Gaussian 09 GINC-KIMIK2034 CBGUSER 000276496 EM64L-G09RevD.01 21-Mar-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 267.64829999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,15,5,4,8,7,10,6,11,9,1,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:35ClNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s6;s3s8;s9;s1s7;s7;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s4;s4;s5;s5;s8;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14673.inp" -scrdir="/scratch/" chk=000276496.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 000276496 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 4 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 11 3 6 26 9 5 6 21 22 7 23 24 8 11 12 9 25 10 13 14 15 16 27 18 28 19 29 17 30 17 31 32 20 33 20 34 35 1.7295 1.3606 1.4039 1.0077 1.3714 1.5401 1.4838 1.1154 1.1097 1.5022 1.1098 1.1116 1.3949 1.4029 1.4043 1.4368 1.0698 1.4638 1.4059 1.4061 1.3964 1.3972 1.0908 1.3967 1.0886 1.3966 1.0912 1.3973 1.0899 1.3993 1.0897 1.089 1.3987 1.0885 1.3986 1.0887 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 5 5 5 6 6 21 4 4 4 7 7 23 2 2 4 5 5 11 6 6 9 3 3 8 9 9 13 1 1 7 7 7 16 10 10 18 10 10 19 11 11 17 12 12 17 15 15 16 13 13 20 14 14 20 18 18 19 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 26 26 9 6 21 22 21 22 22 7 23 24 23 24 24 4 8 8 11 12 12 9 25 25 8 10 10 13 14 14 7 15 15 16 27 27 18 28 28 19 29 29 17 30 30 17 31 31 16 32 32 20 33 33 20 34 34 19 35 35 111.7993 120.1231 128.0776 106.2557 111.8159 109.5714 109.5991 109.4287 111.2409 104.9523 111.5895 109.9291 109.3785 110.3854 110.3155 105.0377 123.0671 106.0225 130.9061 121.6369 120.5825 117.7792 106.2879 127.3236 126.3874 109.6345 122.91 127.4554 119.9911 120.445 119.5638 119.6348 118.0647 122.2999 120.6628 119.5441 119.7893 120.0239 120.0431 119.9324 120.043 119.7018 120.2547 118.8869 120.4374 120.6756 120.3951 119.7196 119.8852 119.971 119.8707 120.1582 120.2567 119.8046 119.9386 120.2395 119.7773 119.9831 119.8723 120.0612 120.0665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 26 3 3 26 26 2 2 6 6 6 21 21 21 22 22 22 5 5 21 21 22 22 4 4 23 23 24 24 2 2 4 4 5 5 12 12 5 5 11 11 6 6 25 25 3 3 8 8 9 9 14 14 9 9 13 13 1 1 7 7 7 7 27 27 10 10 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 33 33 14 14 34 34 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 3 3 6 6 6 6 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 9 9 4 8 4 8 8 10 7 23 24 7 23 24 7 23 24 2 8 2 8 2 8 11 12 11 12 11 12 9 25 9 25 1 15 1 15 16 27 16 27 3 10 3 10 13 14 13 14 18 28 18 28 19 29 19 29 17 30 17 30 17 31 17 31 20 33 20 33 20 34 20 34 16 32 16 32 15 32 15 32 19 35 19 35 18 35 18 35 0.0814 -179.8404 -179.3999 -0.0748 0.5142 179.8393 -0.0558 -179.9933 74.2205 -48.596 -163.4359 -47.2847 -170.1013 75.0589 -161.9469 75.2366 -39.6032 91.6867 -87.455 -146.7257 34.1326 -31.2178 149.6405 81.259 -98.3062 -156.1855 24.2493 -40.5449 139.8899 0.0366 179.6569 179.2883 -1.0914 -0.6795 179.6087 178.8975 -0.8143 -179.7179 0.9928 0.7005 -178.5889 0.0112 179.9452 -179.6137 0.3203 -156.0121 24.0617 24.062 -155.8642 -179.6492 0.6286 0.2777 -179.4445 179.687 -0.5451 -0.2396 179.5283 -179.3545 0.5587 0.3616 -179.7252 -0.1524 179.9521 179.1353 -0.7603 -0.1038 179.9431 179.6187 -0.3344 0.0273 -179.9873 -179.7393 0.2461 0.2177 -179.9214 -179.6953 0.1656 -0.3198 179.8197 179.5756 -0.2849 -0.1098 179.9515 179.8432 -0.0955 0.1482 -179.9131 -179.8372 0.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 10374 LenP2D= 33248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.28D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00258 0.00733 0.00978 0.01466 0.01502 0.01588 0.01687 0.01785 0.01876 0.02022 0.02055 0.02064 0.02078 0.02084 0.02101 0.02104 0.02105 0.02107 0.02109 0.02115 0.02119 0.02121 0.02122 0.02125 0.02130 0.04046 0.04053 0.04495 0.04981 0.05461 0.05613 0.09205 0.09463 0.12892 0.13021 0.14535 0.15969 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16043 0.17237 0.21978 0.21998 0.22000 0.22019 0.22523 0.22759 0.23486 0.24282 0.24910 0.24941 0.24994 0.25021 0.25634 0.27415 0.29221 0.31555 0.32064 0.32305 0.32437 0.32628 0.32657 0.34440 0.34688 0.34741 0.34861 0.34867 0.34938 0.34969 0.34990 0.35031 0.35154 0.37026 0.37505 0.37762 0.41398 0.41599 0.41630 0.42053 0.42701 0.44956 0.45143 0.45385 0.45777 0.45814 0.45918 0.46037 0.46178 0.46656 0.50497 0.51196 0.53431 RFO step: Lambda=-3.85728687D-07. 1 2 3 0.00164865 0.00000128 0.00000000 0.00000072 0.00000029 0.00000029 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 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 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 3.47474 2.61733 2.62756 1.92399 2.60390 2.96553 2.84247 2.08579 2.09396 2.86721 2.08889 2.08895 2.65167 2.67623 2.68566 2.71620 2.05445 2.78884 2.68567 2.68862 2.66024 2.66776 2.07092 2.66716 2.07073 2.66346 2.06844 2.67158 2.06702 2.67070 2.06919 2.06937 2.67227 2.07113 2.67573 2.07118 2.07074 1.98541 2.06782 2.22939 1.81328 1.98619 1.89636 1.88690 1.91238 1.91891 1.85858 1.97438 1.90216 1.87697 1.91197 1.91786 1.87781 2.13813 1.83458 2.30967 2.14299 2.10992 2.03002 1.85978 2.19230 2.23109 1.93170 2.10189 2.24959 2.11119 2.10181 2.07018 2.08468 2.04643 2.15207 2.12598 2.06606 2.09113 2.10651 2.09279 2.08388 2.10513 2.06899 2.10907 2.07373 2.09761 2.11184 2.09424 2.09127 2.09767 2.09031 2.08725 2.10562 2.09941 2.08937 2.09441 2.10100 2.08916 2.09303 2.08415 2.09889 2.10015 0.00633 3.11460 -3.10821 -0.00478 0.07042 -3.10933 -0.00532 3.13774 1.20014 -0.93123 -2.96202 -0.93553 -3.06689 1.18550 -2.94594 1.20588 -0.82491 1.56906 -1.52269 -2.58731 0.60412 -0.55035 2.64108 1.43190 -1.68455 -2.72542 0.44132 -0.66595 2.50079 0.00118 -3.13755 3.09923 -0.03950 0.02052 -3.12343 3.13804 -0.00591 3.12162 -0.01315 0.00362 -3.13116 0.00269 -3.14053 3.14133 -0.00189 -3.10699 0.03440 0.03637 -3.10543 -3.13981 0.00323 0.00199 -3.13815 3.14060 0.00039 -0.00119 -3.14140 -3.13984 0.00401 0.00406 -3.13527 0.00039 -3.13962 3.13507 -0.00494 -0.00126 3.14062 3.13889 -0.00241 -0.00034 -3.14046 3.13984 -0.00028 0.00029 -3.14025 3.13960 -0.00093 -0.00242 3.13810 3.13758 -0.00508 -0.00030 3.14093 3.14100 -0.00096 0.00109 -3.14013 3.14122 -0.00001 0.00003 0.00015 -0.00007 0.00000 0.00009 -0.00001 0.00005 -0.00002 0.00000 0.00006 -0.00002 -0.00002 0.00002 -0.00002 -0.00006 -0.00008 0.00002 -0.00005 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00015 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00007 0.00005 0.00002 -0.00004 0.00003 0.00001 -0.00005 0.00002 0.00004 0.00012 -0.00012 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00007 0.00005 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00005 -0.00002 0.00000 0.00001 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 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00016 -0.00008 -0.00016 -0.00005 -0.00022 -0.00010 0.00012 -0.00008 0.00008 -0.00012 0.00011 0.00031 0.00010 0.00030 -0.00006 -0.00011 0.00018 0.00014 0.00006 0.00011 -0.00006 -0.00001 0.00013 0.00031 -0.00018 0.00001 0.00021 0.00001 0.00017 -0.00008 0.00000 0.00021 -0.00008 -0.00008 0.00006 -0.00003 -0.00011 -0.00021 0.00005 -0.00009 0.00001 0.00001 -0.00004 0.00000 0.00005 -0.00006 0.00003 -0.00007 0.00003 -0.00002 0.00004 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00011 -0.00014 0.00005 -0.00043 -0.00002 0.00003 -0.00012 0.00004 -0.00034 0.00045 -0.00028 0.00002 -0.00014 -0.00008 -0.00008 0.00060 -0.00026 0.00016 0.00011 -0.00013 0.00010 0.00003 -0.00025 0.00007 0.00018 0.00042 -0.00044 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00013 -0.00010 0.00012 -0.00022 0.00010 0.00000 -0.00008 0.00008 -0.00001 -0.00011 0.00012 0.00007 -0.00007 0.00000 -0.00014 0.00003 0.00011 0.00003 -0.00018 0.00015 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00091 -0.00054 -0.00017 0.00009 -0.00057 -0.00031 0.00136 0.00130 -0.00092 -0.00065 -0.00129 -0.00098 -0.00071 -0.00135 -0.00146 -0.00119 -0.00183 -0.00002 -0.00036 0.00003 -0.00031 0.00039 0.00005 -0.00076 -0.00036 -0.00097 -0.00058 -0.00034 0.00006 0.00074 -0.00044 0.00102 -0.00015 0.00030 0.00051 -0.00008 0.00013 -0.00028 -0.00049 0.00010 -0.00012 -0.00136 -0.00130 -0.00015 -0.00009 0.00014 0.00037 0.00007 0.00030 0.00008 0.00022 -0.00015 -0.00001 -0.00005 0.00004 0.00017 0.00026 -0.00003 0.00000 -0.00023 -0.00020 -0.00021 -0.00020 0.00000 0.00001 0.00010 -0.00008 -0.00004 -0.00022 -0.00015 -0.00002 -0.00025 -0.00011 0.00011 -0.00008 0.00008 -0.00012 0.00010 0.00030 0.00010 0.00029 -0.00008 -0.00010 0.00010 0.00009 0.00011 0.00012 -0.00003 -0.00002 3.47487 2.61764 2.62738 1.92400 2.60411 2.96554 2.84263 2.08571 2.09395 2.86743 2.08881 2.08887 2.65173 2.67620 2.68555 2.71599 2.05449 2.78874 2.68568 2.68862 2.66021 2.66776 2.07097 2.66710 2.07075 2.66338 2.06847 2.67155 2.06705 2.67071 2.06916 2.06939 2.67228 2.07114 2.67573 2.07118 2.07074 1.98552 2.06767 2.22944 1.81285 1.98618 1.89639 1.88679 1.91242 1.91856 1.85902 1.97410 1.90218 1.87683 1.91190 1.91779 1.87841 2.13787 1.83475 2.30978 2.14285 2.11002 2.03005 1.85953 2.19238 2.23128 1.93212 2.10145 2.24961 2.11122 2.10178 2.07019 2.08465 2.04656 2.15198 2.12609 2.06584 2.09124 2.10651 2.09271 2.08396 2.10512 2.06888 2.10919 2.07380 2.09754 2.11183 2.09410 2.09131 2.09778 2.09034 2.08707 2.10577 2.09940 2.08936 2.09442 2.10100 2.08913 2.09306 2.08416 2.09888 2.10015 0.00542 3.11406 -3.10838 -0.00469 0.06985 -3.10964 -0.00396 3.13904 1.19922 -0.93188 -2.96331 -0.93650 -3.06760 1.18415 -2.94739 1.20469 -0.82674 1.56903 -1.52306 -2.58728 0.60382 -0.54996 2.64114 1.43114 -1.68491 -2.72639 0.44074 -0.66628 2.50085 0.00191 -3.13799 3.10025 -0.03965 0.02082 -3.12293 3.13796 -0.00578 3.12135 -0.01364 0.00371 -3.13128 0.00133 3.14136 3.14118 -0.00197 -3.10685 0.03476 0.03644 -3.10513 -3.13973 0.00345 0.00184 -3.13816 3.14055 0.00043 -0.00102 -3.14114 -3.13987 0.00401 0.00383 -3.13547 0.00018 -3.13982 3.13507 -0.00493 -0.00116 3.14054 3.13886 -0.00263 -0.00049 -3.14048 3.13959 -0.00039 0.00040 -3.14033 3.13968 -0.00105 -0.00232 3.13840 3.13767 -0.00479 -0.00038 3.14083 3.14110 -0.00087 0.00120 -3.14001 3.14119 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000031 0.006027 0.001649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.498232e-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 1 2 2 2 3 4 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 11 3 6 26 9 5 6 21 22 7 23 24 8 11 12 9 25 10 13 14 15 16 27 18 28 19 29 17 30 17 31 32 20 33 20 34 35 1.8388 1.385 1.3904 1.0181 1.3779 1.5693 1.5042 1.1038 1.1081 1.5173 1.1054 1.1054 1.4032 1.4162 1.4212 1.4374 1.0872 1.4758 1.4212 1.4228 1.4077 1.4117 1.0959 1.4114 1.0958 1.4094 1.0946 1.4137 1.0938 1.4133 1.095 1.0951 1.4141 1.096 1.4159 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 6 2 5 5 5 6 6 21 4 4 4 7 7 23 2 2 4 5 5 11 6 6 9 3 3 8 9 9 13 1 1 7 7 7 16 10 10 18 10 10 19 11 11 17 12 12 17 15 15 16 13 13 20 14 14 20 18 18 19 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 26 26 9 6 21 22 21 22 22 7 23 24 23 24 24 4 8 8 11 12 12 9 25 25 8 10 10 13 14 14 7 15 15 16 27 27 18 28 28 19 29 29 17 30 30 17 31 31 16 32 32 20 33 33 20 34 34 19 35 35 113.7559 118.4772 127.7346 103.893 113.8005 108.6533 108.1117 109.5713 109.9453 106.4886 113.1234 108.9858 107.5426 109.5478 109.8855 107.5904 122.5059 105.1139 132.3343 122.7841 120.8897 116.3117 106.5577 125.6098 127.8323 110.6783 120.4297 128.892 120.9625 120.4251 118.6124 119.4436 117.2516 123.3047 121.8094 118.3763 119.8131 120.6942 119.9082 119.3975 120.6148 118.5445 120.8407 118.8161 120.1844 120.9994 119.9912 119.821 120.1877 119.7662 119.5904 120.6434 120.2874 119.7119 120.0007 120.3782 119.7001 119.9216 119.4128 120.2575 120.3297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 26 3 3 26 26 2 2 6 6 6 21 21 21 22 22 22 5 5 21 21 22 22 4 4 23 23 24 24 2 2 4 4 5 5 12 12 5 5 11 11 6 6 25 25 3 3 8 8 9 9 14 14 9 9 13 13 1 1 7 7 7 7 27 27 10 10 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 33 33 14 14 34 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 3 3 6 6 6 6 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 9 9 4 8 4 8 8 10 7 23 24 7 23 24 7 23 24 2 8 2 8 2 8 11 12 11 12 11 12 9 25 9 25 1 15 1 15 16 27 16 27 3 10 3 10 13 14 13 14 18 28 18 28 19 29 19 29 17 30 17 30 17 31 17 31 20 33 20 33 20 34 20 34 16 32 16 32 15 32 15 32 19 35 19 35 18 35 18 0.3627 178.4533 -178.0876 -0.274 4.0347 -178.1517 -0.3047 179.7792 68.7628 -53.3556 -169.7114 -53.6018 -175.7201 67.924 -168.7897 69.0919 -47.2639 89.9002 -87.2439 -148.2421 34.6138 -31.5328 151.323 82.0417 -96.5176 -156.1549 25.2859 -38.1559 143.2849 0.0673 -179.7684 177.5728 -2.2629 1.1757 -178.9595 179.7964 -0.3387 178.8559 -0.7536 0.2071 -179.4024 0.1539 180.0609 179.9848 -0.1082 -178.0172 1.9708 2.0837 -177.9282 -179.8977 0.1852 0.114 -179.803 179.9433 0.0225 -0.0684 -179.9892 -179.8998 0.2297 0.2326 -179.6379 0.0222 -179.8869 179.6262 -0.2829 -0.0722 179.9444 179.8453 -0.1381 -0.0193 -179.9353 179.8996 -0.0163 0.0166 -179.9229 179.886 -0.0535 -0.1388 179.8001 179.77 -0.2911 -0.0172 179.9619 179.9662 -0.0548 0.0626 -179.9164 179.9784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.64829999999984 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,15,5,4,8,7,10,6,11,9,1,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:35ClNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s6;s3s8;s9;s1s7;s7;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s4;s4;s5;s5;s8;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.954791 0.000000 6.968681 1.360640 0.000000 3.473388 2.538907 3.698119 0.000000 3.054264 3.390021 4.493270 1.540078 0.000000 4.700360 1.403921 2.289343 1.483841 2.504421 0.000000 2.712648 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74381 1.22405 0.97441 1.00960 1.08654 0.92471 1.79671 1.79720 1.79518 0.22766 0.22727 0.22772 0.84825 0.85808 0.82950 0.82982 0.81753 0.79522 1.15922 0.83103 0.83768 0.73548 0.94795 1.03390 1.10478 0.15038 0.24318 0.38026 1.15993 0.83011 0.89683 0.80128 0.92458 0.95779 0.97213 0.10669 0.13759 0.28678 1.17422 0.81419 0.72014 0.66972 0.86231 0.92501 0.90605 0.08855 0.22881 0.17195 1.17424 0.81416 0.72113 0.68485 0.91441 0.87179 0.89716 0.21206 0.09666 0.18622 1.17437 0.81403 0.76048 0.30808 0.89905 0.85523 0.81791 -0.13813 -0.03960 0.12385 1.17435 0.81391 0.75717 0.32469 0.84148 0.91722 0.84566 -0.06119 -0.14714 -0.09616 1.17425 0.81405 0.74327 0.55820 0.88817 0.91861 0.85924 0.08581 0.22513 0.26780 1.17434 0.81392 0.76488 0.40044 0.92360 0.84666 0.82744 -0.02232 0.05005 0.18453 1.17432 0.81381 0.75756 0.42961 0.91985 0.92209 0.78265 -0.15362 -0.22338 0.20825 1.17435 0.81380 0.74466 0.70108 0.84809 0.90976 0.84403 0.13932 0.08414 0.13049 1.17438 0.81400 0.75614 0.53154 0.84587 0.92792 0.85048 0.20196 0.05963 0.22347 1.17434 0.81398 0.75108 0.54745 0.94409 0.91855 0.76959 0.15763 0.06855 0.24671 1.17435 0.81399 0.75297 0.54467 0.91653 0.95339 0.75710 0.04969 0.20188 0.22671 1.17435 0.81404 0.75319 0.50523 0.85986 0.90485 0.86678 0.19242 -0.01207 0.17713 1.17438 0.81413 0.75517 0.50921 0.84481 0.92956 0.85080 0.16499 0.04258 0.15908 1.17439 0.81414 0.75549 0.52419 0.83615 0.94517 0.84014 0.10367 0.14410 0.09198 1.17438 0.81409 0.75413 0.51325 0.92161 0.94107 0.76066 -0.04156 0.16781 0.24535 1.17438 0.81411 0.75484 0.51423 0.94293 0.92158 0.75769 0.13431 -0.02474 0.24505 1.17438 0.81414 0.75567 0.51172 0.93318 0.92514 0.76320 0.09264 0.03243 0.24183 0.50566 0.23561 0.51115 0.26839 0.51291 0.25901 0.50807 0.25288 0.52012 0.20043 0.49712 0.18107 0.51677 0.23013 0.52054 0.24237 0.51509 0.22104 0.51441 0.23136 0.51810 0.24466 0.51804 0.24474 0.52011 0.25264 0.51981 0.25138 0.51989 0.24977 1.8824 0.0852 -0.4957 1.9484 -126.6458 -104.6641 -127.1099 -4.3003 -1.4219 2.7701 -7.1726 14.8092 -7.6366 -4.3003 -1.4219 2.7701 -179.9316 6.6143 -35.2800 -7.0439 29.7159 -2.2895 -18.4280 4.1208 -17.0232 8.5102 -7786.4305 -1710.9354 -554.8264 38.3208 -113.3622 15.7663 66.0332 -126.8080 26.1237 -1551.1176 -1538.9482 -426.3173 59.8287 -49.9266 14.1119 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 0 267.64829999999984 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,15,5,4,8,7,10,6,11,9,1,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:35ClNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s6;s3s8;s9;s1s7;s7;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s4;s4;s5;s5;s8;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.082318 0.000000 7.121138 1.385029 0.000000 3.628637 2.538447 3.745658 0.000000 3.158597 3.428131 4.577224 1.569290 0.000000 4.830876 1.390446 2.324486 1.504169 2.574948 0.000000 2.818996 4.239319 5.094417 2.575826 1.517264 3.183506 0.000000 5.303942 2.218053 2.315904 2.659768 3.534952 1.403203 3.579223 0.000000 6.705025 2.175653 1.377925 3.765759 4.599948 2.276953 4.742044 1.437352 0.000000 7.847335 3.590293 2.477198 5.183150 5.947582 3.722509 5.864114 2.628226 1.475788 0.000000 1.838752 5.395376 6.232552 3.381839 2.575789 4.168421 1.416198 4.385357 5.696472 6.715078 0.000000 4.119391 4.358677 4.890235 3.488209 2.556545 3.527928 1.421190 3.567213 4.444008 5.340508 2.410323 0.000000 7.866817 4.686545 3.772150 5.766479 6.458610 4.452688 6.072562 3.111303 2.521083 1.421195 6.678502 5.494024 0.000000 9.158926 4.244242 2.894737 6.257880 7.016182 4.755469 7.059379 3.886135 2.515709 1.422755 8.016816 6.458306 2.445535 0.000000 2.780877 6.413612 7.051786 4.641953 3.882905 5.182436 2.485302 5.072084 6.315999 7.096990 1.407740 2.820815 6.802425 8.428150 0.000000 4.632173 5.551858 5.875351 4.715573 3.863500 4.668730 2.475433 4.364829 5.189696 5.785278 2.793910 1.411717 5.616589 6.932697 2.445372 0.000000 4.104575 6.475963 6.890248 5.192323 4.384383 5.388914 2.867315 5.058267 6.086485 6.665827 2.428767 2.446404 6.294651 7.922950 1.413737 1.413272 0.000000 9.163538 5.989736 4.938551 7.177876 7.839466 5.852431 7.377315 4.521936 3.815960 2.461641 7.929534 6.688837 1.411402 2.823209 7.905186 6.631794 7.272437 0.000000 10.291490 5.648471 4.304043 7.575970 8.302345 6.083708 8.206070 5.083824 3.810223 2.460325 9.082655 7.498367 2.821331 1.409440 9.338121 7.775234 8.717242 2.443605 0.000000 10.301841 6.399357 5.159483 7.982453 8.671764 6.553511 8.353280 5.349181 4.325826 2.850047 9.052429 7.606937 2.450497 2.451500 9.114029 7.650213 8.435986 1.414105 1.415937 0.000000 3.024593 3.376481 4.435431 1.103751 2.188364 2.143146 2.765871 2.885839 4.186712 5.490603 3.101105 3.840519 5.850391 6.685825 4.297541 4.859796 5.050423 7.241782 7.929617 8.178848 0.000000 4.182583 2.700263 4.041239 1.108074 2.184408 2.151156 3.498199 3.471246 4.364787 5.824366 4.272047 4.452582 6.558219 6.757289 5.605056 5.742148 6.229607 7.959980 8.122638 8.659307 1.772104 0.000000 4.194707 3.196360 4.307537 2.193916 1.105393 2.774954 2.155534 3.800172 4.573886 5.915371 3.437285 2.668790 6.594830 6.821181 4.619624 4.066391 4.865614 7.942868 8.129389 8.632617 3.094116 2.565985 0.000000 2.761192 4.296131 5.541577 2.174946 1.105427 3.486704 2.159871 4.524550 5.631004 7.004380 2.761859 3.388235 7.500108 8.071955 4.139438 4.582566 4.883812 8.888228 9.373305 9.744517 2.542315 2.400474 1.783935 0.000000 4.915104 3.272625 3.365267 3.057975 3.799886 2.219776 3.473444 1.087166 2.272621 3.044590 3.961062 3.485009 3.016562 4.438349 4.434708 3.998545 4.446994 4.379092 5.454193 5.438617 2.928646 4.007812 4.282741 4.725241 0.000000 6.446175 1.018130 2.073554 2.860534 3.635258 2.168571 4.707357 3.213326 3.135175 4.484579 5.908666 4.927543 5.656173 4.950395 7.034673 6.217596 7.163332 6.923052 6.357764 7.229092 3.810113 2.647687 3.229498 4.336443 4.242371 0.000000 4.985848 3.829185 4.258532 3.578329 2.741897 3.333553 2.168212 3.452998 4.020371 4.925016 3.404828 1.095885 5.305304 5.876371 3.916681 2.175372 3.438269 6.483805 6.956245 7.229343 4.192761 4.428108 2.429950 3.687159 3.669907 4.331497 0.000000 7.012732 4.743469 4.115441 5.318011 5.962224 4.187874 5.423783 2.785106 2.745035 2.184842 5.852313 4.941746 1.095782 3.442620 5.891688 4.963820 5.459936 2.170514 3.917069 3.438420 5.243783 6.206496 6.255122 6.956905 2.327748 5.756630 4.963950 0.000000 9.374014 3.906487 2.526956 6.202491 6.969362 4.716994 7.221291 4.147504 2.711043 2.170392 8.298958 6.682839 3.431939 1.094570 8.855143 7.333199 8.408792 3.917704 2.183202 3.448084 6.766489 6.549088 6.649172 7.990241 4.905515 4.426136 5.980721 4.340830 0.000000 2.883235 7.341680 7.997636 5.416345 4.749557 6.052916 3.466273 5.917095 7.208771 7.947031 2.174066 3.914474 7.541212 9.312995 1.093819 3.443856 2.188137 8.589766 10.177884 9.861846 4.905324 6.325928 5.570263 4.843624 5.181615 7.962912 5.010337 6.561532 9.787608 0.000000 5.727134 5.969491 6.079151 5.536457 4.730671 5.262931 3.460432 4.812484 5.378289 5.750521 3.888839 2.174700 5.532463 6.770431 3.439617 1.094970 2.180037 6.383783 7.479539 7.314291 5.770798 6.550389 4.751295 5.518103 4.506156 6.652259 2.501086 5.007244 7.208899 4.354314 0.000000 4.954868 7.447910 7.751987 6.250501 5.479443 6.373937 3.962364 5.902619 6.855702 7.258176 3.421967 3.442865 6.714194 8.493779 2.174109 2.184979 1.095066 7.531649 9.150920 8.725747 6.055080 7.300603 5.940505 5.958548 5.204806 8.174736 4.348225 5.861390 9.067976 2.517868 2.522016 0.000000 9.391860 6.860596 5.905439 7.781573 8.392329 6.558652 7.773917 5.174888 4.693341 3.450954 8.158135 7.082020 2.174090 3.919198 7.962101 6.829015 7.299371 1.095997 3.438876 2.179630 7.725105 8.629137 8.587734 9.412238 4.819405 7.827826 7.014244 2.492506 5.013671 8.542207 6.559414 7.414239 0.000000 11.281674 6.326378 4.945410 8.427775 9.151699 6.924413 9.134370 6.032929 4.686326 3.450153 10.073783 8.403082 3.917348 2.172219 10.362240 8.715749 9.716033 3.438073 1.096022 2.180450 8.846792 8.896299 8.894612 10.216815 6.484354 6.924120 7.779513 5.013091 2.513638 11.225734 8.370835 10.151263 4.346803 0.000000 11.295106 7.487663 6.230589 9.067126 9.738507 7.645728 9.365461 6.425157 5.421614 3.945837 10.022131 8.571942 3.443908 3.444780 9.998269 8.514157 9.261444 2.182214 2.184638 1.095790 9.238160 9.751561 9.697907 10.813303 6.458312 8.303292 8.207496 4.342352 4.355911 10.709535 8.104762 9.459852 2.514270 2.516000 0.000000 0.5675022 0.1522195 0.1323797 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 10329 LenP2D= 32980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.03D-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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1224.90021919332 -1224.97068093491 -0.070461741592 -1225.16813861717 -0.197457682255 -1224.70678153094 0.461357086222 -1225.18348456231 -0.476703031366 -1225.23535569948 -0.051871137173 -1225.23587796165 -0.000522262162 -1225.23594228435 -0.000064322702 -1225.23595614872 -0.000013864373 -1225.23614816576 -0.000192017035 -1225.23614793918 0.000000226572 -1225.23614878506 -0.000000845873 -1225.23614895432 -0.000000169260 -1225.23614900850 -0.000000054182 -1225.23614901230 -0.000000003804 -1225.23614901247 -0.000000000172 -1225.23614901252 -0.000000000050 -1225.23614901252 0.000000000003 -1225.23614901 18 1.220825312579e+03 -5.890694656277e+03 1.934966383240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.40573989e-01 3.35295410e-02 -1.95037684e-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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026880776 -0.026015836 0.028895548 0.014075563 0.021495272 0.014863457 -0.028052196 -0.001946614 -0.008892215 0.005359248 -0.007949407 0.014493644 0.011926172 -0.007978461 -0.010906112 -0.004945573 -0.007506631 0.000945201 -0.000392860 -0.006876669 -0.007095541 -0.007874062 -0.007855806 -0.008298720 0.013304164 -0.005787176 0.000759659 0.007380063 -0.009701126 -0.002305812 -0.014758756 0.017636485 -0.016002673 -0.003899199 -0.000284615 -0.004043554 0.004505617 0.003067765 0.001891092 -0.003731166 -0.007857748 -0.002451317 0.004030933 0.005138923 0.004561428 -0.007170749 0.007657342 -0.007062512 0.000354578 0.010041687 -0.000207926 0.002206720 0.009520741 0.001778027 -0.007761865 -0.005290565 -0.001339375 -0.008766507 0.007125023 0.000561541 -0.001317877 -0.002186298 -0.006481130 -0.001364334 0.000396507 -0.001689068 -0.001530553 0.002032341 0.002708089 -0.002388814 0.001967073 0.002448249 0.005585412 0.008759194 0.007443487 0.000905178 -0.008241381 -0.003107594 -0.001060042 -0.002386881 -0.001996576 0.004426092 0.001731522 -0.000284477 0.001557603 -0.002467809 -0.000020357 0.002169871 0.000587623 0.002114803 -0.002072388 0.002395206 -0.002337731 0.000756900 0.004193689 0.000467539 0.000548207 0.005099150 0.000493577 -0.004575255 -0.001863735 -0.000215229 -0.004310903 0.003351218 0.000312579 0.028895548 0.008402079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1225.24793672276 -1225.24796554773 -0.000028824973 -1225.24796563996 -0.000000092232 -1225.24796582706 -0.000000187101 -1225.24796588714 -0.000000060080 -1225.24796589107 -0.000000003924 -1225.24796589129 -0.000000000225 -1225.24796589132 -0.000000000025 -1225.24796589135 -0.000000000032 -1225.24796589 9 1.219983623519e+03 -5.848838684523e+03 1.914566782323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708188 -14.068228 -14.016532 -9.971789 -9.947452 -9.934976 -9.926707 -9.925022 -9.923754 -9.922013 -9.919366 -9.918731 -9.918026 -9.912539 -9.900510 -9.899554 -9.899328 -9.898742 -9.896180 -9.893891 -9.187200 -7.012670 -6.999424 -6.999040 -0.956939 -0.816225 -0.778147 -0.764187 -0.757494 -0.735392 -0.710559 -0.677675 -0.671177 -0.667953 -0.662884 -0.597921 -0.570121 -0.558777 -0.550702 -0.534511 -0.529837 -0.505637 -0.472452 -0.459432 -0.450830 -0.435469 -0.420573 -0.409850 -0.404467 -0.401786 -0.391388 -0.387748 -0.384988 -0.374645 -0.369122 -0.366233 -0.364358 -0.344400 -0.336241 -0.333277 -0.321565 -0.316519 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1.572013 1.509669 1.513780 1.224888 1.269182 1.180645 1.337049 1.397608 1.355953 1.290169 1.273375 1.359663 1.535511 1.320570 1.401361 1.264776 1.364051 1.205455 1.302521 1.287310 1.345943 1.036091 1.376255 1.532172 1.478353 1.691877 1.443021 2.341536 1.240101 1.211245 1.921502 1.570933 1.168415 1.375965 1.438000 1.550339 1.501650 1.526740 1.370963 2.643812 1.731081 1.601048 1.424773 1.576068 1.288989 1.224110 1.112336 1.311631 1.143993 1.252670 1.299729 1.727097 1.244575 1.473246 1.275674 1.282895 1.257883 1.488941 1.399351 1.249756 1.252207 1.468792 1.558674 1.325834 1.100204 1.181609 1.282648 1.256292 1.272677 1.410021 1.306888 1.256003 1.466332 1.276269 1.283452 1.345895 1.503438 1.598509 1.328641 1.458668 1.519126 1.739057 1.642000 2.075739 1.637219 1.906056 1.585886 1.705577 1.633570 1.767203 1.846383 1.777377 1.611660 1.888421 1.695333 1.712141 1.767590 1.747095 1.630701 2.069734 2.068520 2.199456 1.958607 2.020668 2.401139 1.940495 2.334370 2.059338 1.977698 1.749516 2.043636 1.612015 1.707332 1.991519 2.731766 2.469517 2.158454 2.104750 2.106231 2.408941 2.108499 3.127511 2.027326 2.341868 2.580209 1.908149 2.168137 2.555568 2.465199 2.325371 2.781782 2.456175 2.762071 2.491483 2.495830 2.611524 2.500794 2.377628 2.838328 2.838031 2.694717 2.672634 2.917400 2.960580 3.011050 2.890318 2.889756 2.894611 2.896528 2.906197 2.957246 2.951871 2.908032 2.991842 3.109155 3.053894 2.533380 2.718973 2.727743 2.661957 2.853663 2.750673 3.056724 2.860886 2.839652 3.056470 2.699169 3.010692 2.821118 2.964343 2.917641 3.228264 3.020654 3.034425 3.923984 16.517450 16.580320 16.511999 34.876492 57.411032 57.408286 57.409774 57.409993 57.411949 57.406813 57.406328 57.406693 57.401134 57.390693 57.385610 57.392154 57.396921 57.399439 57.389311 57.383602 57.379927 80.090024 80.048588 561.963008 1.219983623519D+03 PT2928.900S 2018-03-21T12:45:00.000+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 Cl N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.013251 -0.423870 -0.073701 -0.560941 -0.572694 0.424727 0.630015 -0.534538 0.036481 0.368865 -0.389744 -0.385398 -0.391971 -0.391300 -0.235779 -0.244701 -0.229433 -0.250796 -0.234371 -0.244339 0.258731 0.220465 0.228078 0.239048 0.279454 0.321810 0.253104 0.237094 0.263872 0.254230 0.237244 0.237217 0.227251 0.228802 0.230338 0.00000 -9.93498 -9.92671 -9.92502 -9.92375 -9.92201 -9.91937 -9.91873 -9.91803 -9.91254 -9.90051 -9.89955 -9.89933 -9.89874 -9.89618 -9.89389 -9.18720 -7.01267 -6.99942 -6.99904 -0.95694 -0.81622 -0.77815 -0.76419 -0.75749 -0.73539 -0.71056 -0.67767 -0.67118 -0.66795 -0.66288 -0.59792 -0.57012 -0.55878 -0.55070 -0.53451 -0.52984 -0.50564 -0.47245 -0.45943 -0.45083 -0.43547 -0.42057 -0.40985 -0.40447 -0.40179 -0.39139 -0.38775 -0.38499 -0.37464 -0.36912 -0.36623 -0.36436 -0.34440 -0.33624 -0.33328 -0.32156 -0.31652 -0.31365 -0.29969 -0.29398 -0.29259 -0.27347 -0.25695 -0.23654 -0.23506 -0.22691 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70819 -14.06823 -14.01653 -9.97179 -9.94745 -9.93498 -9.92671 -9.92502 -9.92375 -9.92201 -9.91937 -9.91873 -9.91803 -9.91254 -9.90051 -9.89955 -9.89933 -9.89874 -9.89618 -9.89389 -9.18720 -7.01267 -6.99942 -6.99904 -0.95694 -0.81622 -0.77815 -0.76419 -0.75749 -0.73539 -0.71056 -0.67767 -0.67118 -0.66795 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-0.40610 0.92609 0.07180 0.08589 -1.53675 1.95070 1.04605 0.80230 0.68909 -1.10186 0.58997 -1.78841 -0.12773 -0.00009 -0.00106 -0.00031 -0.00453 -0.03255 -0.06130 0.05161 0.04505 0.08639 -0.00110 -0.01097 0.03917 -0.03676 0.00246 0.00814 -0.00989 0.01502 0.07029 0.06008 -0.00222 -0.00921 -0.00579 -0.00381 -0.00088 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97468 1.01009 1.08675 0.93065 1.79585 1.79809 1.79361 0.22817 0.22767 0.22830 0.83180 0.86354 0.80390 0.85018 0.87585 0.80670 1.15925 0.83101 0.83698 0.74799 0.94654 1.02899 1.10031 0.15934 0.25033 0.37788 1.16002 0.83000 0.90274 0.82035 0.90443 0.95138 0.97117 0.10931 0.14372 0.29108 1.17425 0.81420 0.72102 0.67073 0.85025 0.92243 0.90636 0.09356 0.21026 0.17981 1.17427 0.81417 0.72225 0.68622 0.91154 0.86224 0.89652 0.19892 0.10057 0.18762 1.17439 0.81404 0.76054 0.31778 0.89236 0.85792 0.81385 -0.14000 -0.03718 0.11612 1.17440 0.81395 0.75707 0.35941 0.83177 0.91038 0.84080 -0.04928 -0.14825 -0.09472 1.17427 0.81407 0.74030 0.57925 0.88431 0.91056 0.85980 0.08444 0.20777 0.26654 1.17436 0.81391 0.76573 0.40365 0.91875 0.84515 0.82360 -0.03502 0.03540 0.19125 1.17436 0.81382 0.75537 0.46062 0.90011 0.89215 0.81119 -0.10941 -0.14221 0.10131 1.17451 0.81380 0.74281 0.74206 0.82086 0.90024 0.80495 0.13472 0.07310 0.11977 1.17441 0.81403 0.75612 0.54604 0.83526 0.92225 0.84842 0.19819 0.07038 0.20973 1.17437 0.81401 0.75001 0.56069 0.92409 0.88859 0.80188 0.13836 0.09633 0.22784 1.17438 0.81402 0.75240 0.55571 0.89756 0.92031 0.79463 0.04753 0.19552 0.21843 1.17438 0.81407 0.75419 0.51893 0.85349 0.89806 0.86453 0.19182 -0.00468 0.16782 1.17441 0.81416 0.75570 0.51899 0.83724 0.91905 0.85125 0.16902 0.03168 0.16387 1.17442 0.81417 0.75565 0.53696 0.82691 0.94038 0.83578 0.11160 0.14405 0.09055 1.17441 0.81411 0.75354 0.52738 0.90182 0.90617 0.79710 -0.01737 0.17660 0.21561 1.17442 0.81413 0.75378 0.52938 0.92278 0.88749 0.79413 0.12972 0.01644 0.21162 1.17442 0.81417 0.75533 0.52589 0.91582 0.89308 0.79262 0.11426 0.07333 0.18365 0.50955 0.23106 0.51174 0.27290 0.51416 0.26382 0.50950 0.25047 0.51269 0.23082 0.49331 0.18608 0.51432 0.24198 0.51816 0.26005 0.51318 0.21894 0.51157 0.23323 0.51483 0.24917 0.51473 0.24941 0.51661 0.26070 0.51647 0.25973 0.51619 0.25765 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.073682 -0.438627 -0.084193 -0.542849 -0.554321 0.430178 0.604474 -0.521304 0.063223 0.342680 -0.326824 -0.374814 -0.376168 -0.370488 -0.232614 -0.235365 -0.230468 -0.249374 -0.233889 -0.242556 0.259385 0.215362 0.222012 0.240032 0.256482 0.320616 0.243697 0.221794 0.267882 0.255196 0.236004 0.235859 0.222695 0.223806 0.226160 0.00000 6.75126975e-01 3.38408066e-02 -3.40746488e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7160 0.0860 -0.8661 1.9241 -130.0682 -104.8911 -125.5891 -4.6602 -0.3031 4.2700 -9.8854 15.2917 -5.4063 -4.6602 -0.3031 4.2700 -190.5993 -1.6040 -39.5056 -1.6963 36.0486 -23.7694 -28.6289 5.3863 -15.1327 -2.2434 -8136.5630 -1687.2239 -673.7468 12.0945 -6.6183 51.8210 69.1173 -103.5878 27.6670 -1575.2103 -1576.2785 -427.2994 84.3950 -55.7837 15.7776 0 -1225.2479659 4.555E-9 6.737E-5 -7.3495679,11.3690407,-4.0194728,-3.4647568,-0.225351,3.1746039 C01 [X(C17H15Cl1N2)] 0.675127 0.0338408 -0.3407465 @ 0.000010640 -0.000017504 0.000012136 0.000224899 0.000005815 0.000172381 -0.000257876 -0.000009471 -0.000266715 0.000101665 -0.000013877 0.000109187 0.000060206 -0.000162269 -0.000068435 -0.000134124 -0.000028242 -0.000037076 -0.000045851 0.000100617 -0.000062054 -0.000057513 0.000131907 -0.000098293 0.000187030 -0.000006298 0.000231431 0.000009183 -0.000061588 -0.000004235 0.000004936 0.000023384 0.000004160 0.000045991 0.000023065 0.000071807 -0.000047920 0.000020126 0.000012796 -0.000048508 0.000026101 -0.000006834 -0.000049314 -0.000002437 -0.000042328 -0.000028677 0.000020645 -0.000028360 0.000002280 -0.000025650 -0.000018942 0.000025492 -0.000015021 -0.000021156 0.000034653 -0.000007827 0.000003456 -0.000003047 -0.000019694 -0.000001954 -0.000007591 0.000026480 -0.000028763 -0.000029073 -0.000005825 -0.000041309 -0.000032162 0.000035687 0.000031523 -0.000017163 0.000040439 0.000057169 0.000015337 0.000015213 0.000007899 -0.000015157 -0.000006772 0.000005461 0.000002136 -0.000034092 -0.000005265 0.000014738 -0.000004059 -0.000007677 0.000016183 -0.000023962 0.000009999 0.000005866 0.000009732 0.000006378 0.000006789 -0.000015589 -0.000004989 0.000007356 0.000004339 0.000017512 -0.000002687 -0.000004117 -0.000002005 0.000002395 -0.000013068 -0.000002311 -0.000001112 -0.000006187 -0.000004595 267.64829999999984 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,15,5,4,8,7,10,6,11,9,1,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:35ClNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s6;s3s8;s9;s1s7;s7;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s4;s4;s5;s5;s8;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000276496 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H15ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.64829999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,15,5,4,8,7,10,6,11,9,1,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:35ClNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s6;s3s8;s9;s1s7;s7;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s4;s4;s5;s5;s8;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30981.inp" -scrdir="/scratch/" chk=000276496-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 000276496 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000268 0.000068 0.075514 0.019711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.784192e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1489.0403346129 238 552 238 74 74 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 35 35 35 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 0 267.64829999999984 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,15,5,4,8,7,10,6,11,9,1,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:35ClNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s6;s3s8;s9;s1s7;s7;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s4;s4;s5;s5;s8;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.082318 0.000000 7.121138 1.385029 0.000000 3.628636 2.538446 3.745658 0.000000 3.158596 3.428131 4.577224 1.569289 0.000000 4.830875 1.390445 2.324485 1.504169 2.574948 0.000000 2.818996 4.239319 5.094417 2.575826 1.517264 3.183506 0.000000 5.303942 2.218054 2.315904 2.659769 3.534953 1.403204 3.579224 0.000000 6.705026 2.175653 1.377925 3.765759 4.599948 2.276954 4.742045 1.437352 0.000000 7.847334 3.590293 2.477198 5.183150 5.947582 3.722509 5.864114 2.628226 1.475788 0.000000 1.838752 5.395376 6.232552 3.381839 2.575788 4.168422 1.416197 4.385357 5.696472 6.715078 0.000000 4.119391 4.358677 4.890234 3.488208 2.556546 3.527928 1.421190 3.567213 4.444009 5.340507 2.410323 0.000000 7.866817 4.686545 3.772150 5.766479 6.458610 4.452688 6.072562 3.111303 2.521082 1.421195 6.678502 5.494023 0.000000 9.158925 4.244242 2.894737 6.257880 7.016182 4.755469 7.059379 3.886134 2.515708 1.422755 8.016816 6.458305 2.445534 0.000000 2.780876 6.413612 7.051786 4.641952 3.882905 5.182437 2.485301 5.072084 6.315999 7.096990 1.407740 2.820814 6.802425 8.428149 0.000000 4.632173 5.551858 5.875351 4.715573 3.863501 4.668730 2.475433 4.364829 5.189696 5.785279 2.793911 1.411717 5.616588 6.932696 2.445373 0.000000 4.104575 6.475963 6.890248 5.192323 4.384384 5.388915 2.867315 5.058267 6.086485 6.665827 2.428768 2.446404 6.294651 7.922949 1.413737 1.413272 0.000000 9.163537 5.989735 4.938551 7.177876 7.839466 5.852431 7.377315 4.521935 3.815960 2.461641 7.929534 6.688836 1.411402 2.823208 7.905186 6.631793 7.272436 0.000000 10.291490 5.648471 4.304043 7.575970 8.302345 6.083708 8.206070 5.083824 3.810223 2.460324 9.082655 7.498366 2.821331 1.409440 9.338121 7.775233 8.717242 2.443605 0.000000 10.301841 6.399357 5.159484 7.982453 8.671765 6.553511 8.353281 5.349181 4.325826 2.850048 9.052429 7.606937 2.450497 2.451499 9.114030 7.650213 8.435987 1.414105 1.415937 0.000000 3.024593 3.376481 4.435432 1.103752 2.188364 2.143146 2.765871 2.885840 4.186713 5.490603 3.101105 3.840519 5.850391 6.685825 4.297541 4.859797 5.050423 7.241782 7.929617 8.178848 0.000000 4.182582 2.700263 4.041239 1.108075 2.184408 2.151156 3.498199 3.471247 4.364788 5.824366 4.272047 4.452583 6.558219 6.757289 5.605056 5.742149 6.229608 7.959980 8.122639 8.659307 1.772104 0.000000 4.194707 3.196360 4.307536 2.193915 1.105393 2.774954 2.155534 3.800172 4.573886 5.915370 3.437285 2.668791 6.594829 6.821181 4.619624 4.066391 4.865614 7.942868 8.129389 8.632617 3.094116 2.565985 0.000000 2.761191 4.296131 5.541577 2.174945 1.105427 3.486704 2.159872 4.524551 5.631005 7.004381 2.761858 3.388235 7.500108 8.071955 4.139438 4.582566 4.883812 8.888228 9.373306 9.744517 2.542315 2.400474 1.783935 0.000000 4.915105 3.272624 3.365267 3.057976 3.799886 2.219776 3.473444 1.087165 2.272621 3.044590 3.961063 3.485009 3.016562 4.438348 4.434708 3.998546 4.446994 4.379091 5.454192 5.438617 2.928646 4.007813 4.282741 4.725241 0.000000 6.446175 1.018130 2.073554 2.860534 3.635257 2.168571 4.707357 3.213327 3.135175 4.484579 5.908665 4.927543 5.656173 4.950395 7.034673 6.217596 7.163332 6.923052 6.357764 7.229093 3.810113 2.647687 3.229497 4.336443 4.242371 0.000000 4.985848 3.829185 4.258531 3.578328 2.741898 3.333553 2.168213 3.452998 4.020371 4.925016 3.404828 1.095886 5.305304 5.876371 3.916681 2.175372 3.438269 6.483804 6.956245 7.229343 4.192761 4.428108 2.429949 3.687159 3.669907 4.331497 0.000000 7.012733 4.743470 4.115442 5.318012 5.962225 4.187875 5.423784 2.785106 2.745036 2.184842 5.852314 4.941746 1.095782 3.442619 5.891689 4.963820 5.459936 2.170513 3.917068 3.438419 5.243784 6.206497 6.255122 6.956906 2.327749 5.756630 4.963951 0.000000 9.374014 3.906488 2.526956 6.202491 6.969363 4.716994 7.221292 4.147504 2.711042 2.170392 8.298959 6.682839 3.431938 1.094570 8.855143 7.333199 8.408792 3.917704 2.183202 3.448083 6.766489 6.549089 6.649172 7.990241 4.905514 4.426137 5.980721 4.340830 0.000000 2.883236 7.341680 7.997636 5.416345 4.749558 6.052917 3.466273 5.917096 7.208772 7.947032 2.174067 3.914474 7.541213 9.312995 1.093819 3.443857 2.188138 8.589766 10.177884 9.861847 4.905324 6.325929 5.570263 4.843625 5.181616 7.962913 5.010338 6.561533 9.787608 0.000000 5.727134 5.969491 6.079150 5.536457 4.730671 5.262931 3.460432 4.812484 5.378289 5.750521 3.888839 2.174700 5.532462 6.770430 3.439618 1.094970 2.180037 6.383783 7.479539 7.314292 5.770798 6.550389 4.751294 5.518103 4.506156 6.652258 2.501086 5.007244 7.208899 4.354315 0.000000 4.954868 7.447910 7.751986 6.250500 5.479443 6.373937 3.962364 5.902618 6.855702 7.258176 3.421967 3.442864 6.714193 8.493778 2.174109 2.184978 1.095065 7.531648 9.150919 8.725747 6.055080 7.300603 5.940505 5.958547 5.204806 8.174735 4.348225 5.861390 9.067976 2.517868 2.522016 0.000000 9.391860 6.860596 5.905440 7.781573 8.392329 6.558652 7.773917 5.174888 4.693341 3.450955 8.158136 7.082020 2.174091 3.919197 7.962101 6.829015 7.299371 1.095998 3.438876 2.179631 7.725105 8.629137 8.587734 9.412238 4.819405 7.827826 7.014244 2.492506 5.013671 8.542207 6.559414 7.414238 0.000000 11.281674 6.326378 4.945411 8.427776 9.151700 6.924414 9.134371 6.032929 4.686325 3.450153 10.073783 8.403082 3.917348 2.172219 10.362240 8.715749 9.716034 3.438074 1.096022 2.180450 8.846792 8.896300 8.894612 10.216815 6.484354 6.924121 7.779513 5.013090 2.513638 11.225734 8.370835 10.151263 4.346804 0.000000 11.295106 7.487663 6.230590 9.067127 9.738508 7.645728 9.365462 6.425157 5.421615 3.945838 10.022132 8.571942 3.443908 3.444781 9.998269 8.514157 9.261444 2.182215 2.184638 1.095791 9.238160 9.751562 9.697908 10.813304 6.458313 8.303293 8.207496 4.342351 4.355911 10.709536 8.104762 9.459852 2.514271 2.516000 0.000000 C17H15ClN2 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 0 267.64829999999984 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,15,5,4,8,7,10,6,11,9,1,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:35ClNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s6;s3s8;s9;s1s7;s7;s10;s10;s11;s12;s15s16;s13;s14;s18s19;s4;s4;s5;s5;s8;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5675022 0.1522195 0.1323797 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= 11935 NPrTT= 60495 LenC2= 10329 LenP2D= 32980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.03D-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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1224.94078230956 -1224.99807265177 -0.057290342206 -1225.18223464672 -0.184161994951 -1225.16984223578 0.012392410938 -1225.24268455457 -0.072842318790 -1225.24722459886 -0.004540044294 -1225.24771718902 -0.000492590160 -1225.24777962430 -0.000062435278 -1225.24779229166 -0.000012667359 -1225.24794020102 -0.000147909364 -1225.24794045877 -0.000000257745 -1225.24794066876 -0.000000209987 -1225.24794095216 -0.000000283401 -1225.24794097770 -0.000000025543 -1225.24794097855 -0.000000000848 -1225.24794097867 -0.000000000126 -1225.24794097868 -0.000000000009 -1225.24794098 17 1.219983740962e+03 -5.848838959548e+03 1.914566942995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295789. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.53D+02 7.18D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 9.91D+01 1.74D+00. 105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 6.35D-01 6.51D-02. 105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.43D-04 1.26D-03. 81 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 5.84D-08 1.71D-05. 12 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 5.55D-12 2.76D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.76D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 516 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.216 29.658 215.054 32.525 -15.463 131.893 431.691 61.595 443.767 96.430 -58.358 255.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2905.900S 2018-03-26T05:16:32.000+02:00 -100.70819 -14.06822 -14.01653 -9.97179 -9.94744 -9.93497 -9.92669 -9.92502 -9.92375 -9.92201 -9.91937 -9.91873 -9.91803 -9.91254 -9.90051 -9.89956 -9.89933 -9.89874 -9.89617 -9.89389 -9.18720 -7.01267 -6.99942 -6.99904 -0.95693 -0.81622 -0.77815 -0.76419 -0.75749 -0.73539 -0.71056 -0.67768 -0.67118 -0.66795 -0.66288 -0.59792 -0.57012 -0.55878 -0.55070 -0.53451 -0.52984 -0.50564 -0.47245 -0.45943 -0.45083 -0.43547 -0.42057 -0.40985 -0.40447 -0.40178 -0.39139 -0.38775 -0.38499 -0.37464 -0.36912 -0.36623 -0.36436 -0.34440 -0.33624 -0.33328 -0.32157 -0.31652 -0.31365 -0.29969 -0.29398 -0.29259 -0.27347 -0.25695 -0.23654 -0.23505 -0.22691 -0.21977 -0.21290 -0.19182 -0.05411 -0.05167 -0.05007 -0.03150 -0.02270 -0.01180 0.04230 0.05285 0.07670 0.09051 0.10047 0.10620 0.10995 0.11960 0.12144 0.12527 0.12675 0.13025 0.13471 0.13729 0.14171 0.14763 0.15350 0.16182 0.16515 0.17720 0.18295 0.18851 0.20817 0.21393 0.21634 0.22328 0.22812 0.23972 0.24187 0.24754 0.25763 0.25947 0.26886 0.28054 0.28558 0.28937 0.29644 0.30649 0.31654 0.32250 0.32653 0.33422 0.33594 0.33961 0.34089 0.34663 0.35277 0.35708 0.36015 0.36536 0.37104 0.37825 0.37865 0.38530 0.38606 0.39510 0.40193 0.40834 0.41414 0.41605 0.41797 0.42676 0.43080 0.43895 0.44016 0.45135 0.45314 0.46895 0.48087 0.48697 0.49781 0.50373 0.52283 0.52830 0.54267 0.54719 0.56208 0.57252 0.58131 0.59053 0.60231 0.60481 0.61064 0.62274 0.63052 0.64480 0.64679 0.67019 0.67678 0.68444 0.69268 0.70553 0.71004 0.72685 0.73461 0.74956 0.77682 0.80069 0.81091 0.85806 0.88882 0.89745 0.90480 0.91370 0.92248 0.93867 0.95651 0.96746 0.99318 0.99676 1.00662 1.01756 1.02840 1.05138 1.06404 1.09818 1.11327 1.12855 1.14454 1.14827 1.16922 1.19569 1.20150 1.21775 1.26641 1.28384 1.29108 1.30806 1.36395 1.41210 1.41736 1.47133 1.50913 1.55430 5.88317 5.90872 5.93154 8.83783 22.27255 22.33174 22.47423 22.51690 22.53107 22.55908 22.56599 22.60744 22.62290 22.65063 22.65584 22.66600 22.69037 22.71503 22.75329 22.76848 22.79195 31.44047 31.56744 217.74321 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 Cl N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.073678 -0.438698 -0.084208 -0.542942 -0.554217 0.430340 0.604542 -0.521324 0.063258 0.342726 -0.326850 -0.374841 -0.376196 -0.370505 -0.232588 -0.235409 -0.230459 -0.249365 -0.233868 -0.242564 0.259386 0.215351 0.221982 0.240012 0.256424 0.320614 0.243686 0.221804 0.267885 0.255183 0.236014 0.235853 0.222690 0.223796 0.226165 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 Cl N N C C C C C C C C C C C C C C C C C -0.073678 -0.118085 -0.084208 -0.068205 -0.092223 0.430340 0.604542 -0.264900 0.063258 0.342726 -0.326850 -0.131155 -0.154392 -0.102620 0.022596 0.000606 0.005394 -0.026674 -0.010072 -0.016399 0.00000 -6.60856333e-01 5.89134340e-02 3.64697914e-01 2.55216087e+02 2.96581718e+01 2.15054446e+02 3.25246134e+01 -1.54630005e+01 1.31892912e+02 -1.6915 0.0007 0.0008 0.0018 3.3326 8.1455 17.5673 20.8036 28.9376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3406 20.7378 28.8750 38.1759 77.8366 84.5081 117.2542 140.9143 172.7429 227.2958 268.9383 281.5244 313.5163 337.6203 348.2961 402.3358 414.8061 423.8465 453.8636 457.2053 505.8762 518.6359 569.0164 600.8412 616.1221 627.2105 656.7931 678.4663 690.3575 698.4731 702.5311 726.3497 759.9066 770.3923 780.7046 827.9782 854.0383 864.0449 910.4646 923.4401 928.5196 932.2103 952.2788 979.9995 986.4933 988.7920 989.2292 999.1773 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