Gaussian 09 GINC-KIMIK2035 CBGUSER 000106406 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 233.61219999999992 1 1 AuxInfo=1/0/N:12,10,8,9,6,7,14,16,13,5,11,15,17,1,4,3,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.2/rA:34ClNN2N1CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s5;s5;s6;s7;s8s9;s2;s2;s11;s11;s1s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31840.inp" -scrdir="/scratch/" chk=000106406.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000106406 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 14 14 14 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 34.9688527 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 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 2 2 2 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 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 1 2 2 2 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 15 5 11 12 4 17 6 7 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 13 14 29 30 31 15 32 16 33 17 17 34 1.7259 1.4471 1.3991 1.4613 1.0899 1.3823 1.5306 1.5302 1.0974 1.5267 1.0986 1.0947 1.5268 1.0962 1.097 1.5261 1.0959 1.097 1.5262 1.0971 1.096 1.0958 1.097 1.4006 1.4006 1.0951 1.0934 1.0965 1.395 1.0865 1.3947 1.0867 1.395 1.3948 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 2 2 2 6 6 7 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 2 2 13 2 2 2 29 29 30 11 11 15 11 11 16 1 1 13 14 14 17 3 3 15 2 2 2 5 5 5 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 12 6 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 14 14 29 30 31 30 31 31 15 32 32 16 33 33 13 17 17 17 34 34 15 16 16 121.2336 118.3847 120.3787 109.6988 109.4168 110.2354 111.3732 109.4943 106.5798 111.4899 109.8278 112.1987 109.033 107.9262 106.1775 111.5155 111.2488 111.9141 106.5892 106.9219 108.3926 111.5956 109.6694 109.4355 109.5864 109.4789 106.9622 111.639 109.4515 109.7565 109.3432 109.6528 106.8788 111.6602 109.6578 109.4093 109.6577 109.398 106.9408 120.4082 120.392 119.1998 110.9181 113.0591 112.1848 110.3186 107.0452 102.8987 120.3957 121.2454 118.3473 120.406 121.8271 117.7384 118.8964 121.1116 119.992 120.0023 119.5212 120.4752 121.2563 118.7396 120.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 4 4 3 3 17 17 1 1 -1 -2 180.0003 estimate D2E/DX2|estimate D2E/DX2 179.988 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 11 11 11 12 12 12 5 5 12 12 5 5 5 11 11 11 2 2 2 7 7 7 18 18 18 2 2 2 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 2 2 14 14 2 2 13 13 11 11 32 32 11 11 33 33 1 1 13 13 14 14 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 11 11 11 11 12 12 12 12 12 12 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 7 18 6 7 18 13 14 13 14 29 30 31 29 30 31 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 15 32 15 32 16 33 16 33 1 17 1 17 17 34 17 34 3 16 3 16 3 15 3 15 58.8552 -178.6897 -61.7921 -120.5155 1.9395 118.8371 30.0966 -149.9976 -150.5451 29.3607 74.103 -50.4196 -166.243 -105.2733 130.204 14.3806 175.9475 54.9818 -62.8592 54.6624 -66.3032 175.8558 -62.9573 176.0771 58.2361 -176.0397 65.1066 -56.3154 -54.5903 -173.4439 65.134 64.778 -54.0756 -175.4977 -54.6029 -176.2287 66.7279 66.8257 -54.8 -171.8435 -178.2536 60.1206 -56.9229 54.474 -66.7252 176.2725 176.07 54.8708 -62.1316 -68.1596 170.6412 53.6388 54.4334 176.1843 -66.8201 176.1072 -62.1419 54.8537 -66.8722 54.8787 171.8744 -54.3709 -176.1219 66.8891 66.8911 -54.8598 -171.8488 -176.2292 62.0198 -54.9692 179.9003 1.1577 -0.0066 -178.7492 -179.9012 2.0841 0.0057 -178.009 179.9648 -0.0032 -1.2567 178.7753 0.0049 -179.5933 178.0991 -1.4991 0.0876 -179.9534 -179.945 0.0139 179.9452 -0.0148 -0.4604 179.5796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49235 LenC2= 8809 LenP2D= 28835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.58D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00564 0.00605 0.00725 0.00979 0.01255 0.01609 0.01888 0.02022 0.02097 0.02106 0.02129 0.02144 0.02149 0.02153 0.02185 0.02438 0.02930 0.03819 0.04004 0.04092 0.04280 0.04835 0.04880 0.04948 0.05583 0.05611 0.05658 0.06129 0.06853 0.07273 0.07426 0.07776 0.07859 0.07937 0.08153 0.08166 0.08225 0.08313 0.08494 0.09633 0.12028 0.12089 0.14344 0.15576 0.16025 0.16077 0.16126 0.16159 0.16493 0.16504 0.19367 0.21355 0.22398 0.23216 0.24366 0.24763 0.24994 0.25290 0.27328 0.27879 0.28577 0.28705 0.29620 0.29953 0.30333 0.32407 0.33845 0.33926 0.33959 0.34018 0.34021 0.34063 0.34102 0.34120 0.34135 0.34152 0.34187 0.34351 0.34562 0.34925 0.35160 0.35216 0.35661 0.36448 0.41807 0.41937 0.43448 0.43542 0.45227 0.46478 0.46926 0.48795 0.54106 0.60352 1.51471 RFO step: Lambda=-5.42648164D-08. 1 2 0.00103174 0.00000075 0.00000078 0.00000044 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 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 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 3.39704 2.84673 2.58142 2.80525 2.20927 2.55688 2.93469 2.93106 2.08758 2.92673 2.09487 2.09237 2.93049 2.09110 2.09188 2.92199 2.08865 2.09640 2.92326 2.09575 2.08855 2.08819 2.09536 2.74154 2.74695 2.08384 2.07400 2.08867 2.61141 2.06072 2.61251 2.06161 2.72599 2.72075 2.06739 2.14324 2.04469 2.09410 1.93810 1.96741 1.86804 1.94849 1.89265 1.84334 1.92462 1.91094 1.92133 1.90895 1.92732 1.86982 1.90965 1.92067 1.93753 1.92835 1.88964 1.87772 1.94890 1.90545 1.91039 1.92728 1.90972 1.85993 1.94657 1.91435 1.90103 1.91378 1.92619 1.85986 1.94255 1.91861 1.91141 1.91807 1.91003 1.86138 2.12849 2.10581 2.04885 1.93367 1.90489 1.94529 1.88070 1.91016 1.88739 2.11310 2.11377 2.05584 2.12434 2.09815 2.06032 2.10068 2.07668 2.10573 2.09397 2.10546 2.08371 2.10440 2.09848 2.08031 3.14714 3.14126 1.72952 -2.35239 -0.33321 -1.36042 0.84085 2.86004 -0.11192 3.03883 2.97661 -0.15582 2.29979 0.23164 -1.85185 -0.79168 -2.85982 1.33987 -3.07750 1.10451 -0.94667 0.99395 -1.10722 3.12479 -1.02973 -3.13090 1.10111 3.08117 0.95929 -1.11750 -1.00634 -3.12822 1.07817 1.04723 -1.07465 3.13174 -0.95770 -3.09381 1.15963 1.14467 -0.99144 -3.02118 -3.08499 1.06208 -0.96766 0.99071 -1.13291 3.12089 3.10796 0.98433 -1.04505 -1.12308 3.03647 1.00710 0.95357 3.08286 -1.16070 3.07713 -1.07677 0.96285 -1.16415 0.96514 3.00476 -0.97344 -3.10304 1.14164 1.15052 -0.97908 -3.01758 -3.08904 1.06454 -0.97396 3.14075 -0.03479 -0.00972 3.09793 -3.13741 -0.02563 0.01293 3.12472 3.12767 0.00097 0.01893 -3.10778 -0.00718 3.12431 -3.11959 0.01191 0.01855 -3.12177 -3.13773 0.00514 3.14084 -0.00202 0.00922 -3.13364 -0.00001 0.00001 0.00003 0.00000 0.00006 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00006 -0.00006 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00009 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00006 0.00015 -0.00011 -0.00010 0.00021 -0.00001 -0.00021 0.00010 0.00003 0.00000 -0.00012 0.00012 0.00011 -0.00009 -0.00002 -0.00003 0.00011 -0.00012 0.00003 -0.00005 0.00006 0.00009 -0.00002 -0.00004 -0.00010 0.00006 -0.00001 -0.00008 -0.00001 0.00003 0.00008 -0.00003 0.00001 0.00007 -0.00007 0.00001 0.00002 -0.00006 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00009 -0.00002 0.00005 -0.00005 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00010 0.00035 -0.00058 -0.00078 -0.00064 -0.00017 -0.00038 -0.00023 0.00056 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-0.00029 -0.00058 -0.00064 3.39702 2.84680 2.58140 2.80522 2.20931 2.55686 2.93472 2.93117 2.08749 2.92673 2.09488 2.09233 2.93047 2.09105 2.09189 2.92190 2.08867 2.09635 2.92327 2.09572 2.08853 2.08819 2.09532 2.74158 2.74698 2.08387 2.07395 2.08864 2.61138 2.06071 2.61248 2.06159 2.72599 2.72072 2.06739 2.14335 2.04461 2.09407 1.93807 1.96758 1.86802 1.94821 1.89282 1.84335 1.92469 1.91080 1.92151 1.90898 1.92717 1.86983 1.90958 1.92077 1.93734 1.92837 1.88970 1.87778 1.94900 1.90545 1.91028 1.92718 1.90982 1.85993 1.94654 1.91431 1.90101 1.91391 1.92614 1.85988 1.94264 1.91854 1.91142 1.91808 1.90992 1.86144 2.12857 2.10580 2.04878 1.93373 1.90498 1.94525 1.88063 1.91009 1.88743 2.11312 2.11375 2.05584 2.12437 2.09816 2.06030 2.10068 2.07665 2.10576 2.09399 2.10547 2.08368 2.10440 2.09851 2.08027 3.14730 3.14131 1.72989 -2.35229 -0.33303 -1.36005 0.84095 2.86022 -0.11113 3.03991 2.97740 -0.15475 2.29759 0.22944 -1.85412 -0.79388 -2.86203 1.33759 -3.07730 1.10472 -0.94649 0.99418 -1.10698 3.12499 -1.02945 -3.13062 1.10136 3.08083 0.95889 -1.11792 -1.00681 -3.12875 1.07762 1.04682 -1.07512 3.13126 -0.95754 -3.09359 1.15992 1.14472 -0.99133 -3.02100 -3.08500 1.06213 -0.96754 0.99102 -1.13273 3.12110 3.10837 0.98462 -1.04474 -1.12255 3.03689 1.00753 0.95312 3.08244 -1.16109 3.07666 -1.07720 0.96246 -1.16461 0.96471 3.00438 -0.97323 -3.10281 1.14185 1.15075 -0.97884 -3.01735 -3.08875 1.06485 -0.97367 3.14028 -0.03525 -0.01047 3.09719 -3.13699 -0.02480 0.01363 3.12582 3.12780 0.00126 0.01906 -3.10748 -0.00737 3.12448 -3.12017 0.01167 0.01890 -3.12137 -3.13755 0.00537 3.14061 -0.00231 0.00864 -3.13428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.005157 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.406229e-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 1 2 2 2 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 15 5 11 12 4 17 6 7 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 13 14 29 30 31 15 32 16 33 17 17 34 1.7976 1.5064 1.366 1.4845 1.1691 1.353 1.553 1.551 1.1047 1.5488 1.1086 1.1072 1.5507 1.1066 1.107 1.5462 1.1053 1.1094 1.5469 1.109 1.1052 1.105 1.1088 1.4508 1.4536 1.1027 1.0975 1.1053 1.3819 1.0905 1.3825 1.091 1.4425 1.4398 1.094 -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 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 5 5 11 2 2 2 6 6 7 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 2 2 13 2 2 2 29 29 30 11 11 15 11 11 16 1 1 13 14 14 17 3 3 15 2 2 2 5 5 5 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 12 6 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 14 14 29 30 31 30 31 31 15 32 32 16 33 33 13 17 17 17 34 34 15 16 16 122.7988 117.1521 119.9831 111.0448 112.7245 107.0307 111.6401 108.4407 105.6157 110.2728 109.4885 110.0843 109.3745 110.4276 107.1326 109.4147 110.0461 111.0123 110.4861 108.2682 107.5855 111.6635 109.1743 109.4573 110.4252 109.4186 106.5661 111.5302 109.6843 108.9212 109.6516 110.3626 106.5624 111.2996 109.9283 109.5159 109.8973 109.4368 106.6495 121.9535 120.6541 117.3904 110.7909 109.1422 111.4572 107.7564 109.4441 108.1396 121.0717 121.11 117.7909 121.7158 120.2152 118.0478 120.3602 118.9848 120.6497 119.9754 120.6341 119.388 120.573 120.2339 119.1931 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 4 3 17 1 -1 180.3178 -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 11 11 11 12 12 12 5 5 12 12 5 5 5 11 11 11 2 2 2 7 7 7 18 18 18 2 2 2 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 2 2 14 14 2 2 13 13 11 11 32 32 11 11 33 33 1 1 13 13 14 14 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 11 11 11 11 12 12 12 12 12 12 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 7 18 6 7 18 13 14 13 14 29 30 31 29 30 31 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 15 32 15 32 16 33 16 33 1 17 1 17 17 34 17 34 3 16 3 16 3 15 3 99.0943 -134.7822 -19.0915 -77.9462 48.1773 163.868 -6.4125 174.1123 170.5472 -8.928 131.7682 13.2722 -106.103 -45.3599 -163.8558 76.769 -176.328 63.2836 -54.2401 56.9493 -63.4391 179.0371 -58.999 -179.3874 63.0888 176.5381 54.9632 -64.0281 -57.659 -179.2339 61.7748 60.002 -61.5729 179.4358 -54.872 -177.2625 66.4422 65.5849 -56.8056 -173.101 -176.757 60.8525 -55.4429 56.7637 -64.9112 178.8141 178.0728 56.3979 -59.8768 -64.348 173.9771 57.7024 54.6358 176.6348 -66.5034 176.3064 -61.6946 55.1673 -66.7007 55.2982 172.1601 -55.774 -177.7909 65.4114 65.9199 -56.097 -172.8948 -176.9892 60.9939 -55.8038 179.9515 -1.9932 -0.5569 177.4984 -179.7604 -1.4683 0.7411 179.0332 179.2024 0.0555 1.0845 -178.0625 -0.4114 179.0101 -178.7391 0.6824 1.063 -178.8641 -179.7784 0.2945 179.957 -0.1156 0.5283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.61219999999992 AuxInfo=1/0/N:12,10,8,9,6,7,14,16,13,5,11,15,17,1,4,3,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.2/rA:34ClNN2N1CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s5;s5;s6;s7;s8s9;s2;s2;s11;s11;s1s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.118809 0.000000 3.018543 5.582099 0.000000 3.625696 6.671894 1.089922 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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 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 N 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 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AuxInfo=1/0/N:12,10,8,9,6,7,14,16,13,5,11,15,17,1,4,3,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.2/rA:34ClNN2N1CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s5;s5;s6;s7;s8s9;s2;s2;s11;s11;s1s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.227563 0.000000 3.029473 5.584989 0.000000 3.651139 6.754045 1.169095 0.000000 5.472632 1.506424 6.536726 7.688814 0.000000 5.968712 2.522144 7.240513 8.366944 1.552973 0.000000 6.743783 2.545639 7.745618 8.894193 1.551048 2.567887 0.000000 6.612303 3.883808 8.352946 9.443696 2.545018 1.548757 2.998108 0.000000 7.293622 3.891159 8.774894 9.893606 2.531724 2.988226 1.550749 2.553735 0.000000 7.675872 4.397842 9.322616 10.440812 2.973420 2.560784 2.560962 1.546249 1.546921 0.000000 4.128136 1.366027 4.219073 5.388154 2.522844 3.436286 3.711708 4.753983 4.943481 5.478599 0.000000 6.564204 1.484474 6.444254 7.591536 2.552258 3.249907 3.002761 4.650848 4.483463 4.931478 2.469107 0.000000 2.766277 2.463408 3.684936 4.803325 2.953347 3.699786 4.279724 4.726564 5.172726 5.639668 1.450762 3.815828 0.000000 4.631897 2.450282 3.675150 4.790466 3.855175 4.718424 4.862667 6.126832 6.228409 6.812414 1.453626 2.856069 2.481554 0.000000 1.797636 3.717849 2.428403 3.487007 4.334115 5.014161 5.622063 5.995323 6.490725 6.971118 2.466527 4.930633 1.381899 2.834763 0.000000 4.135219 3.715427 2.421869 3.474879 4.998201 5.812862 6.081680 7.157193 7.363886 7.954629 2.477338 4.236197 2.850078 1.382481 2.485932 0.000000 2.797420 4.231964 1.353042 2.522127 5.214587 5.959483 6.426846 7.124826 7.501823 8.049272 2.866038 5.126834 2.454181 2.443998 1.442534 1.439762 0.000000 4.694038 2.112931 6.131824 7.243482 1.104698 2.171965 2.132737 2.754906 2.702414 3.282368 2.597395 3.439195 2.488282 4.024092 3.801497 4.951101 4.881999 0.000000 6.872989 2.796038 7.833358 8.971921 2.188450 1.108558 2.836777 2.183272 3.402661 2.846595 3.887880 2.984825 4.460398 4.967572 5.761036 6.167733 6.530128 3.089292 0.000000 5.331890 2.733260 6.631725 7.717989 2.195145 1.107235 3.526194 2.195826 3.989261 3.521245 3.251880 3.598872 3.293536 4.476469 4.465132 5.404304 5.420188 2.530534 1.782704 0.000000 6.722556 2.768462 7.539646 8.662480 2.192456 3.525689 1.106561 4.003378 2.197824 3.522131 3.730226 3.210385 4.326173 4.730183 5.561686 5.884754 6.262278 2.474326 3.841428 4.364304 0.000000 7.599647 2.853304 8.350952 9.514690 2.205096 2.845072 1.106975 3.392019 2.169432 2.818594 4.175691 2.745547 4.994646 5.148251 6.342583 6.467833 7.006672 3.072469 2.665432 3.856699 1.786071 0.000000 7.232042 4.690828 9.003019 10.069341 3.500283 2.178236 3.992314 1.105267 3.514106 2.192109 5.529452 5.325539 5.489156 6.844795 6.694507 7.850547 7.808875 3.774640 2.486830 2.528462 5.042033 4.202526 0.000000 5.965334 4.190430 8.026969 9.067634 2.834094 2.184946 3.433065 1.109369 2.848594 2.182244 4.810589 5.224425 4.455862 6.245656 5.615558 7.125703 6.878447 2.589730 3.096089 2.500265 4.263932 4.093468 1.775251 0.000000 6.739328 4.183871 8.474468 9.546415 2.808546 3.406907 2.189372 2.845439 1.109023 2.185586 4.993494 5.055511 4.937103 6.336142 6.155482 7.329765 7.274662 2.516489 4.088293 4.228229 2.512019 3.088270 3.858461 2.692249 0.000000 8.274095 4.708004 9.666683 10.783995 3.488603 3.989693 2.176661 3.513709 1.105214 2.191863 5.811433 5.084215 6.139914 7.006036 7.443209 8.175773 8.393297 3.710909 4.225820 5.034832 2.520571 2.472599 4.356770 3.856472 1.774888 0.000000 8.245924 5.435390 10.129655 11.219565 3.967328 3.515614 3.516637 2.185570 2.185764 1.105022 6.444583 6.030290 6.452608 7.817171 7.732964 8.908165 8.896683 4.084056 3.854956 4.356417 4.359032 3.824011 2.541907 2.487626 2.496251 2.536535 0.000000 8.473556 4.643264 9.886868 11.029164 3.408749 2.855986 2.845046 2.183090 2.182659 1.108817 5.861891 4.845964 6.247381 7.084719 7.612125 8.317578 8.575781 3.997497 2.694789 3.866403 3.852385 2.652112 2.495893 3.094659 3.096843 2.498253 1.775575 0.000000 6.687871 2.140505 6.246900 7.355171 3.357267 3.741523 4.036458 5.245511 5.460483 5.726019 2.700894 1.102720 4.062221 2.695932 5.003629 3.980084 4.996070 4.197430 3.364409 3.824297 4.301191 3.740472 5.769353 5.832721 6.025136 6.109589 6.826266 5.583928 0.000000 7.304622 2.115819 7.448300 8.604075 2.564479 2.942567 2.686592 4.196115 4.028161 4.296130 3.349285 1.097512 4.551306 3.923654 5.775487 5.299010 6.115620 3.624906 2.390612 3.525851 3.156376 2.092712 4.784045 4.954927 4.795549 4.541353 5.395447 4.013866 1.777275 0.000000 6.997862 2.150742 6.621243 7.739684 3.202630 4.178089 3.277102 5.470291 4.821904 5.533262 2.917772 1.105275 4.302980 3.004435 5.313435 4.332322 5.351239 3.967404 3.959210 4.609654 3.132405 2.995591 6.232870 5.997668 5.366508 5.250620 6.607127 5.445148 1.802520 1.783674 0.000000 2.859785 2.746646 4.548258 5.601639 2.637379 3.219841 3.969932 3.958981 4.565955 4.927717 2.220068 4.213746 1.090488 3.484745 2.122268 3.939896 3.429028 1.900965 4.164614 2.845741 4.156055 4.806696 4.733454 3.518012 4.210136 5.589574 5.632975 5.660324 4.602009 4.734489 4.794633 0.000000 5.722584 2.709244 4.544692 5.594028 4.210250 5.059880 4.993827 6.528821 6.472492 7.072781 2.213452 2.508932 3.479325 1.090959 3.925533 2.125984 3.423560 4.605878 5.086361 4.953234 4.835876 5.059774 7.222236 6.807275 6.736072 7.143295 8.129381 7.189733 2.191248 3.587988 2.438244 4.406870 0.000000 4.991710 4.604047 2.666679 3.466232 5.970634 6.779864 6.971921 8.171400 8.319931 8.935426 3.472047 4.871210 3.943898 2.156266 3.475464 1.094018 2.194466 5.993337 7.037005 6.379102 6.720568 7.267790 8.843608 8.188537 8.330055 9.083077 9.915370 9.235535 4.481512 5.952436 4.831716 5.033589 2.453040 0.000000 0.8294914 0.2023296 0.1732351 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 9870 NPrTT= 49235 LenC2= 8735 LenP2D= 28393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.74D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1128.21479907266 -1127.93058434246 0.284214730202 -1128.24073861957 -0.310154277111 -1123.94743201053 4.293306609037 -1128.33842135147 -4.390989340940 -1128.49732951795 -0.158908166475 -1128.57809137505 -0.080761857104 -1128.58598462678 -0.007893251732 -1128.59295302140 -0.006968394618 -1128.59349410986 -0.000541088454 -1128.59353223854 -0.000038128683 -1128.59356850923 -0.000036270690 -1128.59357395818 -0.000005448950 -1128.59368753880 -0.000113580621 -1128.59368757753 -0.000000038733 -1128.59368636597 0.000001211558 -1128.59368790383 -0.000001537856 -1128.59368803338 -0.000000129548 -1128.59368803525 -0.000000001874 -1128.59368803557 -0.000000000321 -1128.59368803568 -0.000000000109 -1128.59368803569 -0.000000000005 -1128.59368804 22 1.125145473394e+03 -5.222602808904e+03 1.671331811371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32909678e+00 -1.09654853e+00 1.73292592e-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 17 7 7 7 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 -0.014343822 0.029792955 -0.013453834 -0.040617393 -0.012644831 -0.005959487 0.205254694 -0.043112694 -0.026473002 -0.196856330 0.044659001 0.024241999 0.016200827 0.005311124 -0.002332166 0.002095217 0.007346179 0.007644355 0.014583628 0.004756422 -0.004105612 0.002781763 0.002452336 0.000929804 0.002339581 0.006052650 0.000051334 0.004400786 0.002777202 0.000971881 0.048742576 -0.013779788 -0.006880435 -0.012511853 -0.017584432 0.007460784 -0.017273608 0.024233470 -0.002315317 -0.032065830 -0.017255230 0.011199605 0.035674054 0.000895338 -0.007839374 0.016382340 -0.030671056 0.010790166 -0.036633783 0.002989237 0.006536535 -0.001358715 0.007263671 -0.006879597 0.000927819 -0.006310946 0.003417195 -0.008868728 0.000901614 -0.001309802 -0.002110616 -0.004702422 -0.004065158 -0.002361698 -0.003972599 0.003915965 -0.001461834 0.003844776 0.004900907 -0.000823643 0.006033382 -0.005348321 0.000415649 0.004774883 -0.006357044 0.004526177 -0.003504898 -0.001974626 0.005049871 0.003816289 0.000770399 0.002022943 -0.004044921 0.006381863 0.006113113 -0.004651070 0.002898982 0.006218312 0.004970381 -0.000935676 -0.007617482 0.001863337 0.001669999 0.001941829 0.002336827 -0.001626870 0.002292857 -0.002321866 0.000956964 -0.003058700 -0.002514321 0.003117584 0.205254694 0.031356967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.63487783892 -1128.63489933935 -0.000021500428 -1128.63489934302 -0.000000003671 -1128.63489937829 -0.000000035272 -1128.63489951421 -0.000000135916 -1128.63489953653 -0.000000022322 -1128.63489953997 -0.000000003448 -1128.63489954013 -0.000000000156 -1128.63489954010 0.000000000028 -1128.63489954 9 1.123893901064e+03 -5.166973603318e+03 1.644367910968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.860810 -14.320136 -14.290447 -14.204537 -10.148400 -10.143333 -10.131212 -10.095230 -10.078518 -10.076044 -10.075201 -10.068768 -10.016695 -10.016043 -9.998672 -9.998192 -9.989548 -9.339422 -7.165827 -7.151187 -7.150635 -1.218125 -1.040639 -1.002186 -0.939224 -0.913224 -0.871467 -0.847758 -0.811938 -0.798770 -0.785756 -0.750048 -0.731375 -0.688810 -0.666394 -0.663191 -0.635760 -0.624736 -0.615462 -0.607093 -0.580573 -0.570635 -0.563702 -0.555902 -0.553654 -0.546140 -0.536378 -0.527246 -0.510330 -0.507868 -0.499977 -0.495280 -0.476365 -0.465562 -0.461752 -0.451623 -0.446425 -0.430568 -0.422511 -0.422084 -0.413173 -0.385632 -0.384952 -0.381514 -0.378370 -0.345030 -0.281465 -0.271164 -0.206585 -0.170810 -0.169536 -0.066156 -0.063815 -0.060045 -0.049553 -0.041012 -0.030489 -0.026042 -0.017246 -0.012715 0.002168 0.007707 0.009158 0.012028 0.026572 0.032855 0.038266 0.043654 0.053682 0.060755 0.065329 0.070382 0.073577 0.082090 0.084897 0.095445 0.100816 0.105584 0.114258 0.118351 0.119314 0.121726 0.131395 0.143039 0.150433 0.161148 0.165971 0.173688 0.178813 0.187514 0.188546 0.195514 0.197652 0.209220 0.212721 0.222022 0.229293 0.231732 0.240467 0.249314 0.251137 0.263975 0.267252 0.282073 0.282256 0.290575 0.295912 0.306100 0.308393 0.314202 0.319490 0.328111 0.340806 0.351380 0.370246 0.377796 0.385769 0.391357 0.393770 0.409374 0.433563 0.447757 0.454968 0.457391 0.468412 0.508662 0.528016 0.557787 0.563578 0.574739 0.581301 0.601047 0.619276 0.630837 0.670982 0.676772 0.720519 0.748693 0.768191 0.772332 0.807054 0.812972 0.844459 0.850325 0.860247 0.865481 0.896773 0.917149 0.924366 0.957590 0.969167 0.971812 0.999202 1.006330 1.009587 1.014572 1.044722 1.075664 1.078920 1.087168 1.097568 1.109118 1.124882 1.170472 1.208657 1.212151 1.266206 1.287764 1.310824 1.335092 1.466760 5.726823 5.755420 5.761370 8.698212 22.098648 22.350401 22.369757 22.412902 22.428798 22.444288 22.479082 22.494170 22.537452 22.550535 22.568321 22.571184 22.598014 31.086369 31.336524 31.406962 217.605097 137.016812 22.039871 22.047863 22.046053 15.954680 15.955456 15.956733 15.954589 15.953198 15.958880 15.954095 15.956310 15.957314 15.957172 15.958107 15.958038 15.958254 21.398684 20.478897 20.498547 20.498619 2.454899 1.841215 1.873320 2.472610 1.746096 1.409468 1.895098 1.784720 1.465040 1.407807 1.695700 1.547534 1.628036 1.490878 1.392483 1.354227 1.351206 1.586846 1.299215 1.578214 1.917540 1.585884 1.144519 1.735651 1.443090 1.595400 1.156423 1.083571 1.110244 1.117361 1.223192 1.354842 1.305701 1.310001 1.418469 1.292441 1.344348 1.856647 1.833921 1.123974 1.749766 1.261300 1.224931 1.348209 1.676738 2.328499 2.047621 1.499096 2.027166 2.741146 1.942403 1.679696 2.250874 1.316445 1.302915 1.353284 1.601403 1.119425 1.022011 1.507942 1.150849 1.332501 1.262065 1.450267 1.391043 1.357316 1.283214 1.233693 1.428326 1.352810 1.286521 1.404220 1.489384 1.506012 1.321348 1.259262 1.219285 1.329840 1.191138 1.671900 1.525226 1.286211 1.267162 1.434842 1.824731 1.413623 1.652868 1.536180 1.907651 1.457937 1.525601 1.791448 1.542867 1.562027 1.805643 1.973113 1.722276 1.484471 1.697093 1.911960 1.722371 1.830981 2.094158 1.816398 1.868485 1.694573 1.880336 1.919697 2.132451 1.910212 2.384634 2.252307 2.003227 2.150177 2.467533 1.919217 2.397856 2.144700 2.217896 2.591202 2.149481 2.264397 2.397517 2.399980 3.201108 2.767207 2.148535 1.963021 2.988565 2.154922 2.256880 1.955053 1.997581 2.944153 2.953326 2.847735 2.691920 2.749238 2.923815 2.923748 2.950199 2.989466 2.992825 3.054703 3.023654 3.088146 2.826043 2.988351 2.714440 2.862473 3.003160 2.645693 3.111535 2.652159 2.674507 2.946630 2.701495 2.792872 3.006820 3.118863 2.942177 3.025821 2.762193 3.688631 2.938117 2.826241 2.985658 2.927284 2.874648 4.072159 16.512000 16.542326 16.541955 34.883835 57.412568 57.416197 57.407434 57.410492 57.397178 57.389261 57.412509 57.412903 57.375436 57.401801 57.377481 57.385874 57.383494 80.074043 80.060797 80.067801 561.978658 1.123893901064D+03 PT5295.300S 2017-07-31T14:14:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl N N N 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 0.115295 -0.171141 -0.005789 0.154444 -0.049457 -0.430729 -0.442208 -0.411116 -0.441140 -0.403663 0.537942 -0.676418 -0.292967 -0.374978 -0.462046 -0.377703 0.611835 0.232491 0.221057 0.232222 0.222277 0.218608 0.229107 0.207448 0.210388 0.233824 0.232934 0.205882 0.259518 0.278580 0.257096 0.303151 0.288095 0.287160 1.00000 -10.14333 -10.13121 -10.09523 -10.07852 -10.07604 -10.07520 -10.06877 -10.01669 -10.01604 -9.99867 -9.99819 -9.98955 -9.33942 -7.16583 -7.15119 -7.15064 -1.21813 -1.04064 -1.00219 -0.93922 -0.91322 -0.87147 -0.84776 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0.07263 -0.87655 0.42753 0.97988 -1.35948 0.12579 -1.03401 0.36380 -0.14911 1.08593 2.58640 0.11046 0.21256 0.90476 1.73742 1.78452 0.20154 -0.75177 0.00174 -0.07760 0.03531 -0.03376 -0.07489 -0.01184 0.05223 0.17021 0.08106 -0.08121 -0.04207 0.01011 0.02604 -0.00975 -0.01464 -0.01702 0.08033 -0.01963 0.03691 -0.07729 -0.00942 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 N 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 H 1S 2S 19 H 1S 2S 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 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 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 N 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 H 1S|2S|19 H 1S|2S|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 0.74387 1.22396 0.97544 1.00912 1.10154 0.92840 1.80179 1.78293 1.80189 0.22678 0.22860 0.22728 0.91780 0.67425 0.91326 0.88883 0.54753 0.92659 1.15925 0.83092 0.82331 0.76102 0.96906 0.98610 1.09039 0.05082 0.10272 0.36373 1.15950 0.83054 0.89342 0.53818 1.03233 0.96169 1.00802 -0.02062 0.31647 0.30705 1.16076 0.82920 0.98941 0.88339 0.95570 0.69496 0.92797 0.11746 0.12471 0.19885 1.17441 0.81403 0.73374 0.59944 0.82422 0.83639 0.91404 0.03841 0.06014 0.06304 1.17430 0.81420 0.72361 0.63627 0.90573 0.89568 0.85689 0.15811 0.13360 0.10548 1.17429 0.81420 0.72203 0.64906 0.86244 0.89614 0.90372 0.08842 0.12608 0.17122 1.17429 0.81425 0.72267 0.63236 0.86298 0.87611 0.91899 0.08221 0.12968 0.18024 1.17429 0.81424 0.72207 0.63660 0.88908 0.87747 0.89091 0.14899 0.12987 0.11796 1.17428 0.81430 0.72233 0.62973 0.88479 0.91437 0.86162 0.12329 0.18467 0.08864 1.17443 0.81406 0.77378 0.33060 0.86241 0.92789 0.76929 -0.09745 -0.16729 0.17452 1.17422 0.81432 0.73432 0.73497 0.96797 0.78950 0.94328 0.21711 0.09171 0.19394 1.17428 0.81404 0.74936 0.52037 0.91856 0.91826 0.80694 0.04653 0.08085 0.21507 1.17432 0.81410 0.75144 0.54665 0.90445 0.93831 0.79175 0.01349 0.13294 0.24187 1.17445 0.81386 0.74051 0.75595 0.93969 0.78724 0.81703 0.18251 -0.05286 0.24032 1.17440 0.81402 0.75815 0.57655 0.95688 0.89463 0.75396 0.15906 0.06354 0.20710 1.17415 0.81418 0.75484 0.26171 0.76169 0.94259 0.94445 -0.04518 -0.35521 0.19233 0.51891 0.27888 0.51193 0.27925 0.51357 0.26376 0.51225 0.26356 0.51380 0.28722 0.51218 0.25658 0.51265 0.28445 0.51259 0.28131 0.51227 0.25508 0.51292 0.25605 0.51234 0.28150 0.50904 0.23335 0.51011 0.22493 0.50622 0.22711 0.50745 0.20913 0.51127 0.20434 0.50627 0.20928 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 Cl N N N 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 0.080146 -0.137333 -0.026578 0.117584 -0.057854 -0.403883 -0.407588 -0.393797 -0.401471 -0.398013 0.437761 -0.661339 -0.244261 -0.309329 -0.398702 -0.358277 0.554457 0.202211 0.208823 0.222669 0.224198 0.198983 0.231248 0.202900 0.206101 0.232655 0.231029 0.206167 0.257610 0.264960 0.266670 0.283416 0.284389 0.284449 1.00000 -7.21597738e-01 -1.31675000e+00 6.93674678e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8341 -3.3468 0.1763 3.8205 -56.1635 -87.8235 -104.6549 4.0821 3.1850 -2.5785 26.7171 -4.9428 -21.7743 4.0821 3.1850 -2.5785 -39.6286 -72.6700 27.6796 -4.6139 -29.0592 0.9939 9.3400 -14.6438 13.6966 0.9938 -5371.3340 -1260.4417 -429.8539 154.3397 -181.0668 36.3825 38.2316 -196.7135 66.9570 -1129.7016 -1059.1693 -300.2737 18.5112 -54.0562 8.3880 0 -1128.6348995 9.815E-9 1.933E-5 19.8635115,-3.6748759,-16.1886356,3.0349511,2.3679395,-1.9170821 C01 [X(C13H17Cl1N3)] -0.6871278 -1.6314005 0.2331519 @ -0.000005254 -0.000017325 0.000020221 -0.000017067 0.000017883 -0.000005897 0.000069396 -0.000022720 -0.000014612 -0.000056255 -0.000006169 -0.000008167 -0.000026164 0.000008620 0.000023695 0.000001284 -0.000001364 -0.000003092 0.000036998 0.000015964 -0.000029981 0.000005735 0.000001164 0.000002150 -0.000004706 0.000026413 0.000014940 -0.000006015 0.000013362 0.000036070 0.000020594 -0.000028150 -0.000049800 0.000037456 0.000002691 -0.000042065 -0.000034102 0.000020659 -0.000002202 -0.000020376 -0.000012544 -0.000010534 0.000013612 -0.000006264 -0.000006200 0.000030365 -0.000001715 -0.000034113 -0.000029331 -0.000019644 0.000009084 0.000008901 -0.000018512 0.000015158 -0.000000268 -0.000011844 -0.000002417 0.000014055 -0.000009280 0.000010397 0.000012300 0.000023961 0.000005074 -0.000010591 0.000008706 0.000000014 -0.000003613 -0.000006184 0.000023000 -0.000009204 -0.000011115 0.000034535 -0.000001744 0.000009844 0.000015773 -0.000001151 0.000026041 0.000012072 -0.000013199 0.000014799 0.000020210 -0.000010427 0.000010812 -0.000000150 0.000017546 -0.000016386 -0.000011132 -0.000011763 -0.000004688 -0.000009451 -0.000000349 0.000007599 -0.000017851 -0.000012528 -0.000009803 0.000022710 0.000002146 0.000003536 -0.000003590 0.000003718 -0.000008346 -0.000013851 233.61219999999992 AuxInfo=1/0/N:12,10,8,9,6,7,14,16,13,5,11,15,17,1,4,3,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.2/rA:34ClNN2N1CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s5;s5;s6;s7;s8s9;s2;s2;s11;s11;s1s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000106406 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.61219999999992 1 1 AuxInfo=1/0/N:12,10,8,9,6,7,14,16,13,5,11,15,17,1,4,3,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.2/rA:34ClNN2N1CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s5;s5;s6;s7;s8s9;s2;s2;s11;s11;s1s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-334.inp" -scrdir="/scratch/" chk=000106406-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 000106406 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 14 14 14 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 34.9688527 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 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 2 2 2 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 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| 0.000460 0.000098 0.102711 0.028785 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.055150e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1270.0768978061 212 488 212 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.61219999999992 AuxInfo=1/0/N:12,10,8,9,6,7,14,16,13,5,11,15,17,1,4,3,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.2/rA:34ClNN2N1CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s5;s5;s6;s7;s8s9;s2;s2;s11;s11;s1s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.227563 0.000000 3.029474 5.584990 0.000000 3.651139 6.754045 1.169095 0.000000 5.472631 1.506424 6.536726 7.688814 0.000000 5.968712 2.522145 7.240513 8.366944 1.552974 0.000000 6.743782 2.545639 7.745618 8.894193 1.551048 2.567888 0.000000 6.612303 3.883808 8.352947 9.443696 2.545018 1.548758 2.998108 0.000000 7.293621 3.891158 8.774894 9.893606 2.531723 2.988226 1.550749 2.553734 0.000000 7.675872 4.397843 9.322617 10.440813 2.973421 2.560784 2.560963 1.546249 1.546921 0.000000 4.128135 1.366027 4.219073 5.388154 2.522844 3.436285 3.711708 4.753982 4.943481 5.478599 0.000000 6.564204 1.484474 6.444254 7.591536 2.552258 3.249908 3.002762 4.650849 4.483463 4.931479 2.469108 0.000000 2.766276 2.463409 3.684936 4.803324 2.953347 3.699787 4.279724 4.726565 5.172725 5.639669 1.450761 3.815829 0.000000 4.631897 2.450281 3.675151 4.790467 3.855174 4.718424 4.862666 6.126832 6.228408 6.812414 1.453626 2.856069 2.481554 0.000000 1.797636 3.717848 2.428404 3.487008 4.334114 5.014160 5.622062 5.995323 6.490725 6.971118 2.466526 4.930633 1.381898 2.834763 0.000000 4.135218 3.715427 2.421869 3.474879 4.998200 5.812861 6.081679 7.157193 7.363885 7.954629 2.477338 4.236197 2.850077 1.382481 2.485931 0.000000 2.797420 4.231964 1.353041 2.522126 5.214587 5.959483 6.426846 7.124826 7.501823 8.049273 2.866039 5.126834 2.454181 2.443999 1.442534 1.439761 0.000000 4.694037 2.112932 6.131824 7.243482 1.104698 2.171965 2.132737 2.754906 2.702414 3.282368 2.597395 3.439196 2.488282 4.024092 3.801497 4.951100 4.882000 0.000000 6.872990 2.796038 7.833359 8.971921 2.188451 1.108558 2.836777 2.183272 3.402661 2.846596 3.887880 2.984826 4.460399 4.967572 5.761037 6.167733 6.530129 3.089293 0.000000 5.331890 2.733261 6.631726 7.717990 2.195146 1.107234 3.526194 2.195826 3.989260 3.521245 3.251880 3.598873 3.293537 4.476469 4.465132 5.404304 5.420189 2.530535 1.782705 0.000000 6.722556 2.768462 7.539647 8.662480 2.192456 3.525689 1.106561 4.003378 2.197825 3.522132 3.730227 3.210386 4.326174 4.730183 5.561686 5.884754 6.262279 2.474327 3.841428 4.364305 0.000000 7.599647 2.853304 8.350952 9.514690 2.205096 2.845071 1.106975 3.392019 2.169431 2.818595 4.175691 2.745547 4.994646 5.148251 6.342582 6.467833 7.006672 3.072469 2.665431 3.856699 1.786071 0.000000 7.232042 4.690829 9.003020 10.069341 3.500284 2.178237 3.992315 1.105267 3.514106 2.192109 5.529452 5.325540 5.489157 6.844795 6.694507 7.850547 7.808875 3.774640 2.486831 2.528462 5.042034 4.202527 0.000000 5.965334 4.190431 8.026970 9.067634 2.834095 2.184946 3.433065 1.109369 2.848593 2.182244 4.810589 5.224426 4.455863 6.245655 5.615558 7.125703 6.878448 2.589730 3.096090 2.500265 4.263933 4.093467 1.775251 0.000000 6.739329 4.183871 8.474469 9.546415 2.808546 3.406907 2.189372 2.845439 1.109023 2.185586 4.993494 5.055512 4.937103 6.336142 6.155482 7.329764 7.274662 2.516489 4.088293 4.228229 2.512019 3.088270 3.858461 2.692249 0.000000 8.274095 4.708004 9.666683 10.783995 3.488603 3.989693 2.176661 3.513709 1.105214 2.191863 5.811433 5.084216 6.139914 7.006035 7.443209 8.175772 8.393298 3.710909 4.225820 5.034832 2.520571 2.472600 4.356770 3.856472 1.774888 0.000000 8.245924 5.435390 10.129655 11.219565 3.967328 3.515614 3.516636 2.185570 2.185764 1.105021 6.444583 6.030291 6.452609 7.817170 7.732963 8.908164 8.896684 4.084055 3.854956 4.356416 4.359031 3.824010 2.541908 2.487625 2.496251 2.536535 0.000000 8.473556 4.643264 9.886869 11.029164 3.408749 2.855986 2.845046 2.183090 2.182659 1.108817 5.861891 4.845964 6.247381 7.084718 7.612124 8.317578 8.575781 3.997497 2.694789 3.866402 3.852385 2.652112 2.495893 3.094659 3.096843 2.498253 1.775575 0.000000 6.687871 2.140505 6.246900 7.355171 3.357268 3.741523 4.036459 5.245511 5.460483 5.726020 2.700895 1.102720 4.062222 2.695931 5.003628 3.980084 4.996070 4.197431 3.364409 3.824298 4.301191 3.740472 5.769353 5.832721 6.025136 6.109590 6.826266 5.583928 0.000000 7.304621 2.115819 7.448299 8.604075 2.564479 2.942566 2.686592 4.196115 4.028160 4.296131 3.349285 1.097512 4.551306 3.923653 5.775486 5.299009 6.115620 3.624906 2.390611 3.525851 3.156376 2.092711 4.784046 4.954927 4.795549 4.541353 5.395447 4.013866 1.777276 0.000000 6.997862 2.150742 6.621243 7.739684 3.202630 4.178089 3.277103 5.470291 4.821904 5.533263 2.917772 1.105275 4.302980 3.004434 5.313435 4.332321 5.351239 3.967405 3.959210 4.609655 3.132405 2.995591 6.232871 5.997669 5.366509 5.250621 6.607128 5.445149 1.802520 1.783674 0.000000 2.859785 2.746646 4.548258 5.601639 2.637379 3.219841 3.969932 3.958981 4.565954 4.927718 2.220067 4.213746 1.090488 3.484745 2.122268 3.939895 3.429028 1.900965 4.164615 2.845742 4.156056 4.806696 4.733454 3.518013 4.210137 5.589575 5.632975 5.660325 4.602009 4.734488 4.794633 0.000000 5.722584 2.709243 4.544692 5.594028 4.210249 5.059879 4.993826 6.528820 6.472491 7.072781 2.213452 2.508932 3.479325 1.090958 3.925532 2.125984 3.423560 4.605877 5.086361 4.953234 4.835876 5.059773 7.222235 6.807275 6.736072 7.143295 8.129380 7.189733 2.191248 3.587988 2.438243 4.406869 0.000000 4.991710 4.604047 2.666678 3.466232 5.970634 6.779864 6.971921 8.171400 8.319931 8.935427 3.472047 4.871211 3.943898 2.156267 3.475463 1.094019 2.194466 5.993338 7.037005 6.379103 6.720568 7.267790 8.843609 8.188538 8.330055 9.083078 9.915370 9.235536 4.481511 5.952436 4.831717 5.033588 2.453040 0.000000 C13H17ClN3(1+) 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 0 233.61219999999992 AuxInfo=1/0/N:12,10,8,9,6,7,14,16,13,5,11,15,17,1,4,3,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.2/rA:34ClNN2N1CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s5;s5;s6;s7;s8s9;s2;s2;s11;s11;s1s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8294915 0.2023296 0.1732351 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= 9870 NPrTT= 49235 LenC2= 8735 LenP2D= 28393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.74D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1128.28788169450 -1128.14843711374 0.139444580760 -1128.25154737254 -0.103110258792 -1126.21801735939 2.033530013147 -1128.56400032327 -2.345982963884 -1128.60891227446 -0.044911951184 -1128.63130240823 -0.022390133776 -1128.63332296694 -0.002020558712 -1128.63412665708 -0.000803690140 -1128.63430898803 -0.000182330947 -1128.63433497028 -0.000025982254 -1128.63435038615 -0.000015415865 -1128.63493560070 -0.000585214550 -1128.63493662141 -0.000001020707 -1128.63493360798 0.000003013428 -1128.63493725197 -0.000003643995 -1128.63493777911 -0.000000527137 -1128.63493778654 -0.000000007433 -1128.63493779297 -0.000000006421 -1128.63493779357 -0.000000000605 -1128.63493779359 -0.000000000016 -1128.63493779360 -0.000000000017 -1128.63493779 22 1.123893670665e+03 -5.166973295599e+03 1.644367789334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736098. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 2.65D+03 4.89D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 1.89D+03 1.01D+01. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 7.18D+00 2.49D-01. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 3.88D-03 1.93D-02. 62 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 6.44D-07 7.89D-05. 8 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 4.32D-11 5.76D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 4.78D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 480 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.293 19.159 164.117 -2.216 -1.105 99.473 1006.118 143.616 313.131 -17.308 -9.028 156.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2394.900S 2017-07-31T14:24:51.000+02:00 -100.86081 -14.32014 -14.29044 -14.20452 -10.14840 -10.14334 -10.13120 -10.09524 -10.07853 -10.07605 -10.07521 -10.06877 -10.01670 -10.01606 -9.99867 -9.99821 -9.98955 -9.33942 -7.16583 -7.15119 -7.15064 -1.21812 -1.04063 -1.00219 -0.93923 -0.91322 -0.87148 -0.84776 -0.81194 -0.79877 -0.78576 -0.75005 -0.73138 -0.68881 -0.66639 -0.66319 -0.63576 -0.62474 -0.61546 -0.60709 -0.58058 -0.57063 -0.56370 -0.55590 -0.55366 -0.54614 -0.53638 -0.52725 -0.51033 -0.50787 -0.49998 -0.49528 -0.47636 -0.46556 -0.46175 -0.45163 -0.44643 -0.43057 -0.42251 -0.42208 -0.41317 -0.38564 -0.38495 -0.38151 -0.37837 -0.34503 -0.28147 -0.27116 -0.20659 -0.17081 -0.16954 -0.06616 -0.06381 -0.06005 -0.04955 -0.04102 -0.03048 -0.02605 -0.01724 -0.01271 0.00217 0.00774 0.00915 0.01203 0.02656 0.03286 0.03827 0.04365 0.05367 0.06076 0.06532 0.07037 0.07358 0.08208 0.08489 0.09544 0.10081 0.10557 0.11419 0.11834 0.11932 0.12173 0.13141 0.14304 0.15046 0.16115 0.16598 0.17370 0.17881 0.18749 0.18854 0.19551 0.19763 0.20922 0.21270 0.22203 0.22928 0.23175 0.24046 0.24932 0.25115 0.26397 0.26725 0.28207 0.28226 0.29064 0.29593 0.30612 0.30840 0.31421 0.31948 0.32811 0.34080 0.35137 0.37025 0.37780 0.38584 0.39135 0.39379 0.40936 0.43357 0.44775 0.45498 0.45739 0.46845 0.50867 0.52807 0.55777 0.56362 0.57473 0.58131 0.60106 0.61925 0.63085 0.67101 0.67682 0.72051 0.74868 0.76818 0.77231 0.80704 0.81296 0.84444 0.85032 0.86024 0.86548 0.89673 0.91712 0.92431 0.95759 0.96917 0.97181 0.99919 1.00632 1.00958 1.01456 1.04472 1.07566 1.07892 1.08717 1.09758 1.10914 1.12492 1.17048 1.20865 1.21216 1.26621 1.28779 1.31083 1.33510 1.46682 5.72682 5.75543 5.76138 8.69821 22.09864 22.35039 22.36975 22.41290 22.42880 22.44429 22.47908 22.49416 22.53744 22.55053 22.56831 22.57119 22.59801 31.08637 31.33653 31.40698 217.60509 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 Cl N N N 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 0.080177 -0.137392 -0.026584 0.117585 -0.058534 -0.403628 -0.407424 -0.393511 -0.401368 -0.398222 0.437871 -0.661340 -0.244392 -0.309322 -0.398742 -0.358218 0.554464 0.202311 0.208798 0.222580 0.224233 0.198976 0.231226 0.202860 0.206082 0.232640 0.231037 0.206202 0.257615 0.264962 0.266676 0.283523 0.284408 0.284451 1.00000 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 Cl N N N C C C C C C C C C C C C C 0.080177 -0.137392 -0.026584 0.117585 0.143778 0.027750 0.015785 0.040575 0.037354 0.039016 0.437871 0.127913 0.039131 -0.024914 -0.398742 -0.073767 0.554464 1.00000 -6.20124676e-01 1.67182921e+00 -8.79403216e-02 3.38292693e+02 1.91594426e+01 1.64117379e+02 -2.21593462e+00 -1.10536553e+00 9.94725221e+01 -26.2843 -8.4833 -0.0004 0.0016 0.0017 5.5753 18.5709 41.2952 63.6735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.6602 39.1275 63.1861 85.8035 130.0716 134.3514 146.3458 180.4420 206.0233 219.1078 226.8079 244.6258 291.1859 334.0799 339.8055 364.1028 381.2633 406.5681 429.1200 460.5106 477.8941 478.5967 495.9044 570.6885 586.6001 596.1019 677.4577 694.3284 713.4608 778.8665 783.6600 804.0053 819.7929 846.6995 849.5100 884.6557 894.5778 918.7270 933.4644 967.5173 987.5736 1008.7499 1046.7181 1058.3826 1073.3562 1074.8281 1100.8559 1113.3065 1148.7810 1151.7742 1189.9387 1194.0617 1243.8976 1245.9971 1254.8753 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