Gaussian 09 GINC-KIMIK2073 CBGUSER 000158188 EM64L-G09RevD.01 2-Sep-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 284.3145999999998 0 1 AuxInfo=1/0/N:16,20,18,19,14,15,12,13,9,10,8,6,7,5,11,17,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:34SSN2N2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;;s3s7;s5;s5;s1s4s5;s6s9;s6s10;s7;s7;s6;s2s3s4;s14;s15;s18s19;s8;s8;s9;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26396.inp" -scrdir="/scratch/" chk=000158188.chk nprocshared=4 mem=3GB #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 000158188 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 32 32 14 14 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 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 13 14 14 15 15 16 16 16 18 18 19 19 20 2 11 17 8 17 11 17 9 10 11 12 13 16 8 14 15 21 22 12 23 13 24 25 26 18 27 19 28 29 30 31 20 32 20 33 34 2.0339 1.7602 1.7473 1.4565 1.2896 1.2999 1.372 1.3949 1.3948 1.4844 1.3948 1.3948 1.4914 1.503 1.3892 1.3891 1.0992 1.099 1.3948 1.0867 1.3949 1.0851 1.0869 1.0869 1.3948 1.0865 1.3948 1.0864 1.0953 1.0954 1.0944 1.3949 1.0861 1.3948 1.0861 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 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 2 1 8 11 9 9 10 12 12 13 8 8 14 3 3 3 7 7 21 5 5 12 5 5 13 1 1 4 6 6 9 6 6 10 7 7 18 7 7 19 6 6 6 29 29 30 2 2 3 14 14 20 15 15 20 18 18 19 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 17 17 17 10 11 11 13 16 16 14 15 15 7 21 22 21 22 22 12 23 23 13 24 24 4 5 5 9 25 25 10 26 26 18 27 27 19 28 28 29 30 31 30 31 31 3 4 4 20 32 32 20 33 33 19 34 34 94.2596 92.9864 114.474 115.1519 119.9923 119.9888 120.0188 119.9929 120.0185 119.9886 119.5845 119.5966 120.8189 111.857 111.5742 112.0049 106.7853 106.1167 108.1892 120.0031 121.3689 118.6271 120.0025 122.9144 117.0703 118.8821 119.4782 121.6331 120.0074 120.6769 119.3154 120.0018 120.6465 119.3514 119.5889 121.0565 119.3545 119.5839 121.0709 119.3449 111.1379 111.1535 110.0678 106.9863 108.7113 108.6831 120.56 118.7177 120.7223 120.01 120.004 119.986 120.013 119.9996 119.9873 119.9852 120.0044 120.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 2 2 1 1 17 17 17 8 8 17 17 11 11 10 10 11 11 9 9 11 11 9 9 10 10 13 13 16 16 12 12 16 16 12 12 12 13 13 13 14 14 14 15 15 15 8 8 15 15 8 8 14 14 5 5 23 23 5 5 24 24 7 7 27 27 7 7 28 28 14 14 32 32 15 15 33 33 1 1 1 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 2 11 11 17 17 8 8 8 17 17 11 11 17 17 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 8 8 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 17 4 5 3 4 7 21 22 2 4 1 5 2 3 12 23 12 23 13 24 13 24 1 4 1 4 9 25 9 25 10 26 10 26 29 30 31 29 30 31 3 21 22 3 21 22 18 27 18 27 19 28 19 28 6 25 6 25 6 26 6 26 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 -0.2939 0.4964 179.5723 -179.8138 0.1327 -177.6863 62.7625 -58.6934 -0.057 179.9976 -0.4859 -179.541 0.1843 -179.8693 0.0047 -179.6473 179.9337 0.2816 -0.0052 -178.6679 -179.9342 1.4032 -159.9981 19.0515 19.9308 -161.0196 -0.0062 179.8073 179.9892 -0.1973 0.0057 179.8211 -179.9897 -0.1743 -149.0601 -30.0181 90.4482 30.9352 149.9772 -89.5564 -90.0047 32.3265 147.575 89.9954 -147.6735 -32.425 -179.9936 0.1626 0.0064 -179.8374 179.9903 -0.1781 -0.0096 179.822 0.001 -179.8151 179.6625 -0.1535 0.0 -179.8178 178.7392 -1.0785 -0.0071 -179.9515 179.8394 -0.105 0.0136 179.9525 -179.821 0.1179 0.0111 -179.9682 179.9555 -0.0238 -0.0143 179.9649 -179.9532 0.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61186 LenC2= 9612 LenP2D= 29638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.92D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00186 0.00748 0.00862 0.01412 0.01624 0.01720 0.01795 0.02037 0.02104 0.02140 0.02152 0.02157 0.02158 0.02158 0.02159 0.02161 0.02167 0.02170 0.02185 0.02201 0.02218 0.02442 0.02496 0.02604 0.03358 0.03487 0.03760 0.06145 0.07149 0.07323 0.07427 0.11366 0.12886 0.14753 0.15245 0.15914 0.15969 0.15994 0.16000 0.16001 0.16005 0.16008 0.16024 0.16063 0.16123 0.16177 0.19180 0.21875 0.22018 0.22025 0.22193 0.23054 0.23270 0.24005 0.24982 0.24998 0.25196 0.25401 0.26167 0.27232 0.28046 0.29418 0.33474 0.33756 0.34051 0.34198 0.34211 0.34274 0.34552 0.34960 0.35177 0.35189 0.35201 0.35250 0.35264 0.35274 0.35327 0.35451 0.36005 0.38313 0.42197 0.42566 0.42892 0.42972 0.45259 0.46172 0.46386 0.46553 0.46570 0.46905 0.47056 0.48659 0.49465 0.65262 0.73099 RFO step: Lambda=-4.08121278D-08. 1 2 3 0.00166157 0.00000154 0.00000000 0.00000090 0.00000006 0.00000006 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 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 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 4.25154 3.54427 3.81745 2.77286 2.42452 2.46971 2.60087 2.69143 2.68512 2.77996 2.68653 2.68417 2.86520 2.88366 2.67237 2.67854 2.10591 2.10717 2.65618 2.06755 2.65944 2.07340 2.07180 2.07129 2.67245 2.06728 2.66841 2.07521 2.08560 2.08621 2.09313 2.67113 2.07132 2.67405 2.07107 2.07089 1.60754 1.59493 2.12007 2.16825 2.07270 2.07674 2.13374 2.06067 2.11095 2.11142 2.12027 2.08202 2.08087 1.96281 1.91477 1.91507 1.91114 1.90873 1.84776 2.10007 2.06753 2.11558 2.10229 2.10122 2.07965 2.09568 2.04201 2.14548 2.11617 2.08284 2.08418 2.11444 2.08368 2.08506 2.09889 2.06816 2.11613 2.10411 2.09205 2.08703 1.94863 1.94688 1.93273 1.88939 1.87242 1.87033 2.10417 1.95837 2.22064 2.10104 2.08854 2.09361 2.09558 2.09155 2.09605 2.08588 2.09972 2.09758 -0.00407 0.00402 3.14015 -3.13816 0.00465 -3.12711 1.02458 -0.99848 0.00585 -3.13716 -0.00115 -3.13695 -0.00310 3.13980 -0.00279 3.13658 3.13979 -0.00403 0.00245 -3.13152 -3.14016 0.00906 -3.09899 0.03698 0.04362 -3.10359 0.00712 -3.13361 -3.11679 0.02567 -0.00746 3.13215 3.11644 -0.02713 -2.68478 -0.56823 1.51320 0.47502 2.59157 -1.61019 0.06152 2.19507 -2.07070 -3.08680 -0.95325 1.06416 3.13381 -0.01168 -0.00105 3.13664 -3.13407 0.00813 0.00095 -3.14003 -0.00207 3.13865 -3.14138 -0.00065 0.00276 -3.13685 3.13682 -0.00279 0.00042 3.14108 -3.13716 0.00349 -0.00020 -3.14082 3.14078 0.00016 0.00033 3.14095 -3.14032 0.00029 -0.00044 -3.14106 3.14017 -0.00044 0.00001 -0.00003 -0.00003 -0.00004 -0.00002 0.00004 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00014 -0.00018 -0.00004 0.00005 0.00002 0.00003 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00005 0.00001 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00011 -0.00005 0.00000 -0.00001 0.00001 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0.00000 0.00006 0.00010 -0.00008 -0.00014 -0.00012 -0.00017 0.00009 0.00015 0.00005 0.00011 0.00007 -0.00010 -0.00006 -0.00004 -0.00003 0.00005 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00007 -0.00003 0.00004 -0.00005 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00008 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00025 0.00017 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00025 -0.00022 0.00004 -0.00016 -0.00031 0.00124 0.00138 0.00142 -0.00021 -0.00004 0.00002 -0.00026 0.00024 0.00008 -0.00002 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0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00008 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00019 0.00022 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00003 0.00002 -0.00007 0.00005 0.00050 -0.00045 -0.00001 -0.00043 -0.00062 0.00192 0.00217 0.00205 -0.00025 -0.00003 0.00004 -0.00043 0.00048 0.00028 0.00010 0.00007 0.00014 0.00011 -0.00011 -0.00038 -0.00016 -0.00042 -0.00261 -0.00215 -0.00257 -0.00211 -0.00009 -0.00007 -0.00003 -0.00001 0.00007 0.00013 0.00001 0.00007 0.00011 0.00010 0.00010 0.00018 0.00017 0.00017 -0.00166 -0.00181 -0.00183 -0.00146 -0.00162 -0.00163 0.00026 0.00028 0.00007 0.00008 -0.00027 -0.00031 -0.00008 -0.00012 0.00000 -0.00001 0.00004 0.00002 0.00003 -0.00003 0.00029 0.00023 -0.00007 0.00007 -0.00008 0.00006 0.00010 -0.00001 0.00014 0.00003 0.00009 -0.00003 -0.00006 -0.00017 -0.00010 0.00001 0.00001 0.00012 4.25157 3.54404 3.81721 2.77278 2.42455 2.46978 2.60092 2.69142 2.68516 2.78002 2.68653 2.68416 2.86520 2.88376 2.67229 2.67863 2.10587 2.10724 2.65619 2.06755 2.65942 2.07341 2.07181 2.07130 2.67247 2.06729 2.66837 2.07523 2.08560 2.08621 2.09313 2.67109 2.07133 2.67410 2.07108 2.07090 1.60756 1.59491 2.12004 2.16818 2.07268 2.07673 2.13378 2.06066 2.11096 2.11142 2.12047 2.08179 2.08091 1.96281 1.91475 1.91518 1.91096 1.90877 1.84782 2.10008 2.06754 2.11557 2.10229 2.10124 2.07963 2.09569 2.04208 2.14540 2.11617 2.08284 2.08418 2.11445 2.08369 2.08504 2.09886 2.06797 2.11635 2.10409 2.09207 2.08702 1.94863 1.94687 1.93275 1.88940 1.87242 1.87033 2.10417 1.95843 2.22058 2.10105 2.08857 2.09357 2.09556 2.09155 2.09608 2.08590 2.09965 2.09763 -0.00357 0.00357 3.14015 -3.13859 0.00403 -3.12519 1.02675 -0.99643 0.00559 -3.13719 -0.00111 -3.13738 -0.00262 3.14008 -0.00269 3.13665 3.13993 -0.00392 0.00233 -3.13189 -3.14032 0.00864 -3.10159 0.03483 0.04106 -3.10570 0.00703 -3.13368 -3.11681 0.02567 -0.00738 3.13229 3.11645 -0.02706 -2.68466 -0.56813 1.51330 0.47520 2.59174 -1.61002 0.05987 2.19326 -2.07253 -3.08826 -0.95486 1.06253 3.13407 -0.01140 -0.00099 3.13672 -3.13434 0.00782 0.00087 -3.14015 -0.00207 3.13864 -3.14134 -0.00063 0.00279 -3.13688 3.13711 -0.00256 0.00035 3.14115 -3.13725 0.00355 -0.00011 -3.14083 3.14092 0.00019 0.00042 3.14092 -3.14038 0.00012 -0.00054 -3.14104 3.14018 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000011 0.008446 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.774325e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 13 14 14 15 15 16 16 16 18 18 19 19 20 2 11 17 8 17 11 17 9 10 11 12 13 16 8 14 15 21 22 12 23 13 24 25 26 18 27 19 28 29 30 31 20 32 20 33 34 2.2498 1.8755 2.0201 1.4673 1.283 1.3069 1.3763 1.4242 1.4209 1.4711 1.4216 1.4204 1.5162 1.526 1.4142 1.4174 1.1144 1.1151 1.4056 1.0941 1.4073 1.0972 1.0964 1.0961 1.4142 1.094 1.4121 1.0982 1.1037 1.104 1.1076 1.4135 1.0961 1.415 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 8 11 9 9 10 12 12 13 8 8 14 3 3 3 7 7 21 5 5 12 5 5 13 1 1 4 6 6 9 6 6 10 7 7 18 7 7 19 6 6 6 29 29 30 2 2 3 14 14 20 15 15 20 18 18 19 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 17 17 17 10 11 11 13 16 16 14 15 15 7 21 22 21 22 22 12 23 23 13 24 24 4 5 5 9 25 25 10 26 26 18 27 27 19 28 28 29 30 31 30 31 31 3 4 4 20 32 32 20 33 33 19 34 34 92.1051 91.3826 121.471 124.2313 118.7572 118.9882 122.2546 118.0679 120.9488 120.9753 121.4827 119.2912 119.225 112.4606 109.7083 109.7257 109.5004 109.3622 105.8691 120.3252 118.4607 121.2141 120.4523 120.3913 119.155 120.0735 116.9988 122.9269 121.2473 119.3377 119.415 121.1486 119.3862 119.4651 120.2575 118.497 121.2451 120.5568 119.8654 119.5778 111.6486 111.5481 110.7372 108.2543 107.2815 107.1618 120.5601 112.2065 127.2333 120.3806 119.6645 119.9549 120.0679 119.8371 120.0949 119.5122 120.3051 120.1827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 2 2 1 1 17 17 17 8 8 17 17 11 11 10 10 11 11 9 9 11 11 9 9 10 10 13 13 16 16 12 12 16 16 12 12 12 13 13 13 14 14 14 15 15 15 8 8 15 15 8 8 14 14 5 5 23 23 5 5 24 24 7 7 27 27 7 7 28 28 14 14 32 32 15 15 33 1 1 1 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 2 11 11 17 17 8 8 8 17 17 11 11 17 17 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 8 8 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 17 4 5 3 4 7 21 22 2 4 1 5 2 3 12 23 12 23 13 24 13 24 1 4 1 4 9 25 9 25 10 26 10 26 29 30 31 29 30 31 3 21 22 3 21 22 18 27 18 27 19 28 19 28 6 25 6 25 6 26 6 26 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 -0.2332 0.2301 179.9176 -179.8033 0.2661 -179.1703 58.7039 -57.2089 0.335 -179.7458 -0.0656 -179.7339 -0.1776 179.8975 -0.1598 179.7128 179.8965 -0.231 0.1402 -179.4228 -179.9179 0.519 -177.5588 2.119 2.4995 -177.8227 0.4077 -179.5425 -178.5788 1.471 -0.4272 179.4592 178.5589 -1.5546 -153.8265 -32.5571 86.6998 27.2166 148.486 -92.2571 3.525 125.7685 -118.6423 -176.8605 -54.6171 60.9721 179.5543 -0.669 -0.0604 179.7162 -179.5691 0.466 0.0542 -179.9107 -0.1186 179.8316 -179.9876 -0.0374 0.1582 -179.7281 179.7266 -0.1597 0.0243 179.9706 -179.7462 0.2002 -0.0115 -179.9556 179.9535 0.0094 0.0189 179.963 -179.9273 0.0168 -0.0252 -179.9693 179.9187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.3145999999998 AuxInfo=1/0/N:16,20,18,19,14,15,12,13,9,10,8,6,7,5,11,17,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:34SSN2N2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;;s3s7;s5;s5;s1s4s5;s6s9;s6s10;s7;s7;s6;s2s3s4;s14;s15;s18s19;s8;s8;s9;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.033888 0.000000 4.020493 2.647157 0.000000 2.645392 2.690610 2.313745 0.000000 2.805895 4.243121 4.741873 2.432499 0.000000 5.363846 7.012034 7.369709 5.078077 2.789829 0.000000 6.124519 4.289350 2.451654 4.765076 7.191308 9.809735 0.000000 4.647246 2.787145 1.456511 3.606130 5.964942 8.679543 1.503045 0.000000 4.071278 5.224171 5.090487 2.890576 1.394853 2.415937 7.500735 6.458574 0.000000 3.101540 4.929374 5.913698 3.662465 1.394828 2.416001 8.332335 7.023220 2.415841 0.000000 1.760168 2.786882 3.449042 1.299872 1.484388 4.274216 5.862970 4.557785 2.493758 2.494113 0.000000 5.198362 6.547718 6.467248 4.276614 2.415933 1.394797 8.860989 7.847824 1.394783 2.789561 3.775015 0.000000 4.479785 6.315143 7.133405 4.832038 2.416019 1.394818 9.575272 8.318811 2.789603 1.394914 3.775365 2.415791 0.000000 6.934738 5.143969 3.278140 5.497571 7.893202 10.440357 1.389179 2.500136 8.065410 9.105194 6.617960 9.402028 10.307949 0.000000 6.882964 5.095219 3.278187 5.474090 7.859753 10.414216 1.389136 2.500252 8.165260 8.956643 6.579330 9.487339 10.176520 2.415957 0.000000 6.806418 8.497891 8.815537 6.541795 4.281270 1.491442 11.243478 10.147562 3.781937 3.781785 5.765658 2.500255 2.499898 11.847101 11.823587 0.000000 2.749554 1.747297 1.289594 1.372041 3.655506 6.390526 3.619375 2.311010 4.248269 4.734554 2.255702 5.637780 6.012827 4.440252 4.414494 7.868500 0.000000 8.295344 6.502331 4.506759 6.721770 9.123109 11.590910 2.405967 3.781846 9.192786 10.368950 7.897763 10.491155 11.535779 1.394775 2.789644 12.963996 5.733384 0.000000 8.252172 6.463880 4.506840 6.702647 9.094261 11.567452 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6.467324 4.281027 2.454728 1.421649 8.822170 7.906755 1.405590 2.817718 3.788796 0.000000 4.517162 6.542753 7.278643 4.896101 2.454883 1.420400 9.764675 8.562673 2.819587 1.407314 3.815782 2.436979 0.000000 7.149587 5.511794 2.830163 4.995267 7.355152 9.711516 1.414157 2.565610 7.248995 8.710701 6.278220 8.505050 9.776748 0.000000 7.572664 5.475908 3.800414 6.173324 8.610613 11.262963 1.417420 2.540487 8.853758 9.821428 7.288868 10.212718 11.060009 2.442588 0.000000 6.934773 8.780525 8.924057 6.629926 4.378182 1.516196 11.329085 10.331448 3.853187 3.853334 5.848784 2.556748 2.556008 11.057224 12.704662 0.000000 3.059711 2.020107 1.283000 1.376322 3.732097 6.503470 3.697470 2.401009 4.249473 4.904387 2.371917 5.655027 6.161876 4.107787 4.917066 7.997315 0.000000 8.563773 6.893147 4.243674 6.360962 8.674963 10.912872 2.452602 3.861701 8.457260 10.051697 7.655610 9.649265 11.068581 1.414202 2.818840 12.204928 5.519768 0.000000 8.919378 6.864016 4.944606 7.322595 9.761909 12.313670 2.457248 3.845963 9.867492 11.027710 8.503875 11.183594 12.216459 2.825808 1.412061 13.714995 6.146006 2.443552 0.000000 9.362673 7.481477 5.126889 7.407173 9.794801 12.158678 2.841644 4.367377 9.695678 11.135654 8.668445 10.933833 12.224639 2.453544 2.449184 13.489503 6.402081 1.413501 1.415047 0.000000 5.004068 2.952622 2.120812 4.042275 6.343622 9.114514 2.169282 1.114400 6.849102 7.426779 4.945906 8.242825 8.728368 3.315122 2.800600 10.599128 2.724031 4.511253 4.148340 4.850212 0.000000 4.987257 2.923935 2.121539 4.037908 6.339872 9.117862 2.167996 1.115067 6.864125 7.409092 4.937531 8.258199 8.716102 3.273580 2.841896 10.609898 2.715283 4.477058 4.172388 4.842805 1.778999 0.000000 4.539772 5.319447 4.412368 2.522383 2.170420 3.460024 6.683464 5.876064 1.094102 3.433085 2.678363 2.183276 3.913561 6.323476 8.086192 4.738513 3.804150 7.475386 9.015936 8.751684 6.294553 6.322581 0.000000 2.627321 4.840880 6.300191 4.079427 2.190945 3.448096 8.738862 7.362873 3.449619 1.097198 2.777093 3.914779 2.165380 9.047737 9.903013 4.720588 5.044280 10.429430 11.178838 11.420826 7.400118 7.366672 4.346848 0.000000 6.299289 7.580584 6.922578 4.929077 3.444401 2.179539 9.150959 8.387019 2.165955 3.914056 4.659553 1.096352 3.432470 8.669825 10.561535 2.760293 6.269534 9.706653 11.428225 11.045346 8.783360 8.808373 2.511121 5.011115 0.000000 5.074744 7.228459 8.232493 5.860103 3.443797 2.178722 10.720421 9.463960 3.915649 2.167822 4.697586 3.432742 1.096082 10.796542 11.984617 2.760382 7.068408 12.107227 13.177084 13.237483 9.581661 9.560859 5.009587 2.481000 4.341889 0.000000 6.643689 5.288595 2.415207 4.242735 6.500279 8.731372 2.161667 2.754109 6.273171 7.888406 5.548094 7.488576 8.880984 1.093959 3.426386 10.044314 3.595653 2.191267 3.919617 3.451640 3.567863 3.505772 5.309453 8.318028 7.609416 9.924392 0.000000 7.450458 5.246248 4.171558 6.447563 8.838381 11.589475 2.182941 2.737156 9.244966 9.954974 7.442088 10.633926 11.255583 3.439203 1.098155 13.065626 5.107810 3.916982 2.175015 3.441372 2.702257 2.783837 8.572246 9.915901 11.077721 12.121506 4.332651 0.000000 7.213544 9.193968 9.599477 7.257687 4.899651 2.179802 12.040408 10.970699 4.617913 4.103689 6.352260 3.439465 2.712794 11.843335 13.396528 1.103651 8.599783 13.028434 14.454515 14.288854 11.229959 11.161228 5.578298 4.790914 3.768370 2.498508 10.851931 13.701119 0.000000 7.600614 9.309649 9.162752 6.965840 4.898932 2.178797 11.493549 10.602935 4.115501 4.604641 6.339959 2.732718 3.421466 11.098105 12.893381 1.103974 8.339896 12.170356 13.827068 13.498297 10.964103 10.895760 4.834737 5.544727 2.536638 3.740776 10.049521 13.332323 1.788882 0.000000 7.374770 9.211693 9.339897 7.074592 4.869129 2.171404 11.725535 10.741905 4.327930 4.356419 6.310926 3.062869 3.101951 11.446328 13.092962 1.107636 8.429018 12.578019 14.092830 13.859629 10.925751 11.105294 5.163997 5.188545 3.158257 3.227237 10.438241 13.454720 1.780786 1.779676 0.000000 9.152524 7.652944 4.862767 6.752940 8.937968 10.965671 3.442524 4.739814 8.547315 10.344189 8.059327 9.640759 11.258812 2.176176 3.914926 12.177034 6.095276 1.096096 3.438248 2.178677 5.429301 5.381722 7.509736 10.822220 9.574436 12.324642 2.524178 5.013073 13.042623 12.051292 12.538804 0.000000 9.736535 7.604755 5.923724 8.306073 10.747585 13.345209 3.447577 4.715807 10.908932 11.982084 9.450576 12.238532 13.201350 3.921757 2.176004 14.760650 7.080327 3.438823 1.095964 2.181464 4.886078 4.925716 10.078282 12.078647 12.504955 14.141461 5.015523 2.499401 15.485346 14.893723 15.134718 4.347052 0.000000 10.449553 8.577226 6.192484 8.437648 10.799909 13.089359 3.937513 5.463225 10.630787 12.157501 9.712026 11.829771 13.214025 3.447266 3.442900 14.385721 7.472200 2.182245 2.182326 1.095869 5.924278 5.916171 9.654594 12.473854 11.876847 14.240600 4.361026 4.346301 15.208762 14.346764 14.746163 2.513786 2.515559 0.000000 0.6338849 0.1026029 0.0884279 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 12246 NPrTT= 61186 LenC2= 9505 LenP2D= 29224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.93D-04 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1522.00510911562 -1521.22046934321 0.784639772410 -1522.24448914051 -1.024019797305 -1522.48491072516 -0.240421584647 -1522.50905633208 -0.024145606917 -1522.52159605014 -0.012539718067 -1522.52258048661 -0.000984436466 -1522.52282276322 -0.000242276607 -1522.52285009517 -0.000027331956 -1522.52285573532 -0.000005640148 -1522.52302357486 -0.000167839538 -1522.52302381219 -0.000000237332 -1522.52302110375 0.000002708438 -1522.52302723695 -0.000006133204 -1522.52302754668 -0.000000309723 -1522.52302755192 -0.000000005246 -1522.52302755222 -0.000000000296 -1522.52302755228 -0.000000000058 -1522.52302755227 0.000000000006 -1522.52302755 19 1.518512032779e+03 -6.766747514667e+03 2.132326290895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42711384e+00 3.33384513e-01 5.61424024e-02 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 16 16 7 7 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 -0.086642051 0.048890643 0.003160278 0.064442377 0.061920359 0.004232359 0.014446304 -0.012469313 -0.001018750 -0.010152585 -0.006870112 -0.000002880 0.026712152 0.020929954 0.000167280 -0.015598566 -0.006827700 -0.002532950 -0.018219683 0.009313659 0.002010017 0.017612196 -0.006998014 -0.000761020 0.003831363 -0.017988048 0.005272050 -0.013758172 0.009466158 -0.003201473 -0.027512928 -0.039754876 -0.002484400 0.009700385 -0.004026544 0.002651798 0.001655069 0.009742171 -0.001718893 0.004638660 -0.003369658 0.011216628 0.004297661 -0.000870661 -0.011813117 -0.006191188 -0.004096240 -0.004472655 0.023849516 -0.059879911 -0.003276501 0.005156574 -0.004834322 0.010668132 0.004819466 -0.002458529 -0.011507167 0.011116554 -0.006884076 -0.000876951 -0.004801737 0.007996856 0.007417743 -0.005553082 0.009827074 -0.005825483 0.007333424 0.001144978 0.000062722 0.005846505 0.007323337 -0.001098281 -0.002009351 -0.005519748 0.000742709 -0.005447126 0.001943671 -0.001792287 -0.004408029 0.002056353 0.004962827 -0.004565933 0.003065194 -0.004359763 -0.005202300 0.003274460 -0.001799140 -0.001070797 -0.006028270 0.001180131 -0.006359349 -0.000895252 0.005724627 0.003153916 -0.002451100 0.005509748 0.002985872 -0.001231656 -0.005977259 0.005894882 -0.003440838 -0.000460080 0.086642051 0.017103922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1522.57564015910 -1522.57566877829 -0.000028619183 -1522.57566855326 0.000000225024 -1522.57566886834 -0.000000315080 -1522.57566895128 -0.000000082935 -1522.57566896730 -0.000000016023 -1522.57566896790 -0.000000000603 -1522.57566896794 -0.000000000037 -1522.57566896793 0.000000000006 -1522.57566897 9 1.516624782168e+03 -6.670481667023e+03 2.085485033199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.137052 -88.119665 -14.035048 -14.011312 -10.008538 -10.007631 -9.945915 -9.943433 -9.940823 -9.932649 -9.926167 -9.924832 -9.922794 -9.912026 -9.908693 -9.901694 -9.900738 -9.899498 -9.899181 -9.893333 -7.736427 -7.718305 -5.760174 -5.755105 -5.745560 -5.743621 -5.736304 -5.727081 -0.915270 -0.857352 -0.802972 -0.771396 -0.742553 -0.726474 -0.702909 -0.695920 -0.672215 -0.666611 -0.634766 -0.622370 -0.588659 -0.565069 -0.548971 -0.540141 -0.520564 -0.497363 -0.461844 -0.452699 -0.450764 -0.430413 -0.424120 -0.419748 -0.403619 -0.399104 -0.393596 -0.392693 -0.385161 -0.381975 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1.516624782168D+03 PT11224.300S Sat Sep 2 05:01:35 2017 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 S S N N 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 0.103107 0.127964 0.104097 0.149965 0.539232 0.469453 0.537615 -0.658282 -0.360140 -0.346042 -0.397138 -0.403999 -0.413138 -0.417270 -0.417985 -0.808235 -0.452391 -0.236254 -0.235905 -0.243033 0.238546 0.233661 0.280995 0.243582 0.246869 0.244503 0.238823 0.238684 0.228522 0.230077 0.243061 0.229607 0.229647 0.231799 0.00000 -10.00763 -9.94592 -9.94343 -9.94082 -9.93265 -9.92617 -9.92483 -9.92279 -9.91203 -9.90869 -9.90169 -9.90074 -9.89950 -9.89918 -9.89333 -7.73643 -7.71831 -5.76017 -5.75510 -5.74556 -5.74362 -5.73630 -5.72708 -0.91527 -0.85735 -0.80297 -0.77140 -0.74255 -0.72647 -0.70291 -0.69592 -0.67221 -0.66661 -0.63477 -0.62237 -0.58866 -0.56507 -0.54897 -0.54014 -0.52056 -0.49736 -0.46184 -0.45270 -0.45076 -0.43041 -0.42412 -0.41975 -0.40362 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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 0.74118 1.22713 0.98044 1.00553 1.10115 0.92563 1.78806 1.79488 1.80856 0.21280 0.21146 0.20970 0.55081 0.65163 0.82308 0.52548 0.50360 0.88795 0.74120 1.22711 0.98057 1.00619 1.10471 0.89513 1.78425 1.79687 1.80941 0.21388 0.21168 0.21015 0.49605 0.66882 0.82718 0.45535 0.64909 0.95599 1.15968 0.83040 0.88182 0.70466 0.92485 1.08799 0.92567 -0.09520 0.24209 0.26943 1.15961 0.83044 0.88008 0.69377 0.93215 1.09742 0.94399 -0.16912 0.24744 0.28220 1.17433 0.81392 0.75427 0.42333 0.88888 0.90487 0.82076 -0.22529 -0.23445 0.15377 1.17447 0.81403 0.76325 0.39063 0.91124 0.89328 0.75084 -0.14670 -0.15423 0.15776 1.17441 0.81396 0.75650 0.40699 0.89981 0.90446 0.77524 -0.16022 -0.16921 0.19400 1.17427 0.81417 0.73039 0.71578 0.81882 0.89411 0.94817 0.05753 0.16828 0.21343 1.17441 0.81396 0.75707 0.56162 0.95899 0.89093 0.75214 0.14482 0.10435 0.20069 1.17439 0.81399 0.75352 0.56026 0.91790 0.91896 0.77216 0.02142 0.16471 0.22960 1.17460 0.81380 0.76331 0.68283 0.92694 0.82165 0.76061 0.04665 0.13696 0.24197 1.17439 0.81403 0.75125 0.55996 0.91207 0.92042 0.78161 0.01154 0.20579 0.23916 1.17439 0.81403 0.75142 0.55662 0.93347 0.89696 0.78389 0.17663 0.08504 0.22222 1.17439 0.81401 0.75155 0.57254 0.95358 0.89963 0.75914 0.15801 0.09574 0.22587 1.17437 0.81409 0.74943 0.54895 0.91396 0.92328 0.77996 0.01647 0.20594 0.25073 1.17419 0.81433 0.72357 0.73285 0.88380 0.92396 0.92736 0.16590 0.22656 0.23020 1.17463 0.81404 0.77769 0.53807 0.90147 0.78468 0.80823 -0.02469 0.27503 0.23624 1.17442 0.81412 0.75502 0.52311 0.91276 0.92700 0.76161 -0.04991 0.16253 0.24546 1.17442 0.81415 0.75525 0.51864 0.93230 0.90681 0.76352 0.12923 0.00569 0.23169 1.17442 0.81417 0.75528 0.52733 0.92837 0.90726 0.76710 0.09209 0.03836 0.23715 0.50549 0.25051 0.50509 0.25191 0.51071 0.20788 0.51372 0.25499 0.51489 0.24608 0.51518 0.24687 0.51145 0.20776 0.51636 0.25866 0.50958 0.26059 0.50896 0.25954 0.50510 0.25168 0.51628 0.25976 0.51648 0.25958 0.51613 0.25765 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 S S N N 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 0.050946 -0.033623 0.068612 0.102025 0.525605 0.445429 0.404059 -0.534939 -0.358978 -0.326913 -0.369328 -0.370230 -0.394665 -0.404467 -0.377199 -0.802699 -0.285408 -0.226120 -0.231700 -0.241519 0.243995 0.242995 0.281403 0.231297 0.239026 0.237952 0.280794 0.224984 0.229833 0.231505 0.243218 0.223959 0.223937 0.226211 0.00000 -1.49380907e+00 -2.79543081e-01 1.45856332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7969 -0.7105 0.3707 3.8805 -94.1094 -126.1157 -137.8818 7.1083 -2.6461 -4.1448 25.2596 -6.7467 -18.5128 7.1083 -2.6461 -4.1448 -89.5846 -159.5683 83.1680 15.5750 -57.2762 34.4668 4.9952 -43.2908 36.2378 2.8220 -11323.5607 -2099.4149 -409.6294 204.8486 14.0479 75.2327 298.1308 48.5487 341.9090 -2349.6963 -2468.6009 -436.5035 -40.2654 29.8806 44.7150 0 -1522.575669 4.936E-9 2.185E-5 18.7798809,-5.0160383,-13.7638425,5.2848431,-1.9672874,-3.0815283 C01 [X(C16H14N2S2)] -1.4938091 -0.2795431 0.1458563 @ 0.000000661 -0.000026409 0.000006781 0.000008609 -0.000026857 0.000010103 0.000024022 0.000054942 0.000017240 0.000015590 -0.000021692 0.000019416 0.000011373 -0.000011283 -0.000001298 0.000000078 -0.000003693 -0.000005399 -0.000038374 -0.000113523 0.000030463 -0.000060174 0.000011239 0.000005420 0.000003029 -0.000002926 -0.000002936 -0.000025961 0.000000750 -0.000001038 -0.000033998 0.000057373 -0.000014627 -0.000000552 0.000002285 -0.000001778 0.000011959 0.000006197 -0.000001645 0.000005473 0.000036850 -0.000014249 0.000064729 0.000013729 -0.000008544 -0.000003013 0.000000663 -0.000000265 0.000031988 0.000002713 -0.000034536 0.000045336 0.000005057 0.000016660 -0.000022710 0.000048524 -0.000002061 -0.000029599 -0.000039231 0.000001167 0.000007785 -0.000015603 0.000005796 0.000003579 0.000010817 -0.000017509 -0.000001445 -0.000000325 -0.000001647 -0.000002195 0.000003087 -0.000001589 -0.000000211 -0.000001767 -0.000000227 -0.000002393 0.000003508 -0.000002663 -0.000010394 0.000011272 0.000001141 -0.000002743 0.000005736 0.000001877 -0.000001263 0.000001395 -0.000005181 -0.000000184 -0.000000999 -0.000003356 -0.000003019 0.000001152 -0.000000294 -0.000000261 -0.000005413 -0.000001024 0.000003224 -0.000003313 0.000003577 0.000001055 -0.000004255 0.000002225 284.3145999999998 AuxInfo=1/0/N:16,20,18,19,14,15,12,13,9,10,8,6,7,5,11,17,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:34SSN2N2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;;s3s7;s5;s5;s1s4s5;s6s9;s6s10;s7;s7;s6;s2s3s4;s14;s15;s18s19;s8;s8;s9;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000158188 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.3145999999998 0 1 AuxInfo=1/0/N:16,20,18,19,14,15,12,13,9,10,8,6,7,5,11,17,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:34SSN2N2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;;s3s7;s5;s5;s1s4s5;s6s9;s6s10;s7;s7;s6;s2s3s4;s14;s15;s18s19;s8;s8;s9;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31918.inp" -scrdir="/scratch/" chk=000158188-Freq.chk nprocshared=12 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 000158188 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 32 32 14 14 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 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000181 0.000041 0.138062 0.029553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.946990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.7962117751 244 560 244 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.3145999999998 AuxInfo=1/0/N:16,20,18,19,14,15,12,13,9,10,8,6,7,5,11,17,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:34SSN2N2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;;s3s7;s5;s5;s1s4s5;s6s9;s6s10;s7;s7;s6;s2s3s4;s14;s15;s18s19;s8;s8;s9;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.249816 0.000000 4.322494 2.891795 0.000000 2.771701 2.841956 2.382691 0.000000 2.861276 4.423001 4.824459 2.441774 0.000000 5.471508 7.269024 7.468777 5.143992 2.862192 0.000000 6.557981 4.640459 2.488481 4.869045 7.310090 9.902968 0.000000 5.077120 3.114636 1.467335 3.716798 6.127397 8.856688 1.525965 0.000000 4.193044 5.423748 5.084992 2.875900 1.424241 2.463715 7.475951 6.513758 0.000000 3.117033 5.144043 6.085788 3.731511 1.420906 2.462929 8.570755 7.297409 2.448397 0.000000 1.875547 2.981501 3.571818 1.306914 1.471093 4.332895 6.048382 4.766916 2.494667 2.532624 0.000000 5.311811 6.761974 6.467324 4.281027 2.454729 1.421649 8.822170 7.906755 1.405590 2.817717 3.788795 0.000000 4.517161 6.542752 7.278643 4.896101 2.454883 1.420401 9.764675 8.562672 2.819587 1.407314 3.815781 2.436980 0.000000 7.149587 5.511794 2.830163 4.995268 7.355152 9.711516 1.414158 2.565610 7.248995 8.710701 6.278220 8.505051 9.776748 0.000000 7.572664 5.475907 3.800413 6.173324 8.610612 11.262963 1.417419 2.540487 8.853758 9.821428 7.288869 10.212718 11.060009 2.442587 0.000000 6.934773 8.780525 8.924057 6.629926 4.378182 1.516196 11.329085 10.331448 3.853187 3.853334 5.848784 2.556748 2.556009 11.057224 12.704662 0.000000 3.059710 2.020106 1.283001 1.376322 3.732096 6.503470 3.697471 2.401009 4.249473 4.904386 2.371917 5.655027 6.161876 4.107787 4.917066 7.997315 0.000000 8.563773 6.893147 4.243674 6.360962 8.674963 10.912872 2.452603 3.861701 8.457260 10.051697 7.655610 9.649265 11.068581 1.414201 2.818840 12.204928 5.519769 0.000000 8.919378 6.864016 4.944606 7.322595 9.761909 12.313670 2.457248 3.845963 9.867493 11.027710 8.503876 11.183594 12.216459 2.825808 1.412061 13.714995 6.146007 2.443551 0.000000 9.362674 7.481477 5.126889 7.407173 9.794801 12.158679 2.841644 4.367377 9.695679 11.135654 8.668445 10.933833 12.224639 2.453544 2.449185 13.489504 6.402082 1.413501 1.415046 0.000000 5.004068 2.952622 2.120812 4.042275 6.343622 9.114514 2.169281 1.114400 6.849102 7.426779 4.945906 8.242825 8.728368 3.315122 2.800600 10.599128 2.724031 4.511253 4.148340 4.850212 0.000000 4.987257 2.923935 2.121538 4.037908 6.339872 9.117862 2.167997 1.115068 6.864126 7.409092 4.937532 8.258199 8.716102 3.273581 2.841897 10.609898 2.715283 4.477059 4.172388 4.842806 1.778998 0.000000 4.539772 5.319447 4.412369 2.522383 2.170420 3.460023 6.683465 5.876065 1.094102 3.433084 2.678362 2.183276 3.913561 6.323476 8.086193 4.738513 3.804151 7.475387 9.015936 8.751685 6.294553 6.322582 0.000000 2.627320 4.840879 6.300191 4.079426 2.190945 3.448096 8.738862 7.362872 3.449619 1.097198 2.777092 3.914778 2.165379 9.047737 9.903013 4.720588 5.044279 10.429430 11.178838 11.420826 7.400118 7.366672 4.346847 0.000000 6.299289 7.580584 6.922579 4.929078 3.444402 2.179539 9.150959 8.387019 2.165954 3.914056 4.659553 1.096352 3.432470 8.669826 10.561535 2.760293 6.269535 9.706653 11.428225 11.045346 8.783360 8.808373 2.511121 5.011115 0.000000 5.074744 7.228460 8.232493 5.860103 3.443797 2.178722 10.720421 9.463961 3.915649 2.167822 4.697585 3.432742 1.096082 10.796542 11.984618 2.760382 7.068408 12.107228 13.177085 13.237484 9.581661 9.560859 5.009586 2.481001 4.341889 0.000000 6.643688 5.288594 2.415206 4.242735 6.500278 8.731371 2.161667 2.754109 6.273171 7.888405 5.548094 7.488576 8.880984 1.093959 3.426385 10.044314 3.595653 2.191268 3.919617 3.451640 3.567863 3.505772 5.309454 8.318027 7.609416 9.924392 0.000000 7.450458 5.246247 4.171558 6.447563 8.838380 11.589475 2.182941 2.737156 9.244966 9.954973 7.442088 10.633925 11.255583 3.439204 1.098155 13.065626 5.107810 3.916983 2.175015 3.441373 2.702257 2.783837 8.572247 9.915900 11.077721 12.121506 4.332651 0.000000 7.213543 9.193968 9.599477 7.257687 4.899651 2.179802 12.040408 10.970699 4.617912 4.103688 6.352259 3.439465 2.712794 11.843335 13.396528 1.103651 8.599783 13.028434 14.454515 14.288854 11.229958 11.161227 5.578297 4.790914 3.768370 2.498508 10.851930 13.701118 0.000000 7.600614 9.309648 9.162752 6.965840 4.898932 2.178796 11.493549 10.602935 4.115501 4.604641 6.339959 2.732718 3.421467 11.098105 12.893381 1.103974 8.339896 12.170356 13.827068 13.498297 10.964103 10.895760 4.834736 5.544727 2.536638 3.740776 10.049520 13.332323 1.788882 0.000000 7.374769 9.211693 9.339897 7.074591 4.869129 2.171403 11.725535 10.741904 4.327930 4.356418 6.310925 3.062869 3.101951 11.446327 13.092962 1.107636 8.429017 12.578019 14.092830 13.859629 10.925750 11.105294 5.163996 5.188544 3.158256 3.227236 10.438241 13.454720 1.780786 1.779676 0.000000 9.152524 7.652943 4.862767 6.752940 8.937968 10.965671 3.442524 4.739814 8.547315 10.344189 8.059327 9.640758 11.258811 2.176176 3.914927 12.177033 6.095276 1.096096 3.438248 2.178677 5.429301 5.381723 7.509736 10.822220 9.574436 12.324642 2.524179 5.013073 13.042622 12.051291 12.538803 0.000000 9.736536 7.604755 5.923724 8.306074 10.747585 13.345209 3.447577 4.715808 10.908933 11.982084 9.450577 12.238533 13.201350 3.921757 2.176005 14.760650 7.080328 3.438823 1.095964 2.181463 4.886079 4.925717 10.078283 12.078647 12.504955 14.141462 5.015523 2.499402 15.485346 14.893724 15.134718 4.347052 0.000000 10.449552 8.577225 6.192483 8.437648 10.799908 13.089358 3.937512 5.463224 10.630787 12.157500 9.712026 11.829770 13.214024 3.447266 3.442899 14.385720 7.472200 2.182245 2.182326 1.095869 5.924278 5.916170 9.654594 12.473853 11.876847 14.240600 4.361026 4.346301 15.208761 14.346763 14.746162 2.513786 2.515558 0.000000 C16H14N2S2 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 0 284.3145999999998 AuxInfo=1/0/N:16,20,18,19,14,15,12,13,9,10,8,6,7,5,11,17,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:34SSN2N2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;;s3s7;s5;s5;s1s4s5;s6s9;s6s10;s7;s7;s6;s2s3s4;s14;s15;s18s19;s8;s8;s9;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6338849 0.1026028 0.0884279 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= 12246 NPrTT= 61186 LenC2= 9505 LenP2D= 29224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.93D-04 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1522.15895834836 -1521.13842077684 1.020537571522 -1522.22849971854 -1.090078941706 -1522.54465771802 -0.316157999475 -1522.54362911372 0.001028604299 -1522.57261691411 -0.028987800396 -1522.57507033310 -0.002453418988 -1522.57550211802 -0.000431784917 -1522.57558153063 -0.000079412607 -1522.57559945405 -0.000017923422 -1522.57560281697 -0.000003362918 -1522.57567921701 -0.000076400047 -1522.57567843238 0.000000784632 -1522.57567906449 -0.000000632111 -1522.57567960044 -0.000000535947 -1522.57567969027 -0.000000089832 -1522.57567969639 -0.000000006123 -1522.57567969677 -0.000000000377 -1522.57567969683 -0.000000000059 -1522.57567969683 0.000000000003 -1522.57567970 20 1.516624919078e+03 -6.670482048446e+03 2.085485237896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275953. IVT= 202018 IEndB= 202018 NGot= 2818572288 MDV= 2371649276 LenX= 2371649276 LenY= 2371589299 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084291. 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.12D+03 2.11D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 5.80D+02 5.91D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 4.08D+00 5.21D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 3.47D-03 6.09D-03. 83 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 6.09D-07 6.04D-05. 21 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 7.64D-11 8.22D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 6.45D-15 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.54D-14 Solved reduced A of dimension 514 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.651 15.728 246.281 1.141 0.344 88.095 771.504 -18.202 593.332 4.453 0.545 134.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2011.500S Sat Sep 2 05:04:28 2017 -88.13705 -88.11966 -14.03504 -14.01131 -10.00854 -10.00763 -9.94592 -9.94343 -9.94083 -9.93265 -9.92617 -9.92483 -9.92279 -9.91202 -9.90869 -9.90169 -9.90073 -9.89949 -9.89917 -9.89332 -7.73642 -7.71831 -5.76017 -5.75510 -5.74556 -5.74362 -5.73630 -5.72708 -0.91527 -0.85735 -0.80297 -0.77139 -0.74255 -0.72647 -0.70291 -0.69592 -0.67221 -0.66661 -0.63476 -0.62237 -0.58866 -0.56507 -0.54897 -0.54014 -0.52056 -0.49736 -0.46184 -0.45270 -0.45076 -0.43041 -0.42412 -0.41975 -0.40362 -0.39910 -0.39360 -0.39270 -0.38516 -0.38197 -0.37246 -0.36482 -0.36017 -0.35181 -0.33810 -0.33549 -0.32770 -0.31588 -0.31341 -0.29809 -0.29370 -0.28974 -0.27028 -0.24836 -0.24750 -0.23126 -0.22520 -0.21927 -0.21248 -0.20231 -0.12183 -0.11473 -0.05737 -0.04007 -0.03091 -0.02836 -0.02706 -0.00606 0.01023 0.07919 0.08556 0.08956 0.09892 0.10078 0.10488 0.11390 0.12201 0.13740 0.13802 0.14064 0.14830 0.14982 0.15431 0.16510 0.16859 0.17587 0.18691 0.19076 0.19682 0.19952 0.20712 0.21633 0.22472 0.23109 0.23714 0.23873 0.24775 0.25260 0.25690 0.26429 0.27928 0.28702 0.28734 0.30360 0.31007 0.31550 0.32128 0.32286 0.33817 0.34025 0.34037 0.34601 0.35144 0.35825 0.36415 0.36800 0.37279 0.37603 0.38044 0.38374 0.39138 0.39456 0.39540 0.40189 0.40769 0.40915 0.41360 0.41661 0.42695 0.43421 0.43885 0.44449 0.44862 0.46711 0.47088 0.48589 0.49275 0.49540 0.50566 0.52161 0.52492 0.53276 0.54964 0.56391 0.58135 0.60284 0.60424 0.60812 0.61719 0.62668 0.63147 0.63501 0.64312 0.65530 0.66766 0.67890 0.68526 0.69876 0.70231 0.72956 0.74270 0.76627 0.78451 0.79797 0.84340 0.87066 0.89117 0.90382 0.91151 0.92330 0.93124 0.94503 0.95625 0.97008 0.97379 0.99815 1.00498 1.02235 1.03038 1.05575 1.06922 1.07386 1.07488 1.10020 1.13357 1.15404 1.18059 1.19653 1.23220 1.26208 1.27057 1.30219 1.32580 1.36053 1.43390 1.44805 1.45837 1.49126 5.05994 5.09165 5.09675 5.10553 5.12545 5.27184 7.33428 7.40608 22.28057 22.34521 22.44303 22.48790 22.53668 22.55405 22.56225 22.56514 22.61242 22.62786 22.65903 22.66930 22.68807 22.69690 22.76363 22.78328 31.49790 31.53302 191.56357 191.65702 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 S S N N 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 0.051077 -0.033623 0.068600 0.102149 0.525621 0.445322 0.404054 -0.534815 -0.359037 -0.326924 -0.369542 -0.370210 -0.394595 -0.404413 -0.377223 -0.802672 -0.285455 -0.226157 -0.231666 -0.241537 0.243989 0.242978 0.281403 0.231315 0.239033 0.237924 0.280755 0.224993 0.229830 0.231508 0.243218 0.223968 0.223925 0.226209 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 S N N C C C C C C C C C C C C C C C C 0.051077 -0.033623 0.068600 0.102149 0.525621 0.445322 0.404054 -0.047848 -0.077634 -0.095609 -0.369542 -0.131177 -0.156671 -0.123658 -0.152230 -0.098117 -0.285455 -0.002189 -0.007741 -0.015329 0.00000 -1.49357883e+00 -3.14800232e-01 3.36532930e-02 4.21651058e+02 1.57277530e+01 2.46281353e+02 1.14131066e+00 3.44443311e-01 8.80945898e+01 -7.2206 0.0021 0.0026 0.0030 1.4472 3.9808 7.9047 14.3292 21.2730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.4863 13.7928 21.2661 28.7134 37.2322 59.0993 87.8434 106.8929 132.1241 153.6485 194.4481 222.4930 244.8754 253.8300 286.9482 314.6352 336.0263 379.5085 398.3711 404.0602 437.7905 459.1915 459.9319 468.5167 531.4400 563.4066 565.8489 613.7377 619.0862 619.8741 625.8663 650.5318 703.2607 720.6905 735.7569 780.3523 802.5734 828.9707 856.3707 858.1787 882.8751 900.8559 943.4321 961.4352 970.5819 982.5407 989.6527 990.0201 996.6029 1004.7123 1010.6539 1026.1429 1046.5365 1077.4720 1095.4900 1133.9799 1170.3986 1182.0928 1196.2114 1210.0871 1220.4394 1228.2279 1264.8020 1300.7688 1313.3011 1341.1345 1370.2996 1387.6126 1397.9274 1415.3210 1428.3565 1439.9162 1467.4838 1473.0447 1484.6304 1503.1491 1568.0411 1587.4535 1596.3051 1617.7920 1620.1121 1678.4940 2898.7378 2938.9015 2977.7341 3059.9585 3091.4506 3108.4566 3117.0382 3125.3428 3132.3128 3138.9944 3144.3447 3156.7840 3168.9530 3169.5300 1.0378 4.1501 4.1677 4.9400 5.6603 4.8128 9.4473 5.5907 4.7136 7.9502 2.7553 5.9450 4.1449 7.5309 9.3623 5.0428 4.4141 4.1864 2.8239 2.8523 20.5842 2.8649 8.6142 3.4081 8.8639 5.8304 6.1042 6.8892 7.5221 7.4369 6.9246 8.3626 2.4589 2.8807 1.3079 5.0687 4.4958 1.4610 1.2892 1.2518 7.3575 1.3764 8.8192 1.3591 1.7874 1.3630 2.4276 2.2186 1.3612 1.3549 2.8731 2.1970 1.5908 1.7222 3.8964 1.3603 1.0554 1.1125 1.1440 2.2492 1.0740 2.8929 4.0830 1.5751 1.2866 1.4751 4.5274 6.6113 1.2192 3.6910 1.1168 2.0791 1.1024 1.0594 2.3565 2.6599 6.4273 9.5989 6.3646 6.0993 6.4261 10.8797 1.0568 1.0992 1.0393 1.0940 1.1001 1.0878 1.0881 1.0865 1.0899 1.0928 1.0960 1.0969 1.0979 1.0955 0.0000 0.0005 0.0011 0.0024 0.0046 0.0099 0.0430 0.0376 0.0485 0.1106 0.0614 0.1734 0.1464 0.2859 0.4542 0.2941 0.2937 0.3552 0.2640 0.2744 2.3244 0.3559 1.0736 0.4408 1.4750 1.0904 1.1515 1.5289 1.6986 1.6836 1.5981 2.0851 0.7165 0.8815 0.4172 1.8186 1.7062 0.5915 0.5570 0.5432 3.3789 0.6581 4.6249 0.7402 0.9921 0.7753 1.4008 1.2812 0.7966 0.8058 1.7291 1.3630 1.0266 1.1780 2.7550 1.0306 0.8518 0.9159 0.9645 1.9405 0.9425 2.5712 3.8484 1.5702 1.3074 1.5632 5.0088 7.5002 1.4038 4.3561 1.3425 2.5397 1.3988 1.3544 3.0603 3.5409 9.3109 14.2519 9.5555 9.4054 9.9378 18.0596 5.2318 5.5935 5.4296 6.0355 6.1946 6.1927 6.2287 6.2525 6.3006 6.3439 6.3846 6.4405 6.4958 6.4842 0.6617 0.0200 0.1114 0.0230 0.4309 1.6046 0.8609 0.3114 0.6649 4.7747 5.7302 0.0780 3.8117 4.7335 6.3953 0.1063 6.3922 13.0995 0.2310 0.0464 7.8425 18.2095 1.5752 7.9165 30.7183 2.2251 0.3387 2.5390 8.3859 1.0653 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