.17443 0.81416 0.75804 0.51591 0.86942 0.83622 0.89538 0.18198 0.19142 -0.02904 1.17443 0.81415 0.75786 0.52046 0.85761 0.82418 0.91991 0.10946 0.10884 0.13255 1.17443 0.81417 0.75796 0.53213 0.84877 0.83023 0.91923 0.08329 0.16293 0.10233 1.17456 0.81401 0.79057 0.22352 0.81254 0.89219 0.77281 0.07951 0.14302 0.13146 1.17460 0.81346 0.78470 0.38316 0.88952 0.79400 0.84146 0.17633 0.26364 0.19383 0.51468 0.24143 0.51117 0.20566 0.50533 0.19582 0.51360 0.20863 0.50518 0.21689 0.51397 0.26618 0.51415 0.26830 0.45950 0.19693 0.51358 0.23172 0.51305 0.22347 0.50711 0.28161 0.50842 0.26033 0.50819 0.25747 0.51480 0.25052 0.51472 0.24867 0.51493 0.24963 0.48782 0.16182 0.48757 0.17362 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 42 43 S O O O 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 H 0.138512 -0.236231 -0.363086 -0.278223 -0.638238 -0.049607 0.463724 -0.045942 0.572291 -0.674547 -0.862546 0.238447 -0.480544 -0.348837 -0.245598 -0.141275 0.151412 -0.244447 -0.222511 -0.684547 -0.207929 -0.219446 -0.225476 0.165826 -0.314725 0.243894 0.283163 0.298848 0.277773 0.277936 0.219854 0.217551 0.343566 0.254703 0.263477 0.211283 0.231245 0.234338 0.234685 0.236613 0.235449 0.350361 0.338808 0.00000 -5.70444268e-01 8.73543059e-04 4.12923282e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4499 0.0022 1.0495 1.7899 -142.7489 -162.0019 -145.9211 1.0842 1.8131 5.5735 7.4750 -11.7779 4.3029 1.0842 1.8131 5.5735 -26.5707 133.4962 81.6906 100.6447 69.6892 29.9823 -27.6104 -10.8540 82.2679 -11.2849 -7086.1650 -5855.9689 -1615.0187 -1402.8229 -213.2782 -536.0167 346.5156 -173.3205 102.6166 -1936.5816 -1474.1342 -1391.7888 -16.6774 20.4552 -457.9032 0 -1466.5872683 4.936E-9 2.018E-5 5.5575081,-8.7566037,3.1990956,0.8061023,1.3479784,4.1437457 C01 [X(C19H18N2O3S1)] -0.5704443 0.0008735 0.4129233 @ -0.000028842 -0.000025800 0.000052749 -0.000014816 0.000046937 0.000007756 -0.000001251 0.000030739 -0.000001453 -0.000002864 0.000001824 0.000045528 -0.000020200 0.000001109 0.000020954 -0.000040714 0.000007681 -0.000010198 -0.000007788 -0.000011961 0.000007842 0.000001867 -0.000019219 0.000002275 -0.000011721 0.000053243 -0.000007223 -0.000013274 -0.000019478 0.000002561 0.000075458 0.000053529 -0.000031815 0.000033119 -0.000003484 0.000015650 0.000002847 -0.000040048 -0.000011211 -0.000000545 -0.000032086 0.000017358 -0.000014982 -0.000015272 -0.000017285 0.000007451 -0.000016252 0.000001150 -0.000004140 0.000004931 0.000058671 0.000000732 0.000005126 -0.000009850 -0.000006241 -0.000002888 -0.000021277 0.000003446 0.000008195 0.000003592 -0.000000366 0.000005251 -0.000002749 -0.000008018 -0.000004688 -0.000000873 -0.000002180 -0.000000679 -0.000008203 0.000026315 -0.000002806 -0.000108001 0.000028880 -0.000023684 -0.000009756 0.000007612 0.000001004 -0.000001747 -0.000001688 -0.000013259 -0.000003033 -0.000006910 0.000001138 0.000006848 0.000003760 0.000021780 0.000013761 0.000005389 -0.000002913 -0.000016996 -0.000001630 -0.000001784 0.000011952 -0.000003860 -0.000008505 -0.000003636 -0.000000574 -0.000015925 0.000000824 0.000003345 -0.000003798 0.000003355 0.000002678 0.000007636 -0.000004868 -0.000002942 0.000000536 0.000005525 0.000000728 0.000007986 -0.000003309 0.000000829 0.000004924 0.000012878 0.000000847 -0.000006624 -0.000002775 -0.000003635 0.000003178 -0.000005576 0.000000051 -0.000000258 -0.000008109 -0.000006644 0.000004707 0.000000237 0.000000470 -0.000000046 -0.000001523 336.27989999999977 AuxInfo=1/0/N:20,15,23,21,22,18,19,14,10,13,25,11,9,17,7,16,12,8,24,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,23.1/rA:43SOOO1NN1C3C3C3C3CC3C3C3CC3C3C3C3CC3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s7s9;s1s7;s2s8;s9s12;s9;s2;s1;s14;s16;s16;s15;s18;s19;s21s22;s4s5s17;s6s17;s10;s11;s11;s13;s14;s15;s15;s3;s18;s19;s20;s20;s20;s21;s22;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000005276 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.27989999999977 0 1 AuxInfo=1/0/N:20,15,23,21,22,18,19,14,10,13,25,11,9,17,7,16,12,8,24,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,23.1/rA:43SOOO1NN1C3C3C3C3CC3C3C3CC3C3C3C3CC3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s7s9;s1s7;s2s8;s9s12;s9;s2;s1;s14;s16;s16;s15;s18;s19;s21s22;s4s5s17;s6s17;s10;s11;s11;s13;s14;s15;s15;s3;s18;s19;s20;s20;s20;s21;s22;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2282.inp" -scrdir="/scratch/" chk=000005276-Freq.chk nprocshared=8 mem=21GB #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 000005276 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 32 16 16 16 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 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 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 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 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| 0.000277 0.000059 0.095578 0.026425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.557437e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2173.9034197303 294 684 294 93 93 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 43 43 43 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 0 0 336.27989999999977 AuxInfo=1/0/N:20,15,23,21,22,18,19,14,10,13,25,11,9,17,7,16,12,8,24,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,23.1/rA:43SOOO1NN1C3C3C3C3CC3C3C3CC3C3C3C3CC3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s7s9;s1s7;s2s8;s9s12;s9;s2;s1;s14;s16;s16;s15;s18;s19;s21s22;s4s5s17;s6s17;s10;s11;s11;s13;s14;s15;s15;s3;s18;s19;s20;s20;s20;s21;s22;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.531064 0.000000 3.126749 2.663603 0.000000 8.750303 7.789357 8.452518 0.000000 10.115947 7.829652 9.173197 2.322828 0.000000 9.031708 5.104370 7.163207 4.803841 3.480894 0.000000 2.923607 3.707800 2.468285 6.324596 7.462677 6.321658 0.000000 3.387984 2.388930 1.385639 7.070202 7.819038 6.023755 1.426058 0.000000 5.269264 3.770266 4.236237 4.252638 5.035864 4.042182 2.477716 2.852269 0.000000 4.070544 4.215323 3.731041 4.916079 6.152691 5.465579 1.410560 2.442417 1.423413 0.000000 1.939353 4.943316 2.963897 7.246503 8.661952 7.795729 1.507618 2.557227 3.847364 2.525010 0.000000 4.763152 1.391780 2.407742 6.634805 6.976915 4.756173 2.479172 1.435602 2.464916 2.827002 3.868352 0.000000 5.535470 2.478557 3.696828 5.316810 5.572695 3.582147 2.849870 2.458188 1.429632 2.450653 4.354764 1.404823 0.000000 6.455023 5.026222 5.687021 2.819154 3.702036 3.626667 3.770495 4.302349 1.452483 2.453671 4.972811 3.822200 2.550471 0.000000 6.960915 1.483423 4.146649 7.840528 7.439077 4.296572 4.936037 3.750774 4.312467 5.134934 6.285322 2.458127 2.882927 5.281128 0.000000 1.850938 5.648982 3.849294 8.183763 9.494670 8.553422 3.294266 3.766537 5.031841 4.029950 2.930399 4.830859 5.363448 6.051260 6.911001 0.000000 7.760978 5.567597 6.720908 2.437106 2.459256 2.629865 5.045109 5.361375 2.588251 3.798336 6.321110 4.583620 3.184613 1.384990 5.450555 7.264004 0.000000 2.821187 6.889431 5.199402 8.142472 9.664602 9.196711 4.197312 4.949991 5.651623 4.603524 3.689501 5.950338 6.245112 6.412776 8.078832 1.414143 7.620632 0.000000 2.839638 4.930336 3.629894 8.221884 9.221325 7.916879 3.557270 3.572309 4.884260 4.236289 3.732911 4.324732 4.913173 5.948047 6.065538 1.414011 7.000056 2.458687 0.000000 7.765715 2.411303 4.785731 9.349032 8.831099 5.530283 6.117236 4.789368 5.801741 6.514828 7.334513 3.718034 4.377359 6.805579 1.524864 7.802884 6.943156 9.060982 6.866788 0.000000 4.142553 7.439163 6.133014 8.123402 9.551294 9.233523 5.112755 5.775177 6.079805 5.268591 4.897607 6.539075 6.669332 6.649017 8.466753 2.443089 7.706364 1.413878 2.834059 9.459888 0.000000 4.154372 5.682068 4.879703 8.205699 9.107300 7.967492 4.605347 4.654765 5.379281 4.954329 4.931112 5.112322 5.449621 6.206580 6.582981 2.441409 7.098643 2.830707 1.414463 7.395064 2.449489 0.000000 4.670870 6.910831 6.000979 8.154045 9.272478 8.643040 5.285561 5.651506 5.954642 5.425052 5.416633 6.174788 6.310939 6.549780 7.792749 2.820275 7.452228 2.451031 2.452841 8.705967 1.414718 1.413929 0.000000 8.845562 7.083690 8.118258 1.268972 1.382148 3.576678 6.237941 6.740230 3.896093 4.883378 7.365203 6.067640 4.679606 2.476290 6.938833 8.272332 1.517454 8.415097 8.116541 8.414488 8.388852 8.093516 8.228166 0.000000 8.343415 5.122663 6.806091 3.693045 2.793175 1.201504 5.593232 5.545480 3.169346 4.567740 7.010755 4.456224 3.110167 2.495877 4.646260 7.854995 1.429297 8.388343 7.368810 6.046329 8.448879 7.444551 7.993981 2.526278 0.000000 4.308546 5.311625 4.627044 4.550174 6.153820 6.075900 2.167440 3.435158 2.176935 1.096503 2.717197 3.923484 3.442896 2.637245 6.207733 4.225092 4.015009 4.477328 4.691480 7.604901 5.128765 5.318237 5.515133 4.800858 5.049071 0.000000 2.494289 5.837803 4.039638 6.841693 8.494723 8.082818 2.164835 3.469003 4.041891 2.619451 1.100012 4.643888 4.858091 4.906868 7.099918 3.175183 6.291032 3.503323 4.186752 8.247721 4.679934 5.210413 5.416447 7.144691 7.175936 2.344085 0.000000 2.411061 5.166481 3.040929 7.895492 9.271532 8.298237 2.180956 2.912163 4.468372 3.240290 1.105645 4.231505 4.846260 5.616346 6.535825 3.835623 6.932326 4.638456 4.621559 7.480846 5.916314 5.903923 6.455697 7.995264 7.563250 3.459389 1.796332 0.000000 6.587748 2.742381 4.566494 5.300754 5.093516 2.598433 3.940445 3.445204 2.186138 3.441644 5.444983 2.160833 1.090581 2.803867 2.540698 6.319704 2.931183 7.177088 5.731731 4.056477 7.472305 6.105452 6.979774 4.438879 2.389289 4.347191 5.927944 5.911112 0.000000 6.480519 5.930452 6.214173 2.319750 3.887185 4.598176 4.010552 4.846624 2.174544 2.600246 4.951727 4.639299 3.498381 1.101214 6.316046 6.067295 2.071108 6.210231 6.180338 7.835931 6.444068 6.418179 6.544295 2.515337 3.416491 2.302985 4.643036 5.626258 3.883093 0.000000 7.431906 2.124398 4.639113 7.440061 6.933134 3.791585 5.108789 4.073431 4.186887 5.134806 6.488842 2.736281 2.825446 5.003946 1.108635 7.499917 5.049971 8.616648 6.793338 2.190397 9.056626 7.352430 8.481323 6.497570 4.182146 6.161112 7.237521 6.656890 2.309239 6.055137 0.000000 7.166105 2.125038 4.642046 7.410783 6.896083 3.745610 5.128807 4.084708 4.179326 5.139166 6.544174 2.743296 2.820507 4.984454 1.108862 6.826676 5.019581 7.892092 5.864972 2.190737 8.099823 6.151739 7.306989 6.464894 4.143341 6.165840 7.267479 6.962633 2.286767 6.037436 1.800382 0.000000 2.218306 3.640139 1.011043 8.791251 9.718580 7.950843 2.537591 1.974500 4.702980 3.920905 2.513059 3.245501 4.412420 6.118820 5.120420 3.203111 7.262333 4.547048 3.251117 5.743260 5.605940 4.621380 5.637080 8.585964 7.497564 4.647830 3.582166 2.602006 5.361568 6.497647 5.629178 5.539386 0.000000 2.933612 7.590813 5.702876 8.392003 10.099403 9.858622 4.532318 5.467025 6.122734 4.925108 3.709785 6.580647 6.852705 6.823779 8.835068 2.177901 8.093964 1.095038 3.447415 9.847622 2.184788 3.925652 3.446712 8.796724 8.977841 4.608752 3.291469 4.541530 7.835403 6.480714 9.294274 8.721772 4.964135 0.000000 2.974014 4.082179 2.837475 8.523511 9.332097 7.640178 3.432781 3.023523 4.813211 4.302905 3.791567 3.709524 4.544389 6.030138 5.260251 2.183078 7.028551 3.450850 1.095039 5.928485 3.929077 2.181826 3.445673 8.280839 7.219062 4.971309 4.491065 4.517756 5.325034 6.426989 6.055234 5.167719 2.610976 4.350874 0.000000 8.817834 3.384261 5.865759 9.643305 8.859498 5.425443 7.044333 5.771401 6.433765 7.300810 8.324946 4.586571 5.009196 7.274137 2.165884 8.770567 7.207280 9.986480 7.785223 1.105034 10.300357 8.194086 9.477094 8.612806 6.138617 8.372218 9.197869 8.492533 4.470497 8.346532 2.534499 2.535408 6.828779 10.799049 6.884585 0.000000 7.544855 2.662866 4.699034 9.845106 9.420623 6.185790 6.254522 4.889158 6.180300 6.772617 7.387774 3.989317 4.797290 7.253982 2.175624 7.471254 7.476603 8.746531 6.424572 1.103146 9.085720 6.889338 8.248930 8.954763 6.648382 7.860785 8.330462 7.598686 4.597495 8.248521 3.106687 2.536364 5.566907 9.590834 5.446530 1.793189 0.000000 7.794527 2.661063 4.694629 9.865979 9.446903 6.213150 6.236660 4.878259 6.184080 6.767855 7.337514 3.983135 4.798966 7.266133 2.174895 8.085580 7.495971 9.399763 7.275210 1.103094 9.941253 7.971815 9.297238 8.977325 6.671792 7.855611 8.302893 7.319839 4.607707 8.260153 2.535587 3.106466 5.654144 10.109314 6.288263 1.793204 1.788312 0.000000 4.996651 8.465365 7.166854 8.350938 9.899924 9.917640 5.972316 6.754791 6.809566 5.989839 5.672311 7.509015 7.528711 7.209288 9.461084 3.435245 8.232087 2.175604 3.929428 10.497046 1.095377 3.443257 2.181733 8.745528 9.075021 5.682584 5.281766 6.676446 8.310660 6.867525 10.011624 9.056172 6.617009 2.513539 5.024437 11.314700 10.140634 10.995388 0.000000 5.013692 5.539938 5.180420 8.489314 9.123130 7.722053 5.185377 4.985160 5.663681 5.490195 5.722131 5.180175 5.513121 6.467507 6.255439 3.432840 7.192874 3.925978 2.174204 6.953482 3.443360 1.095277 2.181042 8.232968 7.345417 5.981290 6.098863 6.655569 6.005601 6.821114 7.108389 5.716250 5.088463 5.020903 2.505842 7.668601 6.363723 7.629913 4.350555 0.000000 5.766349 7.628726 6.966381 8.400921 9.414430 8.920462 6.233618 6.566539 6.608793 6.231971 6.456600 6.939390 6.957338 7.044018 8.369134 3.915790 7.803062 3.443106 3.444674 9.266323 2.179683 2.179322 1.095515 8.467251 8.308691 6.291287 6.411269 7.512424 7.510354 7.031608 9.072089 7.765837 6.664997 4.352388 4.349897 9.954962 8.779238 9.944839 2.513215 2.513071 0.000000 10.371601 7.532743 9.142082 3.245861 1.019803 2.775334 7.660939 7.832653 5.185364 6.439360 8.961043 6.838022 5.459009 4.012832 6.964127 9.757837 2.641386 10.046359 9.356650 8.277670 9.932301 9.239830 9.531919 2.112398 2.412779 6.604480 8.912985 9.545141 4.802028 4.441429 6.432159 6.393687 9.770854 10.558614 9.365186 8.200087 8.898145 8.925103 10.360127 9.148171 9.666248 0.000000 10.896580 8.837164 10.108062 2.544329 1.018739 4.448879 8.299193 8.741796 5.921995 6.949605 9.427570 7.954028 6.549439 4.530567 8.457416 10.244034 3.390727 10.309909 10.027448 9.844641 10.144565 9.861557 9.918132 2.066304 3.811239 6.833132 9.173904 10.044158 6.105207 4.531197 7.942234 7.905138 10.616456 10.694499 10.202821 9.853807 10.432393 10.459651 10.402847 9.904295 10.004417 1.761689 0.000000 C19H18N2O3S 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 0 0 336.27989999999977 AuxInfo=1/0/N:20,15,23,21,22,18,19,14,10,13,25,11,9,17,7,16,12,8,24,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,23.1/rA:43SOOO1NN1C3C3C3C3CC3C3C3CC3C3C3C3CC3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;;s7s9;s1s7;s2s8;s9s12;s9;s2;s1;s14;s16;s16;s15;s18;s19;s21s22;s4s5s17;s6s17;s10;s11;s11;s13;s14;s15;s15;s3;s18;s19;s20;s20;s20;s21;s22;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2302699 0.1254325 0.0987235 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= 18145 NPrTT= 92384 LenC2= 15146 LenP2D= 46158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.05D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 282 282 283 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1466.16635683729 -1466.03845360929 0.127903228005 -1466.41377139186 -0.375317782576 -1466.21783099561 0.195940396251 -1466.54883142871 -0.331000433102 -1466.58397030758 -0.035138878871 -1466.58631076927 -0.002340461683 -1466.58693456535 -0.000623796085 -1466.58712223693 -0.000187671576 -1466.58713543857 -0.000013201642 -1466.58713780954 -0.000002370969 -1466.58723309076 -0.000095281225 -1466.58723321070 -0.000000119933 -1466.58723326562 -0.000000054926 -1466.58723356042 -0.000000294799 -1466.58723358484 -0.000000024416 -1466.58723358584 -0.000000001004 -1466.58723358602 -0.000000000174 -1466.58723358598 0.000000000036 -1466.58723358605 -0.000000000070 -1466.58723359 20 1.460199639388e+03 -7.783839104543e+03 2.683148811839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401879. IVT= 282544 IEndB= 282544 NGot= 2818572288 MDV= 1878006450 LenX= 1878006450 LenY= 1877919573 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= 43365 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953132165. 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 1.29D+03 2.99D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 4.01D+02 3.67D+00. 129 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 2.80D+00 1.24D-01. 129 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 2.16D-03 3.71D-03. 103 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 3.55D-07 4.94D-05. 22 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 3.41D-11 6.81D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 6.57D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 644 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.266 18.310 279.263 -42.687 11.034 201.051 697.012 71.715 591.913 -159.854 47.252 398.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3808.200S 2017-04-14T05:59:44.000+02:00 -88.10932 -18.79882 -18.79721 -18.73843 -14.02833 -14.02523 -10.01745 -9.98796 -9.97890 -9.96130 -9.95840 -9.95588 -9.95371 -9.95166 -9.94109 -9.93942 -9.93524 -9.92784 -9.92655 -9.92576 -9.92519 -9.92467 -9.92409 -9.91987 -9.89321 -7.71017 -5.73318 -5.72849 -5.71980 -0.98893 -0.96921 -0.95181 -0.85022 -0.83305 -0.80452 -0.79865 -0.76000 -0.74460 -0.71669 -0.70660 -0.69386 -0.67974 -0.66961 -0.62431 -0.61320 -0.58468 -0.56449 -0.55931 -0.55437 -0.54427 -0.54184 -0.51098 -0.50288 -0.49078 -0.47478 -0.46430 -0.45671 -0.43339 -0.42520 -0.42174 -0.41772 -0.41124 -0.40198 -0.39692 -0.39191 -0.38511 -0.38343 -0.37529 -0.37041 -0.36013 -0.35435 -0.34957 -0.34688 -0.34176 -0.33504 -0.33380 -0.32853 -0.32268 -0.32060 -0.31489 -0.31043 -0.30418 -0.30034 -0.28848 -0.28567 -0.25605 -0.24433 -0.24243 -0.23445 -0.22879 -0.21998 -0.21420 -0.19466 -0.11195 -0.07011 -0.05655 -0.04939 -0.03216 -0.02477 -0.02267 -0.00158 0.00813 0.03242 0.05322 0.06652 0.07695 0.08182 0.08395 0.08733 0.08979 0.10340 0.10354 0.10600 0.11165 0.11953 0.12613 0.13136 0.13622 0.13845 0.14106 0.14680 0.15106 0.16189 0.16317 0.17256 0.17553 0.18440 0.18623 0.19068 0.19747 0.20467 0.20546 0.21419 0.22206 0.22945 0.23612 0.24417 0.24527 0.24864 0.25404 0.25952 0.26196 0.26376 0.27069 0.28065 0.28366 0.28776 0.29524 0.29832 0.30060 0.30454 0.31508 0.31784 0.32320 0.32666 0.32948 0.33541 0.34225 0.34549 0.35128 0.35672 0.36107 0.36579 0.37064 0.37420 0.37753 0.38676 0.39302 0.39694 0.40026 0.40622 0.40890 0.41085 0.41665 0.42292 0.42780 0.43646 0.43977 0.44019 0.44769 0.45196 0.45591 0.47463 0.48194 0.48897 0.49973 0.51374 0.51916 0.52656 0.53264 0.53695 0.54603 0.55184 0.56333 0.57071 0.57637 0.58778 0.59355 0.60432 0.61577 0.61676 0.62380 0.63365 0.64865 0.65898 0.66534 0.67153 0.70449 0.71435 0.73916 0.74740 0.75385 0.76175 0.78014 0.78541 0.79610 0.80709 0.82719 0.83674 0.84317 0.84471 0.86756 0.86992 0.88443 0.90143 0.90990 0.93150 0.93162 0.94570 0.96147 0.96773 0.97590 0.98260 1.00842 1.03344 1.04581 1.05170 1.07142 1.07256 1.07667 1.08044 1.08459 1.08936 1.10261 1.10490 1.14297 1.15978 1.16127 1.17357 1.17577 1.20304 1.21935 1.26517 1.28461 1.29688 1.32436 1.33237 1.35017 1.37395 1.41253 1.44483 1.47908 1.69316 1.75712 1.80645 5.13315 5.18481 5.21474 7.52793 22.25218 22.28620 22.45283 22.50006 22.51437 22.52058 22.53449 22.56693 22.57966 22.61442 22.62652 22.62880 22.64485 22.65592 22.68718 22.72086 22.75460 22.76022 22.79318 31.44988 31.49337 41.53736 41.55377 41.56346 191.78964 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 42 43 S O O O 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 H 0.138462 -0.236308 -0.363118 -0.278226 -0.638261 -0.049631 0.463863 -0.045905 0.572297 -0.674641 -0.862617 0.238426 -0.480474 -0.348812 -0.245565 -0.141259 0.151437 -0.244532 -0.222401 -0.684481 -0.207914 -0.219523 -0.225451 0.165832 -0.314674 0.243897 0.283175 0.298869 0.277739 0.277927 0.219849 0.217538 0.343577 0.254732 0.263424 0.211261 0.231228 0.234316 0.234680 0.236643 0.235438 0.350370 0.338814 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O N N C C C C C C C C C C C C C C C C C C C 0.138462 -0.236308 -0.019541 -0.278226 0.050923 -0.049631 0.463863 -0.045905 0.572297 -0.430744 -0.280573 0.238426 -0.202735 -0.070886 0.191822 -0.141259 0.151437 0.010200 0.041023 -0.007676 0.026766 0.017120 0.009987 0.165832 -0.314674 0.00000 4.25744434e-01 -3.13119151e-01 4.65340769e-01 3.44265656e+02 1.83095168e+01 2.79263147e+02 -4.26873595e+01 1.10344826e+01 2.01051117e+02 -3.7417 -1.5373 -0.0007 0.0007 0.0011 1.1898 15.5945 18.4620 28.1844 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5059 18.4548 28.1285 34.9058 54.4882 63.2714 66.8160 79.2145 92.5491 103.6397 115.6459 134.2201 148.3057 164.7511 204.6447 211.1954 228.8393 238.7133 242.8042 266.8730 291.2686 299.2114 312.2979 339.6923 354.6105 387.6350 404.2241 408.0287 427.5142 471.7588 489.4760 497.7311 519.4997 529.9057 556.4858 558.6435 570.0561 609.3951 610.5712 612.8557 645.6075 659.2148 675.0624 681.7726 693.8556 696.4860 739.3182 753.9582 765.6449 782.3938 801.1685 825.2782 845.4167 851.3657 866.2496 882.0239 911.1682 931.0597 979.9636 985.1316 989.0273 1000.9223 1002.0969 1011.1833 1014.9641 1047.7662 1055.5990 1072.5329 1076.1866 1081.7268 1116.6032 1132.1315 1151.8451 1171.0862 1174.2222 1186.5605 1220.6146 1238.1896 1251.6871 1268.1698 1298.6765 1303.9407 1323.1325 1347.5231 1361.0798 1374.9483 1380.8502 1401.0131 1424.5840 1426.1593 1429.9512 1441.6084 1460.1039 1460.9503 1473.7076 1479.7419 1486.3275 1569.3815 1585.6473 1586.8110 1588.6408 1604.9204 1605.2150 1644.5423 2127.9595 2965.6198 2999.1128 3015.6823 3026.0013 3091.9579 3096.8065 3107.0781 3108.2491 3130.7547 3131.4514 3139.1502 3149.8259 3158.5542 3166.1788 3171.0993 3197.9909 3516.3903 3670.9961 5.5133 5.4955 8.2516 4.0588 4.7951 5.5383 5.4423 5.9191 2.8983 4.2390 2.6700 6.4948 5.9921 6.5178 4.9955 5.7479 3.1010 1.9089 2.4970 3.7631 6.4887 4.9097 5.1388 5.1152 4.7153 9.1495 3.2067 3.9367 5.4767 4.4778 3.8709 6.4882 1.8594 4.0801 2.3617 2.0116 6.0726 5.8922 5.0576 1.8184 3.7601 4.2579 4.6480 5.1636 1.2973 2.0975 7.5431 1.4779 3.1667 5.9381 5.0712 1.1327 3.4632 1.2403 1.4737 1.6177 1.7880 1.4017 1.4109 5.8880 3.8935 1.3271 1.4480 3.0635 3.4948 3.2148 2.0611 2.1687 1.6887 3.4691 2.2111 1.4465 1.2580 2.1441 1.0546 1.1180 1.8572 1.2239 1.7010 1.1351 2.7562 1.3123 1.5481 3.5189 1.7017 9.7040 1.7493 1.2922 3.3138 1.9667 1.5609 2.7594 2.0706 1.0397 1.3650 1.9092 1.0964 3.4412 4.9835 5.9580 6.2025 1.9625 6.6576 3.3232 12.5852 1.0556 1.0362 1.0615 1.1076 1.0876 1.0990 1.1029 1.1015 1.0918 1.0851 1.0884 1.0929 1.0971 1.0677 1.1009 1.0901 1.0454 1.1041 0.0008 0.0011 0.0038 0.0029 0.0084 0.0131 0.0143 0.0219 0.0146 0.0268 0.0210 0.0689 0.0777 0.1042 0.1233 0.1511 0.0957 0.0641 0.0867 0.1579 0.3243 0.2590 0.2953 0.3478 0.3494 0.8100 0.3087 0.3862 0.5898 0.5872 0.5464 0.9470 0.2957 0.6750 0.4309 0.3699 1.1627 1.2892 1.1109 0.4024 0.9234 1.0902 1.2480 1.4141 0.3680 0.5995 2.4292 0.4950 1.0937 2.1416 1.9178 0.4545 1.4584 0.5297 0.6516 0.7415 0.8746 0.7159 0.7983 3.3667 2.2439 0.7833 0.8567 1.8456 2.1212 2.0793 1.3532 1.4698 1.1524 2.3917 1.6243 1.0924 0.9834 1.7325 0.8567 0.9274 1.6303 1.1055 1.5701 1.0756 2.7388 1.3146 1.5968 3.7647 1.8574 10.8087 1.9653 1.4943 3.9624 2.3568 1.8804 3.3787 2.6008 1.3074 1.7467 2.4631 1.4271 4.9936 7.3824 8.8389 9.2229 2.9783 10.1073 5.2954 33.5765 5.4699 5.4916 5.6880 5.9755 6.1259 6.2096 6.2732 6.2697 6.3049 6.2691 6.3190 6.3888 6.4490 6.3063 6.5226 6.5687 7.6163 8.7667 0.2051 0.2328 0.0065 0.1862 3.6582 0.1893 0.3560 16.0044 2.0729 1.9452 0.4548 1.4201 9.9520 6.5253 2.6038 0.9782 2.2813 1.9225 1.1058 1.0895 2.1226 1.7422 0.6833 8.3739 1.0805 0.5198 0.2016 0.2210 12.0581 36.4702 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