Gaussian 09 GINC-KIMIK2065 CBGUSER 000258980 EM64L-G09RevD.01 21-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 261.6222999999998 0 1 AuxInfo=1/0/N:11,12,18,19,16,9,10,7,8,15,17,14,13,6,1,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,19.1/rA:39ClO1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s2s5s6;s4;s14;s14;s1s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s5;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23473.inp" -scrdir="/scratch/" chk=000258980.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258980 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 18 19 17 13 6 7 8 9 10 14 13 36 37 11 12 13 9 20 21 10 22 23 24 25 26 27 28 29 30 31 32 33 15 16 17 34 18 35 19 19 38 39 1.7348 1.22 1.5046 1.5022 1.4989 1.4945 1.4942 1.4139 1.3908 1.0078 1.0079 1.537 1.5333 1.5637 1.5418 1.1112 1.1134 1.5433 1.1127 1.1107 1.1147 1.113 1.1134 1.1143 1.0971 1.0955 1.0989 1.093 1.0973 1.1002 1.4166 1.4191 1.3899 1.0886 1.3916 1.0883 1.3935 1.4003 1.0912 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 7 9 9 10 13 13 36 3 3 3 11 11 12 3 3 3 9 9 20 3 3 3 10 10 22 4 4 4 7 7 24 4 4 4 8 8 26 6 6 6 28 28 29 6 6 6 31 31 32 2 2 5 4 4 15 14 14 17 14 14 18 1 1 15 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 8 10 14 14 36 37 37 11 12 13 12 13 13 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 6 6 15 16 16 17 34 34 18 35 35 15 19 19 19 38 38 18 39 39 112.604 113.7326 108.6301 111.0864 118.6893 118.5459 121.6582 119.5964 116.8611 110.4485 114.4219 106.7819 110.1171 106.5044 108.1858 109.0101 109.4298 112.7134 109.0587 109.5832 106.9765 109.0219 112.5888 109.3771 109.8376 108.6069 107.3248 109.2914 109.6402 111.2174 109.0246 110.2226 107.4018 109.6279 111.1196 109.6014 109.98 109.0276 107.4355 111.9545 111.9604 110.7837 107.8418 107.3131 106.7226 112.1248 112.2047 110.7956 108.2872 107.8569 105.2437 119.9408 123.0903 116.8872 120.4858 120.6191 118.6705 118.75 121.0188 120.2233 120.5213 120.0555 119.4155 118.1828 118.5135 123.3031 121.1837 119.537 119.2792 117.5678 121.2715 121.1606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 14 14 14 9 9 9 14 14 14 9 9 10 10 36 36 37 37 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 11 11 12 12 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 16 16 4 4 15 15 14 14 34 34 14 14 35 35 1 1 15 15 16 16 38 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 12 13 11 12 13 9 20 21 9 20 21 10 22 23 10 22 23 7 24 25 7 24 25 8 26 27 8 26 27 15 16 15 16 2 6 2 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 5 2 5 2 5 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 17 34 17 34 18 35 18 35 1 19 1 19 19 38 19 38 18 39 18 39 17 39 17 39 179.6258 54.7046 -64.9622 55.4974 -69.4237 170.9095 170.5367 51.3434 -67.5573 -62.5632 178.2435 59.3428 -171.6304 66.2147 -53.0089 62.1204 -60.0345 -179.2581 -58.0363 -177.4832 63.8848 159.3233 39.8764 -78.7556 57.7947 -63.9843 177.427 -159.5052 78.7157 -39.873 -21.5661 163.952 -161.4352 24.0828 -169.8799 13.3072 -5.9971 177.19 44.4412 -76.806 164.1893 171.778 50.5309 -68.4738 -71.1448 167.6081 48.6033 59.5873 -62.5403 -179.8497 -65.5087 172.3637 55.0542 178.4651 56.3375 -60.972 133.714 -49.5825 -108.2555 68.448 10.0984 -173.1981 60.0567 179.8831 -62.4616 179.4807 -60.6929 56.9624 -63.7254 56.101 173.7563 -59.4552 63.0044 -179.4384 64.3457 -173.1947 -55.6375 -178.5576 -56.098 61.4592 -173.9542 5.0303 0.6339 179.6184 173.9455 -5.0411 -0.6352 -179.6217 179.8209 -0.4739 0.8281 -179.4667 0.4539 -179.6611 179.4469 -0.6681 179.9831 -0.1162 0.2788 -179.8206 -0.2619 179.8373 179.8528 -0.048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 234 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 10876 LenP2D= 34750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.31D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00283 0.00315 0.00360 0.00448 0.00492 0.00703 0.00836 0.01181 0.01738 0.01845 0.01858 0.01950 0.01994 0.02042 0.02121 0.02128 0.02154 0.02169 0.02207 0.02509 0.02884 0.04027 0.04213 0.04424 0.04684 0.05312 0.05343 0.05421 0.05584 0.05656 0.05684 0.05736 0.05916 0.06024 0.06108 0.07421 0.08030 0.08782 0.08883 0.08991 0.09018 0.09199 0.09987 0.12787 0.14433 0.14927 0.15634 0.15904 0.15971 0.15998 0.16005 0.16009 0.16023 0.16037 0.16049 0.16089 0.16122 0.16299 0.16893 0.17681 0.20644 0.21272 0.21839 0.22101 0.22222 0.24688 0.24897 0.24960 0.25656 0.27125 0.27654 0.28258 0.28914 0.29156 0.29190 0.30888 0.31224 0.31830 0.32113 0.32232 0.32283 0.32320 0.32362 0.32488 0.32555 0.32675 0.33244 0.33547 0.33662 0.33841 0.33986 0.34203 0.34428 0.34549 0.34686 0.35020 0.35259 0.35471 0.35892 0.39745 0.41249 0.44223 0.45570 0.46025 0.46367 0.46450 0.47049 0.47856 0.52458 0.89550 RFO step: Lambda=-5.25264141D-08. 1 2 3 0.00193560 0.00000219 0.00000000 0.00000082 0.00000042 0.00000042 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.46265 2.39285 2.85683 2.81398 2.80659 2.78775 2.79868 2.67219 2.60377 1.93630 1.92494 2.93858 2.93070 2.96391 2.90857 2.08708 2.10573 2.90825 2.11010 2.08229 2.08538 2.10863 2.10626 2.07977 2.08736 2.08707 2.08498 2.08934 2.08437 2.08231 2.70158 2.70353 2.65417 2.06262 2.65852 2.06651 2.65492 2.67655 2.07045 2.06438 1.98333 2.03116 1.89368 1.96970 2.09241 2.09664 2.04531 2.09433 2.14304 1.92615 1.99492 1.88646 1.90910 1.83355 1.90650 1.93575 1.90749 1.94542 1.89862 1.88934 1.88598 1.91663 1.95156 1.91598 1.90142 1.88561 1.89126 1.93385 1.90608 1.94203 1.88116 1.91203 1.88707 1.95015 1.91884 1.92112 1.89366 1.89793 1.88053 1.94024 1.94700 1.90102 1.90563 1.89031 1.87773 1.92895 1.95523 1.91056 1.89984 1.90195 1.86564 2.16050 2.13455 1.98618 2.11342 2.11573 2.05363 2.08698 2.12021 2.07566 2.11018 2.10184 2.07064 2.05597 2.07265 2.15447 2.12353 2.08063 2.07891 2.03738 2.11968 2.12612 3.05062 0.89028 -1.23641 0.83176 -1.32858 2.82792 2.92737 0.83422 -1.24928 -1.06710 3.12294 1.03943 -2.96205 1.20825 -0.89137 1.05865 -1.05423 3.12933 -0.89927 -2.96882 1.23253 2.75690 0.68735 -1.39448 0.91117 -1.19248 3.02177 -2.74638 1.43315 -0.63578 0.05990 -3.05045 -2.52972 0.64312 -3.09769 0.10989 0.01093 -3.06468 0.81161 -1.31997 2.89312 3.02077 0.88920 -1.18090 -1.21782 2.93379 0.86369 1.05886 -1.06303 -3.12933 -1.11060 3.05070 0.98439 -3.10866 1.05263 -1.01367 2.69034 -0.51613 -1.53632 1.54040 0.51005 -2.69642 0.98360 3.06818 -1.16563 3.08203 -1.11658 0.93280 -1.15582 0.92876 2.97814 -0.98827 1.13003 -3.11230 1.15453 -3.01036 -0.96951 -3.07758 -0.95928 1.08157 -3.08993 0.08004 0.02149 -3.09172 3.10043 -0.00608 -0.01095 -3.11746 3.13927 -0.01739 -0.02997 3.09655 -0.00481 -3.12965 3.10231 -0.02253 3.12792 -0.01535 0.00153 3.14145 0.00964 -3.13027 3.13450 -0.00542 -0.00004 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00002 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 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00004 -0.00008 0.00004 -0.00004 -0.00015 -0.00003 -0.00010 0.00000 0.00001 -0.00014 0.00004 0.00005 -0.00010 0.00001 0.00002 -0.00013 0.00000 0.00003 -0.00005 -0.00002 0.00001 0.00000 0.00006 0.00005 -0.00004 0.00004 -0.00007 0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00005 0.00000 -0.00003 -0.00008 0.00003 0.00009 0.00000 0.00005 -0.00014 0.00000 -0.00001 0.00007 0.00019 -0.00008 -0.00011 -0.00003 0.00005 0.00000 -0.00005 -0.00004 -0.00002 -0.00001 0.00010 0.00003 0.00001 0.00006 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00003 -0.00004 -0.00001 0.00006 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00008 0.00015 -0.00023 0.00043 0.00034 0.00006 0.00000 -0.00009 0.00003 0.00011 -0.00013 0.00009 -0.00004 -0.00008 0.00009 -0.00002 0.00003 0.00002 -0.00003 -0.00009 -0.00010 0.00006 -0.00002 0.00002 0.00006 0.00000 -0.00021 0.00003 0.00012 0.00011 -0.00004 -0.00001 -0.00018 0.00004 0.00016 -0.00015 0.00026 -0.00013 -0.00005 -0.00002 0.00010 0.00009 -0.00002 -0.00010 0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00010 -0.00006 -0.00005 0.00006 -0.00006 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00032 -0.00055 -0.00042 -0.00059 -0.00082 -0.00069 0.00025 0.00018 0.00029 0.00047 0.00040 0.00052 -0.00019 -0.00018 -0.00019 -0.00037 -0.00036 -0.00038 -0.00091 -0.00094 -0.00103 -0.00204 -0.00207 -0.00216 0.00115 0.00143 0.00147 0.00231 0.00259 0.00263 0.00202 0.00221 0.00097 0.00116 0.00064 0.00052 -0.00037 -0.00049 -0.00042 -0.00048 -0.00041 -0.00019 -0.00025 -0.00018 -0.00026 -0.00032 -0.00025 0.00056 0.00055 0.00059 0.00037 0.00035 0.00040 0.00040 0.00039 0.00043 0.00009 0.00021 0.00004 0.00016 0.00009 0.00021 0.00011 0.00010 0.00013 0.00015 0.00014 0.00017 0.00004 0.00002 0.00006 -0.00043 -0.00060 -0.00069 -0.00042 -0.00058 -0.00068 -0.00038 -0.00054 -0.00064 0.00006 0.00021 -0.00012 0.00003 0.00000 0.00025 0.00018 0.00042 -0.00005 0.00000 -0.00020 -0.00014 -0.00013 0.00003 -0.00037 -0.00021 0.00010 -0.00007 0.00005 -0.00012 0.00001 0.00018 -0.00014 0.00003 3.46250 2.39284 2.85682 2.81405 2.80678 2.78767 2.79857 2.67216 2.60382 1.93630 1.92489 2.93855 2.93068 2.96390 2.90867 2.08711 2.10574 2.90831 2.11009 2.08229 2.08541 2.10863 2.10626 2.07976 2.08732 2.08706 2.08497 2.08931 2.08433 2.08230 2.70164 2.70350 2.65414 2.06259 2.65851 2.06651 2.65492 2.67650 2.07045 2.06436 1.98332 2.03124 1.89383 1.96947 2.09285 2.09699 2.04537 2.09433 2.14295 1.92618 1.99502 1.88633 1.90920 1.83351 1.90642 1.93584 1.90746 1.94546 1.89864 1.88931 1.88589 1.91653 1.95162 1.91596 1.90145 1.88567 1.89126 1.93364 1.90611 1.94214 1.88127 1.91199 1.88707 1.94997 1.91889 1.92128 1.89350 1.89819 1.88040 1.94019 1.94698 1.90112 1.90572 1.89029 1.87763 1.92899 1.95519 1.91055 1.89985 1.90196 1.86563 2.16053 2.13458 1.98613 2.11353 2.11567 2.05358 2.08703 2.12015 2.07566 2.11019 2.10187 2.07060 2.05599 2.07267 2.15443 2.12356 2.08062 2.07889 2.03738 2.11969 2.12611 3.05030 0.88973 -1.23683 0.83117 -1.32940 2.82723 2.92762 0.83440 -1.24899 -1.06663 3.12334 1.03995 -2.96224 1.20807 -0.89157 1.05828 -1.05459 3.12895 -0.90019 -2.96976 1.23150 2.75486 0.68528 -1.39664 0.91232 -1.19105 3.02324 -2.74407 1.43574 -0.63316 0.06192 -3.04824 -2.52874 0.64428 -3.09705 0.11040 0.01056 -3.06517 0.81119 -1.32044 2.89271 3.02058 0.88895 -1.18108 -1.21807 2.93347 0.86345 1.05942 -1.06248 -3.12875 -1.11023 3.05105 0.98479 -3.10826 1.05302 -1.01324 2.69042 -0.51593 -1.53628 1.54055 0.51014 -2.69621 0.98371 3.06828 -1.16549 3.08218 -1.11644 0.93297 -1.15579 0.92878 2.97820 -0.98870 1.12943 -3.11299 1.15411 -3.01094 -0.97018 -3.07796 -0.95983 1.08094 -3.08987 0.08025 0.02138 -3.09169 3.10044 -0.00583 -0.01077 -3.11703 3.13922 -0.01739 -0.03017 3.09641 -0.00494 -3.12963 3.10194 -0.02274 3.12802 -0.01541 0.00158 3.14133 0.00965 -3.13009 3.13435 -0.00539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.008789 0.001936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.363498e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 18 19 17 13 6 7 8 9 10 14 13 36 37 11 12 13 9 20 21 10 22 23 24 25 26 27 28 29 30 31 32 33 15 16 17 34 18 35 19 19 38 39 1.8324 1.2662 1.5118 1.4891 1.4852 1.4752 1.481 1.4141 1.3779 1.0246 1.0186 1.555 1.5509 1.5684 1.5392 1.1044 1.1143 1.539 1.1166 1.1019 1.1035 1.1158 1.1146 1.1006 1.1046 1.1044 1.1033 1.1056 1.103 1.1019 1.4296 1.4306 1.4045 1.0915 1.4068 1.0936 1.4049 1.4164 1.0956 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 7 9 9 10 13 13 36 3 3 3 11 11 12 3 3 3 9 9 20 3 3 3 10 10 22 4 4 4 7 7 24 4 4 4 8 8 26 6 6 6 28 28 29 6 6 6 31 31 32 2 2 5 4 4 15 14 14 17 14 14 18 1 1 15 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 8 10 14 14 36 37 37 11 12 13 12 13 13 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 6 6 15 16 16 17 34 34 18 35 35 15 19 19 19 38 38 18 39 39 113.6365 116.3768 108.5 112.8553 119.8865 120.1287 117.1877 119.9964 122.7874 110.3602 114.3003 108.0861 109.3835 105.0548 109.2342 110.9102 109.291 111.4646 108.7828 108.2512 108.0589 109.8151 111.8163 109.7776 108.9436 108.0376 108.3613 110.8012 109.2103 111.2699 107.7824 109.5514 108.1214 111.7354 109.9417 110.0722 108.4986 108.7435 107.7465 111.1676 111.555 108.9203 109.1845 108.307 107.586 110.5206 112.0263 109.4673 108.8527 108.9735 106.8934 123.7873 122.301 113.7995 121.0901 121.2222 117.6645 119.5749 121.479 118.9265 120.9045 120.4268 118.639 117.7985 118.7541 123.4419 121.6691 119.2113 119.1128 116.7335 121.4488 121.8176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 14 14 14 9 9 9 14 14 14 9 9 10 10 36 36 37 37 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 11 11 12 12 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 16 16 4 4 15 15 14 14 34 34 14 14 35 35 1 1 15 15 16 16 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 12 13 11 12 13 9 20 21 9 20 21 10 22 23 10 22 23 7 24 25 7 24 25 8 26 27 8 26 27 15 16 15 16 2 6 2 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 5 2 5 2 5 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 17 34 17 34 18 35 18 35 1 19 1 19 19 38 19 38 18 39 18 39 17 39 17 174.7876 51.0092 -70.841 47.6565 -76.1219 162.0278 167.7258 47.7974 -71.5786 -61.1405 178.9311 59.5551 -169.7132 69.2276 -51.0719 60.6561 -60.4031 179.2974 -51.5246 -170.1009 70.6185 157.9588 39.3825 -79.898 52.2064 -68.3239 173.1349 -157.3563 82.1134 -36.4277 3.4319 -174.7778 -144.942 36.8483 -177.4845 6.296 0.6265 -175.5931 46.5018 -75.6285 165.7637 173.0774 50.9472 -67.6606 -69.7759 168.0939 49.4861 60.6684 -60.9069 -179.2976 -63.6326 174.792 56.4014 -178.1132 60.3114 -58.0792 154.1449 -29.5722 -88.0248 88.2582 29.2237 -154.4933 56.356 175.7938 -66.7854 176.5871 -63.9751 53.4456 -66.2237 53.2141 170.6349 -56.6235 64.7459 -178.3215 66.1495 -172.4812 -55.5486 -176.3323 -54.9629 61.9697 -177.0399 4.5861 1.2315 -177.1425 177.6416 -0.3482 -0.6273 -178.6171 179.867 -0.9964 -1.7173 177.4193 -0.2756 -179.3158 177.7495 -1.2908 179.2165 -0.8794 0.0877 179.9918 0.5523 -179.3514 179.5934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.6222999999998 AuxInfo=1/0/N:11,12,18,19,16,9,10,7,8,15,17,14,13,6,1,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,19.1/rA:39ClO1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s2s5s6;s4;s14;s14;s1s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s5;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.147966 0.000000 7.752611 3.500333 0.000000 5.140386 6.083309 2.895109 0.000000 9.435974 2.261971 2.863259 5.308330 0.000000 9.125173 2.452818 1.504592 4.340524 2.519234 0.000000 6.700735 3.694272 1.502157 2.476503 3.416222 2.501536 0.000000 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4.988085 3.871347 4.418040 4.589747 4.744328 3.388768 1.994017 6.709676 6.483166 7.914297 6.350001 6.980222 7.908260 4.378592 0.000000 8.264651 3.218422 2.199125 4.193795 1.024646 2.536756 2.817785 3.405188 3.357412 3.859647 3.188247 3.957494 2.058768 5.422664 5.927894 6.508374 7.289675 7.765417 8.143384 2.634134 3.852647 4.314405 3.648503 4.222352 2.873470 3.465738 4.894042 2.823498 4.089340 3.758966 4.639349 4.175355 4.523876 5.478372 6.551661 0.000000 9.420389 2.596894 3.688890 5.821767 1.018635 3.422395 4.047515 5.048580 4.746309 5.630730 4.041596 4.586079 2.083143 7.018404 7.330895 8.196726 8.682007 9.415594 9.667128 3.403057 4.973797 5.837652 5.247884 5.380183 4.211713 5.248754 6.675021 3.812846 5.110162 4.147340 5.521128 4.675504 4.812830 6.699177 8.300404 1.793860 0.000000 4.965274 10.948954 7.353932 4.640130 9.529966 8.759600 7.060489 6.349764 5.937135 5.046344 9.252480 9.183947 9.795122 3.454223 3.913213 2.164267 3.399477 1.095634 2.171757 8.000997 7.003217 6.278820 6.857246 6.003477 6.362148 5.460362 4.389009 9.086887 8.947299 10.349665 8.692125 9.168195 10.257425 5.003329 2.465756 8.619876 10.316878 0.000000 2.934945 11.627257 8.293213 5.390934 10.073325 9.769970 7.637958 7.666685 6.254738 6.285641 10.537384 10.229944 10.516200 3.977677 3.461657 3.460627 2.183731 2.197947 1.092421 8.348809 7.666957 7.708034 8.370934 5.967160 6.506598 6.551964 6.009788 10.349313 10.451025 11.607967 9.943984 9.986393 11.331257 4.335071 4.346022 9.199372 10.700440 2.525541 0.000000 0.8194501 0.1310240 0.1190457 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= 228 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 10854 LenP2D= 34666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.91D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 229 229 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1243.49142321288 -1243.52130443683 -0.029881223958 -1243.77903996588 -0.257735529045 -1243.53688502261 0.242154943272 -1243.86746106767 -0.330576045060 -1243.89018392549 -0.022722857822 -1243.89185773867 -0.001673813180 -1243.89192150814 -0.000063769467 -1243.89192840498 -0.000006896840 -1243.89204535007 -0.000116945093 -1243.89204856779 -0.000003217723 -1243.89204683351 0.000001734278 -1243.89204971651 -0.000002882999 -1243.89204976103 -0.000000044520 -1243.89204976193 -0.000000000897 -1243.89204976222 -0.000000000287 -1243.89204976230 -0.000000000084 -1243.89204976232 -0.000000000017 -1243.89204976 18 1.239248738133e+03 -6.018907584233e+03 1.985237499862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. -2.69318802e-01 -9.65993848e-01 1.20711940e+00 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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020564064 0.034941791 -0.015535023 -0.042676680 0.023475011 -0.047182417 0.004521502 -0.004901529 -0.006292365 -0.005773895 0.006268398 0.013826392 0.008213513 -0.008603112 -0.001517675 -0.000249582 0.008070145 0.004673526 -0.000635163 0.004590817 0.008044116 -0.000890117 0.002478420 0.010152528 0.002446684 -0.002891205 -0.011293469 0.002053722 -0.006217565 -0.009671538 -0.002923488 -0.003702588 0.004684473 -0.005892778 0.002070123 -0.007792008 0.030741177 -0.013409146 0.041516547 -0.010955288 -0.003344918 -0.004640157 -0.005765123 -0.001207134 0.001483725 -0.005943150 -0.003489208 0.002371148 -0.008932730 -0.015235156 0.007670838 0.006423499 -0.006719286 0.003261968 0.007833767 -0.004446685 0.000940796 0.000981358 -0.003286503 0.001935174 0.001585169 -0.001851917 0.001238512 0.001899356 0.001232733 -0.001811631 0.002490356 0.004077417 -0.001662580 -0.006839613 -0.006288778 0.003833265 -0.000571177 -0.001327906 0.000517885 -0.000736671 0.001168211 -0.000855588 -0.007136485 0.006764861 -0.001571701 0.002128359 0.002302706 0.004100873 0.001358224 -0.005592356 -0.002538729 -0.003158981 0.001515682 -0.001617357 0.004122218 -0.007058372 0.000657178 0.001795131 0.002980939 -0.001649287 -0.002061996 -0.000355593 0.001562842 0.002999493 0.001923577 -0.000501737 0.001944983 -0.002276712 0.001016922 0.009244618 -0.008614132 0.004059801 -0.008328263 0.008553647 -0.001819312 0.001460090 -0.002471116 0.000983339 0.004663897 0.000876438 -0.000579272 0.047182417 0.010182515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1243.90756489342 -1243.90766901172 -0.000104118298 -1243.90766808797 0.000000923741 -1243.90769316491 -0.000025076939 -1243.90769596374 -0.000002798825 -1243.90769435454 0.000001609198 -1243.90769666257 -0.000002308031 -1243.90769669823 -0.000000035656 -1243.90769669933 -0.000000001107 -1243.90769669950 -0.000000000163 -1243.90769669949 0.000000000008 -1243.90769669952 -0.000000000028 -1243.90769670 12 1.238664787377e+03 -5.996631620225e+03 1.974337909235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.696367 -18.731403 -14.027671 -14.016507 -14.013285 -9.999811 -9.964092 -9.958384 -9.957795 -9.944308 -9.943047 -9.937417 -9.934922 -9.915970 -9.912120 -9.908681 -9.908588 -9.899323 -9.887250 -9.175405 -7.001048 -6.987496 -6.987195 -0.943635 -0.887867 -0.853554 -0.821832 -0.800102 -0.753553 -0.725808 -0.715953 -0.686504 -0.667961 -0.632510 -0.628930 -0.603417 -0.581660 -0.556027 -0.541237 -0.521261 -0.500738 -0.492217 -0.481705 -0.460101 -0.443447 -0.441252 -0.430859 -0.424928 -0.410757 -0.401542 -0.397546 -0.392835 -0.385114 -0.381706 -0.364589 -0.356325 -0.353559 -0.344825 -0.339964 -0.337780 -0.334907 -0.332800 -0.322644 -0.320812 -0.314374 -0.308500 -0.300221 -0.290870 -0.263724 -0.254144 -0.228294 -0.220446 -0.207418 -0.187587 -0.176610 -0.043847 -0.033578 -0.024480 -0.011870 0.054243 0.066586 0.070621 0.078876 0.086037 0.089343 0.095249 0.099874 0.103774 0.110866 0.111753 0.119896 0.124388 0.129485 0.133022 0.137784 0.139520 0.148532 0.150600 0.157018 0.166998 0.169667 0.172566 0.174632 0.179733 0.191315 0.193833 0.199719 0.204631 0.208936 0.215099 0.226401 0.231041 0.240350 0.260059 0.262160 0.274448 0.275610 0.283189 0.289075 0.301339 0.307662 0.311133 0.319035 0.320045 0.326829 0.335186 0.339330 0.346595 0.348178 0.353812 0.367398 0.370835 0.376120 0.381697 0.383598 0.393540 0.395607 0.406417 0.411088 0.414143 0.420460 0.428426 0.442115 0.449189 0.457584 0.462472 0.479463 0.489667 0.498674 0.499608 0.507287 0.508481 0.520291 0.542621 0.546040 0.567007 0.600445 0.604098 0.616454 0.622950 0.634558 0.643094 0.677957 0.678400 0.695859 0.704628 0.718598 0.755074 0.781117 0.793992 0.804852 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1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22403 0.97456 1.01041 1.08578 0.93196 1.79861 1.78711 1.80189 0.22771 0.22862 0.22802 0.86973 0.72307 0.90539 0.88772 0.67670 0.97658 1.13251 0.85920 0.97263 0.85249 1.03459 1.23202 1.11356 0.26146 0.41749 0.37570 1.15942 0.83086 0.82341 0.80176 0.89435 0.97801 1.13029 0.09383 0.15820 0.31656 1.15916 0.83109 0.81192 0.74198 0.93360 1.00555 1.13669 0.08357 0.14816 0.32131 1.15913 0.83126 0.82657 0.72797 1.04713 1.02518 1.06882 0.28929 0.27322 0.35845 1.17446 0.81393 0.73619 0.48578 0.76839 0.87443 0.88765 -0.05057 0.02883 0.01242 1.17430 0.81411 0.72729 0.66118 0.87147 0.90566 0.86482 0.06642 0.16189 0.14572 1.17430 0.81415 0.73023 0.63958 0.86575 0.83357 0.94179 0.05703 0.11126 0.19794 1.17429 0.81416 0.72887 0.65708 0.87374 0.83194 0.93856 0.07682 0.11857 0.20363 1.17430 0.81414 0.73069 0.64480 0.87717 0.89234 0.87020 0.07442 0.15315 0.15663 1.17424 0.81423 0.72378 0.71887 0.92435 0.89270 0.89367 0.25166 0.18489 0.18310 1.17422 0.81431 0.72310 0.71128 0.93677 0.91400 0.86659 0.23484 0.22344 0.14237 1.17460 0.81397 0.78973 0.26033 0.82571 0.85916 0.77497 0.10107 0.15247 0.10584 1.17442 0.81409 0.76847 0.29947 0.83314 0.93486 0.79651 -0.10002 -0.20735 0.18610 1.17428 0.81407 0.74311 0.53306 0.90126 0.92108 0.82632 -0.05563 0.18619 0.26651 1.17431 0.81415 0.74636 0.52934 0.91543 0.90859 0.81066 0.09658 0.13455 0.26549 1.17453 0.81388 0.74819 0.68508 0.91305 0.79022 0.81989 -0.03920 -0.04370 0.24185 1.17442 0.81413 0.75644 0.52213 0.92078 0.92387 0.75639 -0.00116 0.09863 0.24072 1.17434 0.81414 0.74880 0.52944 0.94114 0.88552 0.80306 0.16451 -0.00450 0.23745 0.51459 0.24656 0.51153 0.27741 0.51073 0.29433 0.51724 0.25420 0.51464 0.25938 0.51065 0.28527 0.51052 0.27652 0.51735 0.27392 0.50961 0.26351 0.51178 0.26583 0.50834 0.23506 0.51087 0.28362 0.51265 0.25120 0.50610 0.23722 0.51424 0.22446 0.51740 0.26075 0.47746 0.17823 0.48917 0.18539 0.51552 0.25800 0.51161 0.23186 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.081721 -0.251670 -0.186697 -0.173019 -0.607018 0.268497 -0.392855 -0.365601 -0.417658 -0.387855 -0.761487 -0.740905 0.142158 0.500313 -0.310266 -0.395452 -0.103789 -0.206353 -0.293893 0.238848 0.211057 0.194946 0.228566 0.225977 0.204073 0.212959 0.208726 0.226883 0.222390 0.256598 0.205507 0.236157 0.256682 0.261294 0.221849 0.344301 0.325446 0.226480 0.256530 0.00000 5.17331963e-02 -1.14197748e+00 8.72580474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1315 -2.9026 2.2179 3.6553 -156.7554 -114.6576 -121.3236 -2.3236 -4.9602 1.9683 -25.8432 16.2546 9.5886 -2.3236 -4.9602 1.9683 72.2815 -46.4167 10.2989 -39.0791 -122.5311 46.0627 -46.1664 -5.7796 18.6730 -17.3431 -10517.2759 -1390.2632 -499.7756 -332.6545 13.9889 -445.5284 110.5698 137.0852 99.3399 -1864.2572 -1715.7716 -314.8905 108.9163 13.7359 -132.1889 0 -1243.9076967 4.159E-9 1.589E-5 -19.2137835,12.0849131,7.1288705,-1.7275282,-3.6877575,1.4633936 C01 [X(C14H20Cl1N3O1)] 0.0517332 -1.1419775 0.8725805 @ -0.000023244 -0.000027095 0.000003647 -0.000003576 -0.000002294 -0.000018889 -0.000057965 0.000045384 0.000003200 -0.000029143 0.000013827 0.000014396 0.000003966 -0.000019560 0.000013315 0.000022248 -0.000032058 -0.000009955 0.000016928 -0.000007959 0.000019123 0.000018888 -0.000023918 0.000009070 -0.000003985 -0.000025966 0.000008378 0.000027034 0.000028728 -0.000001569 0.000009256 0.000012046 0.000015401 -0.000006472 -0.000004720 -0.000019801 -0.000018351 -0.000025085 -0.000017438 -0.000028060 -0.000025831 0.000009311 0.000031825 0.000014152 -0.000009668 -0.000002703 0.000018936 0.000002367 0.000008291 0.000050221 -0.000001364 0.000003081 0.000024573 0.000004944 -0.000000603 -0.000010785 0.000014027 -0.000000112 0.000000917 -0.000017184 -0.000005999 -0.000003254 -0.000013432 0.000001487 -0.000005389 0.000003043 0.000007393 -0.000000533 0.000001411 0.000015202 0.000007967 -0.000007752 -0.000010825 0.000009105 -0.000010681 -0.000005390 -0.000008401 0.000000057 -0.000010679 0.000005326 0.000022878 -0.000001997 0.000005282 -0.000016135 -0.000011161 0.000002759 -0.000005160 0.000001719 -0.000016318 0.000002526 -0.000002219 0.000001090 0.000004898 0.000000026 -0.000016547 0.000005283 0.000006650 -0.000006340 -0.000004490 0.000012186 -0.000009685 -0.000000992 0.000024903 0.000002223 0.000002559 0.000000742 0.000029146 -0.000002866 0.000015434 -0.000014057 -0.000018398 0.000000585 0.000007938 0.000011832 -0.000005360 0.000006172 0.000004106 261.6222999999998 AuxInfo=1/0/N:11,12,18,19,16,9,10,7,8,15,17,14,13,6,1,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,19.1/rA:39ClO1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s2s5s6;s4;s14;s14;s1s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s5;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000258980 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H20ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.6222999999998 0 1 AuxInfo=1/0/N:11,12,18,19,16,9,10,7,8,15,17,14,13,6,1,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,19.1/rA:39ClO1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s2s5s6;s4;s14;s14;s1s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s5;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24454.inp" -scrdir="/scratch/" chk=000258980-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258980 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000318 0.000069 0.083847 0.027654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.993106e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.7212663756 238 548 238 75 75 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 39 39 39 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 0 261.6222999999998 AuxInfo=1/0/N:11,12,18,19,16,9,10,7,8,15,17,14,13,6,1,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,19.1/rA:39ClO1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s2s5s6;s4;s14;s14;s1s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s5;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.590851 0.000000 7.838700 3.653343 0.000000 5.252066 6.360763 2.905613 0.000000 9.004300 2.332884 2.689011 5.001808 0.000000 9.255397 2.487142 1.511771 4.380715 2.470350 0.000000 6.859854 4.055710 1.489093 2.481516 3.207288 2.511571 0.000000 7.746972 4.970331 1.485185 2.499984 4.048345 2.546809 2.413849 0.000000 5.402069 5.388090 2.494472 1.475213 4.028656 3.856211 1.539151 2.897343 0.000000 6.506332 6.112017 2.474643 1.480999 4.727607 3.868330 2.869468 1.538982 2.463082 0.000000 10.304212 3.210422 2.517816 5.228239 3.181483 1.555031 3.868991 2.939548 5.006905 4.303296 0.000000 9.766359 2.854743 2.572988 4.990443 3.743092 1.550859 2.996404 3.280407 4.499237 4.688872 2.534576 0.000000 9.598776 1.266240 2.493521 5.222546 1.377857 1.568434 3.080029 3.851620 4.326038 4.906519 2.478935 2.543182 0.000000 4.122272 7.726230 4.316136 1.414063 6.271320 5.794734 3.778470 3.793170 2.500942 2.509044 6.603342 6.350571 6.593463 0.000000 2.780406 8.268349 5.183101 2.476125 6.728953 6.642976 4.361436 4.972580 2.888862 3.753907 7.610761 7.199376 7.192075 1.429616 0.000000 4.619776 8.793989 5.220631 2.478635 7.392980 6.653312 4.915480 4.332131 3.821734 3.005631 7.249654 7.144050 7.641457 1.430648 2.447402 0.000000 1.832353 9.670601 6.553035 3.748707 8.108624 8.021002 5.745775 6.218675 4.290949 4.910755 8.945310 8.536149 8.596157 2.449197 1.404526 2.787576 0.000000 4.097732 10.122506 6.590910 3.763828 8.662774 8.037602 6.179851 5.738788 4.966413 4.386124 8.652519 8.500580 8.975456 2.468475 2.817620 1.406828 2.402117 0.000000 2.794294 10.551801 7.200970 4.298724 9.014925 8.678255 6.566001 6.589021 5.192945 5.216445 9.452066 9.157204 9.435347 2.885319 2.474143 2.465263 1.404922 1.416367 0.000000 7.214565 3.454996 2.126929 3.424003 2.736253 2.667789 1.104437 3.378292 2.164126 3.872916 4.151230 3.123815 2.652637 4.622343 4.954398 5.865917 6.334091 7.066582 7.301944 0.000000 7.051619 4.484044 2.161812 2.768170 4.127183 2.889744 1.114302 2.680828 2.164469 3.268098 4.250802 2.790456 3.697733 3.948289 4.590294 4.945301 5.891785 6.180166 6.618282 1.795677 0.000000 7.948675 5.341983 2.164537 2.799128 4.826672 2.920140 2.692999 1.116617 3.306027 2.175096 3.400428 3.097434 4.375419 3.975962 5.200193 4.363604 6.376775 5.739989 6.653733 3.701904 2.475441 0.000000 8.622684 5.154870 2.127785 3.430075 4.265803 2.746620 3.380679 1.101901 3.891143 2.152402 2.506661 3.616093 4.063476 4.622363 5.855356 4.974512 7.050311 6.359370 7.314705 4.227385 3.699240 1.798942 0.000000 4.797104 5.934575 3.428030 2.113137 4.765904 4.649416 2.150402 3.853571 1.103534 3.402290 5.933016 5.048765 5.009921 2.660920 2.598824 4.032598 3.915286 4.978470 4.966195 2.492829 2.417352 4.050116 4.900868 0.000000 5.416472 5.388656 2.803714 2.148405 3.638278 4.120248 2.182564 3.391517 1.115842 2.833722 5.159390 5.046467 4.283871 2.969395 3.121297 4.305517 4.482575 5.367412 5.477062 2.456412 3.088040 4.064110 4.206699 1.796907 0.000000 6.628551 6.153053 2.747826 2.135802 4.438596 4.100429 3.324814 2.167776 2.796164 1.114587 4.371353 5.206758 4.894292 2.975160 4.011257 3.525128 5.143543 4.787452 5.512248 4.147381 3.997380 3.087344 2.435843 3.814744 2.712365 0.000000 6.730091 7.046443 3.419194 2.126829 5.757818 4.687095 3.846225 2.160608 3.408808 1.100566 4.915511 5.369578 5.863996 2.669658 4.061558 2.592679 4.995448 3.930159 4.996437 4.897585 4.043697 2.458015 2.479438 4.215927 3.839907 1.789231 0.000000 10.128901 3.704201 2.685098 5.171430 3.014807 2.208781 4.133148 3.028932 5.009451 4.113833 1.104583 3.505302 2.802150 6.484709 7.471684 7.115014 8.780699 8.489948 9.276495 4.432725 4.730005 3.775907 2.423217 6.027252 4.956305 3.909024 4.732693 0.000000 10.505449 4.142085 2.919800 5.285899 4.207064 2.213557 4.250418 2.810624 5.334572 4.242316 1.104432 2.725790 3.464401 6.603650 7.748862 7.055770 9.023059 8.453898 9.381724 4.741969 4.420380 3.016217 2.198775 6.253007 5.646942 4.481654 4.630369 1.800457 0.000000 11.271662 2.894490 3.451579 6.265517 3.467619 2.179011 4.673629 4.020619 5.917707 5.397155 1.103324 2.821630 2.590884 7.656414 8.614460 8.339197 9.969044 9.742875 10.519789 4.759733 5.016220 4.393466 3.591941 6.787798 6.029659 5.433724 6.016891 1.789705 1.781413 0.000000 9.783553 3.930980 2.851190 4.868252 4.606899 2.197665 3.327986 3.029791 4.690394 4.471653 2.810606 1.105634 3.515399 6.160927 7.152906 6.760835 8.421491 8.108475 8.888600 3.759666 2.888046 2.525957 3.319307 5.247734 5.385127 5.151620 4.952405 3.787954 2.550847 3.255573 0.000000 9.306797 3.000188 2.874821 4.920128 3.919408 2.214685 2.718795 3.737530 4.226552 4.949967 3.512564 1.102999 2.809802 6.211002 6.890318 7.122560 8.212606 8.415914 8.934324 2.641478 2.328789 3.486150 4.322620 4.553149 4.847684 5.527451 5.698384 4.382564 3.783558 3.800064 1.796433 0.000000 10.824496 2.609558 3.506157 6.072022 4.102749 2.181381 4.011807 4.239687 5.533016 5.696874 2.733082 1.101910 2.752009 7.442789 8.279395 8.227213 9.625158 9.590691 10.257573 3.965201 3.848279 4.085992 4.390304 6.071151 5.997989 6.138331 6.357674 3.782981 2.969781 2.570877 1.796900 1.771212 0.000000 2.865622 7.755375 5.020363 2.745427 6.200875 6.412385 4.039078 5.128816 2.560823 4.083260 7.505126 7.000023 6.740305 2.205633 1.091492 3.453117 2.155705 3.907713 3.442512 4.408179 4.387471 5.441408 6.057043 2.069338 2.606010 4.233888 4.634560 7.374237 7.787602 8.440695 7.115838 6.594794 8.041368 0.000000 5.712702 8.707609 5.070098 2.730479 7.426085 6.408270 5.022503 3.933826 4.196075 2.755348 6.820250 6.860113 7.556554 2.197096 3.448571 1.093550 3.880369 2.156323 3.440888 6.063737 4.988084 3.871347 4.418039 4.589746 4.744327 3.388767 1.994016 6.709676 6.483166 7.914297 6.350000 6.980221 7.908259 4.378591 0.000000 8.264651 3.218422 2.199125 4.193796 1.024646 2.536756 2.817786 3.405187 3.357412 3.859648 3.188248 3.957494 2.058769 5.422665 5.927894 6.508374 7.289675 7.765417 8.143384 2.634135 3.852646 4.314405 3.648503 4.222352 2.873470 3.465738 4.894043 2.823498 4.089340 3.758966 4.639349 4.175355 4.523876 5.478373 6.551661 0.000000 9.420389 2.596893 3.688889 5.821767 1.018634 3.422395 4.047515 5.048579 4.746309 5.630730 4.041596 4.586078 2.083143 7.018405 7.330895 8.196726 8.682007 9.415594 9.667128 3.403057 4.973796 5.837651 5.247884 5.380182 4.211713 5.248754 6.675021 3.812846 5.110161 4.147340 5.521128 4.675503 4.812829 6.699177 8.300404 1.793860 0.000000 4.965273 10.948953 7.353932 4.640129 9.529966 8.759600 7.060488 6.349765 5.937134 5.046343 9.252480 9.183947 9.795122 3.454222 3.913213 2.164267 3.399477 1.095634 2.171756 8.000996 7.003217 6.278820 6.857245 6.003476 6.362148 5.460362 4.389009 9.086888 8.947298 10.349665 8.692125 9.168194 10.257425 5.003328 2.465756 8.619877 10.316877 0.000000 2.934945 11.627257 8.293213 5.390934 10.073325 9.769970 7.637958 7.666686 6.254738 6.285641 10.537385 10.229945 10.516201 3.977677 3.461657 3.460628 2.183731 2.197947 1.092422 8.348810 7.666958 7.708035 8.370933 5.967160 6.506599 6.551964 6.009788 10.349314 10.451025 11.607967 9.943985 9.986393 11.331258 4.335071 4.346023 9.199372 10.700440 2.525540 0.000000 C14H20ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:11,12,18,19,16,9,10,7,8,15,17,14,13,6,1,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,19.1/rA:39ClO1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s2s5s6;s4;s14;s14;s1s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s5;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8194501 0.1310240 0.1190457 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= 12561 NPrTT= 62586 LenC2= 10854 LenP2D= 34666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.91D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 230 230 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1243.52161572688 -1243.50485255128 0.016763175598 -1243.76675608688 -0.261903535597 -1243.46445471066 0.302301376218 -1243.87148125330 -0.407026542636 -1243.90528467173 -0.033803418435 -1243.90741568849 -0.002131016756 -1243.90753714369 -0.000121455195 -1243.90755439811 -0.000017254421 -1243.90755703561 -0.000002637501 -1243.90773566282 -0.000178627213 -1243.90773858976 -0.000002926935 -1243.90773679265 0.000001797103 -1243.90773927134 -0.000002478691 -1243.90773931755 -0.000000046211 -1243.90773931858 -0.000000001029 -1243.90773931872 -0.000000000134 -1243.90773931875 -0.000000000035 -1243.90773931877 -0.000000000014 -1243.90773932 19 1.238664719653e+03 -5.996631926239e+03 1.974338200892e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.13D+02 1.32D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.35D+02 1.91D+00. 117 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.40D-01 1.24D-01. 117 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.28D-04 1.80D-03. 73 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.82D-08 1.44D-05. 7 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.27D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.06D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 550 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.164 -3.330 182.514 -3.311 0.089 118.897 415.958 -5.653 343.427 -16.030 -1.532 204.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4165.899S 2018-02-21T16:14:15.000+01:00 -100.69635 -18.73140 -14.02765 -14.01652 -14.01329 -9.99982 -9.96409 -9.95838 -9.95780 -9.94429 -9.94305 -9.93741 -9.93493 -9.91597 -9.91212 -9.90868 -9.90859 -9.89933 -9.88726 -9.17539 -7.00103 -6.98748 -6.98717 -0.94364 -0.88786 -0.85355 -0.82184 -0.80010 -0.75355 -0.72581 -0.71595 -0.68650 -0.66796 -0.63251 -0.62893 -0.60341 -0.58166 -0.55603 -0.54124 -0.52126 -0.50074 -0.49222 -0.48171 -0.46010 -0.44344 -0.44125 -0.43086 -0.42492 -0.41076 -0.40154 -0.39754 -0.39283 -0.38511 -0.38171 -0.36458 -0.35632 -0.35356 -0.34482 -0.33996 -0.33778 -0.33491 -0.33280 -0.32264 -0.32081 -0.31437 -0.30850 -0.30022 -0.29087 -0.26373 -0.25414 -0.22830 -0.22044 -0.20742 -0.18759 -0.17660 -0.04385 -0.03357 -0.02448 -0.01187 0.05424 0.06659 0.07063 0.07887 0.08604 0.08934 0.09525 0.09988 0.10378 0.11087 0.11176 0.11989 0.12439 0.12949 0.13302 0.13778 0.13951 0.14853 0.15060 0.15702 0.16700 0.16967 0.17257 0.17462 0.17973 0.19131 0.19383 0.19973 0.20463 0.20893 0.21510 0.22640 0.23104 0.24035 0.26003 0.26216 0.27443 0.27561 0.28319 0.28908 0.30134 0.30766 0.31114 0.31901 0.32009 0.32682 0.33516 0.33932 0.34661 0.34816 0.35380 0.36739 0.37081 0.37611 0.38169 0.38359 0.39353 0.39559 0.40637 0.41108 0.41416 0.42044 0.42842 0.44211 0.44918 0.45757 0.46246 0.47947 0.48968 0.49868 0.49962 0.50727 0.50848 0.52028 0.54260 0.54602 0.56699 0.60043 0.60411 0.61644 0.62295 0.63452 0.64308 0.67795 0.67840 0.69586 0.70463 0.71860 0.75506 0.78114 0.79400 0.80486 0.81149 0.83860 0.86471 0.86710 0.87399 0.88296 0.90067 0.90520 0.92814 0.93827 0.95202 0.96074 0.97522 0.98800 1.00544 1.02101 1.03719 1.04262 1.04774 1.06911 1.08022 1.09201 1.10412 1.11441 1.14262 1.15346 1.15496 1.16196 1.16890 1.19498 1.20044 1.22722 1.24984 1.25997 1.28692 1.30686 1.31685 1.33468 1.43420 1.45557 1.53679 1.54668 1.56506 1.71640 5.88120 5.91442 5.91949 8.82244 22.28260 22.44108 22.51552 22.52826 22.55128 22.57557 22.58948 22.62396 22.63449 22.64011 22.65482 22.67747 22.69249 22.77226 31.46108 31.54377 31.55731 41.56769 217.72419 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.081671 -0.251642 -0.186784 -0.172971 -0.607095 0.268369 -0.392703 -0.365403 -0.417928 -0.387678 -0.761462 -0.740970 0.142229 0.500232 -0.310203 -0.395521 -0.103869 -0.206305 -0.293908 0.238821 0.211054 0.194890 0.228540 0.226044 0.204144 0.212889 0.208667 0.226870 0.222388 0.256595 0.205497 0.236173 0.256687 0.261273 0.221888 0.344373 0.325475 0.226466 0.256547 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 Cl O N N N C C C C C C C C C C C C C C -0.081671 -0.251642 -0.186784 -0.172971 0.062753 0.268369 0.057172 0.058028 0.012260 0.033878 -0.055609 -0.042614 0.142229 0.500232 -0.048930 -0.173632 -0.103869 0.020162 -0.037361 0.00000 -8.01850878e-02 1.26301320e+00 -6.82757542e-01 2.64164025e+02 -3.32951417e+00 1.82514455e+02 -3.31063384e+00 8.90890625e-02 1.18896696e+02 -4.4649 0.0023 0.0025 0.0025 4.1732 5.9966 27.9909 29.8636 60.1764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8698 29.7194 60.1675 80.8010 98.7687 106.4749 162.6073 169.6574 178.2607 189.0027 227.4783 238.9788 249.8409 270.2103 283.4437 300.9901 310.9129 334.3455 350.3121 374.9535 387.5989 416.8975 438.4914 459.6082 464.0597 477.7843 512.3661 563.7847 575.8910 581.9187 622.1942 662.8311 677.9263 692.0802 720.5129 740.5854 755.4562 762.0341 767.5760 835.6591 849.5493 861.6599 898.0859 928.9680 934.5454 958.0105 965.1637 969.2834 970.7361 998.7358 1050.1137 1054.6258 1064.3765 1073.5403 1081.9869 1095.9463 1103.4517 1138.6101 1165.9871 1178.2716 1183.1733 1190.8996 1202.6015 1219.9928 1241.7467 1279.1520 1297.7948 1308.9596 1323.4085 1345.7271 1350.6756 1355.6689 1370.6905 1376.5387 1382.3837 1386.8721 1392.8325 1434.7540 1454.7555 1457.1039 1457.9511 1462.7300 1466.9697 1474.5417 1485.0103 1486.1727 1489.5091 1534.1131 1559.9837 1615.7762 1640.5076 2895.0248 2897.7167 2917.2042 2921.0381 2986.4030 2994.6154 3051.6820 3056.5710 3073.3419 3085.3103 3090.0315 3090.6526 3095.1694 3108.7079 3136.7650 3165.2878 3182.8500 3185.7303 3451.9020 3645.7592 4.9193 4.7894 6.9451 4.4580 3.8799 4.3154 3.7541 4.0965 5.2474 1.3263 2.5442 2.4623 2.8405 2.1854 1.9404 1.8503 2.3650 2.4139 2.5545 8.7785 3.6844 3.0176 3.0211 2.9096 3.7676 2.9751 2.9656 4.5439 2.5992 1.5436 3.1549 5.5213 2.0278 2.7199 2.2587 1.5333 3.6735 1.8290 1.9904 1.6247 1.5337 1.4306 2.7366 1.5317 3.2412 1.4070 1.9668 3.1974 3.4842 1.3382 1.9643 2.1208 1.9704 2.0242 2.3353 1.7139 2.0614 4.4554 3.3487 2.5122 1.1417 2.4953 1.3105 2.3828 1.4662 1.3830 1.2910 1.3682 2.8171 1.4908 1.5509 1.6890 1.3236 1.5774 1.9940 1.5544 1.2296 3.2385 1.0662 1.0913 1.0784 1.1024 1.0927 1.0825 1.5100 1.4645 1.0635 1.2870 6.3469 6.7528 7.0241 1.0705 1.0700 1.0704 1.0684 1.0352 1.0368 1.0927 1.0894 1.0909 1.0998 1.0962 1.0916 1.0995 1.0983 1.0871 1.0928 1.0937 1.0940 1.0475 1.1008 0.0023 0.0025 0.0148 0.0171 0.0223 0.0288 0.0585 0.0695 0.0982 0.0279 0.0776 0.0829 0.1045 0.0940 0.0919 0.0988 0.1347 0.1590 0.1847 0.7271 0.3261 0.3090 0.3422 0.3621 0.4780 0.4001 0.4587 0.8510 0.5079 0.3080 0.7196 1.4292 0.5491 0.7676 0.6909 0.4955 1.2352 0.6258 0.6909 0.6685 0.6522 0.6258 1.3005 0.7788 1.6678 0.7608 1.0795 1.7699 1.9344 0.7865 1.2762 1.3898 1.3152 1.3745 1.6108 1.2129 1.4788 3.4032 2.6824 2.0549 0.9417 2.0851 1.1167 2.0895 1.3320 1.3333 1.2811 1.3812 2.9070 1.5907 1.6670 1.8289 1.4651 1.7610 2.2451 1.7615 1.4054 3.9278 1.3295 1.3652 1.3505 1.3897 1.3855 1.3867 1.9619 1.9059 1.3902 1.7846 9.1003 10.3872 11.1377 5.2861 5.2934 5.3669 5.3708 5.4397 5.4782 5.9953 5.9964 6.0711 6.1682 6.1672 6.1437 6.2062 6.2538 6.3022 6.4508 6.5282 6.5415 7.3541 8.6209 0.6491 0.4872 5.3517 2.8319 1.7474 2.0692 0.4232 1.0694 1.4864 1.0493 1.1686 4.7071 4.2241 6.5993 2.5231 8.9709 4.3780 1.8156 5.3339 7.3087 2.0923 7.6409 5.7191 1.1111 2.5755 1.3104 4.5355 1.8613 41.7715 151.2194 6.4796 7.5019 28.4068 4.7063 76.4434 19.3470 13.9982 66.5249 12.2703 26.2453 8.3867 0.2251 2.4211 2.2596 89.3558 0.4424 12.0824 11.0264 79.3890 5.7000 1.8606 4.2326 9.1349 10.3501 7.6621 12.0639 1.7232 22.3539 27.1109 73.3829 2.3455 104.4777 4.0452 3.1565 111.8883 42.8762 3.8227 15.9388 33.4053 1.3704 6.9012 10.6853 33.0387 30.2696 19.6239 25.3646 28.4435 4.1690 3.2440 4.9273 4.1202 61.2595 37.6079 2.2384 119.9529 31.5906 8.6507 155.4114 91.3035 287.1846 262.8351 79.5870 8.7560 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