Gaussian 09 GINC-KIMIK2026 CBGUSER 000295826 EM64L-G09RevD.01 18-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 268.2522999999998 0 1 AuxInfo=1/0/N:10,6,7,18,14,15,11,12,19,13,20,9,8,16,17,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:38SNN2N2N2CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;;s1s8;s6;s8;s8;s3s7;s11;s12;s2s4;s1s4s5;s14s15;s16;s5s19;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7676.inp" -scrdir="/scratch/" chk=000295826.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295826 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 18 19 19 20 9 17 3 16 36 13 16 17 17 20 7 10 21 22 13 23 24 9 11 12 25 26 27 28 29 14 30 15 31 32 18 33 18 34 19 35 20 37 38 1.8232 1.756 1.3738 1.4036 1.0273 1.3028 1.3846 1.3622 1.3646 1.3641 1.5355 1.5257 1.1078 1.1092 1.5048 1.1124 1.1113 1.492 1.4045 1.4045 1.1084 1.1084 1.0969 1.0957 1.0965 1.3971 1.089 1.3971 1.0891 1.0974 1.3986 1.0889 1.3986 1.0889 1.4152 1.0881 1.3968 1.0879 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 16 2 16 17 7 7 7 10 10 21 6 6 6 13 13 23 9 9 11 1 1 1 8 8 25 6 6 6 27 27 28 8 8 14 8 8 15 3 3 7 11 11 18 12 12 18 2 2 4 1 1 4 14 14 15 16 16 20 5 5 19 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 16 36 36 13 17 20 10 21 22 21 22 22 13 23 24 23 24 24 11 12 12 8 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 7 32 32 18 33 33 18 34 34 4 19 19 4 5 5 15 35 35 20 37 37 19 38 38 103.5238 118.284 123.1076 118.6021 118.9376 115.9637 116.1696 112.3767 110.2079 108.8504 109.9223 109.6087 105.6462 111.7509 109.8816 110.091 110.9722 108.5209 105.4237 120.194 120.1935 119.6125 103.9485 110.5469 110.5487 113.1224 113.1245 105.6545 111.6027 111.362 111.6764 107.4674 106.8981 107.5888 120.0429 120.0792 119.8769 120.0428 120.0793 119.8769 117.5792 126.9882 115.4325 120.2257 119.8086 119.9655 120.2258 119.8083 119.9657 113.5817 124.9954 121.4228 118.6849 114.8189 126.4962 119.8498 120.0751 120.075 117.3488 120.6765 121.9746 122.5988 115.8924 121.5088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 9 9 16 36 3 3 36 36 2 2 17 17 16 16 20 20 17 17 10 10 10 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 23 23 24 24 11 11 11 12 12 12 9 9 12 12 9 9 11 11 8 8 30 30 8 8 31 31 11 11 33 33 12 12 34 34 2 2 4 4 16 16 37 37 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 9 9 9 17 17 3 3 16 16 16 16 13 13 16 16 17 17 17 17 20 20 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 8 25 26 4 5 13 13 4 19 4 19 7 32 2 19 1 5 1 4 19 38 13 23 24 13 23 24 13 23 24 27 28 29 27 28 29 27 28 29 3 32 3 32 3 32 1 25 26 1 25 26 14 30 14 30 15 31 15 31 18 33 18 33 18 34 18 34 15 35 15 35 14 35 14 35 20 37 20 37 5 38 5 38 179.9674 58.2849 -58.3466 0.0391 -179.9769 179.7574 -1.1738 179.4335 -0.6965 0.3219 -179.808 -179.1919 0.7104 179.8256 -0.0497 -179.9781 0.04 -179.9917 -0.0091 -0.013 179.9926 68.02 -55.6258 -171.3099 -54.95 -178.5958 65.72 -170.3758 65.9784 -49.7058 60.2906 -179.6076 -59.3007 -176.5789 -56.4771 63.8297 -60.8799 59.2218 179.5287 -135.3106 44.7758 -12.2823 167.8042 103.1084 -76.8051 90.0143 -150.0331 -29.9415 -90.0144 29.9381 150.0298 179.7519 -0.6093 -0.2195 179.4193 -179.7522 0.6086 0.2192 -179.4199 0.055 179.9112 -179.5846 0.2716 -0.0545 -179.9106 179.5854 -0.2707 0.1108 179.9622 -179.7451 0.1063 -0.1111 -179.9625 179.7448 -0.1066 -179.8296 0.1831 0.0308 -179.9565 0.0021 179.9962 179.9893 -0.0167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 228 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 10014 LenP2D= 30792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.06D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00231 0.00304 0.00425 0.00866 0.00973 0.01569 0.01603 0.01642 0.01646 0.01689 0.01818 0.01927 0.02014 0.02046 0.02073 0.02084 0.02103 0.02108 0.02114 0.02118 0.02119 0.02123 0.02141 0.02166 0.03478 0.03950 0.04399 0.04819 0.05000 0.05161 0.05457 0.05517 0.05570 0.06306 0.08425 0.09413 0.09926 0.12272 0.12882 0.13816 0.15287 0.15795 0.15994 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16007 0.16022 0.16072 0.16625 0.20378 0.21932 0.22000 0.22003 0.22100 0.22126 0.22429 0.22466 0.23538 0.24570 0.24927 0.25001 0.25004 0.25063 0.25813 0.27887 0.29007 0.29882 0.31932 0.32367 0.32462 0.32620 0.32692 0.32774 0.32830 0.33040 0.33829 0.33962 0.34049 0.34109 0.34418 0.34881 0.34923 0.34937 0.34975 0.35037 0.35162 0.35614 0.41504 0.41592 0.41626 0.43177 0.44334 0.45114 0.45125 0.45855 0.45912 0.46833 0.48441 0.50607 0.51703 0.52750 0.53632 0.69807 RFO step: Lambda=-1.70398598D-07. 1 2 0.00120309 0.00000056 0.00000031 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.62623 3.43702 2.61790 2.62441 1.94864 2.47781 2.58890 2.57271 2.58230 2.58861 2.94047 2.91660 2.09594 2.09241 2.84774 2.08859 2.09776 2.85250 2.68195 2.68211 2.07970 2.07956 2.08978 2.08848 2.08889 2.66935 2.07246 2.66926 2.07253 2.09951 2.67305 2.07081 2.67316 2.07076 2.68744 2.07081 2.65899 2.05921 2.06980 1.75188 2.10442 2.14247 2.03628 2.05872 2.03066 2.00992 1.97375 1.90869 1.89020 1.91702 1.91411 1.85620 1.96809 1.92312 1.89718 1.89824 1.90025 1.87455 2.10497 2.10555 2.07266 1.90564 1.85469 1.85542 1.97104 1.97074 1.89919 1.93550 1.93876 1.94427 1.88357 1.87488 1.88421 2.10635 2.08313 2.09371 2.10644 2.08306 2.09368 2.11083 2.13138 2.04097 2.09626 2.09213 2.09479 2.09615 2.09216 2.09487 1.99945 2.15181 2.13192 2.07758 1.99278 2.21283 2.08850 2.09727 2.09742 2.02314 2.11324 2.14680 2.15791 2.01786 2.10742 -3.13160 1.02068 -1.00062 0.00575 -3.13777 -3.14096 0.00444 -3.14064 0.00129 -0.00264 3.13930 -3.13778 0.01015 -3.14041 0.00085 3.13920 -0.00019 -3.14005 -0.00057 0.00072 -3.14074 1.15751 -0.96705 -3.01686 -0.98466 -3.10922 1.12416 -3.00053 1.15809 -0.89171 1.03970 3.13429 -1.04759 -3.10595 -1.01136 1.08994 -1.07195 1.02264 3.12394 -2.12999 1.00558 0.00858 -3.13903 2.04613 -1.10149 1.58485 -2.63912 -0.47509 -1.55550 0.50371 2.66774 3.13776 -0.00691 -0.00504 3.13347 -3.13810 0.00654 0.00471 -3.13384 0.00231 -3.13960 -3.13618 0.00509 -0.00164 3.13979 3.13689 -0.00487 0.00084 -3.14133 -3.14043 0.00059 -0.00118 3.14099 3.14058 -0.00044 3.14053 -0.00126 -0.00070 3.14069 -0.00013 3.14133 -3.14152 -0.00007 -0.00007 0.00016 0.00001 0.00000 0.00001 0.00009 -0.00002 -0.00009 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 0.00001 -0.00005 0.00002 -0.00003 0.00001 0.00005 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00001 -0.00004 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00004 0.00002 0.00002 0.00001 0.00005 -0.00006 0.00036 0.00056 0.00020 -0.00073 0.00006 -0.00011 -0.00005 0.00003 -0.00002 -0.00002 -0.00007 -0.00078 -0.00031 0.00008 0.00012 0.00042 -0.00047 -0.00035 0.00051 -0.00021 -0.00022 -0.00084 -0.00077 -0.00089 -0.00066 -0.00058 -0.00070 -0.00077 -0.00070 -0.00082 0.00029 0.00028 0.00026 0.00006 0.00005 0.00002 0.00025 0.00024 0.00022 0.00048 0.00003 0.00046 0.00001 0.00062 0.00017 0.00032 0.00049 0.00021 0.00016 0.00034 0.00005 -0.00027 -0.00025 -0.00011 -0.00010 0.00028 0.00022 0.00012 0.00007 0.00006 0.00006 0.00004 0.00004 -0.00008 -0.00005 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00017 0.00012 0.00012 0.00007 -0.00008 -0.00007 -0.00002 -0.00002 3.62572 3.43757 2.61791 2.62439 1.94869 2.47794 2.58881 2.57253 2.58223 2.58863 2.94051 2.91664 2.09592 2.09240 2.84756 2.08858 2.09774 2.85257 2.68193 2.68209 2.07971 2.07954 2.08976 2.08845 2.08888 2.66933 2.07246 2.66924 2.07253 2.09959 2.67303 2.07080 2.67314 2.07076 2.68756 2.07080 2.65900 2.05919 2.06981 1.75160 2.10455 2.14234 2.03629 2.05884 2.03069 2.00986 1.97370 1.90856 1.89022 1.91698 1.91417 1.85635 1.96806 1.92316 1.89706 1.89818 1.90029 1.87469 2.10494 2.10556 2.07269 1.90599 1.85485 1.85549 1.97063 1.97042 1.89940 1.93547 1.93867 1.94421 1.88362 1.87495 1.88428 2.10634 2.08314 2.09370 2.10642 2.08308 2.09368 2.11093 2.13107 2.04117 2.09625 2.09213 2.09480 2.09614 2.09216 2.09488 1.99962 2.15168 2.13189 2.07761 1.99266 2.21292 2.08852 2.09726 2.09740 2.02309 2.11326 2.14683 2.15792 2.01791 2.10736 -3.13125 1.02124 -1.00041 0.00503 -3.13771 -3.14107 0.00439 -3.14062 0.00127 -0.00266 3.13923 -3.13856 0.00985 -3.14033 0.00097 3.13962 -0.00067 -3.14040 -0.00006 0.00051 -3.14096 1.15667 -0.96782 -3.01774 -0.98531 -3.10980 1.12346 -3.00131 1.15739 -0.89253 1.03999 3.13457 -1.04733 -3.10590 -1.01131 1.08996 -1.07170 1.02288 3.12416 -2.12951 1.00561 0.00904 -3.13903 2.04674 -1.10132 1.58517 -2.63863 -0.47488 -1.55534 0.50404 2.66779 3.13749 -0.00716 -0.00516 3.13337 -3.13782 0.00677 0.00483 -3.13377 0.00237 -3.13955 -3.13614 0.00513 -0.00172 3.13974 3.13686 -0.00487 0.00083 -3.14132 -3.14044 0.00061 -0.00115 3.14099 3.14058 -0.00047 3.14070 -0.00115 -0.00058 3.14076 -0.00021 3.14125 -3.14154 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000022 0.006014 0.001203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.091458e-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 1 1 2 2 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 18 19 19 20 9 17 3 16 36 13 16 17 17 20 7 10 21 22 13 23 24 9 11 12 25 26 27 28 29 14 30 15 31 32 18 33 18 34 19 35 20 37 38 1.9189 1.8188 1.3853 1.3888 1.0312 1.3112 1.37 1.3614 1.3665 1.3698 1.556 1.5434 1.1091 1.1073 1.507 1.1052 1.1101 1.5095 1.4192 1.4193 1.1005 1.1005 1.1059 1.1052 1.1054 1.4126 1.0967 1.4125 1.0967 1.111 1.4145 1.0958 1.4146 1.0958 1.4221 1.0958 1.4071 1.0897 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 3 3 16 2 16 17 7 7 7 10 10 21 6 6 6 13 13 23 9 9 11 1 1 1 8 8 25 6 6 6 27 27 28 8 8 14 8 8 15 3 3 7 11 11 18 12 12 18 2 2 4 1 1 4 14 14 15 16 16 20 5 5 19 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 16 36 36 13 17 20 10 21 22 21 22 22 13 23 24 23 24 24 11 12 12 8 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 7 32 32 18 33 33 18 34 34 4 19 19 4 5 5 15 35 35 20 37 37 19 38 38 100.3752 120.5747 122.7546 116.6704 117.9559 116.348 115.1598 113.0874 109.3601 108.3005 109.8372 109.6702 106.3526 112.7632 110.1867 108.7006 108.7613 108.8762 107.404 120.6059 120.6393 118.7548 109.1852 106.266 106.3079 112.932 112.9153 108.8153 110.8958 111.083 111.3983 107.9204 107.4229 107.9575 120.6848 119.3543 119.9606 120.6899 119.3507 119.9592 120.9415 122.1188 116.9387 120.1071 119.8704 120.0225 120.1008 119.8717 120.0275 114.5601 123.2898 122.1501 119.0363 114.1778 126.7858 119.662 120.1647 120.1733 115.9172 121.0799 123.0028 123.639 115.6148 120.7463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 9 9 16 36 3 3 36 36 2 2 17 17 16 16 20 20 17 17 10 10 10 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 23 23 24 24 11 11 11 12 12 12 9 9 12 12 9 9 11 11 8 8 30 30 8 8 31 31 11 11 33 33 12 12 34 34 2 2 4 4 16 16 37 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 9 9 9 17 17 3 3 16 16 16 16 13 13 16 16 17 17 17 17 20 20 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 8 25 26 4 5 13 13 4 19 4 19 7 32 2 19 1 5 1 4 19 38 13 23 24 13 23 24 13 23 24 27 28 29 27 28 29 27 28 29 3 32 3 32 3 32 1 25 26 1 25 26 14 30 14 30 15 31 15 31 18 33 18 33 18 34 18 34 15 35 15 35 14 35 14 35 20 37 20 37 5 38 5 -179.4276 58.4807 -57.331 0.3297 -179.7811 -179.9639 0.2544 -179.9456 0.0739 -0.1511 179.8684 -179.7814 0.5818 -179.9321 0.0487 179.8629 -0.011 -179.9119 -0.0328 0.0412 -179.9513 66.3204 -55.4081 -172.8531 -56.4167 -178.1453 64.4097 -171.9179 66.3535 -51.0914 59.5704 179.5817 -60.0226 -177.958 -57.9466 62.449 -61.4185 58.5929 178.9885 -122.0395 57.6154 0.4917 -179.8534 117.2344 -63.1107 90.8055 -151.2105 -27.2206 -89.1238 28.8602 152.8501 179.7805 -0.3961 -0.2888 179.5345 -179.7998 0.3749 0.2696 -179.5557 0.1325 -179.886 -179.6898 0.2916 -0.0939 179.8968 179.7303 -0.279 0.0482 -179.9847 -179.9332 0.0339 -0.0674 179.9655 179.9419 -0.0252 179.9389 -0.0724 -0.0402 179.9485 -0.0074 179.9847 -179.9959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2522999999998 AuxInfo=1/0/N:10,6,7,18,14,15,11,12,19,13,20,9,8,16,17,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:38SNN2N2N2CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;;s1s8;s6;s8;s8;s3s7;s11;s12;s2s4;s1s4s5;s14s15;s16;s5s19;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.019157 0.000000 6.279261 1.373814 0.000000 2.689939 2.332849 3.598386 0.000000 2.637672 4.183358 5.045868 2.434932 0.000000 9.685329 4.721320 3.588205 7.018017 8.539040 0.000000 8.671543 3.678277 2.403558 5.983437 7.374589 1.535465 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74107 1.22730 0.97823 1.00695 1.09106 0.82323 1.79355 1.79350 1.80920 0.21109 0.21119 0.20901 0.64454 0.64424 0.83988 0.40116 0.37368 0.85957 1.15914 0.83107 0.82902 0.74031 0.91011 0.99394 1.19719 0.07485 0.20897 0.44660 1.15988 0.83015 0.90506 0.73496 0.84925 1.15467 0.87883 -0.04444 0.20840 0.26818 1.15967 0.83039 0.87631 0.74222 0.92910 1.11048 0.90961 -0.07614 0.25385 0.30988 1.15972 0.83037 0.88605 0.73024 1.02503 1.03038 0.88163 0.05225 0.08875 0.29030 1.17429 0.81432 0.72566 0.60717 0.90661 0.88783 0.86516 0.18463 0.14419 0.06508 1.17427 0.81422 0.72822 0.62617 0.85360 0.91042 0.91264 0.07453 0.13640 0.17299 1.17435 0.81395 0.75282 0.38446 0.89455 0.78587 0.92331 -0.20103 0.20556 -0.18800 1.17424 0.81409 0.71600 0.85026 0.91230 0.81635 0.96341 0.10674 0.11728 0.36996 1.17422 0.81438 0.72703 0.66857 0.92510 0.92552 0.87084 0.22516 0.22591 0.12079 1.17437 0.81403 0.75426 0.53126 0.92727 0.77174 0.92572 0.08714 0.22212 0.16609 1.17437 0.81403 0.75426 0.53129 0.92363 0.77368 0.92742 0.06218 0.23078 0.18226 1.17439 0.81425 0.77033 0.46336 0.91064 0.89907 0.77959 0.04728 0.17545 0.23274 1.17439 0.81412 0.75653 0.50417 0.92055 0.76766 0.93270 0.01004 0.23696 0.10749 1.17439 0.81412 0.75653 0.50419 0.92361 0.76633 0.93096 0.03677 0.22338 0.09430 1.17443 0.81416 0.78211 0.22159 0.86399 0.89239 0.78359 -0.04159 0.06500 0.18256 1.17438 0.81424 0.77716 0.52202 0.90348 0.87719 0.79524 0.05564 0.24176 0.24387 1.17439 0.81415 0.75595 0.51952 0.93954 0.76903 0.91156 0.14854 0.23046 -0.02161 1.17426 0.81422 0.75017 0.47645 0.96128 0.88388 0.81633 0.17170 0.00728 0.24368 1.17446 0.81411 0.77334 0.48374 0.87046 0.96408 0.73905 0.09314 0.15601 0.21387 0.51469 0.29056 0.51382 0.27255 0.50691 0.26941 0.50928 0.27375 0.50532 0.21146 0.50535 0.21154 0.51357 0.26883 0.51489 0.26579 0.51456 0.26185 0.51895 0.23840 0.51894 0.23842 0.51576 0.26175 0.51939 0.25053 0.51939 0.25052 0.51946 0.24789 0.48789 0.21922 0.50864 0.22113 0.51430 0.23777 -3.6557 -4.2079 -0.9648 5.6570 -101.8753 -128.4859 -122.4718 -2.0249 1.1742 -0.4480 15.7357 -10.8749 -4.8608 -2.0249 1.1742 -0.4480 -30.4447 -13.9749 1.8048 -63.1109 -59.3675 -14.6012 22.0794 -13.9972 1.2472 -19.2143 -12199.2384 -1881.0067 -558.5004 -208.0624 19.9245 -196.9587 2.3597 -19.0685 -14.2863 -2607.3794 -2257.4648 -421.1341 -20.4565 4.4440 -75.9576 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 0 268.2522999999998 AuxInfo=1/0/N:10,6,7,18,14,15,11,12,19,13,20,9,8,16,17,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:38SNN2N2N2CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;;s1s8;s6;s8;s8;s3s7;s11;s12;s2s4;s1s4s5;s14s15;s16;s5s19;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.067382 0.000000 6.354484 1.385331 0.000000 2.750477 2.321033 3.610880 0.000000 2.685366 4.176809 5.076260 2.439025 0.000000 9.688304 4.705407 3.575151 6.973932 8.514030 0.000000 8.775904 3.716701 2.453990 6.025428 7.487713 1.556027 0.000000 2.804376 6.325713 7.710820 4.415486 5.394232 10.635901 9.892029 0.000000 1.918919 4.852638 6.237121 2.909942 4.152524 9.271667 8.475062 1.509477 0.000000 9.451348 4.784297 3.771632 6.845651 8.194797 1.543401 2.585883 10.528977 9.166905 0.000000 3.610222 7.127322 8.494044 5.273340 6.158673 11.216748 10.631750 1.419229 2.544434 10.961043 0.000000 3.592663 7.156697 8.524649 5.287678 6.150150 11.518085 10.668659 1.419311 2.544926 11.553811 2.442679 0.000000 7.370864 2.311157 1.311198 4.630475 6.331740 2.550829 1.506961 8.388321 6.980696 3.145370 9.137236 9.175010 0.000000 4.810198 8.507054 9.876398 6.656168 7.431082 12.544357 11.980491 2.460818 3.844474 12.303734 1.412557 2.823014 10.482420 0.000000 4.796868 8.531753 9.902807 6.667522 7.423853 12.814968 12.013384 2.460913 3.844814 12.835402 2.823141 1.412514 10.515493 2.445885 0.000000 4.009429 1.388776 2.409373 1.369989 2.790925 5.887598 4.863313 5.771262 4.262233 5.776535 6.598760 6.617042 3.586851 7.992915 8.008013 0.000000 1.818794 3.560307 4.727168 1.361417 1.366496 8.155465 7.179622 4.225571 2.871821 7.921135 5.056549 5.054918 5.857353 6.383395 6.381995 2.320753 0.000000 5.307817 9.134946 10.516417 7.259101 7.992764 13.292015 12.620785 2.846361 4.355836 13.183245 2.449640 2.449574 11.113946 1.414519 1.414576 8.617281 6.956393 0.000000 4.548905 2.473707 2.874012 2.443943 2.447807 6.238750 5.158383 6.763257 5.285969 6.011018 7.569057 7.579617 4.184212 8.951688 8.960556 1.422130 2.731034 9.577107 0.000000 3.957449 3.704620 4.273439 2.768166 1.369831 7.619906 6.559244 6.532989 5.170008 7.298508 7.309506 7.308475 5.580672 8.634374 8.633366 2.398233 2.309844 9.229785 1.407076 0.000000 9.786987 4.889650 3.972690 7.120401 8.903252 1.109125 2.189890 10.440671 9.154650 2.184961 10.985481 11.300352 2.775115 12.263153 12.546505 6.183217 8.382346 12.994530 6.755852 8.140438 0.000000 10.712862 5.693919 4.477389 7.981829 9.421547 1.107256 2.174679 11.710321 10.336621 2.181417 12.314444 12.563894 3.480342 13.642381 13.868365 6.842017 9.137357 14.372867 7.075558 8.449620 1.774177 0.000000 8.834204 3.920052 2.537821 6.114970 7.236635 2.197654 1.105234 10.239224 8.772436 2.807955 10.999270 11.028547 2.136315 12.378679 12.404784 4.829957 7.132319 13.030506 4.811600 6.164159 3.107149 2.555017 0.000000 9.325608 4.313886 3.146775 6.597041 8.116639 2.182007 1.110087 10.330242 8.944471 3.524217 11.156465 10.989511 2.141412 12.474123 12.324935 5.487490 7.771659 13.016563 5.825612 7.213758 2.539052 2.434774 1.785438 0.000000 2.465046 4.438375 5.800261 2.738023 4.279343 8.869732 7.968245 2.187292 1.100531 8.941719 3.430691 2.726670 6.480310 4.613656 4.116515 3.989615 2.977795 4.890304 5.098753 5.146297 8.732388 9.903079 8.302884 8.323263 0.000000 2.465597 4.411731 5.774972 2.716513 4.273143 8.595014 7.943149 2.187030 1.100455 8.387959 2.719542 3.435679 6.453034 4.111499 4.617212 3.967805 2.967624 4.889752 5.082123 5.135897 8.448651 9.683297 8.282284 8.496610 1.789794 0.000000 9.574892 5.011870 3.893180 6.994460 8.036109 2.196028 2.847910 10.920800 9.508881 1.105863 11.380533 11.952310 3.545345 12.753448 13.266891 5.819280 7.948756 13.638878 5.786484 7.014759 3.108987 2.542120 2.620825 3.816221 9.307344 8.774387 0.000000 10.292107 5.758680 4.830314 7.752910 9.134019 2.197879 3.545781 11.238320 9.931049 1.105176 11.571378 12.305760 4.138769 12.880894 13.545403 6.755124 8.828507 13.813968 7.025393 8.277305 2.525860 2.526448 3.826947 4.359986 9.757351 9.087004 1.787865 0.000000 8.506108 4.057238 3.284900 5.972896 7.401081 2.202018 2.858946 9.528696 8.190001 1.105391 9.908503 10.599638 2.846869 11.247703 11.861922 5.008521 7.047407 12.160589 5.371403 6.619141 2.559516 3.109957 3.159004 3.887273 8.033671 7.369965 1.782374 1.787905 0.000000 3.665666 6.824072 8.148416 5.063318 5.960118 10.734939 10.257395 2.177831 2.746909 10.351463 1.096700 3.436319 8.791847 2.178388 3.919831 6.312290 4.895004 3.442870 7.255411 7.035713 10.524471 11.840108 10.607987 10.869626 3.750099 2.508283 10.760139 10.907721 9.273038 0.000000 3.634964 6.878328 8.204851 5.089733 5.944513 11.287638 10.325071 2.177894 2.747633 11.439851 3.436315 1.096735 8.861277 3.919741 2.178363 6.346108 4.892013 3.442859 7.274926 7.033826 11.100970 12.296879 10.661695 10.562764 2.521356 3.758398 11.810577 12.253194 10.544124 4.341742 0.000000 7.382505 2.566968 2.121943 4.735205 6.743646 2.888222 2.241045 8.022489 6.706246 3.575441 8.738134 8.783939 1.111014 10.031767 10.071869 3.953852 6.057737 10.642736 4.840249 6.184008 2.662080 3.858669 3.121870 2.599516 6.173441 6.141519 4.231754 4.398334 3.171422 8.423071 8.507081 0.000000 5.601451 9.209847 10.556035 7.409557 8.137671 13.082811 12.620840 3.450862 4.719796 12.748902 2.176695 3.918835 11.139454 1.095826 3.440131 8.713906 7.134462 2.180096 9.652588 9.327171 12.783198 14.187754 13.027427 13.166184 5.562100 4.811592 13.211183 13.256819 11.671362 2.506025 5.015560 10.676443 0.000000 5.581083 9.250284 10.599835 7.427618 8.125918 13.540872 12.676192 3.450934 4.720230 13.648788 3.918937 2.176649 11.194621 3.440133 1.095801 8.738445 7.132202 2.180180 9.667152 9.325484 13.262833 14.571888 13.071397 12.913919 4.818877 5.567494 14.081204 14.385908 12.706254 5.015624 2.505984 10.743233 4.347588 0.000000 6.349511 10.221794 11.601668 8.354406 9.033488 14.333691 13.683801 3.942187 5.451660 14.224604 3.443135 3.443142 12.177718 2.181622 2.181765 9.713040 8.029415 1.095826 10.665168 10.289856 14.007357 15.415055 14.110778 14.067213 5.966499 5.965880 14.698030 14.831597 13.197281 4.348591 4.348687 11.679344 2.513442 2.513713 0.000000 5.022985 1.031177 2.127968 2.442722 4.686619 4.923579 4.079594 5.814102 4.419760 5.093613 6.596920 6.631265 2.574421 7.939006 7.967690 2.068240 3.799586 8.548914 3.373652 4.466042 4.873529 5.957642 4.520312 4.575200 3.950765 3.922168 5.516728 5.973330 4.306998 6.331211 6.394453 2.363723 8.641234 8.687938 9.618792 0.000000 5.638587 2.756341 2.594266 3.427165 3.440154 5.651727 4.550748 7.808678 6.317566 5.437273 8.605393 8.618736 3.854974 9.997381 10.008818 2.193140 3.820657 10.635182 1.089687 2.199448 6.310183 6.383360 4.021196 5.235922 6.077171 6.059734 5.070491 6.479455 4.960220 8.257823 8.282452 4.708014 10.683522 10.702485 11.726045 3.772795 0.000000 4.776219 4.634850 4.991717 3.862621 2.091259 8.167710 7.107422 7.465067 6.160671 7.789203 8.208814 8.203383 6.298675 9.498531 9.493667 3.410455 3.290232 10.083878 2.180669 1.095289 8.794456 8.914173 6.562605 7.764746 6.169068 6.161091 7.361602 8.761952 7.196948 7.925289 7.915334 7.012668 10.166344 10.158249 11.122358 5.469651 2.560708 0.000000 0.5575810 0.0995463 0.0893894 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 10005 LenP2D= 30705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.16D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1197.90360264348 -1197.96031788276 -0.056715239287 -1198.19937633338 -0.239058450617 -1198.16611798654 0.033258346840 -1198.25436294942 -0.088244962874 -1198.26252688000 -0.008163930584 -1198.26288276634 -0.000355886342 -1198.26292674467 -0.000043978330 -1198.26294000002 -0.000013255349 -1198.26296501657 -0.000025016553 -1198.26296471963 0.000000296946 -1198.26296526186 -0.000000542233 -1198.26296535423 -0.000000092369 -1198.26296537980 -0.000000025573 -1198.26296538057 -0.000000000764 -1198.26296538064 -0.000000000073 -1198.26296538065 -0.000000000014 -1198.26296538068 -0.000000000033 -1198.26296538 18 1.193873840384e+03 -5.763109092535e+03 1.892798967267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43825019e+00 -1.65552342e+00 -3.79563780e-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 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017155559 0.025537735 0.006109254 0.007330643 0.017163444 0.003998594 0.003084158 -0.000764225 0.000232701 -0.012688897 0.000341629 -0.000937491 0.003668254 0.006888746 0.001559827 -0.009523820 -0.003443823 -0.004683266 -0.004694338 0.003890292 -0.006176984 -0.002227592 -0.009971696 -0.002035834 -0.013088568 -0.023366333 -0.005419218 0.000017558 -0.001404099 0.004929205 -0.002684388 -0.000208497 0.003955238 -0.002065208 0.001350732 -0.004107283 -0.015983633 0.010400617 0.001634107 0.004807193 -0.002317011 0.009707429 0.006195299 0.001271495 -0.009083997 0.016399572 -0.016424647 -0.001942508 -0.023204717 0.000526079 -0.001580583 0.009950733 -0.001671080 0.000410821 -0.015585610 -0.003564615 -0.001781965 0.007649912 0.002211512 0.001011139 0.001051596 -0.000721489 -0.000792297 0.000743261 -0.000077852 0.000352793 0.005015204 -0.003575406 -0.000614880 -0.000966430 -0.002218372 -0.000311521 0.002656414 0.004002445 0.001957869 0.002790005 0.004380122 0.000051456 -0.002101796 0.005558510 0.001148586 -0.003154793 -0.004664474 0.002970188 0.006111654 -0.000795255 0.001043203 -0.003580355 -0.000318486 0.003443710 -0.003049824 0.001037264 -0.003787300 0.008236997 -0.004645220 -0.000930884 0.002170007 -0.001263146 0.004059956 0.002751004 0.000240773 -0.003898816 0.005182908 -0.000966331 0.000193174 0.003584620 -0.000111806 -0.000090932 -0.001856236 -0.000421129 -0.000227779 -0.000096346 -0.001886404 -0.000365712 0.025537735 0.006806897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1198.27378901333 -1198.27380162187 -0.000012608538 -1198.27380148627 0.000000135596 -1198.27380167440 -0.000000188130 -1198.27380168485 -0.000000010453 -1198.27380168742 -0.000000002567 -1198.27380168769 -0.000000000266 -1198.27380168768 0.000000000011 -1198.27380168769 -0.000000000011 -1198.27380169 9 1.193225405795e+03 -5.733549423664e+03 1.878390760966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.087002 -14.069032 -14.053614 -14.008064 -13.997557 -9.996878 -9.989139 -9.950761 -9.948417 -9.925707 -9.919445 -9.913801 -9.913218 -9.908212 -9.907146 -9.906932 -9.906727 -9.906211 -9.906135 -9.888852 -7.687969 -5.711223 -5.705860 -5.697688 -0.957075 -0.910154 -0.831067 -0.785443 -0.779657 -0.738165 -0.719872 -0.706284 -0.674334 -0.668705 -0.646949 -0.613670 -0.593931 -0.582543 -0.548450 -0.546508 -0.533762 -0.521442 -0.498802 -0.489852 -0.461241 -0.455351 -0.418972 -0.416620 -0.414135 -0.410989 -0.406853 -0.401019 -0.397093 -0.374842 -0.373986 -0.370597 -0.364599 -0.355788 -0.351306 -0.347855 -0.323326 -0.316083 -0.307586 -0.303357 -0.299070 -0.298940 -0.290555 -0.286075 -0.272753 -0.252508 -0.247446 -0.226692 -0.219191 -0.206384 -0.203425 -0.191203 -0.071194 -0.060643 -0.048002 -0.037982 -0.030246 0.008753 0.046856 0.053028 0.080056 0.084368 0.092553 0.097029 0.100392 0.104757 0.112352 0.124838 0.125628 0.128174 0.133014 0.136987 0.138339 0.146412 0.155275 0.155818 0.161531 0.162263 0.165067 0.166409 0.171067 0.186389 0.190265 0.197565 0.215110 0.215963 0.216926 0.232866 0.241188 0.249091 0.253662 0.261168 0.262804 0.265471 0.266929 0.277932 0.284310 0.288153 0.292787 0.295039 0.306450 0.313003 0.322227 0.324132 0.328237 0.331469 0.334629 0.342330 0.343580 0.353359 0.357552 0.358681 0.365230 0.368969 0.371787 0.377096 0.388838 0.390848 0.399054 0.400937 0.406160 0.408518 0.415090 0.424924 0.431195 0.435366 0.443869 0.450917 0.452902 0.458984 0.467588 0.475331 0.497439 0.499907 0.517723 0.531474 0.558497 0.563065 0.589991 0.592787 0.603611 0.605599 0.609720 0.619997 0.624036 0.630691 0.637179 0.647719 0.654875 0.672089 0.682588 0.704291 0.721319 0.728925 0.743774 0.764177 0.793369 0.808724 0.839162 0.865043 0.885752 0.903345 0.914698 0.920435 0.929905 0.935616 0.942434 0.955116 0.962027 0.975954 0.989382 1.015905 1.027449 1.029245 1.067683 1.073181 1.076236 1.089612 1.104797 1.116300 1.121177 1.131977 1.154789 1.164520 1.210160 1.225751 1.270797 1.293163 1.298313 1.304258 1.346465 1.391270 1.419359 1.445146 1.483741 1.521176 5.137875 5.152523 5.251381 7.439455 22.325342 22.357664 22.434876 22.449015 22.516855 22.526376 22.547366 22.551075 22.617938 22.625723 22.643667 22.665829 22.666861 22.676632 22.775335 31.439716 31.497431 31.510154 31.559163 191.693360 121.095993 22.044529 22.047147 22.045147 22.045957 15.956439 15.956578 15.955501 15.955797 15.956072 15.955657 15.954187 15.957357 15.959353 15.956267 15.955129 15.956555 15.955239 15.955372 15.957772 18.392777 17.452738 17.461162 17.472589 1.996248 1.858244 2.027321 1.939822 1.549232 1.701104 1.542887 1.644877 1.606104 1.887109 1.532080 1.602528 1.751509 1.659524 1.777799 1.433572 1.408867 1.481368 1.432697 1.538703 1.247243 1.341845 1.127851 1.223944 1.304814 1.309639 1.165091 1.099002 1.409929 1.314770 1.196436 1.268608 1.297269 1.462168 1.243730 1.130762 1.179510 1.247967 1.193888 1.467944 1.122290 1.317818 1.718692 1.459238 1.295393 1.949014 1.836871 1.136612 1.305876 1.771950 1.910083 1.783548 1.764593 1.648132 1.604948 1.420690 1.924136 1.905449 1.835092 2.017233 2.091317 1.590784 1.275430 1.520827 1.289897 1.163633 1.259207 1.319911 1.182508 0.974160 1.204023 1.592842 1.184250 1.284380 1.334187 1.118988 1.470461 1.324741 1.265753 1.366743 1.455746 1.341944 1.247006 1.379853 1.570212 0.803506 1.376256 1.408250 1.348621 1.225042 1.332293 1.408341 1.613960 1.337639 1.546440 1.433778 1.480295 1.288026 1.289979 1.312920 1.305407 1.658471 1.772286 1.192920 1.490512 1.594864 1.347625 1.689571 1.419089 1.571183 1.775098 1.766271 1.772775 1.517737 1.664620 1.652182 2.236242 1.732157 1.908873 1.786199 2.015599 2.344452 1.917549 2.327726 2.161294 2.027401 2.651895 2.316480 2.346762 2.049816 2.325700 2.298536 1.844414 2.078970 2.235860 2.830197 2.095037 2.928077 2.770925 2.211767 2.154113 2.415966 2.176492 2.177119 2.981248 2.276895 2.231441 2.121127 2.416314 2.154124 2.130056 2.357800 2.370545 2.890539 2.546107 2.507650 2.701686 2.714451 2.687134 2.718145 2.855690 2.900905 2.986441 2.796115 2.892547 2.759769 2.914923 2.897765 2.833467 2.821551 2.898864 2.768000 2.798619 3.034773 2.603620 2.782206 2.640871 2.733066 2.705404 2.605514 2.616390 2.673104 2.553203 2.709195 2.708831 2.699676 2.706079 2.981327 2.649832 2.754884 2.801089 3.782911 3.679834 3.721587 2.923566 4.197343 13.838684 13.877447 13.880091 29.768110 57.406988 57.403894 57.413338 57.402539 57.400169 57.410472 57.406916 57.406510 57.401199 57.393038 57.371721 57.385664 57.395122 57.388913 57.380650 80.091437 80.047534 80.072157 80.070153 495.241041 1.193225405795D+03 PT2549S 2018-04-18T03:19:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.341546 -0.391209 0.055063 -0.045372 0.025264 -0.374926 -0.403465 0.454148 -0.840640 -0.677529 -0.374003 -0.373897 -0.267101 -0.224596 -0.224585 0.261764 -0.404979 -0.241521 -0.299239 -0.282260 0.194756 0.213627 0.223685 0.216971 0.283215 0.283116 0.217599 0.219322 0.223590 0.242649 0.242639 0.222489 0.230084 0.230095 0.232655 0.292886 0.270225 0.247933 0.00000 -9.99688 -9.98914 -9.95076 -9.94842 -9.92571 -9.91944 -9.91380 -9.91322 -9.90821 -9.90715 -9.90693 -9.90673 -9.90621 -9.90614 -9.88885 -7.68797 -5.71122 -5.70586 -5.69769 -0.95708 -0.91015 -0.83107 -0.78544 -0.77966 -0.73817 -0.71987 -0.70628 -0.67433 -0.66871 -0.64695 -0.61367 -0.59393 -0.58254 -0.54845 -0.54651 -0.53376 -0.52144 -0.49880 -0.48985 -0.46124 -0.45535 -0.41897 -0.41662 -0.41414 -0.41099 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0.64772 0.65487 0.67209 0.68259 0.70429 0.72132 0.72893 0.74377 0.76418 0.79337 0.80872 0.83916 0.86504 0.88575 0.90335 0.91470 0.92044 0.92991 0.93562 0.94243 0.95512 0.96203 0.97595 0.98938 1.01591 1.02745 1.02924 1.06768 1.07318 1.07624 1.08961 1.10480 1.11630 1.12118 1.13198 1.15479 1.16452 1.21016 1.22575 1.27080 1.29316 1.29831 1.30426 1.34647 1.39127 1.41936 1.44515 1.48374 1.52118 5.13787 5.15252 5.25138 7.43946 22.32534 22.35766 22.43488 22.44901 22.51686 22.52638 22.54737 22.55107 22.61794 22.62572 22.64367 22.66583 22.66686 22.67663 22.77534 31.43972 31.49743 31.51015 31.55916 191.69336 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08700 -14.06903 -14.05361 -14.00806 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74110 1.22726 0.97890 1.00684 1.09165 0.85086 1.79190 1.79301 1.80913 0.21170 0.21173 0.20941 0.61750 0.63073 0.83367 0.40809 0.43166 0.88078 1.15914 0.83107 0.82965 0.73804 0.90775 1.00099 1.19241 0.07986 0.20800 0.44180 1.15990 0.83016 0.90469 0.74271 0.84690 1.14543 0.87784 -0.01305 0.19739 0.26575 1.15964 0.83042 0.87494 0.73288 0.93912 1.10638 0.91596 -0.07638 0.24088 0.30516 1.15976 0.83033 0.88880 0.73980 1.00683 1.03461 0.88491 0.03331 0.10659 0.29038 1.17433 0.81432 0.72620 0.61494 0.90664 0.88507 0.85223 0.18053 0.15153 0.05781 1.17428 0.81423 0.72809 0.63556 0.84847 0.92201 0.90255 0.08312 0.15261 0.14921 1.17440 0.81400 0.75318 0.39898 0.88414 0.78769 0.90999 -0.17895 0.17304 -0.19343 1.17433 0.81408 0.71729 0.85805 0.90933 0.77756 0.95984 0.11058 0.14215 0.34279 1.17426 0.81440 0.72554 0.67998 0.92157 0.91624 0.86532 0.22861 0.21556 0.12824 1.17441 0.81405 0.75414 0.54897 0.91359 0.77696 0.91493 0.10397 0.21386 0.16537 1.17441 0.81405 0.75412 0.54883 0.90869 0.77935 0.91758 0.07122 0.23016 0.17830 1.17442 0.81425 0.77099 0.46110 0.91849 0.87943 0.77539 0.06003 0.15007 0.23042 1.17442 0.81415 0.75628 0.51620 0.90506 0.77679 0.92076 0.01810 0.23263 0.10720 1.17442 0.81415 0.75627 0.51630 0.90955 0.77341 0.91963 0.05050 0.20745 0.10005 1.17441 0.81418 0.78248 0.21288 0.87421 0.89148 0.78743 -0.03502 0.06456 0.17844 1.17443 0.81426 0.77173 0.54400 0.88487 0.86977 0.78786 0.05572 0.23908 0.24276 1.17443 0.81417 0.75605 0.53162 0.92590 0.77508 0.89903 0.14951 0.22279 -0.01169 1.17428 0.81423 0.74995 0.48790 0.95652 0.87997 0.81369 0.17385 0.01258 0.24070 1.17447 0.81412 0.77360 0.48560 0.86720 0.95997 0.74017 0.08844 0.16307 0.21601 0.51374 0.28962 0.51412 0.27227 0.50946 0.26698 0.50929 0.27767 0.50837 0.21026 0.50830 0.21032 0.51004 0.27577 0.51101 0.27286 0.51061 0.26655 0.51566 0.24742 0.51559 0.24685 0.51271 0.28008 0.51598 0.25743 0.51597 0.25741 0.51583 0.25522 0.48687 0.22224 0.50727 0.22093 0.51553 0.23702 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 S N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.274095 -0.388695 0.042282 -0.029005 0.024673 -0.363608 -0.410132 0.476977 -0.806016 -0.669722 -0.380243 -0.376720 -0.234578 -0.221590 -0.221726 0.254957 -0.384477 -0.236891 -0.303682 -0.282652 0.196640 0.213611 0.223557 0.213037 0.281374 0.281379 0.214190 0.216130 0.222837 0.236924 0.237565 0.207212 0.226594 0.226616 0.228946 0.290892 0.271803 0.247448 0.00000 -1.45885252e+00 -1.80252934e+00 -4.65227893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7080 -4.5816 -1.1825 6.0115 -101.1280 -129.7787 -122.8566 -2.6878 0.7921 -1.1831 16.7931 -11.8576 -4.9355 -2.6878 0.7921 -1.1831 -27.7411 -33.0186 -4.8774 -59.4210 -77.4446 -21.5795 21.5459 -20.6843 0.0275 -23.5809 -11931.2807 -2165.9971 -595.8800 -188.7789 4.9810 -145.8116 -38.9514 -19.9391 -52.2921 -2548.1965 -2221.9793 -466.2571 -34.0328 11.8649 -49.0476 0 -1198.2738017 3.558E-9 4.337E-5 12.485255,-8.8158115,-3.6694435,-1.998287,0.5889401,-0.879641 C01 [X(C15H18N4S1)] -1.4588525 -1.8025293 -0.4652279 @ 0.000166004 -0.000059814 -0.000017908 -0.000007357 0.000066557 0.000034932 0.000062964 0.000018526 -0.000008943 0.000036032 0.000119869 0.000000986 0.000064164 -0.000033773 -0.000031058 -0.000029358 -0.000030990 -0.000011689 0.000064497 0.000009357 0.000020362 0.000007047 -0.000022274 -0.000012609 -0.000044053 0.000086304 0.000026482 0.000009985 0.000008928 0.000033610 0.000006039 -0.000003049 -0.000009747 0.000009493 -0.000001458 0.000011367 -0.000168778 -0.000047619 -0.000049663 -0.000005459 0.000001637 -0.000010723 -0.000008971 -0.000003118 0.000009928 0.000072666 -0.000092772 -0.000018803 -0.000254854 -0.000071171 0.000050137 -0.000020188 0.000009888 0.000001580 -0.000025294 0.000058160 0.000016219 -0.000029241 -0.000008721 -0.000012547 0.000010292 0.000012524 -0.000003483 0.000002044 0.000009101 0.000002119 0.000001560 0.000001188 0.000000547 0.000002692 -0.000011365 0.000006168 0.000032470 -0.000000311 -0.000013872 0.000026980 0.000004931 0.000015270 0.000000739 -0.000012339 -0.000008529 0.000005224 0.000001966 -0.000021250 -0.000006374 -0.000004578 -0.000012005 0.000005835 0.000003571 -0.000001968 0.000004195 0.000004575 0.000004729 0.000033494 -0.000000867 0.000003828 -0.000003359 0.000001821 -0.000005576 -0.000004061 0.000002661 0.000006431 -0.000006519 0.000002850 -0.000000731 -0.000007319 -0.000018571 -0.000005547 0.000005818 -0.000003272 0.000004320 -0.000009049 0.000001649 0.000007637 268.2522999999998 AuxInfo=1/0/N:10,6,7,18,14,15,11,12,19,13,20,9,8,16,17,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:38SNN2N2N2CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;;s1s8;s6;s8;s8;s3s7;s11;s12;s2s4;s1s4s5;s14s15;s16;s5s19;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000295826 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H18N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.2522999999998 0 1 AuxInfo=1/0/N:10,6,7,18,14,15,11,12,19,13,20,9,8,16,17,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:38SNN2N2N2CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;;s1s8;s6;s8;s8;s3s7;s11;s12;s2s4;s1s4s5;s14s15;s16;s5s19;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8328.inp" -scrdir="/scratch/" chk=000295826-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295826 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000285 0.000049 0.041734 0.012408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.630498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1463.6594930689 244 564 244 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 268.2522999999998 AuxInfo=1/0/N:10,6,7,18,14,15,11,12,19,13,20,9,8,16,17,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:38SNN2N2N2CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;;s1s8;s6;s8;s8;s3s7;s11;s12;s2s4;s1s4s5;s14s15;s16;s5s19;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.067382 0.000000 6.354484 1.385331 0.000000 2.750477 2.321033 3.610880 0.000000 2.685365 4.176809 5.076260 2.439025 0.000000 9.688303 4.705407 3.575151 6.973931 8.514029 0.000000 8.775904 3.716701 2.453990 6.025428 7.487713 1.556027 0.000000 2.804377 6.325714 7.710821 4.415486 5.394233 10.635901 9.892029 0.000000 1.918918 4.852638 6.237121 2.909941 4.152523 9.271667 8.475062 1.509478 0.000000 9.451348 4.784297 3.771632 6.845651 8.194797 1.543400 2.585882 10.528978 9.166905 0.000000 3.610222 7.127323 8.494044 5.273340 6.158673 11.216748 10.631750 1.419228 2.544434 10.961044 0.000000 3.592662 7.156697 8.524649 5.287677 6.150150 11.518084 10.668659 1.419310 2.544927 11.553811 2.442679 0.000000 7.370865 2.311158 1.311198 4.630475 6.331740 2.550828 1.506961 8.388322 6.980696 3.145369 9.137236 9.175010 0.000000 4.810198 8.507054 9.876397 6.656168 7.431082 12.544357 11.980491 2.460817 3.844474 12.303735 1.412557 2.823014 10.482421 0.000000 4.796868 8.531754 9.902807 6.667522 7.423853 12.814968 12.013385 2.460913 3.844815 12.835402 2.823141 1.412514 10.515494 2.445885 0.000000 4.009428 1.388776 2.409374 1.369988 2.790924 5.887599 4.863314 5.771262 4.262232 5.776536 6.598759 6.617041 3.586852 7.992914 8.008013 0.000000 1.818794 3.560307 4.727168 1.361417 1.366496 8.155465 7.179621 4.225572 2.871821 7.921134 5.056550 5.054918 5.857353 6.383395 6.381996 2.320752 0.000000 5.307817 9.134946 10.516417 7.259101 7.992764 13.292015 12.620785 2.846361 4.355837 13.183246 2.449640 2.449574 11.113947 1.414519 1.414576 8.617281 6.956393 0.000000 4.548905 2.473707 2.874013 2.443943 2.447807 6.238750 5.158383 6.763258 5.285969 6.011019 7.569057 7.579616 4.184212 8.951687 8.960556 1.422130 2.731034 9.577107 0.000000 3.957449 3.704620 4.273439 2.768166 1.369831 7.619906 6.559245 6.532989 5.170007 7.298508 7.309506 7.308474 5.580673 8.634374 8.633366 2.398233 2.309844 9.229785 1.407077 0.000000 9.786986 4.889649 3.972689 7.120400 8.903251 1.109125 2.189890 10.440670 9.154650 2.184960 10.985480 11.300352 2.775114 12.263153 12.546505 6.183217 8.382345 12.994530 6.755851 8.140438 0.000000 10.712861 5.693919 4.477389 7.981829 9.421547 1.107256 2.174679 11.710321 10.336621 2.181416 12.314444 12.563894 3.480342 13.642381 13.868365 6.842017 9.137356 14.372867 7.075558 8.449621 1.774177 0.000000 8.834204 3.920052 2.537822 6.114970 7.236636 2.197654 1.105233 10.239225 8.772436 2.807954 10.999270 11.028548 2.136315 12.378679 12.404785 4.829958 7.132319 13.030506 4.811600 6.164160 3.107149 2.555016 0.000000 9.325608 4.313885 3.146775 6.597041 8.116639 2.182006 1.110087 10.330242 8.944470 3.524216 11.156464 10.989511 2.141412 12.474122 12.324935 5.487490 7.771658 13.016563 5.825612 7.213758 2.539052 2.434774 1.785437 0.000000 2.465045 4.438376 5.800261 2.738023 4.279343 8.869732 7.968246 2.187292 1.100531 8.941719 3.430690 2.726669 6.480311 4.613655 4.116515 3.989615 2.977795 4.890304 5.098753 5.146297 8.732388 9.903080 8.302885 8.323264 0.000000 2.465597 4.411731 5.774971 2.716513 4.273143 8.595013 7.943149 2.187030 1.100455 8.387959 2.719542 3.435679 6.453034 4.111499 4.617212 3.967804 2.967625 4.889752 5.082123 5.135898 8.448651 9.683297 8.282284 8.496610 1.789794 0.000000 9.574891 5.011869 3.893180 6.994459 8.036108 2.196028 2.847909 10.920800 9.508880 1.105862 11.380533 11.952309 3.545344 12.753447 13.266891 5.819280 7.948755 13.638878 5.786484 7.014759 3.108986 2.542120 2.620825 3.816221 9.307344 8.774387 0.000000 10.292107 5.758681 4.830314 7.752910 9.134020 2.197879 3.545781 11.238320 9.931048 1.105177 11.571378 12.305760 4.138769 12.880894 13.545403 6.755125 8.828507 13.813968 7.025393 8.277306 2.525860 2.526448 3.826947 4.359986 9.757351 9.087004 1.787865 0.000000 8.506108 4.057238 3.284900 5.972895 7.401081 2.202018 2.858946 9.528697 8.190001 1.105391 9.908503 10.599638 2.846869 11.247704 11.861922 5.008521 7.047407 12.160589 5.371403 6.619141 2.559516 3.109956 3.159004 3.887272 8.033671 7.369965 1.782374 1.787905 0.000000 3.665667 6.824073 8.148416 5.063319 5.960119 10.734939 10.257395 2.177832 2.746910 10.351463 1.096700 3.436319 8.791848 2.178388 3.919831 6.312290 4.895005 3.442870 7.255412 7.035713 10.524471 11.840108 10.607987 10.869626 3.750100 2.508284 10.760139 10.907721 9.273039 0.000000 3.634963 6.878328 8.204851 5.089733 5.944513 11.287638 10.325071 2.177894 2.747633 11.439851 3.436315 1.096735 8.861278 3.919741 2.178363 6.346108 4.892014 3.442859 7.274926 7.033826 11.100970 12.296879 10.661696 10.562765 2.521356 3.758398 11.810578 12.253195 10.544124 4.341743 0.000000 7.382505 2.566968 2.121942 4.735205 6.743645 2.888222 2.241045 8.022490 6.706247 3.575441 8.738134 8.783939 1.111013 10.031767 10.071870 3.953852 6.057737 10.642737 4.840249 6.184008 2.662080 3.858669 3.121870 2.599515 6.173442 6.141520 4.231753 4.398334 3.171422 8.423072 8.507081 0.000000 5.601451 9.209848 10.556035 7.409557 8.137671 13.082810 12.620840 3.450861 4.719796 12.748902 2.176695 3.918835 11.139454 1.095827 3.440132 8.713905 7.134462 2.180096 9.652587 9.327170 12.783197 14.187754 13.027427 13.166184 5.562100 4.811592 13.211182 13.256818 11.671362 2.506024 5.015560 10.676443 0.000000 5.581082 9.250283 10.599834 7.427618 8.125917 13.540871 12.676192 3.450933 4.720230 13.648788 3.918936 2.176649 11.194621 3.440132 1.095800 8.738444 7.132202 2.180180 9.667152 9.325483 13.262832 14.571887 13.071397 12.913918 4.818876 5.567493 14.081203 14.385907 12.706254 5.015624 2.505983 10.743233 4.347588 0.000000 6.349510 10.221794 11.601667 8.354406 9.033488 14.333690 13.683801 3.942186 5.451660 14.224604 3.443134 3.443142 12.177718 2.181621 2.181765 9.713040 8.029416 1.095825 10.665168 10.289855 14.007356 15.415054 14.110778 14.067213 5.966499 5.965879 14.698029 14.831597 13.197281 4.348591 4.348687 11.679344 2.513442 2.513713 0.000000 5.022985 1.031177 2.127968 2.442721 4.686619 4.923579 4.079594 5.814103 4.419759 5.093614 6.596920 6.631265 2.574421 7.939006 7.967691 2.068241 3.799586 8.548914 3.373651 4.466042 4.873529 5.957642 4.520312 4.575200 3.950766 3.922168 5.516728 5.973330 4.306998 6.331212 6.394454 2.363723 8.641234 8.687937 9.618792 0.000000 5.638587 2.756340 2.594266 3.427166 3.440154 5.651726 4.550747 7.808679 6.317565 5.437272 8.605394 8.618736 3.854974 9.997381 10.008819 2.193140 3.820657 10.635182 1.089687 2.199449 6.310182 6.383359 4.021196 5.235921 6.077171 6.059735 5.070490 6.479454 4.960219 8.257823 8.282453 4.708014 10.683521 10.702485 11.726045 3.772794 0.000000 4.776219 4.634850 4.991718 3.862621 2.091259 8.167710 7.107422 7.465067 6.160671 7.789203 8.208814 8.203382 6.298675 9.498531 9.493667 3.410455 3.290232 10.083878 2.180669 1.095289 8.794455 8.914173 6.562606 7.764746 6.169068 6.161091 7.361602 8.761953 7.196948 7.925289 7.915334 7.012668 10.166344 10.158249 11.122357 5.469651 2.560709 0.000000 C15H18N4S 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 0 268.2522999999998 AuxInfo=1/0/N:10,6,7,18,14,15,11,12,19,13,20,9,8,16,17,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:38SNN2N2N2CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;;s1s8;s6;s8;s8;s3s7;s11;s12;s2s4;s1s4s5;s14s15;s16;s5s19;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5575810 0.0995463 0.0893894 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= 12880 NPrTT= 64734 LenC2= 10005 LenP2D= 30705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.16D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1197.92957779711 -1197.97542650883 -0.045848711722 -1198.21673001131 -0.241303502481 -1198.19170694925 0.025023062063 -1198.26403008602 -0.072323136772 -1198.27338266982 -0.009352583804 -1198.27364570211 -0.000263032282 -1198.27367445009 -0.000028747987 -1198.27368422763 -0.000009777534 -1198.27377765264 -0.000093425017 -1198.27377744799 0.000000204654 -1198.27377787370 -0.000000425714 -1198.27377795359 -0.000000079891 -1198.27377798299 -0.000000029395 -1198.27377798345 -0.000000000464 -1198.27377798354 -0.000000000087 -1198.27377798355 -0.000000000007 -1198.27377798 17 1.193225560067e+03 -5.733549822426e+03 1.878390991306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085336. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 6.72D+02 1.32D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.31D+02 2.42D+00. 114 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 6.94D-01 8.49D-02. 114 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 6.55D-04 2.12D-03. 79 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.57D-07 3.39D-05. 14 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.31D-11 3.12D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.02D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 551 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.656 -0.703 200.557 9.303 5.560 146.787 563.245 14.836 391.161 24.814 20.206 269.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2467.400S 2018-04-18T03:29:29.000+02:00 -88.08700 -14.06903 -14.05361 -14.00806 -13.99755 -9.99688 -9.98913 -9.95076 -9.94842 -9.92570 -9.91944 -9.91380 -9.91322 -9.90821 -9.90714 -9.90693 -9.90672 -9.90621 -9.90613 -9.88885 -7.68797 -5.71122 -5.70586 -5.69769 -0.95707 -0.91015 -0.83107 -0.78544 -0.77966 -0.73816 -0.71987 -0.70628 -0.67433 -0.66870 -0.64695 -0.61367 -0.59393 -0.58254 -0.54845 -0.54651 -0.53376 -0.52144 -0.49880 -0.48985 -0.46124 -0.45535 -0.41897 -0.41662 -0.41413 -0.41099 -0.40685 -0.40102 -0.39709 -0.37484 -0.37398 -0.37060 -0.36460 -0.35579 -0.35130 -0.34786 -0.32332 -0.31608 -0.30759 -0.30335 -0.29907 -0.29894 -0.29055 -0.28607 -0.27275 -0.25251 -0.24744 -0.22669 -0.21919 -0.20638 -0.20342 -0.19120 -0.07119 -0.06064 -0.04800 -0.03798 -0.03024 0.00876 0.04686 0.05303 0.08006 0.08437 0.09256 0.09703 0.10040 0.10476 0.11235 0.12484 0.12563 0.12818 0.13302 0.13699 0.13834 0.14642 0.15528 0.15582 0.16153 0.16226 0.16507 0.16641 0.17107 0.18639 0.19027 0.19757 0.21511 0.21597 0.21693 0.23287 0.24119 0.24908 0.25368 0.26118 0.26281 0.26548 0.26694 0.27793 0.28431 0.28819 0.29279 0.29504 0.30646 0.31301 0.32223 0.32414 0.32825 0.33147 0.33462 0.34234 0.34360 0.35338 0.35755 0.35868 0.36524 0.36897 0.37179 0.37711 0.38885 0.39085 0.39906 0.40094 0.40619 0.40854 0.41508 0.42493 0.43120 0.43536 0.44388 0.45092 0.45291 0.45899 0.46759 0.47534 0.49744 0.49992 0.51773 0.53148 0.55849 0.56307 0.58999 0.59280 0.60361 0.60560 0.60972 0.62000 0.62404 0.63070 0.63717 0.64773 0.65487 0.67209 0.68259 0.70429 0.72133 0.72893 0.74377 0.76418 0.79337 0.80872 0.83917 0.86505 0.88575 0.90335 0.91470 0.92043 0.92991 0.93561 0.94244 0.95512 0.96202 0.97596 0.98939 1.01593 1.02746 1.02925 1.06769 1.07319 1.07624 1.08961 1.10482 1.11630 1.12118 1.13198 1.15479 1.16453 1.21016 1.22575 1.27080 1.29316 1.29832 1.30426 1.34646 1.39127 1.41936 1.44515 1.48375 1.52119 5.13788 5.15252 5.25138 7.43946 22.32534 22.35767 22.43488 22.44902 22.51686 22.52638 22.54736 22.55108 22.61794 22.62572 22.64367 22.66583 22.66686 22.67663 22.77534 31.43972 31.49743 31.51016 31.55916 191.69336 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 S N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.274136 -0.388684 0.042248 -0.029039 0.024676 -0.363593 -0.410116 0.477069 -0.806061 -0.669706 -0.380259 -0.376762 -0.234528 -0.221569 -0.221746 0.254965 -0.384440 -0.236908 -0.303709 -0.282660 0.196632 0.213606 0.223548 0.213029 0.281381 0.281387 0.214185 0.216128 0.222828 0.236923 0.237559 0.207184 0.226585 0.226622 0.228951 0.290894 0.271805 0.247440 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 S N N N N C C C C C C C C C C C C C C C 0.274136 -0.097789 0.042248 -0.029039 0.024676 0.046645 0.026460 0.477069 -0.243293 -0.016565 -0.143336 -0.139203 -0.027344 0.005016 0.004876 0.254965 -0.384440 -0.007957 -0.031904 -0.035221 0.00000 -1.50334448e+00 -1.78711739e+00 -3.73982400e-01 3.59655940e+02 -7.03359826e-01 2.00556947e+02 9.30253150e+00 5.55962413e+00 1.46786873e+02 -4.7132 -2.4602 -0.0025 -0.0023 -0.0013 4.8793 13.9128 20.7023 26.9336 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6815 20.6783 26.8940 34.8985 43.0169 69.5462 81.5941 88.1114 112.5507 137.8805 158.3574 213.6032 216.0109 222.6589 245.0687 259.6131 308.8592 324.8548 342.8026 357.9377 401.7992 429.5242 431.1189 467.9548 479.0953 549.1053 560.7402 613.9964 616.7710 626.4449 650.1309 659.3845 702.6515 727.2981 767.5162 772.7204 778.2407 809.4593 832.6325 845.7929 852.8673 878.5205 889.3719 902.6822 917.8188 926.7297 928.7670 970.0942 977.1657 983.6726 989.7871 996.3411 1026.0980 1062.0557 1065.0900 1072.8669 1077.9126 1104.5416 1122.5004 1156.0753 1172.6479 1181.0686 1188.0030 1218.0370 1218.6418 1242.7157 1252.4671 1260.9109 1290.0999 1309.9110 1324.4054 1328.9978 1334.4694 1347.9087 1383.7424 1384.3210 1394.5150 1439.7763 1445.7936 1450.6974 1470.1179 1475.7325 1483.3621 1483.5887 1501.3040 1539.4186 1561.6280 1593.2777 1611.5984 1614.2029 2959.5777 2966.9424 2977.9442 2980.8134 3029.0523 3047.6997 3058.2213 3077.7664 3078.8084 3121.6291 3121.7998 3124.9626 3136.7290 3144.6212 3148.1819 3164.6712 3211.4772 3401.2895 4.1107 3.7152 4.5097 4.3150 4.1303 5.0184 3.5431 3.7336 4.4340 2.0656 4.9949 5.6651 1.8067 4.2222 3.3245 3.0857 4.4294 2.2521 2.5873 5.5974 2.8065 3.3619 9.1709 2.4520 3.8991 4.6020 5.7398 1.5496 6.3244 6.3835 2.8459 5.0348 1.6469 6.0287 5.1843 1.2634 2.1877 3.8948 2.0898 1.4244 1.2492 2.3166 1.5247 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