Gaussian 09 GINC-KIMIK2026 CBGUSER 000258136 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.18099999999976 0 1 AuxInfo=1/0/N:22,24,21,23,19,18,17,16,12,11,9,10,14,13,15,20,8,7,4,2,5,6,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1,22.1/rA:40OO1OO1O1O1NN2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s7;s8s11;s2s7s10;s4s9;s1s5s9;s11;s12;s16;s17s18;s3s6s14;s1;s21;s3;s23;s9;s7;s16;s17;s18;s19;s21;s21;s23;s23;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5500.inp" -scrdir="/scratch/" chk=000258136.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 000258136 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 16 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 5 6 7 7 7 8 8 9 9 9 9 10 11 11 12 14 16 16 17 17 18 18 19 21 21 21 22 22 22 23 23 23 24 24 24 15 21 13 20 23 14 15 20 11 13 26 10 12 10 14 15 25 13 12 16 17 20 18 27 19 28 19 29 30 22 31 32 35 36 37 24 33 34 38 39 40 1.3707 1.4672 1.2163 1.3627 1.4706 1.1926 1.2021 1.2011 1.4099 1.4176 1.0235 1.3024 1.4054 1.5081 1.5315 1.5251 1.139 1.5035 1.4242 1.4144 1.4178 1.5523 1.3859 1.0881 1.3839 1.0942 1.4124 1.0921 1.09 1.5127 1.1064 1.1043 1.098 1.1009 1.0968 1.5116 1.1053 1.1037 1.0959 1.1004 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 15 20 11 11 13 10 10 10 10 14 14 15 8 8 9 7 7 12 8 8 11 2 2 7 4 4 9 1 1 5 11 11 18 12 12 19 16 16 19 17 17 18 3 3 6 1 1 1 22 22 31 21 21 21 35 35 36 3 3 3 24 24 33 23 23 23 38 38 39 1 3 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 23 13 26 26 12 14 15 25 15 25 25 9 13 13 12 16 16 11 17 17 7 10 10 9 20 20 5 9 9 18 27 27 19 28 28 19 29 29 18 30 30 6 14 14 22 31 32 31 32 32 35 36 37 36 37 37 24 33 34 33 34 34 38 39 40 39 40 40 118.1981 118.2136 122.097 119.5174 118.3855 119.2354 108.7839 111.706 108.746 112.92 108.7678 105.776 120.727 124.2575 115.0091 118.1418 121.6231 120.2344 121.8298 118.7812 119.3872 119.1178 126.4731 114.404 127.1654 121.9842 110.8478 123.6888 106.9674 129.2487 119.0159 120.3156 120.6684 119.6884 118.6212 121.6902 121.1358 119.7983 119.0659 120.5381 120.1766 119.2851 125.1194 107.7976 127.0688 109.9203 100.277 108.318 113.5142 112.9899 110.9742 111.6724 111.3268 111.4113 107.1817 107.6411 107.3774 109.3396 100.2891 108.2893 113.7391 113.2341 111.0362 111.7612 111.6526 111.7669 107.4509 107.5703 106.3478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 15 15 15 23 23 20 20 20 13 13 26 26 11 11 26 26 12 12 10 10 14 14 15 15 25 25 10 10 15 15 25 25 10 10 14 14 25 25 8 8 9 9 7 7 16 16 7 7 12 12 8 8 11 11 4 4 9 9 11 11 27 27 12 12 28 28 16 16 29 29 1 1 1 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 15 15 21 21 21 20 20 23 23 23 11 11 11 11 13 13 13 13 10 10 12 12 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 5 9 22 31 32 6 14 24 33 34 12 16 12 16 2 10 2 10 9 13 11 17 8 13 8 13 8 13 4 20 4 20 4 20 1 5 1 5 1 5 2 7 2 7 8 17 8 17 18 27 18 27 19 28 19 28 3 6 3 6 19 29 19 29 18 30 18 30 17 30 17 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -3.1552 -179.9 76.5321 -163.6665 -47.3563 5.4572 -173.253 73.935 -166.2413 -49.867 0.2502 179.9613 -179.6228 0.0883 -178.0976 1.134 1.7768 -178.9916 -179.2201 1.7414 -0.1311 179.3853 -60.2259 118.8972 65.0937 -115.7832 -178.5395 0.5836 94.8586 -85.7336 -29.7485 149.6593 -146.8415 32.5663 -179.4657 4.0321 -56.4685 127.0293 62.3765 -114.1257 176.9348 -2.2305 -2.1532 178.6815 -0.8645 179.6219 179.4202 -0.0934 -179.6321 0.4932 0.073 -179.8016 -179.5126 0.3252 0.0159 179.8537 -105.9797 75.3425 74.5766 -104.1012 0.0241 -179.943 179.8983 -0.0688 0.0808 179.943 -179.7518 0.1103 -0.1027 -179.9661 179.8647 0.0013 50.9761 -68.7855 171.3809 -60.4085 179.8299 59.9963 172.0998 52.3382 -67.4954 162.566 -77.0437 41.9429 51.3955 171.7857 -69.2277 -76.5962 43.794 162.7806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13371 LenP2D= 41810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.27D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00355 0.00379 0.00460 0.00527 0.00600 0.00783 0.01051 0.01323 0.01388 0.01515 0.01686 0.01755 0.01814 0.01998 0.02012 0.02021 0.02059 0.02090 0.02103 0.02132 0.02191 0.02507 0.03157 0.03965 0.04517 0.04955 0.05126 0.05184 0.05507 0.05556 0.05623 0.05667 0.05857 0.05885 0.05968 0.06431 0.06697 0.11581 0.11605 0.13742 0.13772 0.15311 0.15524 0.15952 0.15999 0.16000 0.16000 0.16001 0.16004 0.16026 0.16032 0.16062 0.18205 0.18894 0.20720 0.21634 0.21984 0.22547 0.22727 0.23740 0.24026 0.24523 0.24796 0.24907 0.25004 0.25038 0.25090 0.25192 0.25428 0.25628 0.26067 0.26647 0.28153 0.29909 0.30371 0.30848 0.31237 0.31523 0.31812 0.32982 0.33069 0.33149 0.33214 0.33284 0.33518 0.33658 0.33897 0.33936 0.34054 0.34221 0.34334 0.34576 0.34818 0.35047 0.35951 0.36745 0.38017 0.40245 0.40650 0.42344 0.43250 0.43423 0.43745 0.44005 0.46719 0.47962 0.51111 0.52507 0.63807 0.81466 0.99768 1.03795 1.07043 RFO step: Lambda=-2.90001415D-08. 1 2 0.00075791 0.00000042 0.00000025 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.61777 2.83242 2.39490 2.63277 2.83642 2.35410 2.35958 2.35307 2.64502 2.65928 1.93822 2.50060 2.65280 2.86057 2.91687 2.90459 2.09132 2.81636 2.71214 2.67838 2.68218 2.92952 2.65824 2.07176 2.65401 2.06740 2.68891 2.06963 2.06762 2.89253 2.08121 2.08605 2.08518 2.08350 2.09001 2.89240 2.08120 2.08644 2.08947 2.08377 2.08513 2.03208 2.03325 2.17126 2.09158 2.02033 2.08346 1.92355 1.93321 1.90008 1.93525 1.89372 1.87668 2.07961 2.17125 2.03228 2.04616 2.13690 2.10013 2.11534 2.08445 2.08335 2.13176 2.17281 1.97858 2.16270 2.08373 2.03641 2.18097 1.90611 2.19595 2.08081 2.09837 2.10401 2.09803 2.05495 2.13019 2.11066 2.08350 2.08902 2.09339 2.09756 2.09223 2.18121 1.92496 2.17646 1.92809 1.80450 1.88967 1.96215 1.94867 1.92439 1.93631 1.93397 1.91257 1.89864 1.89075 1.89049 1.92887 1.80512 1.88781 1.95993 1.94799 1.92784 1.91109 1.93714 1.93617 1.88691 1.88830 1.90291 -0.01874 3.10512 1.49790 -2.68232 -0.64091 0.01056 -3.09672 1.49302 -2.68908 -0.64424 0.00563 -3.14033 -3.14065 -0.00343 -3.11849 0.01436 0.02762 -3.12272 -3.11478 0.01576 0.00722 3.13863 -0.23275 2.91903 1.91539 -1.21602 -2.30782 0.84397 2.04041 -1.12975 -0.10654 3.00649 -2.16383 0.94920 2.78344 -0.37608 -1.35839 1.76527 0.70925 -2.45027 3.10659 -0.02602 -0.04579 3.10479 -0.01768 3.13409 3.12819 -0.00323 -3.13447 0.00847 0.00262 -3.13763 -3.13016 0.00528 0.00144 3.13688 2.78465 -0.32275 -0.32974 2.84605 -0.00024 -3.14029 3.14000 -0.00005 0.00092 3.13871 -3.13425 0.00353 -0.00155 -3.13934 3.13850 0.00070 0.98141 -1.12955 3.06841 -1.02443 -3.13539 1.06257 3.08531 0.97435 -1.11087 3.05655 -1.14481 0.97362 1.05079 3.13261 -1.03215 -1.12499 0.95683 3.07525 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00013 0.00002 0.00002 -0.00013 -0.00013 0.00058 -0.00026 0.00007 0.00015 -0.00030 0.00048 -0.00025 0.00052 -0.00031 0.00047 0.00015 0.00029 0.00016 0.00029 0.00012 0.00025 0.00031 0.00040 0.00033 0.00041 0.00039 0.00047 0.00022 0.00021 -0.00060 -0.00061 0.00015 0.00007 -0.00002 -0.00010 -0.00011 -0.00008 0.00007 0.00009 -0.00002 -0.00004 0.00006 0.00004 0.00101 0.00098 0.00088 0.00085 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00005 0.00002 -0.00002 -0.00002 0.00002 -0.00004 0.00001 0.00018 0.00021 0.00022 0.00019 0.00022 0.00023 0.00017 0.00020 0.00021 0.00092 0.00080 0.00089 0.00087 0.00075 0.00083 0.00093 0.00081 0.00089 0.00001 -0.00001 0.00001 -0.00009 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00006 -0.00016 0.00008 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00004 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0.00007 0.00009 -0.00004 -0.00005 0.00006 0.00005 0.00108 0.00113 0.00098 0.00103 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00004 0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00019 0.00022 0.00023 0.00020 0.00022 0.00024 0.00018 0.00020 0.00022 0.00087 0.00075 0.00086 0.00084 0.00072 0.00083 0.00090 0.00077 0.00089 2.61778 2.83241 2.39491 2.63268 2.83640 2.35413 2.35957 2.35311 2.64502 2.65924 1.93822 2.50060 2.65282 2.86063 2.91671 2.90467 2.09132 2.81638 2.71213 2.67838 2.68218 2.92956 2.65824 2.07176 2.65401 2.06740 2.68891 2.06963 2.06762 2.89256 2.08120 2.08606 2.08518 2.08351 2.09001 2.89239 2.08120 2.08646 2.08949 2.08378 2.08512 2.03204 2.03308 2.17125 2.09156 2.02037 2.08343 1.92355 1.93318 1.90005 1.93530 1.89375 1.87665 2.07960 2.17126 2.03227 2.04617 2.13688 2.10013 2.11535 2.08444 2.08335 2.13178 2.17277 1.97860 2.16276 2.08375 2.03634 2.18100 1.90608 2.19595 2.08081 2.09836 2.10401 2.09803 2.05494 2.13019 2.11066 2.08350 2.08902 2.09338 2.09756 2.09223 2.18122 1.92495 2.17646 1.92801 1.80451 1.88970 1.96219 1.94865 1.92439 1.93632 1.93393 1.91259 1.89863 1.89076 1.89049 1.92905 1.80503 1.88779 1.95999 1.94789 1.92782 1.91093 1.93715 1.93628 1.88689 1.88834 1.90294 -0.01851 3.10541 1.49811 -2.68210 -0.64067 0.01015 -3.09708 1.49151 -2.69048 -0.64571 0.00545 -3.14034 -3.14072 -0.00333 -3.11852 0.01432 0.02748 -3.12286 -3.11422 0.01544 0.00730 3.13880 -0.23300 2.91958 1.91518 -1.21541 -2.30809 0.84450 2.04024 -1.12981 -0.10670 3.00643 -2.16401 0.94912 2.78388 -0.37557 -1.35792 1.76581 0.70977 -2.44968 3.10688 -0.02572 -0.04635 3.10424 -0.01751 3.13416 3.12819 -0.00332 -3.13457 0.00838 0.00269 -3.13754 -3.13020 0.00523 0.00150 3.13693 2.78572 -0.32162 -0.32876 2.84708 -0.00025 -3.14029 3.13998 -0.00006 0.00092 3.13866 -3.13424 0.00351 -0.00157 -3.13933 3.13846 0.00071 0.98161 -1.12933 3.06865 -1.02423 -3.13516 1.06281 3.08549 0.97456 -1.11065 3.05743 -1.14406 0.97448 1.05163 3.13332 -1.03132 -1.12410 0.95760 3.07614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.003105 0.000758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.783849e-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 R37 R38 R39 R40 R41 1 1 2 3 3 4 5 6 7 7 7 8 8 9 9 9 9 10 11 11 12 14 16 16 17 17 18 18 19 21 21 21 22 22 22 23 23 23 24 24 24 15 21 13 20 23 14 15 20 11 13 26 10 12 10 14 15 25 13 12 16 17 20 18 27 19 28 19 29 30 22 31 32 35 36 37 24 33 34 38 39 40 1.3853 1.4989 1.2673 1.3932 1.501 1.2457 1.2486 1.2452 1.3997 1.4072 1.0257 1.3233 1.4038 1.5138 1.5435 1.537 1.1067 1.4904 1.4352 1.4173 1.4194 1.5502 1.4067 1.0963 1.4044 1.094 1.4229 1.0952 1.0941 1.5307 1.1013 1.1039 1.1034 1.1025 1.106 1.5306 1.1013 1.1041 1.1057 1.1027 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 15 20 11 11 13 10 10 10 10 14 14 15 8 8 9 7 7 12 8 8 11 2 2 7 4 4 9 1 1 5 11 11 18 12 12 19 16 16 19 17 17 18 3 3 6 1 1 1 22 22 31 21 21 21 35 35 36 3 3 3 24 24 33 23 23 23 38 38 39 1 3 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 23 13 26 26 12 14 15 25 15 25 25 9 13 13 12 16 16 11 17 17 7 10 10 9 20 20 5 9 9 18 27 27 19 28 28 19 29 29 18 30 30 6 14 14 22 31 32 31 32 32 35 36 37 36 37 37 24 33 34 33 34 34 38 39 40 39 40 40 116.4298 116.4969 124.4042 119.8389 115.7564 119.3733 110.2111 110.7649 108.8664 110.8814 108.5023 107.5257 119.1528 124.4034 116.441 117.2361 122.4351 120.3283 121.2 119.4303 119.3672 122.1407 124.4929 113.3644 123.9136 119.3887 116.6778 124.9606 109.2123 125.8185 119.2215 120.2278 120.5506 120.2084 117.7398 122.0509 120.9322 119.3759 119.6918 119.9421 120.1816 119.8759 124.974 110.2923 124.7022 110.4712 103.39 108.27 112.4231 111.6503 110.2596 110.9426 110.8085 109.5821 108.7838 108.3317 108.3172 110.5163 103.4259 108.1635 112.2956 111.6117 110.4568 109.4974 110.9898 110.9342 108.1122 108.1918 109.0289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 21 21 15 15 15 23 23 20 20 20 13 13 26 26 11 11 26 26 12 12 10 10 14 14 15 15 25 25 10 10 15 15 25 25 10 10 14 14 25 25 8 8 9 9 7 7 16 16 7 7 12 12 8 8 11 11 4 4 9 9 11 11 27 27 12 12 28 28 16 16 29 29 1 1 1 31 31 31 32 32 32 3 3 3 33 33 33 34 34 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 15 15 21 21 21 20 20 23 23 23 11 11 11 11 13 13 13 13 10 10 12 12 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 5 9 22 31 32 6 14 24 33 34 12 16 12 16 2 10 2 10 9 13 11 17 8 13 8 13 8 13 4 20 4 20 4 20 1 5 1 5 1 5 2 7 2 7 8 17 8 17 18 27 18 27 19 28 19 28 3 6 3 6 19 29 19 29 18 30 18 30 17 30 17 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -1.0735 177.9104 85.8235 -153.6857 -36.7214 0.6049 -177.4292 85.5436 -154.0727 -36.9124 0.3227 -179.9278 -179.9463 -0.1967 -178.6763 0.8226 1.5828 -178.9184 -178.4636 0.9028 0.4138 179.8302 -13.3356 167.2482 109.7436 -69.6726 -132.2281 48.3556 116.9069 -64.7297 -6.1042 172.2592 -123.9785 54.3849 159.4792 -21.5479 -77.8302 101.1427 40.6371 -140.3899 177.9943 -1.4908 -2.6236 177.8913 -1.0131 179.5702 179.2318 -0.1849 -179.5919 0.4852 0.1501 -179.7728 -179.345 0.3027 0.0822 179.7299 159.5484 -18.4922 -18.8928 163.0666 -0.0136 -179.9252 179.909 -0.0026 0.0527 179.8346 -179.5794 0.2025 -0.0886 -179.8712 179.8227 0.0402 56.2308 -64.7183 175.8071 -58.6954 -179.6446 60.8809 176.7755 55.8263 -63.6482 175.1277 -65.5929 55.7841 60.2056 179.4851 -59.1379 -64.4575 54.822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.18099999999976 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316.18099999999976 AuxInfo=1/0/N:22,24,21,23,19,18,17,16,12,11,9,10,14,13,15,20,8,7,4,2,5,6,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1,22.1/rA:40OO1OO1O1O1NN2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s7;s8s11;s2s7s10;s4s9;s1s5s9;s11;s12;s16;s17s18;s3s6s14;s1;s21;s3;s23;s9;s7;s16;s17;s18;s19;s21;s21;s23;s23;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.932663 0.000000 4.652056 4.469249 0.000000 3.168684 5.343212 3.540937 0.000000 2.336734 3.479426 5.229416 3.500613 0.000000 5.446167 6.245825 2.341007 2.891039 5.809605 0.000000 5.560753 2.341790 4.874976 5.866335 4.305422 6.254828 0.000000 4.667444 3.646736 3.314865 3.529213 3.597052 3.791149 2.803410 0.000000 2.383856 2.899312 2.762752 2.465777 2.483525 3.790353 3.797017 2.448269 0.000000 3.685291 2.442643 3.090037 3.470175 2.868375 4.191394 2.421759 1.323259 1.513750 0.000000 6.319108 3.635001 5.064537 5.941996 4.864323 6.020603 1.399686 2.473426 4.310479 2.797334 0.000000 5.912480 4.121080 4.340771 4.883346 4.539965 4.833127 2.420256 1.403801 3.746435 2.354561 1.435202 0.000000 4.218670 1.267327 4.014022 4.844825 3.318342 5.537612 1.407231 2.490128 2.553762 1.490354 2.482995 2.853967 0.000000 3.076160 4.395868 2.417087 1.245738 3.407360 2.480256 4.920221 2.724132 1.543540 2.507671 5.078090 4.118921 3.872595 0.000000 1.385265 3.187851 4.250123 2.818322 1.248636 5.009969 4.392942 3.439618 1.537041 2.510722 5.037328 4.617248 3.150359 2.536983 0.000000 7.702552 4.810660 6.302562 7.266403 6.119716 7.165788 2.469008 3.762926 5.727042 4.213816 1.417339 2.474465 3.780057 6.439835 6.405538 0.000000 7.043105 5.540361 5.124576 5.490603 5.612490 5.080017 3.720297 2.437885 4.884822 3.643200 2.464208 1.419350 4.273304 4.903060 5.752606 2.846985 0.000000 8.574957 6.050910 6.841223 7.660291 6.928594 7.309215 3.735364 4.232489 6.502535 5.023225 2.436030 2.828798 4.918957 6.940300 7.241055 1.406680 2.447859 0.000000 8.293098 6.361580 6.336127 6.887697 6.717089 6.381501 4.228547 3.723469 6.156152 4.802155 2.830063 2.448049 5.123603 6.287647 6.968297 2.461936 1.404440 1.422908 0.000000 4.421420 5.048917 1.393202 2.418778 4.851537 1.245193 5.296404 3.058557 2.633324 3.144561 5.283039 4.254828 4.435489 1.550236 3.961451 6.543188 4.837515 6.910068 6.173976 0.000000 1.498851 4.911859 6.145796 4.222382 2.786285 6.781186 6.583094 5.880517 3.787631 4.938471 7.379206 7.047301 5.316832 4.416869 2.452315 8.704066 8.150886 9.594080 9.354294 5.835311 0.000000 2.488821 4.707333 6.923323 5.540120 3.344899 7.921598 6.604331 6.548205 4.529699 5.445760 7.604229 7.558040 5.402669 5.508315 3.219094 8.851092 8.783092 9.894265 9.870118 6.859695 1.530660 0.000000 6.096734 5.592631 1.500968 4.836078 6.712337 2.795356 5.773061 4.403455 4.250857 4.376381 5.829019 5.153843 5.135121 3.818856 5.746574 6.884136 5.718558 7.294270 6.777155 2.461675 7.587118 8.330664 0.000000 6.498341 6.588986 2.491174 5.353739 7.556435 3.362331 7.124345 5.727562 5.095309 5.566698 7.295278 6.609420 6.330145 4.519802 6.458338 8.390491 7.178233 8.822738 8.275456 3.225212 7.924881 8.716007 1.530591 0.000000 2.478039 2.697419 2.487108 3.176461 3.248151 4.072049 4.065384 3.223393 1.106681 2.144668 4.787168 4.415341 2.729023 2.165972 2.147488 6.185805 5.618390 7.069252 6.834808 2.835323 3.944590 4.502713 3.888345 4.571127 0.000000 6.156141 2.531704 5.681557 6.798158 4.931442 7.215022 1.025661 3.828721 4.612316 3.350429 2.107062 3.358460 2.070429 5.843192 5.073849 2.687740 4.561118 4.081016 4.847596 6.223766 7.078642 6.886350 6.504670 7.819754 4.745111 0.000000 8.211995 4.958730 7.019193 8.116439 6.639855 8.095651 2.730055 4.654326 6.371483 4.881543 2.185256 3.469345 4.136048 7.248356 6.959990 1.096328 3.943308 2.179098 3.456982 7.392289 9.149539 9.119691 7.577263 9.057911 6.723577 2.516821 0.000000 7.047185 6.128440 5.011573 5.039732 5.755869 4.480293 4.576657 2.630678 4.937981 3.949724 3.442920 2.157997 4.881337 4.617676 5.825089 3.940557 1.094019 3.454104 2.190906 4.469806 8.159243 8.964372 5.579509 6.948240 5.736575 5.490632 5.036863 0.000000 9.632415 6.968710 7.870163 8.743321 7.932194 8.327157 4.628144 5.327627 7.584991 6.096649 3.427778 3.923978 5.894383 8.033789 8.294112 2.165560 3.436793 1.095199 2.183565 7.969896 10.619575 10.863831 8.236243 9.766319 8.130275 4.804334 2.501201 4.360403 0.000000 9.184302 7.438786 7.083186 7.522223 7.602136 6.849202 5.322678 4.606567 7.054414 5.771702 3.924136 3.441087 6.192308 7.020017 7.868772 3.447746 2.171329 2.184678 1.094138 6.819265 10.232758 10.822566 7.414620 8.879498 7.766355 5.927793 4.354043 2.535145 2.510415 0.000000 2.055245 5.774160 6.444687 4.443115 3.775797 6.948665 7.513563 6.616725 4.402021 5.712661 8.288090 7.865002 6.197455 4.769505 3.269323 9.644720 8.925190 10.501005 10.184186 6.091540 1.101330 2.200431 7.817834 7.950171 4.441274 8.037895 10.125961 8.842364 11.546994 11.032535 0.000000 2.121916 5.308994 6.544812 4.133149 2.475872 6.898108 6.667431 5.799633 4.031943 5.032798 7.318184 6.910726 5.519165 4.530815 2.571385 8.592950 7.905838 9.386868 9.086195 6.046632 1.103891 2.192780 8.024558 8.471448 4.461292 7.211468 9.086215 7.867679 10.394443 9.909454 1.809272 0.000000 6.443356 5.266217 2.057536 5.583417 6.953019 3.782668 5.385190 4.560957 4.533742 4.426125 5.530408 5.109558 4.877286 4.451022 6.033129 6.493199 5.769932 7.004559 6.685334 3.280358 7.935650 8.498644 1.101324 2.198788 4.053582 5.991583 7.067158 5.828584 7.891698 7.385719 8.251781 8.424171 0.000000 6.716663 6.216004 2.122533 4.977278 7.083986 2.478758 6.024428 4.372439 4.720738 4.669232 5.818782 4.982705 5.561906 4.073596 6.227442 6.764167 5.275792 6.961541 6.289838 2.578416 8.196147 9.032836 1.104099 2.192394 4.589117 6.820411 7.550852 5.009108 7.868521 6.796587 8.454278 8.511847 1.811606 0.000000 2.724694 4.608451 6.773097 5.891588 4.022144 8.009368 6.738254 6.839318 4.670247 5.636689 7.843021 7.864372 5.480606 5.701504 3.621791 9.106043 9.153361 10.216516 10.243797 6.899032 2.183545 1.103430 8.090330 8.364662 4.375965 6.958016 9.325242 9.368184 11.189128 11.230610 2.551072 3.108992 8.189037 8.894618 0.000000 2.789872 4.065183 6.894101 5.669774 2.868645 7.980984 5.829475 6.086019 4.353045 4.984912 6.854592 6.947657 4.749367 5.521224 3.035151 8.028712 8.196157 9.108619 9.189039 6.878837 2.181182 1.102542 8.315842 8.881308 4.427692 6.037297 8.232425 8.482748 10.037065 10.163180 3.111921 2.520718 8.393283 8.974190 1.793497 0.000000 3.443745 5.734826 7.987082 6.363366 4.154045 8.874862 7.576111 7.534475 5.573782 6.479572 8.559491 8.521154 6.430148 6.467154 4.192807 9.766328 9.710683 10.796821 10.777768 7.858224 2.168154 1.105985 9.398202 9.736063 5.591324 7.817270 10.008204 9.874203 11.744484 11.711110 2.545357 2.553244 9.591184 10.090813 1.791207 1.790323 0.000000 7.586863 7.426895 3.444758 6.403856 8.604698 4.176677 7.830342 6.557079 6.129419 6.473113 7.939461 7.300595 7.155511 5.572072 7.525319 8.925185 7.770049 9.292148 8.762178 4.201905 9.014874 9.767517 2.166793 1.105701 5.592333 8.477725 9.563785 7.549775 10.171364 9.303346 9.033110 9.573064 2.537688 2.556635 9.375391 9.917241 10.792546 0.000000 6.445559 7.110217 2.801871 4.944755 7.573373 2.894953 7.652831 5.904975 5.202891 5.838026 7.748119 6.896195 6.796561 4.334199 6.475373 8.887724 7.368482 9.234996 8.545117 3.048266 7.814644 8.765736 2.183516 1.102685 4.819460 8.428837 9.637367 6.985299 10.207561 9.084382 7.742751 8.295647 3.112525 2.516985 8.491462 9.013097 9.738324 1.787892 0.000000 6.102019 6.274502 2.723193 5.500015 7.405532 4.034416 7.152113 6.024850 4.990398 5.618589 7.529623 6.978769 6.229688 4.641719 6.239325 8.686359 7.724653 9.273025 8.842299 3.621700 7.481083 8.159778 2.183358 1.103403 4.268043 7.768720 9.268983 7.585372 10.234954 9.537122 7.456344 8.146805 2.551681 3.108479 7.696095 8.386173 9.163610 1.789374 1.796334 0.000000 0.2648076 0.1850201 0.1340560 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= 262 262 262 264 264 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13257 LenP2D= 41183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.55D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 263 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1178.13819454561 -1178.26500211586 -0.126807570252 -1178.46674698884 -0.201744872982 -1177.32662803236 1.140118956482 -1178.58378290396 -1.257154871599 -1178.66671799631 -0.082935092354 -1178.68068226949 -0.013964273184 -1178.68170008454 -0.001017815050 -1178.68179506529 -0.000094980740 -1178.68181631171 -0.000021246422 -1178.68199108489 -0.000174773185 -1178.68198959551 0.000001489381 -1178.68199178261 -0.000002187102 -1178.68199181446 -0.000000031849 -1178.68199185777 -0.000000043305 -1178.68199186666 -0.000000008889 -1178.68199186695 -0.000000000293 -1178.68199186695 0.000000000002 -1178.68199186693 0.000000000015 -1178.68199187 19 1.174558052510e+03 -6.958485473376e+03 2.504227610707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98948688e+00 2.96003822e-01 9.77792344e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 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 1 1 0.003766604 -0.019210458 -0.000139224 0.044566232 -0.028086844 0.055967680 -0.013145736 0.014494096 -0.006831690 0.017857671 0.015026400 -0.079801356 -0.027876111 0.065061648 -0.005240383 0.057183183 -0.045328456 0.013583903 0.000545967 0.007352794 -0.023710163 -0.010071053 0.006302172 -0.012958152 0.002334423 0.001933629 0.017201564 0.001023590 -0.007582070 0.021685344 -0.000442494 -0.003512900 0.012553970 0.008334522 0.000173787 -0.005772476 -0.044427482 0.025449939 -0.042188044 -0.010581299 -0.022323951 0.074288754 0.016983884 -0.052264022 0.003840953 0.007061365 -0.004069025 0.008193075 0.012423252 -0.002669303 -0.002541073 -0.012351637 0.004661778 -0.005590123 -0.012278532 0.005049493 -0.007007238 -0.037395902 0.043683207 -0.017944083 0.007003308 -0.005431868 -0.006814358 0.000058282 0.008695576 0.008237918 -0.010958977 -0.005325354 -0.004020037 0.005158285 0.001546758 0.012895301 -0.008404673 0.004154285 -0.015337982 0.002598242 -0.001172195 0.001560352 -0.002250654 -0.000832173 0.005045738 0.001428586 -0.000709213 0.001373972 -0.002177705 0.000381915 0.000756566 -0.001441530 0.001068988 -0.002492193 0.001916048 0.007889688 -0.000735212 0.002190448 0.001732624 0.000112456 0.001566038 -0.006390821 0.003889029 -0.001406121 -0.002100615 0.001302457 0.002199691 -0.004505311 0.001355228 -0.001505072 0.000995291 -0.001387210 0.004805030 0.002724376 -0.002264645 -0.003726433 -0.005267300 0.001648275 0.001988290 -0.001421065 -0.001230080 -0.002551533 -0.000175501 -0.001486811 0.079801356 0.019455133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1178.71036819945 -1178.71039966123 -0.000031461778 -1178.71041750739 -0.000017846156 -1178.71040651366 0.000010993725 -1178.71041861958 -0.000012105916 -1178.71041897175 -0.000000352174 -1178.71041906758 -0.000000095825 -1178.71041907312 -0.000000005539 -1178.71041907338 -0.000000000264 -1178.71041907345 -0.000000000067 -1178.71041907341 0.000000000038 -1178.71041907 11 1.173343871143e+03 -6.886221353656e+03 2.468963665700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821602 -18.804878 -18.786957 -18.776933 -18.761325 -18.757607 -14.077845 -14.037168 -10.041735 -10.033452 -10.027441 -10.021600 -9.989378 -9.982353 -9.968543 -9.966984 -9.952970 -9.943568 -9.938975 -9.938604 -9.930880 -9.929355 -9.902471 -9.888635 -1.023638 -1.008840 -0.983021 -0.976422 -0.945689 -0.932147 -0.916448 -0.874902 -0.799717 -0.752749 -0.715381 -0.706808 -0.704647 -0.686213 -0.643849 -0.626769 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2.745614 2.853273 2.677050 2.764479 2.772451 2.806638 2.566533 2.853923 2.777570 2.790207 2.754234 2.783463 2.839214 2.776089 2.868398 2.893025 2.883181 2.825371 2.774827 2.856179 2.802347 2.768956 2.693277 2.588175 2.658080 2.679623 2.632657 2.645854 2.619390 2.805289 2.963320 2.926472 2.750233 2.914481 2.804226 2.669480 2.808018 3.339867 3.638549 3.063613 3.287899 4.266970 5.069069 5.087437 5.108658 5.319497 5.204178 5.392934 57.410846 57.412990 57.412523 57.405648 57.402452 57.405905 57.410820 57.396067 57.396148 57.391698 57.383982 57.381003 57.397694 57.396995 57.391783 57.382051 80.072670 80.067034 105.848359 105.847346 105.844840 105.841271 105.840859 105.840997 1.173343871143D+03 PT10197.500S 2018-02-22T10:51:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O 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 H H -0.249169 -0.222670 -0.252799 -0.080638 -0.169838 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0.50848 0.26228 0.50794 0.23638 0.50696 0.27888 0.50654 0.27178 0.50793 0.23946 0.50815 0.26054 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O 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 H H -0.254437 -0.232640 -0.272444 -0.119809 -0.219535 -0.196979 -0.416574 0.010667 -0.350961 0.053509 0.359537 0.052862 0.064382 0.093980 0.258360 -0.377774 -0.342091 -0.203399 -0.231065 0.187740 -0.259431 -0.659941 -0.256580 -0.662777 0.315488 0.337799 0.237273 0.273620 0.236828 0.241375 0.226378 0.237227 0.226612 0.238107 0.229239 0.255683 0.214166 0.221678 0.252613 0.231313 0.00000 -1.88827480e+00 2.12781067e-02 1.57202985e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7995 0.0541 3.9957 6.2453 -105.0241 -130.0666 -148.4307 -2.4877 3.4282 -8.0802 22.8164 -2.2262 -20.5902 -2.4877 3.4282 -8.0802 -4.6182 -32.7196 52.7739 -10.5554 86.2833 12.1787 -39.3898 16.3661 80.0575 -22.0904 -5066.3711 -3645.8058 -1320.0200 68.8701 -115.8563 89.6860 -221.8830 -202.9493 -147.9312 -1504.7867 -1148.2141 -906.4888 12.2703 -125.2461 21.4012 0 -1178.7104191 6.698E-9 1.114E-5 16.9634351,-1.6551108,-15.3083243,-1.8495473,2.5487997,-6.0073996 C01 [X(C16H16N2O6)] -1.8882748 0.0212781 1.5720298 @ 0.000009496 -0.000015265 0.000002732 0.000013118 0.000004840 0.000008478 0.000001620 0.000017235 -0.000017881 0.000014250 0.000006385 -0.000018305 -0.000000914 -0.000007891 0.000009518 -0.000001309 -0.000026698 -0.000015712 0.000021443 0.000010145 0.000000461 0.000006972 0.000004137 -0.000009418 0.000017786 -0.000024465 -0.000007937 -0.000015195 -0.000037349 0.000021071 -0.000002765 -0.000017839 0.000003520 -0.000006584 0.000017844 -0.000002371 -0.000024999 0.000016307 -0.000014259 -0.000005702 0.000016432 0.000031179 -0.000002257 0.000020894 -0.000022480 0.000003579 0.000005156 -0.000002983 0.000001692 -0.000001943 0.000001723 -0.000000715 0.000003315 -0.000000225 -0.000001425 0.000001562 -0.000000082 -0.000016177 0.000004495 0.000047057 -0.000000794 -0.000007036 -0.000007920 0.000007514 0.000000737 0.000007257 0.000007934 -0.000002618 0.000003294 -0.000008664 0.000018544 0.000005019 -0.000007446 0.000000663 -0.000001644 -0.000003045 -0.000001839 -0.000001054 0.000001730 0.000004036 0.000000438 0.000000260 0.000000750 0.000000314 0.000001482 0.000003391 -0.000000210 0.000000784 0.000002690 -0.000000888 -0.000005337 -0.000002975 0.000000613 0.000004713 -0.000000094 -0.000002937 0.000003463 0.000012944 -0.000002246 -0.000007586 -0.000005779 0.000000467 0.000001668 -0.000002284 -0.000000718 -0.000000727 -0.000002449 -0.000001543 -0.000000670 -0.000000804 0.000000283 -0.000011835 -0.000005079 -0.000006439 0.000007673 -0.000003060 -0.000007242 -0.000003031 -0.000007034 0.000001071 316.18099999999976 AuxInfo=1/0/N:22,24,21,23,19,18,17,16,12,11,9,10,14,13,15,20,8,7,4,2,5,6,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1,22.1/rA:40OO1OO1O1O1NN2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s7;s8s11;s2s7s10;s4s9;s1s5s9;s11;s12;s16;s17s18;s3s6s14;s1;s21;s3;s23;s9;s7;s16;s17;s18;s19;s21;s21;s23;s23;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000258136 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H16N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.18099999999976 0 1 AuxInfo=1/0/N:22,24,21,23,19,18,17,16,12,11,9,10,14,13,15,20,8,7,4,2,5,6,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1,22.1/rA:40OO1OO1O1O1NN2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s7;s8s11;s2s7s10;s4s9;s1s5s9;s11;s12;s16;s17s18;s3s6s14;s1;s21;s3;s23;s9;s7;s16;s17;s18;s19;s21;s21;s23;s23;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6698.inp" -scrdir="/scratch/" chk=000258136-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 000258136 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 16 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000087 0.000030 0.051604 0.015206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.985532e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2065.2033949401 272 640 272 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:22,24,21,23,19,18,17,16,12,11,9,10,14,13,15,20,8,7,4,2,5,6,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1,22.1/rA:40OO1OO1O1O1NN2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s7;s8s11;s2s7s10;s4s9;s1s5s9;s11;s12;s16;s17s18;s3s6s14;s1;s21;s3;s23;s9;s7;s16;s17;s18;s19;s21;s21;s23;s23;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.932663 0.000000 4.652057 4.469249 0.000000 3.168685 5.343212 3.540938 0.000000 2.336733 3.479427 5.229416 3.500612 0.000000 5.446167 6.245825 2.341008 2.891039 5.809605 0.000000 5.560753 2.341790 4.874977 5.866335 4.305422 6.254829 0.000000 4.667444 3.646736 3.314865 3.529213 3.597053 3.791150 2.803410 0.000000 2.383855 2.899312 2.762753 2.465776 2.483525 3.790353 3.797018 2.448269 0.000000 3.685291 2.442643 3.090038 3.470175 2.868376 4.191394 2.421759 1.323259 1.513751 0.000000 6.319108 3.635001 5.064538 5.941996 4.864323 6.020603 1.399685 2.473426 4.310480 2.797334 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6.381501 4.228547 3.723469 6.156153 4.802154 2.830062 2.448049 5.123602 6.287647 6.968297 2.461936 1.404440 1.422908 0.000000 4.421420 5.048917 1.393202 2.418778 4.851537 1.245193 5.296404 3.058558 2.633324 3.144561 5.283040 4.254828 4.435489 1.550236 3.961451 6.543188 4.837516 6.910068 6.173977 0.000000 1.498851 4.911859 6.145797 4.222382 2.786284 6.781186 6.583095 5.880517 3.787631 4.938471 7.379206 7.047301 5.316832 4.416869 2.452314 8.704065 8.150886 9.594081 9.354294 5.835311 0.000000 2.488820 4.707333 6.923323 5.540120 3.344898 7.921598 6.604331 6.548205 4.529698 5.445760 7.604229 7.558039 5.402669 5.508314 3.219093 8.851091 8.783091 9.894265 9.870118 6.859694 1.530660 0.000000 6.096734 5.592631 1.500967 4.836078 6.712337 2.795356 5.773061 4.403455 4.250857 4.376381 5.829019 5.153843 5.135121 3.818856 5.746574 6.884135 5.718558 7.294270 6.777155 2.461675 7.587118 8.330664 0.000000 6.498340 6.588986 2.491174 5.353739 7.556435 3.362331 7.124345 5.727562 5.095309 5.566698 7.295278 6.609420 6.330145 4.519803 6.458337 8.390491 7.178233 8.822739 8.275456 3.225212 7.924880 8.716007 1.530592 0.000000 2.478039 2.697419 2.487108 3.176461 3.248151 4.072048 4.065384 3.223393 1.106681 2.144668 4.787168 4.415340 2.729023 2.165972 2.147488 6.185804 5.618389 7.069252 6.834808 2.835322 3.944590 4.502713 3.888345 4.571126 0.000000 6.156140 2.531704 5.681557 6.798159 4.931443 7.215023 1.025661 3.828721 4.612317 3.350429 2.107062 3.358460 2.070429 5.843192 5.073850 2.687740 4.561118 4.081016 4.847596 6.223767 7.078642 6.886350 6.504670 7.819754 4.745112 0.000000 8.211995 4.958729 7.019193 8.116439 6.639856 8.095651 2.730054 4.654326 6.371483 4.881543 2.185255 3.469345 4.136047 7.248356 6.959990 1.096328 3.943307 2.179098 3.456982 7.392289 9.149539 9.119690 7.577262 9.057911 6.723577 2.516821 0.000000 7.047185 6.128440 5.011573 5.039732 5.755869 4.480294 4.576656 2.630678 4.937981 3.949724 3.442920 2.157997 4.881336 4.617676 5.825088 3.940556 1.094019 3.454104 2.190905 4.469806 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8.364662 4.375966 6.958016 9.325242 9.368184 11.189128 11.230610 2.551071 3.108992 8.189037 8.894618 0.000000 2.789872 4.065184 6.894102 5.669774 2.868646 7.980984 5.829475 6.086019 4.353046 4.984913 6.854592 6.947657 4.749367 5.521224 3.035151 8.028712 8.196157 9.108620 9.189039 6.878837 2.181183 1.102542 8.315842 8.881308 4.427692 6.037298 8.232425 8.482748 10.037065 10.163180 3.111921 2.520718 8.393283 8.974190 1.793497 0.000000 3.443744 5.734826 7.987082 6.363366 4.154044 8.874862 7.576111 7.534475 5.573781 6.479571 8.559491 8.521153 6.430148 6.467154 4.192806 9.766327 9.710682 10.796821 10.777768 7.858223 2.168153 1.105985 9.398202 9.736062 5.591324 7.817269 10.008203 9.874202 11.744484 11.711110 2.545357 2.553244 9.591183 10.090813 1.791207 1.790323 0.000000 7.586863 7.426895 3.444757 6.403856 8.604698 4.176677 7.830343 6.557080 6.129419 6.473113 7.939461 7.300595 7.155511 5.572073 7.525319 8.925185 7.770048 9.292148 8.762177 4.201904 9.014874 9.767516 2.166793 1.105701 5.592333 8.477725 9.563785 7.549775 10.171364 9.303346 9.033111 9.573065 2.537688 2.556634 9.375391 9.917241 10.792546 0.000000 6.445559 7.110217 2.801871 4.944755 7.573373 2.894953 7.652832 5.904976 5.202891 5.838026 7.748120 6.896195 6.796561 4.334199 6.475372 8.887724 7.368482 9.234996 8.545117 3.048266 7.814644 8.765736 2.183517 1.102685 4.819460 8.428837 9.637367 6.985299 10.207561 9.084382 7.742751 8.295647 3.112525 2.516985 8.491462 9.013097 9.738323 1.787892 0.000000 6.102019 6.274503 2.723193 5.500016 7.405532 4.034416 7.152114 6.024850 4.990399 5.618589 7.529624 6.978770 6.229688 4.641719 6.239325 8.686359 7.724654 9.273026 8.842300 3.621700 7.481083 8.159778 2.183359 1.103403 4.268043 7.768721 9.268983 7.585373 10.234955 9.537122 7.456344 8.146805 2.551681 3.108480 7.696095 8.386173 9.163610 1.789375 1.796334 0.000000 C16H16N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:22,24,21,23,19,18,17,16,12,11,9,10,14,13,15,20,8,7,4,2,5,6,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1,22.1/rA:40OO1OO1O1O1NN2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s7;s8s11;s2s7s10;s4s9;s1s5s9;s11;s12;s16;s17s18;s3s6s14;s1;s21;s3;s23;s9;s7;s16;s17;s18;s19;s21;s21;s23;s23;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2648076 0.1850201 0.1340560 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= 15576 NPrTT= 80752 LenC2= 13257 LenP2D= 41183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.55D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 263 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1178.15650256799 -1178.25270686158 -0.096204293592 -1178.45504050141 -0.202333639828 -1177.17504826065 1.279992240756 -1178.60672540178 -1.431677141125 -1178.67291184493 -0.066186443152 -1178.70648190228 -0.033570057350 -1178.70984239688 -0.003360494599 -1178.71035770259 -0.000515305705 -1178.71039146552 -0.000033762939 -1178.71040069519 -0.000009229670 -1178.71037713335 0.000023561845 -1178.71037562938 0.000001503972 -1178.71037772555 -0.000002096177 -1178.71037769363 0.000000031927 -1178.71037777249 -0.000000078866 -1178.71037777537 -0.000000002880 -1178.71037777557 -0.000000000197 -1178.71037777565 -0.000000000081 -1178.71037777561 0.000000000044 -1178.71037778 20 1.173344110430e+03 -6.886221980701e+03 2.468964097555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447776. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 7.32D+02 1.66D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 3.00D+02 3.93D+00. 120 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 8.59D-01 7.46D-02. 120 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 4.90D-04 1.72D-03. 92 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 9.92D-08 2.84D-05. 16 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.97D-11 4.92D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 5.04D-15 6.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 591 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.354 -2.595 177.912 -21.190 -20.253 174.949 546.060 -9.711 296.215 -85.859 -74.589 385.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4263.900S 2018-02-22T11:09:25.000+01:00 -18.82161 -18.80488 -18.78696 -18.77693 -18.76132 -18.75761 -14.07783 -14.03716 -10.04174 -10.03345 -10.02743 -10.02160 -9.98937 -9.98233 -9.96854 -9.96697 -9.95297 -9.94357 -9.93897 -9.93860 -9.93087 -9.92935 -9.90247 -9.88863 -1.02364 -1.00884 -0.98302 -0.97642 -0.94569 -0.93214 -0.91644 -0.87489 -0.79971 -0.75275 -0.71538 -0.70680 -0.70464 -0.68621 -0.64385 -0.62677 -0.60867 -0.59361 -0.58273 -0.56491 -0.53168 -0.51895 -0.50347 -0.49359 -0.48805 -0.46419 -0.45246 -0.44442 -0.43812 -0.43201 -0.42599 -0.42425 -0.41516 -0.41232 -0.40797 -0.40149 -0.39003 -0.38843 -0.37977 -0.37696 -0.36610 -0.36097 -0.35873 -0.34960 -0.34818 -0.34360 -0.34022 -0.33685 -0.33290 -0.32937 -0.31774 -0.30901 -0.29619 -0.29237 -0.27119 -0.26255 -0.25484 -0.25390 -0.24524 -0.23171 -0.22152 -0.22091 -0.21626 -0.12039 -0.11648 -0.06362 -0.05314 -0.04720 -0.01248 0.01360 0.03739 0.04180 0.05599 0.07287 0.08255 0.09465 0.09567 0.09795 0.10994 0.11246 0.11743 0.12641 0.12894 0.13437 0.14317 0.14531 0.15078 0.15421 0.15886 0.16194 0.16460 0.17023 0.17459 0.18139 0.18682 0.18811 0.19236 0.19410 0.20292 0.20594 0.21309 0.22185 0.22883 0.23801 0.24234 0.25216 0.25438 0.25532 0.26261 0.26578 0.26909 0.27400 0.27907 0.28509 0.29239 0.29810 0.29931 0.30373 0.31198 0.31355 0.31537 0.32250 0.33046 0.33758 0.34374 0.34696 0.35466 0.35839 0.36585 0.37062 0.37468 0.38060 0.38651 0.39417 0.39734 0.40255 0.40848 0.41964 0.43111 0.43454 0.44346 0.45476 0.45924 0.46481 0.47558 0.48029 0.49008 0.50522 0.51716 0.52149 0.52483 0.53389 0.54651 0.56188 0.56881 0.57745 0.58233 0.59289 0.60135 0.62554 0.63957 0.65083 0.65878 0.68302 0.68822 0.71800 0.73959 0.74414 0.77020 0.77836 0.78581 0.79876 0.80925 0.82073 0.82349 0.84447 0.85263 0.86315 0.86980 0.87705 0.88038 0.89056 0.89856 0.90749 0.91817 0.92438 0.93382 0.93678 0.95521 0.96943 0.97742 0.98302 1.00079 1.01745 1.02097 1.02427 1.05280 1.06822 1.07433 1.07892 1.08415 1.09427 1.09818 1.11314 1.12208 1.12993 1.13466 1.17752 1.18471 1.20648 1.25119 1.26885 1.27430 1.34379 1.39852 1.45621 1.47414 1.51396 1.64716 1.68033 1.70130 1.72804 1.74657 1.77480 22.26659 22.35338 22.44268 22.47568 22.49077 22.49512 22.51904 22.54445 22.55778 22.59857 22.60465 22.61885 22.62606 22.64073 22.67948 22.74435 31.46595 31.54767 41.49541 41.51464 41.51570 41.53227 41.55224 41.57115 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O 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 H H -0.254481 -0.232656 -0.272443 -0.119799 -0.219585 -0.196978 -0.416781 0.010365 -0.351133 0.053959 0.359744 0.053071 0.064423 0.093997 0.258404 -0.377942 -0.342161 -0.203396 -0.231080 0.187725 -0.259400 -0.659860 -0.256582 -0.662747 0.315467 0.337801 0.237310 0.273640 0.236816 0.241373 0.226366 0.237233 0.226610 0.238117 0.229218 0.255672 0.214140 0.221671 0.252609 0.231295 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N C C C C C C C C C C C C C C C C -0.254481 -0.232656 -0.272443 -0.119799 -0.219585 -0.196978 -0.078981 0.010365 -0.035666 0.053959 0.359744 0.053071 0.064423 0.093997 0.258404 -0.140632 -0.068521 0.033419 0.010293 0.187725 0.204199 0.039170 0.208146 0.042829 0.00000 1.73631570e+00 -1.01794005e-01 1.73580696e+00 2.85354087e+02 -2.59543557e+00 1.77912017e+02 -2.11900635e+01 -2.02533259e+01 1.74949188e+02 -7.3052 -4.4735 -4.3954 -0.0008 -0.0007 -0.0001 20.6534 22.0424 34.0066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5173 21.9962 33.9917 35.0950 46.5264 59.1656 68.6852 77.4016 92.5970 97.8790 99.4373 123.6803 132.1816 166.8572 196.6253 200.5721 230.4440 248.2303 254.6102 294.0680 299.4054 318.6836 336.2638 348.8357 384.0065 405.7207 420.6184 428.5568 452.9851 472.4858 500.0819 538.6293 544.8164 559.2607 595.2807 602.0789 660.0652 679.5700 704.6966 719.1649 727.3027 746.5979 759.1872 777.4899 779.6774 806.8086 814.1311 818.3509 824.7181 867.4403 870.9266 888.1936 900.2943 934.6477 958.6133 991.5474 1003.4466 1010.3893 1024.1172 1032.7919 1095.1546 1097.3668 1105.0151 1120.6385 1132.2588 1141.3260 1155.9865 1159.9194 1170.7492 1220.3733 1229.8746 1253.3610 1265.6781 1275.9998 1277.1021 1282.9112 1318.9423 1351.3666 1355.6546 1377.9671 1393.4123 1394.6463 1409.7999 1457.6957 1458.7759 1462.9462 1463.4958 1466.4871 1475.2102 1484.4799 1484.6101 1543.7553 1580.4941 1619.7071 1622.7815 1639.2447 1641.4456 1650.9472 2994.1815 2995.6962 3024.2622 3032.4128 3033.6549 3089.4822 3091.0384 3097.1045 3097.1616 3122.9920 3123.0311 3130.0157 3149.4577 3163.0299 3179.6631 3504.0742 4.7256 5.4615 4.3096 4.5597 5.5434 3.0797 4.6070 5.8004 6.2246 5.3015 4.8867 5.8387 5.0388 3.4273 1.6639 1.7704 2.7997 3.2798 3.5560 3.0182 3.6978 4.5498 5.7786 13.0053 4.4910 6.7161 4.8737 4.3754 8.5035 3.1104 4.8242 7.1486 7.1397 3.9570 8.3192 7.3799 4.2871 5.2972 8.2306 2.0819 3.3042 2.4095 5.4422 1.5925 2.2883 1.5841 1.4139 2.7578 4.0324 4.9783 1.5305 5.8778 5.6501 4.6017 1.3756 1.3289 2.7060 3.1049 2.1239 3.5616 2.1505 2.1666 2.1223 1.8803 2.9048 4.9447 1.6895 1.7217 1.1265 2.4393 2.4899 1.9400 2.0695 1.1186 1.1326 2.1222 3.9533 1.2593 1.2898 2.7055 1.2272 1.2312 3.6066 1.0905 1.0915 1.0446 1.0488 3.3515 2.5354 1.0525 1.0515 10.3218 6.7807 5.9216 6.4760 9.9643 10.8772 11.5546 1.0364 1.0362 1.0803 1.0596 1.0597 1.0973 1.0974 1.1032 1.1033 1.1064 1.1063 1.0882 1.0900 1.0939 1.1000 1.0770 0.0012 0.0016 0.0029 0.0033 0.0071 0.0064 0.0128 0.0205 0.0314 0.0299 0.0285 0.0526 0.0519 0.0562 0.0379 0.0420 0.0876 0.1191 0.1358 0.1538 0.1953 0.2722 0.3850 0.9324 0.3902 0.6514 0.5080 0.4735 1.0280 0.4091 0.7108 1.2219 1.2486 0.7292 1.7369 1.5762 1.1005 1.4413 2.4082 0.6344 1.0298 0.7913 1.8481 0.5672 0.8196 0.6075 0.5522 1.0882 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