Gaussian 09 GINC-KIMIK2070 CBGUSER 000269712 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.60429999999985 0 1 AuxInfo=1/0/N:17,18,14,12,10,6,7,8,9,13,16,11,15,1,4,5,2,3/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35ClOO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s11;s11;s2s3s12;s1s13;s14;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-670.inp" -scrdir="/scratch/" chk=000269712.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269712 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 16 16 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 17 17 18 16 15 35 15 6 7 10 8 9 11 8 19 20 9 21 22 23 24 25 26 12 27 28 13 14 15 29 30 16 31 17 32 18 18 33 34 1.7352 1.3791 0.9943 1.2081 1.4995 1.4998 1.4971 1.4943 1.4943 1.4128 1.5421 1.1111 1.1127 1.5422 1.1123 1.1122 1.114 1.1139 1.1139 1.1144 1.5384 1.1112 1.1156 1.4167 1.4193 1.495 1.1111 1.1177 1.3898 1.0886 1.3914 1.0884 1.3934 1.4005 1.0912 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 15 6 6 7 8 8 9 4 4 4 8 8 19 4 4 4 9 9 21 5 5 5 6 6 23 5 5 5 7 7 25 4 4 4 12 12 27 5 5 13 10 10 10 15 15 29 11 11 16 11 11 17 2 2 3 1 1 13 14 14 18 16 16 17 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 35 7 10 10 9 11 11 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 12 27 28 27 28 28 13 14 14 15 29 30 29 30 30 16 31 31 17 32 32 3 12 12 13 18 18 18 33 33 17 34 34 112.7659 109.6151 111.3937 111.1253 111.0325 118.7872 118.8819 109.2416 108.5044 112.9132 109.0516 109.7222 107.323 109.2618 112.9594 108.4017 109.7669 108.9018 107.4552 109.2571 109.783 111.0907 109.2239 109.9849 107.468 109.3829 111.1153 109.7707 109.98 109.1146 107.4378 107.8343 113.7655 109.9154 110.2426 108.9726 106.0378 120.4803 120.6332 118.6615 111.0956 111.5404 109.7655 110.5853 109.4839 104.1372 118.7427 120.9881 120.2628 120.5223 120.0255 119.4457 119.5398 109.6216 130.8377 118.168 118.5071 123.3244 121.1915 119.5397 119.2687 117.5539 121.2868 121.1592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 35 35 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 27 27 27 28 28 28 5 5 14 14 5 5 13 13 10 10 29 29 30 30 11 11 31 31 11 11 32 32 1 1 13 13 14 14 33 33 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 12 8 19 20 8 19 20 9 21 22 9 21 22 12 27 28 12 27 28 6 23 24 6 23 24 7 25 26 7 25 26 13 14 13 14 5 23 24 5 23 24 5 23 24 5 25 26 5 25 26 5 25 26 15 29 30 15 29 30 15 29 30 16 31 16 31 17 32 17 32 2 3 2 3 2 3 1 18 1 18 18 33 18 33 17 34 17 34 16 34 16 34 0.8098 -178.8896 -60.8906 -179.6677 61.493 175.7049 56.9278 -61.9115 60.7141 -61.7729 179.2629 -175.7235 61.7894 -57.1747 -85.5407 37.0615 155.7862 151.9193 -85.4785 33.2462 -58.8601 -178.6162 62.6575 157.8442 38.0882 -80.6382 58.7482 -62.8633 178.4403 -157.995 80.3935 -38.303 161.9269 -23.5958 21.5037 -164.019 59.3204 179.4204 -62.864 177.7564 -62.1436 55.572 -64.957 55.143 172.8586 -59.0248 63.2689 -179.1197 65.354 -172.3522 -54.7409 -177.2614 -54.9676 62.6438 -167.0656 69.056 -45.8332 68.1948 -55.6836 -170.5728 -47.7914 -171.6698 73.441 173.9298 -5.1449 -0.6549 -179.7296 -173.9367 5.1281 0.6395 179.7043 -164.3247 16.021 -39.904 140.4417 74.2779 -105.3764 -179.7905 0.4799 -0.7089 179.5616 -0.4255 179.693 -179.4956 0.6229 -179.9818 0.0806 -0.2531 179.8093 0.2192 -179.8431 -179.899 0.0387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 210 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= 10731 NPrTT= 53729 LenC2= 8994 LenP2D= 28911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.31D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00218 0.00387 0.00475 0.00518 0.00762 0.00833 0.00977 0.01816 0.01872 0.01958 0.01968 0.02008 0.02102 0.02124 0.02137 0.02157 0.02175 0.02209 0.02542 0.03492 0.04055 0.04210 0.04343 0.04504 0.04661 0.05115 0.05300 0.05342 0.05536 0.06011 0.06070 0.07711 0.08567 0.08884 0.08956 0.09096 0.09148 0.09257 0.09484 0.09965 0.12549 0.12785 0.13197 0.14246 0.14957 0.15832 0.15937 0.16003 0.16109 0.16568 0.17624 0.18593 0.21274 0.21773 0.22375 0.22513 0.23001 0.24048 0.24430 0.25018 0.25665 0.27129 0.27795 0.28238 0.28901 0.30006 0.30561 0.31777 0.31931 0.32133 0.32163 0.32175 0.32254 0.32339 0.32372 0.32425 0.32470 0.32507 0.32542 0.32707 0.32899 0.33271 0.34685 0.34841 0.35237 0.35364 0.36687 0.39514 0.40210 0.43600 0.44564 0.46214 0.47297 0.47899 0.48866 0.50003 0.52363 0.93568 RFO step: Lambda=-3.99041487D-08. 1 2 3 0.00191527 0.00000200 0.00000000 0.00000112 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 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 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 3.46390 2.65253 1.88229 2.36350 2.80260 2.80290 2.80191 2.80126 2.79036 2.67183 2.90535 2.08705 2.11715 2.90830 2.11628 2.08888 2.07949 2.10436 2.10572 2.08526 2.91034 2.11483 2.08726 2.70224 2.70403 2.86319 2.08665 2.09387 2.65387 2.06237 2.65842 2.06655 2.65486 2.67687 2.07053 2.06444 1.90556 1.90407 1.97990 1.95121 1.97054 2.09296 2.08895 1.92525 1.91180 1.94062 1.89027 1.90839 1.88642 1.94126 1.94298 1.89953 1.89660 1.89742 1.88470 1.94431 1.92091 1.91871 1.90069 1.89530 1.88263 1.93629 1.94137 1.90512 1.90649 1.88191 1.89114 1.95028 1.95761 1.88835 1.91370 1.89033 1.85997 2.11458 2.11583 2.05242 1.95742 1.97139 1.90059 1.88712 1.88669 1.85621 2.08752 2.12111 2.07415 2.11079 2.10115 2.07078 2.12690 1.93648 2.21967 2.05495 2.07312 2.15502 2.12386 2.08054 2.07867 2.03657 2.12002 2.12659 0.02109 -3.10380 -1.04421 -3.12329 1.07606 3.05146 0.97238 -1.11145 1.04374 -1.07416 3.13371 -3.03536 1.12992 -0.94540 -1.23331 0.92382 2.97035 2.88784 -1.23822 0.80831 -0.91485 -3.02492 1.18696 2.75545 0.64539 -1.42591 0.90084 -1.22514 2.97219 -2.76813 1.38908 -0.69678 2.52118 -0.65002 -0.05606 3.05593 0.98297 3.10483 -1.13257 3.07509 -1.08623 0.95955 -1.15634 0.96553 3.01131 -0.96908 1.17716 -3.05439 1.17571 -2.96123 -0.90959 -3.06030 -0.91406 1.13758 -2.91767 1.22766 -0.83032 1.18380 -0.95405 -3.01204 -0.83932 -2.97717 1.24803 3.09271 -0.07990 -0.02032 3.09026 -3.10357 0.00457 0.00943 3.11758 -2.90259 0.25682 -0.71762 2.44178 1.28514 -1.83865 -3.14008 0.01726 0.03169 -3.09415 0.00563 3.13120 -3.10309 0.02248 -3.12780 0.01466 -0.00211 3.14035 -0.00940 3.13132 -3.13499 0.00573 -0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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0.00024 -0.00016 -0.00002 0.00011 -0.00013 -0.00001 -0.00006 0.00009 0.00010 -0.00003 -0.00007 0.00005 0.00016 -0.00020 -0.00005 -0.00006 0.00010 0.00000 -0.00001 0.00001 0.00007 -0.00007 0.00000 -0.00007 0.00003 0.00003 -0.00007 0.00008 -0.00004 0.00004 0.00003 0.00015 0.00024 0.00022 0.00006 0.00003 0.00001 -0.00017 -0.00020 -0.00021 0.00157 0.00140 0.00148 0.00173 0.00156 0.00163 0.00015 0.00014 0.00014 -0.00180 -0.00181 -0.00181 -0.00018 -0.00001 0.00003 0.00180 0.00197 0.00200 0.00214 0.00232 0.00017 0.00034 -0.00005 0.00014 -0.00011 -0.00022 -0.00003 -0.00029 -0.00007 0.00012 -0.00014 0.00009 -0.00002 -0.00019 0.00015 0.00003 -0.00013 0.00016 0.00004 -0.00012 0.00109 0.00103 0.00093 0.00130 0.00124 0.00114 0.00117 0.00111 0.00101 0.00010 0.00008 -0.00008 -0.00010 -0.00002 0.00003 0.00015 0.00020 0.00024 0.00041 0.00037 0.00054 0.00045 0.00061 -0.00001 -0.00001 0.00001 0.00001 -0.00013 0.00001 -0.00018 -0.00004 0.00004 0.00006 0.00003 0.00006 0.00004 0.00001 -0.00011 -0.00013 3.46370 2.65251 1.88229 2.36344 2.80267 2.80298 2.80198 2.80104 2.79033 2.67156 2.90542 2.08708 2.11713 2.90835 2.11627 2.08891 2.07950 2.10435 2.10568 2.08522 2.91029 2.11478 2.08732 2.70234 2.70407 2.86318 2.08663 2.09389 2.65381 2.06236 2.65844 2.06651 2.65488 2.67680 2.07054 2.06441 1.90555 1.90408 1.97976 1.95113 1.97060 2.09347 2.08937 1.92515 1.91168 1.94064 1.89031 1.90848 1.88648 1.94119 1.94306 1.89951 1.89662 1.89744 1.88469 1.94444 1.92108 1.91875 1.90054 1.89521 1.88252 1.93637 1.94132 1.90529 1.90634 1.88195 1.89105 1.95021 1.95750 1.88841 1.91367 1.89041 1.86005 2.11450 2.11607 2.05226 1.95741 1.97150 1.90047 1.88711 1.88663 1.85630 2.08762 2.12107 2.07408 2.11083 2.10131 2.07058 2.12685 1.93642 2.21977 2.05494 2.07311 2.15503 2.12393 2.08047 2.07868 2.03651 2.12005 2.12662 0.02102 -3.10372 -1.04426 -3.12325 1.07609 3.05161 0.97262 -1.11123 1.04380 -1.07413 3.13372 -3.03554 1.12972 -0.94561 -1.23174 0.92522 2.97183 2.88957 -1.23666 0.80995 -0.91470 -3.02478 1.18711 2.75366 0.64357 -1.42772 0.90066 -1.22515 2.97222 -2.76634 1.39105 -0.69478 2.52333 -0.64769 -0.05590 3.05627 0.98292 3.10498 -1.13268 3.07486 -1.08626 0.95927 -1.15641 0.96565 3.01117 -0.96899 1.17714 -3.05458 1.17587 -2.96119 -0.90972 -3.06014 -0.91402 1.13745 -2.91658 1.22869 -0.82939 1.18510 -0.95282 -3.01090 -0.83814 -2.97606 1.24904 3.09281 -0.07982 -0.02040 3.09015 -3.10360 0.00460 0.00958 3.11778 -2.90234 0.25722 -0.71725 2.44232 1.28558 -1.83804 -3.14009 0.01725 0.03170 -3.09414 0.00550 3.13121 -3.10328 0.02244 -3.12776 0.01472 -0.00208 3.14040 -0.00936 3.13133 -3.13509 0.00560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.009818 0.001915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.243330e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 17 17 18 16 15 35 15 6 7 10 8 9 11 8 19 20 9 21 22 23 24 25 26 12 27 28 13 14 15 29 30 16 31 17 32 18 18 33 34 1.833 1.4037 0.9961 1.2507 1.4831 1.4832 1.4827 1.4824 1.4766 1.4139 1.5374 1.1044 1.1204 1.539 1.1199 1.1054 1.1004 1.1136 1.1143 1.1035 1.5401 1.1191 1.1045 1.43 1.4309 1.5151 1.1042 1.108 1.4044 1.0914 1.4068 1.0936 1.4049 1.4165 1.0957 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 6 6 7 8 8 9 4 4 4 8 8 19 4 4 4 9 9 21 5 5 5 6 6 23 5 5 5 7 7 25 4 4 4 12 12 27 5 5 13 10 10 10 15 15 29 11 11 16 11 11 17 2 2 3 1 1 13 14 14 18 16 16 17 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 35 7 10 10 9 11 11 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 12 27 28 27 28 28 13 14 14 15 29 30 29 30 30 16 31 31 17 32 32 3 12 12 13 18 18 18 33 33 17 34 34 109.1806 109.0949 113.4399 111.7961 112.9038 119.9178 119.6882 110.3084 109.5379 111.1895 108.3048 109.3425 108.0837 111.2258 111.3248 108.8352 108.6669 108.7144 107.9854 111.4007 110.0603 109.9343 108.9013 108.5929 107.8666 110.9412 111.2326 109.1553 109.2339 107.8256 108.3545 111.743 112.1627 108.1947 109.647 108.3081 106.5682 121.1564 121.228 117.5948 112.1521 112.9523 108.896 108.1238 108.0993 106.3531 119.6063 121.5305 118.8399 120.9393 120.3869 118.6468 121.8624 110.952 127.1777 117.7397 118.7809 123.4734 121.6884 119.2063 119.0991 116.6871 121.4682 121.8447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 35 35 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 27 27 27 28 28 28 5 5 14 14 5 5 13 13 10 10 29 29 30 30 11 11 31 31 11 11 32 32 1 1 13 13 14 14 33 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 12 8 19 20 8 19 20 9 21 22 9 21 22 12 27 28 12 27 28 6 23 24 6 23 24 7 25 26 7 25 26 13 14 13 14 5 23 24 5 23 24 5 23 24 5 25 26 5 25 26 5 25 26 15 29 30 15 29 30 15 29 30 16 31 16 31 17 32 17 32 2 3 2 3 2 3 1 18 1 18 18 33 18 33 17 34 17 34 16 34 16 1.2084 -177.8344 -59.8291 -178.9515 61.6538 174.8357 55.7133 -63.6814 59.802 -61.5449 179.5483 -173.9135 64.7396 -54.1672 -70.6633 52.9308 170.1885 165.4611 -70.9448 46.313 -52.4172 -173.3151 68.008 157.8759 36.978 -81.6988 51.6141 -70.1953 170.2938 -158.6024 79.5883 -39.9227 144.453 -37.2431 -3.2122 175.0916 56.3198 177.8938 -64.8913 176.1895 -62.2365 54.9784 -66.2533 55.3206 172.5355 -55.5244 67.4464 -175.0037 67.3634 -169.6658 -52.1158 -175.3424 -52.3717 65.1783 -167.1702 70.3398 -47.5739 67.8268 -54.6632 -172.5769 -48.0892 -170.5792 71.5071 177.1993 -4.5779 -1.1642 177.0586 -177.8217 0.2621 0.5405 178.6244 -166.3059 14.7144 -41.1167 139.9036 73.6329 -105.3467 -179.9133 0.9891 1.8159 -177.2816 0.3224 179.4046 -177.7941 1.2881 -179.2099 0.84 -0.1212 179.9287 -0.5385 179.4114 -179.6217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.60429999999985 AuxInfo=1/0/N:17,18,14,12,10,6,7,8,9,13,16,11,15,1,4,5,2,3/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35ClOO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s11;s11;s2s3s12;s1s13;s14;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.521103 0.000000 11.817792 2.237074 0.000000 7.750483 4.802467 4.327343 0.000000 5.139504 7.582714 7.187471 2.890099 0.000000 7.606669 5.372771 5.253622 1.499484 2.476094 0.000000 6.690384 6.042060 5.129930 1.499760 2.478105 2.451044 0.000000 6.461225 6.645100 6.641870 2.480069 1.494279 1.542133 2.901785 0.000000 5.343705 7.201394 6.545034 2.480637 1.494339 2.900394 1.542174 2.463478 0.000000 9.081533 3.694200 2.903757 1.497073 4.298344 2.475358 2.471624 3.825232 3.823210 0.000000 4.004534 8.949679 8.599456 4.296528 1.412775 3.767125 3.769866 2.502403 2.503675 5.710685 0.000000 10.179259 2.349820 2.461011 2.453287 5.259728 3.178405 3.743105 4.444127 4.867467 1.538400 6.642765 0.000000 2.686847 9.927014 9.364821 5.162917 2.456345 4.929214 4.282635 3.791320 2.893217 6.543516 1.416744 7.586266 0.000000 4.501162 9.544516 9.435347 5.168871 2.460475 4.282650 4.933693 2.903364 3.800376 6.546989 1.419343 7.333114 2.439394 0.000000 11.479386 1.379136 1.208121 3.778510 6.648403 4.561250 4.865387 5.905743 6.146224 2.501432 8.050128 1.494968 8.933513 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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0 0 0 0 0 251.60429999999985 AuxInfo=1/0/N:17,18,14,12,10,6,7,8,9,13,16,11,15,1,4,5,2,3/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35ClOO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s11;s11;s2s3s12;s1s13;s14;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.672991 0.000000 11.943160 2.321207 0.000000 7.834818 4.906484 4.327832 0.000000 5.252629 7.663190 7.210624 2.904194 0.000000 7.741233 5.355242 5.241798 1.483072 2.494862 0.000000 6.859016 6.163765 5.141444 1.483228 2.484613 2.416337 0.000000 6.502589 6.680570 6.636855 2.479113 1.482362 1.537446 2.876043 0.000000 5.398237 7.367275 6.565365 2.494271 1.476597 2.894510 1.539007 2.466065 0.000000 9.212936 3.759613 2.899979 1.482707 4.320759 2.479387 2.455917 3.824956 3.820242 0.000000 4.122757 9.030109 8.623986 4.314256 1.413871 3.788834 3.781304 2.507407 2.499476 5.734004 0.000000 10.285470 2.405589 2.479951 2.502417 5.287022 3.097604 3.812822 4.421604 4.970350 1.540084 6.671665 0.000000 2.780031 10.016389 9.416969 5.180772 2.477070 4.967646 4.362335 3.751851 2.886489 6.594189 1.429965 7.625512 0.000000 4.619954 9.641900 9.471159 5.220814 2.478771 4.331012 4.921852 3.004381 3.821699 6.583496 1.430913 7.381157 2.447026 0.000000 11.626373 1.403658 1.250712 3.835860 6.703126 4.535952 4.946746 5.914974 6.251854 2.535194 8.105753 1.515134 9.009800 8.845090 0.000000 1.833017 11.356298 10.808716 6.550776 3.749476 6.214281 5.747990 4.907581 4.288688 7.968682 2.449753 8.975934 1.404366 2.787109 10.380672 0.000000 4.098383 11.038725 10.862158 6.590674 3.764177 5.737465 6.186338 4.383489 4.965842 7.968526 2.469088 8.779594 2.817239 1.406777 10.247016 2.401638 0.000000 2.795243 11.865615 11.508225 7.200241 4.299941 6.586770 6.571311 5.213658 5.192021 8.617133 2.886649 9.533428 2.474342 2.465599 10.983144 1.404893 1.416537 0.000000 8.621423 4.730701 5.083464 2.124803 3.431292 1.104417 3.380768 2.156398 3.891012 2.702425 4.624696 2.727849 5.855806 4.981053 4.168067 7.051398 6.365234 7.318719 0.000000 7.956042 5.724500 5.455994 2.157740 2.801236 1.120350 2.701420 2.181730 3.309972 2.796664 3.981680 3.601292 5.206308 4.372813 4.870325 6.384952 5.750670 6.664563 1.800854 0.000000 7.065562 6.515023 5.359226 2.159216 2.789762 2.702383 1.119888 3.296953 2.173930 2.777848 3.971759 4.255118 4.607938 4.975779 5.270854 5.912592 6.211269 6.645942 3.717467 2.501972 0.000000 7.214026 6.202094 4.883654 2.116717 3.426262 3.376066 1.105388 3.872607 2.163813 2.649267 4.624656 3.995659 4.955390 5.871542 4.901142 6.336642 7.072777 7.307397 4.218356 3.711087 1.800139 0.000000 6.728291 7.210931 7.373026 3.422586 2.127762 2.161197 3.853782 1.100421 3.411464 4.629480 2.669371 5.096286 4.060866 2.592613 6.575316 4.993814 3.928805 4.995139 2.487445 2.465593 4.075636 4.899846 0.000000 6.616278 6.618347 6.752342 2.756349 2.136131 2.166922 3.326125 1.113577 2.795899 4.101349 2.969473 4.443690 4.003111 3.519919 5.951868 5.132791 4.778770 5.501787 2.440894 3.093190 4.019041 4.136635 1.789663 0.000000 5.406874 7.400982 6.702744 2.805585 2.147966 3.384896 2.177172 2.831863 1.114298 4.126682 2.963927 5.068714 3.114456 4.300328 6.346084 4.474380 5.360351 5.469255 4.202097 4.064598 3.091431 2.443153 3.837911 2.707793 0.000000 4.797254 8.263948 7.242776 3.425692 2.113594 3.850453 2.150796 3.404725 1.103470 4.600920 2.660383 5.885165 2.599129 4.032810 7.072624 3.916250 4.979340 4.967899 4.900538 4.053160 2.420060 2.501136 4.217953 3.813998 1.798248 0.000000 9.559380 4.036856 3.053782 2.168588 4.619835 2.729411 2.840576 4.188195 4.269779 1.119120 5.992812 2.187070 6.923998 6.727648 2.855200 8.255951 8.105117 8.821660 2.997126 2.580276 2.704844 3.157747 4.832715 4.704099 4.809705 4.920589 0.000000 9.353628 4.038522 2.612013 2.107401 4.833650 3.407462 2.580274 4.585463 4.007978 1.104531 6.222754 2.158831 6.886896 7.230383 2.673288 8.285415 8.576081 9.079169 3.739976 3.730579 2.967479 2.290614 5.495977 4.780465 4.203608 4.639664 1.782523 0.000000 10.504279 2.513778 3.244913 2.887638 5.343321 2.924287 4.301862 4.260527 5.330234 2.217535 6.667451 1.104208 7.770994 7.172768 2.134424 9.060042 8.568535 9.460117 2.231233 3.338852 4.633935 4.717849 4.718271 4.340628 5.511883 6.295483 2.532443 3.099782 0.000000 10.069079 2.761371 3.081697 2.653536 5.283144 3.347637 3.973882 4.388572 4.906206 2.169071 6.617852 1.108031 7.486282 7.383785 2.136928 8.828644 8.748360 9.434017 2.943739 4.120866 4.663194 4.071763 5.137764 4.135813 4.761364 5.881892 3.094769 2.558360 1.770869 0.000000 2.862895 9.856862 9.084542 5.018560 2.747782 5.124020 4.038210 4.082566 2.558956 6.377939 2.206378 7.468885 1.091359 3.453121 8.778981 2.154510 3.907083 3.441799 6.056351 5.446943 4.398391 4.407143 4.634944 4.227142 2.600675 2.071075 6.792136 6.500685 7.767499 7.276689 0.000000 5.712925 9.150977 9.159922 5.071392 2.730057 3.934747 5.030375 2.755305 4.196911 6.331909 2.196924 7.000168 3.448192 1.093570 8.454935 3.879936 2.156379 3.441252 4.427480 3.880669 5.020943 6.070590 1.994951 3.387045 4.740600 4.589779 6.392259 7.110934 6.643720 7.081772 4.378815 0.000000 4.966221 11.590528 11.554354 7.354263 4.640307 6.349555 7.068268 5.043607 5.936983 8.685945 3.454741 9.412698 3.912879 2.164204 10.880965 3.399093 1.095679 2.171797 6.864508 6.290438 7.037031 8.008500 4.387351 5.451866 6.355153 6.004589 8.760375 9.374088 9.090473 9.416732 5.002736 2.465783 0.000000 2.936352 12.946514 12.599615 8.292479 5.392215 7.664649 7.643651 6.282451 6.253790 9.708534 3.979043 10.621188 3.461898 3.461092 12.074002 2.183934 2.198411 1.092453 8.374992 7.719821 7.695388 8.354819 6.008153 6.540329 6.498162 5.969272 9.900571 10.163157 10.532657 10.511200 4.334137 4.346572 2.525964 0.000000 13.525175 0.996066 2.394317 5.740709 8.555441 6.271826 6.910891 7.627615 8.181046 4.489484 9.938312 3.273029 10.892296 10.582252 1.970054 12.247740 11.983173 12.791242 5.693193 6.582356 7.217256 6.849533 8.175179 7.581113 8.215815 9.030450 4.682577 4.605402 3.467827 3.630744 10.688362 10.100347 12.545927 13.876137 0.000000 1.2351124 0.1085790 0.1017654 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= 202 203 204 205 205 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 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 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= 10731 NPrTT= 53729 LenC2= 8963 LenP2D= 28749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.92D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 202 204 204 204 205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1224.14471534154 -1224.17645550208 -0.031740160539 -1224.40448695270 -0.228031450622 -1224.18049118152 0.223995771186 -1224.47223308470 -0.291741903186 -1224.48885141894 -0.016618334233 -1224.49017257824 -0.001321159303 -1224.49024937836 -0.000076800126 -1224.49025173640 -0.000002358039 -1224.49002997341 0.000221762990 -1224.49002993276 0.000000040650 -1224.49003023776 -0.000000305000 -1224.49003059434 -0.000000356574 -1224.49003060520 -0.000000010865 -1224.49003060677 -0.000000001567 -1224.49003060692 -0.000000000150 -1224.49003060691 0.000000000005 -1224.49003060693 -0.000000000020 -1224.49003061 18 1.219987444331e+03 -5.582324029561e+03 1.784339677088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00790527e+00 8.87702450e-01 -1.72778108e-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 8 8 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 0.025701339 -0.032409624 0.013016871 -0.012035762 0.027934003 0.007428651 -0.010974929 -0.066822366 -0.018949555 0.001893093 -0.010764188 -0.015671456 -0.007088407 0.004042436 0.013778460 -0.002197753 0.004498961 0.011897482 -0.000734946 0.003006729 0.010643343 0.002519773 -0.000562476 -0.009813274 0.003439590 -0.004990240 -0.008781628 0.001833187 -0.000501640 0.013392448 -0.010415018 -0.002390670 -0.005683203 0.011398748 0.001831713 0.001571093 -0.006037649 0.001118044 0.000157168 -0.006599923 0.003157407 -0.000685285 0.005344837 0.049449359 0.012675208 -0.011234261 0.014575907 -0.005002698 0.005424623 0.007958700 -0.002188361 0.007089982 0.005194023 -0.002363398 0.002068107 -0.002163142 0.000778088 0.001016946 -0.003379741 -0.001431198 0.001143454 0.001216187 -0.003009746 0.000909844 0.003531575 -0.001553768 -0.006238901 -0.007229374 0.003287658 -0.000309097 -0.001718933 -0.000440462 -0.000641151 0.001044727 -0.001352562 -0.007964632 0.005959100 -0.001738124 0.002215268 0.000582673 -0.002241143 0.002861107 0.006494420 -0.000021546 -0.004018928 -0.004305816 -0.000190017 -0.001412469 -0.004209941 -0.006233800 0.003450878 -0.001200269 0.000894562 0.001702782 0.002568334 -0.000847470 0.001062656 0.002673111 -0.000990752 0.004858009 -0.000299875 0.000217132 0.001969605 -0.003889113 -0.000548721 0.066822366 0.011195887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1224.50490539046 -1224.50493118839 -0.000025797930 -1224.50493121279 -0.000000024406 -1224.50493137912 -0.000000166327 -1224.50493141840 -0.000000039277 -1224.50493142267 -0.000000004271 -1224.50493142286 -0.000000000186 -1224.50493142286 -0.000000000002 -1224.50493142284 0.000000000020 -1224.50493142 9 1.219483817903e+03 -5.558099228008e+03 1.772468790186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.693418 -18.818890 -18.776777 -14.023369 -14.004836 -10.048638 -9.960901 -9.954730 -9.939414 -9.937257 -9.934828 -9.933411 -9.932045 -9.926213 -9.912830 -9.908587 -9.905474 -9.905305 -9.172460 -6.998090 -6.984556 -6.984261 -1.025234 -0.945331 -0.883414 -0.847564 -0.796895 -0.750032 -0.727145 -0.711035 -0.688180 -0.665933 -0.641809 -0.600890 -0.597900 -0.555968 -0.537110 -0.535934 -0.505653 -0.487603 -0.463513 -0.449457 -0.440433 -0.436442 -0.428183 -0.425295 -0.416374 -0.405949 -0.402181 -0.392500 -0.391047 -0.382585 -0.368362 -0.360945 -0.344545 -0.342802 -0.340191 -0.331160 -0.328083 -0.323140 -0.317567 -0.311673 -0.300856 -0.287370 -0.285186 -0.260885 -0.250317 -0.243133 -0.217170 -0.182972 -0.172620 -0.060219 -0.040480 -0.030149 -0.009073 0.030849 0.062734 0.069857 0.078880 0.086335 0.089944 0.095026 0.103718 0.114605 0.120432 0.125135 0.129110 0.133465 0.140983 0.142552 0.148962 0.155668 0.159100 0.162554 0.168286 0.172141 0.183350 0.189057 0.192087 0.202404 0.210900 0.212222 0.214626 0.219261 0.234511 0.248761 0.254689 0.262173 0.272778 0.279548 0.282188 0.292905 0.293538 0.309249 0.314127 0.326822 0.331134 0.337292 0.346338 0.356446 0.358583 0.360467 0.368747 0.373806 0.377912 0.382859 0.387816 0.402952 0.405708 0.410316 0.416443 0.421846 0.433605 0.438256 0.446646 0.458239 0.464732 0.485254 0.491163 0.495241 0.502384 0.504549 0.534224 0.558162 0.583475 0.599285 0.601626 0.618601 0.626523 0.632643 0.634895 0.645097 0.676815 0.685973 0.707028 0.725461 0.729455 0.755422 0.781999 0.786681 0.797519 0.811683 0.830238 0.853259 0.856903 0.878215 0.886915 0.900927 0.916573 0.930935 0.943161 0.953897 0.976395 0.989160 0.996666 1.008456 1.020323 1.035603 1.045503 1.053556 1.073965 1.089420 1.102100 1.131325 1.151616 1.161374 1.181995 1.182290 1.215679 1.246427 1.269193 1.304964 1.329138 1.389127 1.457241 1.507526 1.542400 1.563903 1.583042 1.679322 5.884098 5.917298 5.922424 8.824550 22.285116 22.379898 22.499882 22.531299 22.555199 22.562174 22.580736 22.613248 22.642389 22.643639 22.667953 22.694735 22.775165 31.532486 31.560372 41.441897 41.516288 217.726174 137.016896 29.116164 29.117221 22.047213 22.049114 15.957942 15.956241 15.957220 15.957374 15.957348 15.958266 15.957204 15.957260 15.955240 15.956029 15.953685 15.954925 15.954931 21.398064 20.479216 20.497412 20.497391 2.510895 2.855964 1.707627 1.801295 1.978826 2.173666 1.560204 1.456864 1.654778 1.932517 1.696642 1.477565 1.704523 1.604942 1.641659 1.619041 1.366953 1.229305 1.379761 1.151128 1.333392 1.337073 1.326819 1.567488 1.724233 1.442005 1.424928 1.403212 1.497886 1.529889 1.370436 1.331046 1.778812 1.559051 1.309705 1.452057 1.353907 1.199207 1.478237 1.518399 1.494968 1.700901 2.402304 2.375184 1.380660 2.435661 1.625644 1.663996 1.568295 2.274286 1.457092 1.555974 2.635670 1.575380 1.422591 1.319556 1.320693 1.446622 1.401447 1.227558 1.469406 1.348735 1.335517 1.460866 1.430124 1.484395 1.282352 1.469132 1.594955 1.552602 1.412303 1.657480 1.392408 1.563014 1.296950 1.315959 1.293904 1.663161 1.331635 1.707637 1.368650 1.405553 1.349734 1.775342 1.336411 1.574736 1.464502 1.658426 1.463537 1.605269 1.592139 1.698919 1.514982 1.676908 1.738333 1.547770 1.404596 1.763590 1.830770 2.024615 1.603950 2.148906 1.666658 2.105630 1.937596 2.156307 2.075253 1.766560 1.986553 2.048314 2.092550 2.042872 1.806911 2.127498 2.230704 3.229116 2.321835 1.940173 2.051170 2.108880 2.408476 2.304075 2.214033 2.297423 2.376451 3.300440 2.446531 2.271286 2.293287 2.299071 2.746866 2.672488 2.669500 2.407933 2.625683 2.876255 2.469775 2.911214 2.616308 2.545902 2.743432 2.534303 2.717911 2.807728 3.031540 2.789161 2.859950 2.945359 2.871449 2.884351 2.900741 3.024764 2.805800 2.813557 2.877549 2.720754 2.814761 2.794088 2.857612 2.736077 2.681303 2.839232 2.706464 2.725807 2.673946 2.920103 2.845399 2.956744 3.018248 2.740310 2.697048 2.972667 2.981981 3.188333 4.621155 4.166462 3.929545 5.170770 16.519888 16.523907 16.574610 34.859765 57.408816 57.404406 57.401847 57.405548 57.409936 57.407581 57.409556 57.379832 57.385616 57.389166 57.390677 57.397991 57.382675 80.072483 80.070161 105.854980 105.842831 561.928198 1.219483817903D+03 PT5825.100S 2018-02-27T11:28:09.000+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 O O 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 -0.036991 -0.419358 -0.208726 -0.092662 -0.178281 -0.357396 -0.374451 -0.385618 -0.378549 -0.348161 0.544417 -0.490878 -0.332508 -0.396507 0.170360 -0.152052 -0.220447 -0.284973 0.202194 0.203251 0.199048 0.214451 0.199616 0.222342 0.221648 0.200184 0.207870 0.236114 0.252367 0.272475 0.238517 0.214390 0.227820 0.255978 0.374517 0.00000 -10.04864 -9.96090 -9.95473 -9.93941 -9.93726 -9.93483 -9.93341 -9.93205 -9.92621 -9.91283 -9.90859 -9.90547 -9.90531 -9.17246 -6.99809 -6.98456 -6.98426 -1.02523 -0.94533 -0.88341 -0.84756 -0.79690 -0.75003 -0.72715 -0.71104 -0.68818 -0.66593 -0.64181 -0.60089 -0.59790 -0.55597 -0.53711 -0.53593 -0.50565 -0.48760 -0.46351 -0.44946 -0.44043 -0.43644 -0.42818 -0.42530 -0.41637 -0.40595 -0.40218 -0.39250 -0.39105 -0.38258 -0.36836 -0.36094 -0.34454 -0.34280 -0.34019 -0.33116 -0.32808 -0.32314 -0.31757 -0.31167 -0.30086 -0.28737 -0.28519 -0.26089 -0.25032 -0.24313 -0.21717 -0.18297 -0.17262 -0.06022 -0.04048 -0.03015 -0.00907 0.03085 0.06273 0.06986 0.07888 0.08634 0.08994 0.09503 0.10372 0.11460 0.12043 0.12513 0.12911 0.13346 0.14098 0.14255 0.14896 0.15567 0.15910 0.16255 0.16829 0.17214 0.18335 0.18906 0.19209 0.20240 0.21090 0.21222 0.21463 0.21926 0.23451 0.24876 0.25469 0.26217 0.27278 0.27955 0.28219 0.29291 0.29354 0.30925 0.31413 0.32682 0.33113 0.33729 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|35 H 1S|2S 0.74383 1.22403 0.97454 1.01043 1.08559 0.93190 1.79601 1.79339 1.79822 0.22792 0.22828 0.22817 0.83658 0.80140 0.86009 0.83951 0.80127 0.90265 1.13238 0.85936 0.95554 0.88922 1.00588 1.17283 1.26274 0.21727 0.40693 0.51285 1.13255 0.85916 0.97806 0.85314 1.28429 1.07390 1.01540 0.42209 0.24732 0.36887 1.15942 0.83085 0.83215 0.76109 0.89523 0.91023 1.20024 0.06202 0.04932 0.38066 1.15916 0.83108 0.81233 0.74315 0.93015 0.93862 1.20525 0.08012 0.07858 0.39918 1.17431 0.81416 0.73097 0.63081 0.88747 0.85476 0.89637 0.07253 0.11102 0.17203 1.17432 0.81414 0.73011 0.64034 0.85302 0.85033 0.93100 0.05982 0.12001 0.20386 1.17430 0.81416 0.73126 0.64477 0.85169 0.84374 0.94561 0.06523 0.11976 0.19919 1.17429 0.81418 0.73028 0.64916 0.89507 0.83312 0.91681 0.09051 0.10805 0.19071 1.17433 0.81423 0.73164 0.62748 0.79228 0.91656 0.92402 0.02071 0.12632 0.20535 1.17442 0.81409 0.76853 0.30060 0.83510 0.90255 0.82615 -0.10494 -0.09020 0.07793 1.17422 0.81417 0.72768 0.63679 0.84281 0.91823 0.93521 0.07757 0.15473 0.21349 1.17428 0.81407 0.74321 0.53277 0.89574 0.90728 0.84534 -0.07284 0.23072 0.23963 1.17431 0.81415 0.74645 0.52858 0.91935 0.88752 0.82746 0.11413 0.15694 0.22489 1.17472 0.81394 0.81034 0.24769 0.89043 0.81320 0.70708 0.11470 0.07092 0.17670 1.17453 0.81388 0.74830 0.68425 0.88538 0.82348 0.81391 -0.04192 0.03398 0.16656 1.17442 0.81413 0.75637 0.52156 0.91629 0.88493 0.79984 -0.02234 0.15313 0.20844 1.17434 0.81415 0.74866 0.52893 0.94225 0.86207 0.82557 0.16810 0.05569 0.17557 0.51724 0.27725 0.50883 0.30132 0.50933 0.29999 0.51487 0.26663 0.51749 0.27548 0.51041 0.26920 0.51044 0.27347 0.51496 0.26493 0.51047 0.29601 0.51270 0.24609 0.50876 0.23901 0.50132 0.23102 0.51416 0.22408 0.51740 0.26119 0.51561 0.25880 0.51170 0.23253 0.47273 0.14872 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 O O 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 -0.083825 -0.414982 -0.234772 -0.081215 -0.177620 -0.344433 -0.376952 -0.389711 -0.402174 -0.332900 0.495775 -0.494894 -0.310204 -0.393780 0.180288 -0.102347 -0.206794 -0.295314 0.205515 0.189845 0.190675 0.218500 0.207036 0.220389 0.216090 0.220113 0.193516 0.241208 0.252230 0.267662 0.261760 0.221404 0.225589 0.255768 0.378552 0.00000 -1.17230378e+00 9.65092936e-01 -3.81647479e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9797 2.4530 -0.9701 3.9796 -125.1913 -113.1422 -116.7336 -0.2951 -6.2534 -3.7867 -6.8356 5.2135 1.6221 -0.2951 -6.2534 -3.7867 -251.0795 33.7695 -74.9159 -8.0950 118.1623 -47.1341 -52.9156 10.6769 -30.4386 2.3010 -10243.5991 -948.1018 -442.1555 25.8698 -610.9372 169.6486 126.0146 -335.8361 155.8436 -2227.7920 -2008.0392 -229.2540 -0.5193 -136.7926 57.0455 0 -1224.5049314 4.143E-9 1.654E-5 -5.0821103,3.8761352,1.2059751,-0.2194355,-4.6492447,-2.8153496 C01 [X(C13H17Cl1N2O2)] -1.1723038 0.9650929 -0.3816475 @ -0.000018209 0.000030537 -0.000023581 0.000001590 -0.000008550 0.000011872 -0.000006750 0.000027301 0.000028631 0.000016241 0.000001534 0.000022300 0.000050879 0.000023450 0.000036160 -0.000004907 0.000025404 -0.000025125 0.000000480 -0.000015416 -0.000004723 0.000024563 -0.000035667 0.000012585 0.000010700 0.000001621 -0.000024748 -0.000031912 -0.000000605 -0.000011594 -0.000067170 -0.000005022 -0.000036374 0.000006112 0.000026738 -0.000004800 0.000024640 0.000006283 -0.000003660 -0.000003816 -0.000002882 0.000007720 0.000016183 -0.000032279 -0.000028663 0.000002486 -0.000018605 0.000012307 0.000006384 -0.000006646 -0.000006114 0.000005845 0.000014492 -0.000007576 -0.000012087 0.000000744 0.000006360 -0.000002566 -0.000001274 0.000004669 0.000002910 -0.000007393 0.000007465 0.000002000 -0.000008405 0.000004124 -0.000013991 0.000011387 -0.000007277 0.000000520 0.000005997 -0.000005991 -0.000013283 -0.000003495 -0.000004604 0.000011911 0.000006539 0.000018463 0.000008227 0.000002990 0.000023301 -0.000009831 -0.000018395 0.000011204 -0.000008724 -0.000005784 0.000005768 0.000009848 -0.000014526 0.000005932 -0.000001615 0.000000129 -0.000008926 0.000010874 0.000002060 -0.000006369 -0.000004939 0.000004599 -0.000005789 -0.000009082 0.000002737 -0.000010463 -0.000003507 -0.000009599 0.000007514 251.60429999999985 AuxInfo=1/0/N:17,18,14,12,10,6,7,8,9,13,16,11,15,1,4,5,2,3/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35ClOO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s11;s11;s2s3s12;s1s13;s14;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000269712 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.60429999999985 0 1 AuxInfo=1/0/N:17,18,14,12,10,6,7,8,9,13,16,11,15,1,4,5,2,3/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35ClOO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s11;s11;s2s3s12;s1s13;s14;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1717.inp" -scrdir="/scratch/" chk=000269712-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269712 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 16 16 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 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| 0.000492 0.000094 0.098208 0.027735 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.255829e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1341.6416853691 222 512 222 71 71 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 0 251.60429999999985 AuxInfo=1/0/N:17,18,14,12,10,6,7,8,9,13,16,11,15,1,4,5,2,3/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35ClOO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s11;s11;s2s3s12;s1s13;s14;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.672991 0.000000 11.943160 2.321207 0.000000 7.834818 4.906484 4.327832 0.000000 5.252629 7.663190 7.210623 2.904194 0.000000 7.741232 5.355242 5.241798 1.483072 2.494861 0.000000 6.859016 6.163765 5.141444 1.483229 2.484613 2.416337 0.000000 6.502589 6.680570 6.636854 2.479112 1.482363 1.537446 2.876042 0.000000 5.398237 7.367275 6.565365 2.494271 1.476597 2.894509 1.539007 2.466065 0.000000 9.212936 3.759613 2.899978 1.482707 4.320759 2.479387 2.455917 3.824956 3.820242 0.000000 4.122758 9.030109 8.623986 4.314256 1.413871 3.788834 3.781304 2.507407 2.499476 5.734004 0.000000 10.285470 2.405589 2.479951 2.502417 5.287021 3.097604 3.812822 4.421604 4.970350 1.540084 6.671665 0.000000 2.780031 10.016389 9.416969 5.180772 2.477070 4.967646 4.362335 3.751851 2.886489 6.594189 1.429965 7.625512 0.000000 4.619954 9.641900 9.471158 5.220813 2.478771 4.331011 4.921852 3.004381 3.821698 6.583496 1.430913 7.381157 2.447026 0.000000 11.626373 1.403657 1.250712 3.835860 6.703126 4.535953 4.946747 5.914974 6.251854 2.535194 8.105753 1.515134 9.009800 8.845090 0.000000 1.833016 11.356298 10.808716 6.550777 3.749476 6.214281 5.747991 4.907582 4.288688 7.968682 2.449753 8.975935 1.404366 2.787109 10.380672 0.000000 4.098383 11.038725 10.862157 6.590674 3.764178 5.737465 6.186337 4.383489 4.965842 7.968527 2.469088 8.779595 2.817239 1.406777 10.247016 2.401638 0.000000 2.795243 11.865615 11.508225 7.200241 4.299942 6.586770 6.571312 5.213659 5.192022 8.617133 2.886649 9.533429 2.474343 2.465600 10.983145 1.404894 1.416537 0.000000 8.621423 4.730701 5.083464 2.124803 3.431292 1.104418 3.380768 2.156398 3.891012 2.702425 4.624696 2.727849 5.855806 4.981053 4.168067 7.051398 6.365235 7.318720 0.000000 7.956042 5.724500 5.455994 2.157740 2.801236 1.120350 2.701420 2.181730 3.309972 2.796664 3.981680 3.601292 5.206308 4.372813 4.870325 6.384952 5.750671 6.664563 1.800854 0.000000 7.065562 6.515023 5.359226 2.159217 2.789762 2.702383 1.119888 3.296953 2.173930 2.777848 3.971759 4.255118 4.607938 4.975779 5.270855 5.912593 6.211269 6.645942 3.717468 2.501973 0.000000 7.214026 6.202093 4.883654 2.116717 3.426261 3.376066 1.105388 3.872607 2.163813 2.649267 4.624656 3.995659 4.955390 5.871542 4.901142 6.336642 7.072777 7.307398 4.218356 3.711087 1.800140 0.000000 6.728292 7.210931 7.373025 3.422586 2.127763 2.161196 3.853782 1.100421 3.411464 4.629480 2.669372 5.096286 4.060867 2.592614 6.575316 4.993814 3.928806 4.995140 2.487445 2.465592 4.075636 4.899846 0.000000 6.616278 6.618347 6.752342 2.756349 2.136131 2.166922 3.326125 1.113577 2.795899 4.101349 2.969474 4.443690 4.003112 3.519919 5.951868 5.132792 4.778771 5.501788 2.440893 3.093190 4.019041 4.136634 1.789663 0.000000 5.406874 7.400983 6.702744 2.805585 2.147965 3.384896 2.177172 2.831863 1.114298 4.126682 2.963927 5.068715 3.114455 4.300327 6.346085 4.474380 5.360351 5.469255 4.202097 4.064598 3.091431 2.443153 3.837911 2.707793 0.000000 4.797254 8.263948 7.242775 3.425692 2.113594 3.850453 2.150796 3.404725 1.103470 4.600920 2.660384 5.885165 2.599129 4.032810 7.072625 3.916250 4.979341 4.967900 4.900538 4.053161 2.420061 2.501136 4.217954 3.813999 1.798248 0.000000 9.559379 4.036856 3.053782 2.168588 4.619834 2.729411 2.840576 4.188194 4.269778 1.119120 5.992811 2.187070 6.923997 6.727648 2.855201 8.255950 8.105117 8.821659 2.997126 2.580276 2.704843 3.157746 4.832715 4.704098 4.809705 4.920588 0.000000 9.353627 4.038522 2.612013 2.107401 4.833649 3.407461 2.580273 4.585463 4.007977 1.104531 6.222753 2.158831 6.886896 7.230382 2.673289 8.285415 8.576081 9.079169 3.739976 3.730578 2.967478 2.290614 5.495976 4.780465 4.203608 4.639663 1.782522 0.000000 10.504280 2.513777 3.244913 2.887639 5.343321 2.924288 4.301863 4.260527 5.330234 2.217535 6.667451 1.104208 7.770995 7.172768 2.134424 9.060042 8.568536 9.460118 2.231234 3.338852 4.633936 4.717849 4.718272 4.340628 5.511884 6.295483 2.532444 3.099782 0.000000 10.069078 2.761372 3.081698 2.653535 5.283144 3.347637 3.973882 4.388571 4.906206 2.169071 6.617851 1.108032 7.486282 7.383784 2.136929 8.828643 8.748360 9.434017 2.943738 4.120866 4.663194 4.071763 5.137763 4.135812 4.761364 5.881892 3.094769 2.558361 1.770869 0.000000 2.862894 9.856863 9.084542 5.018560 2.747783 5.124020 4.038210 4.082567 2.558956 6.377939 2.206379 7.468885 1.091359 3.453121 8.778981 2.154510 3.907083 3.441800 6.056351 5.446944 4.398392 4.407143 4.634944 4.227142 2.600675 2.071075 6.792135 6.500685 7.767499 7.276689 0.000000 5.712926 9.150976 9.159921 5.071392 2.730057 3.934746 5.030375 2.755304 4.196911 6.331909 2.196924 7.000168 3.448193 1.093570 8.454935 3.879936 2.156380 3.441253 4.427480 3.880669 5.020944 6.070589 1.994951 3.387045 4.740599 4.589780 6.392259 7.110934 6.643720 7.081772 4.378815 0.000000 4.966222 11.590528 11.554354 7.354263 4.640308 6.349555 7.068268 5.043608 5.936983 8.685945 3.454741 9.412698 3.912880 2.164205 10.880965 3.399093 1.095679 2.171797 6.864508 6.290439 7.037031 8.008500 4.387352 5.451867 6.355153 6.004590 8.760375 9.374088 9.090474 9.416732 5.002736 2.465784 0.000000 2.936351 12.946514 12.599615 8.292480 5.392215 7.664648 7.643651 6.282452 6.253790 9.708534 3.979043 10.621188 3.461898 3.461092 12.074002 2.183933 2.198411 1.092452 8.374992 7.719821 7.695388 8.354819 6.008153 6.540329 6.498162 5.969272 9.900571 10.163156 10.532658 10.511200 4.334137 4.346572 2.525965 0.000000 13.525175 0.996067 2.394317 5.740709 8.555442 6.271827 6.910892 7.627615 8.181047 4.489484 9.938312 3.273029 10.892296 10.582252 1.970054 12.247741 11.983174 12.791243 5.693194 6.582356 7.217256 6.849533 8.175179 7.581113 8.215816 9.030450 4.682578 4.605402 3.467827 3.630745 10.688363 10.100347 12.545928 13.876138 0.000000 C13H17ClN2O2 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 0 251.60429999999985 AuxInfo=1/0/N:17,18,14,12,10,6,7,8,9,13,16,11,15,1,4,5,2,3/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35ClOO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s11;s11;s2s3s12;s1s13;s14;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2351125 0.1085790 0.1017654 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= 10731 NPrTT= 53729 LenC2= 8963 LenP2D= 28749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.92D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -1224.16621965686 -1224.15640642447 0.009813232390 -1224.38570100292 -0.229294578447 -1223.99096939113 0.394731611788 -1224.46266113585 -0.471691744717 -1224.50158602979 -0.038924893942 -1224.50466098209 -0.003074952299 -1224.50475621617 -0.000095234075 -1224.50476331817 -0.000007102003 -1224.50492686979 -0.000163551620 -1224.50492637538 0.000000494407 -1224.50492707705 -0.000000701668 -1224.50492719429 -0.000000117235 -1224.50492720454 -0.000000010258 -1224.50492720515 -0.000000000610 -1224.50492720534 -0.000000000191 -1224.50492720537 -0.000000000030 -1224.50492721 17 1.219483726082e+03 -5.558099090095e+03 1.772468751439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922995. 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= 24753 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= 1.07D-14 1.00D-09 XBig12= 3.91D+02 1.30D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.23D+02 2.89D+00. 105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 4.63D-01 1.13D-01. 105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.61D-04 1.51D-03. 67 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 4.84D-08 1.66D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.92D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.06D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 496 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.846 3.016 165.295 1.486 0.684 99.620 385.082 8.831 327.963 5.789 -0.075 172.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2231.800S 2018-02-27T11:37:54.000+01:00 -100.69342 -18.81889 -18.77678 -14.02339 -14.00485 -10.04864 -9.96090 -9.95473 -9.93942 -9.93726 -9.93482 -9.93341 -9.93205 -9.92621 -9.91282 -9.90858 -9.90547 -9.90530 -9.17246 -6.99809 -6.98456 -6.98426 -1.02523 -0.94533 -0.88342 -0.84757 -0.79689 -0.75003 -0.72715 -0.71103 -0.68818 -0.66593 -0.64181 -0.60089 -0.59790 -0.55597 -0.53711 -0.53594 -0.50565 -0.48761 -0.46351 -0.44946 -0.44044 -0.43644 -0.42818 -0.42529 -0.41637 -0.40595 -0.40218 -0.39250 -0.39105 -0.38259 -0.36836 -0.36094 -0.34454 -0.34280 -0.34019 -0.33116 -0.32808 -0.32314 -0.31757 -0.31167 -0.30086 -0.28737 -0.28519 -0.26088 -0.25032 -0.24313 -0.21717 -0.18298 -0.17262 -0.06022 -0.04047 -0.03015 -0.00907 0.03085 0.06273 0.06985 0.07888 0.08634 0.08994 0.09502 0.10372 0.11460 0.12043 0.12514 0.12911 0.13347 0.14098 0.14255 0.14896 0.15566 0.15910 0.16255 0.16829 0.17214 0.18335 0.18906 0.19210 0.20240 0.21090 0.21222 0.21462 0.21926 0.23452 0.24876 0.25470 0.26218 0.27279 0.27955 0.28219 0.29291 0.29355 0.30925 0.31413 0.32681 0.33112 0.33729 0.34634 0.35644 0.35860 0.36046 0.36875 0.37380 0.37792 0.38285 0.38779 0.40296 0.40572 0.41037 0.41646 0.42185 0.43362 0.43825 0.44667 0.45823 0.46472 0.48526 0.49116 0.49522 0.50238 0.50455 0.53423 0.55813 0.58347 0.59927 0.60164 0.61861 0.62651 0.63265 0.63486 0.64509 0.67681 0.68597 0.70703 0.72546 0.72943 0.75543 0.78200 0.78668 0.79749 0.81162 0.83021 0.85323 0.85690 0.87821 0.88691 0.90092 0.91657 0.93094 0.94315 0.95390 0.97639 0.98918 0.99666 1.00846 1.02036 1.03560 1.04549 1.05354 1.07393 1.08940 1.10210 1.13132 1.15161 1.16137 1.18198 1.18229 1.21567 1.24639 1.26920 1.30496 1.32915 1.38914 1.45724 1.50752 1.54240 1.56389 1.58304 1.67932 5.88409 5.91731 5.92240 8.82454 22.28512 22.37990 22.49988 22.53130 22.55520 22.56217 22.58074 22.61324 22.64239 22.64364 22.66795 22.69474 22.77517 31.53247 31.56035 41.44189 41.51629 217.72617 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 O O 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 -0.083826 -0.414987 -0.234761 -0.081367 -0.177779 -0.344288 -0.377027 -0.389673 -0.401861 -0.332746 0.495618 -0.494954 -0.310027 -0.393762 0.180259 -0.102377 -0.206735 -0.295337 0.205518 0.189862 0.190676 0.218508 0.207047 0.220401 0.216053 0.220062 0.193452 0.241197 0.252235 0.267664 0.261675 0.221384 0.225570 0.255761 0.378566 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 Cl O O N N C C C C C C C C C C C C C -0.083826 -0.036421 -0.234761 -0.081367 -0.177779 0.051092 0.032156 0.037776 0.034254 0.101903 0.495618 0.024944 -0.048352 -0.172379 0.180259 -0.102377 0.018835 -0.039575 0.00000 1.22553214e+00 9.73055938e-01 -5.00506532e-02 2.58846014e+02 3.01577263e+00 1.65295444e+02 1.48585586e+00 6.84424277e-01 9.96197541e+01 -3.0497 0.0014 0.0016 0.0020 2.9089 6.3393 20.0514 22.3636 45.9567 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 19.8988 22.3496 45.8874 47.4595 65.3821 85.3528 111.7864 159.5076 166.5482 179.2894 224.2022 232.4962 267.3555 284.5715 306.3945 354.1634 382.9618 392.1264 438.1126 452.5955 461.9991 488.7756 518.7829 520.3801 566.5333 591.5397 629.1124 648.1799 663.1746 678.7699 753.0390 762.7290 777.5321 788.0751 834.9795 847.9359 861.3695 882.0445 937.2477 953.6061 959.6875 969.7892 1001.4895 1036.0755 1049.9995 1056.6527 1065.2553 1077.9765 1092.3264 1094.7420 1097.8472 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