Gaussian 09 GINC-KIMIK2073 CBGUSER 000259461 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 237.60089999999985 0 1 AuxInfo=1/0/N:16,17,14,15,6,7,8,9,10,11,13,12,1,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s2s4s5;s1s11;s11;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s5;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5173.inp" -scrdir="/scratch/" chk=000259461.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 000259461 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 14 14 15 15 16 16 17 13 12 6 7 10 8 9 12 12 29 30 8 18 19 9 20 21 22 23 24 25 11 26 27 13 14 15 16 28 17 31 17 32 33 1.7244 1.2231 1.4996 1.5009 1.5011 1.4913 1.496 1.4324 1.4152 1.0146 1.0082 1.5429 1.1127 1.111 1.542 1.1122 1.1122 1.1075 1.1172 1.1135 1.1145 1.5083 1.117 1.1131 1.4028 1.4038 1.3979 1.3972 1.0893 1.3971 1.09 1.3992 1.0891 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 9 12 12 29 3 3 3 8 8 18 3 3 3 9 9 20 4 4 4 6 6 22 4 4 4 7 7 24 3 3 3 11 11 26 10 10 13 2 2 4 1 1 11 11 11 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 10 10 9 12 12 29 30 30 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 11 26 27 26 27 27 13 14 14 4 5 5 11 15 15 16 28 28 17 31 31 17 32 32 16 33 33 110.6776 111.106 110.269 110.403 119.326 114.1417 115.1934 120.0771 113.6402 108.7862 107.9277 113.3765 109.3013 110.1534 107.2039 109.5181 113.3466 107.9425 109.6676 109.0263 107.2262 111.796 111.0305 106.8684 110.4023 109.7247 106.8293 112.1997 107.0203 109.2936 110.4936 109.9266 107.769 109.2562 108.4467 113.1954 109.3823 110.6624 105.775 121.5005 120.4409 118.058 122.4489 119.9021 117.5749 120.037 118.0309 121.9289 120.6393 119.7165 119.6441 119.0607 120.3218 120.6175 120.2975 119.8205 119.882 120.0142 119.8489 120.1369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 29 29 30 30 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 26 26 27 27 10 10 14 14 10 10 13 13 1 1 11 11 11 11 28 28 13 13 31 31 14 14 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 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 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 18 19 8 18 19 9 20 21 9 20 21 11 26 27 11 26 27 6 22 23 6 22 23 7 24 25 7 24 25 2 5 2 5 2 4 2 4 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 13 14 13 14 13 14 1 15 1 15 16 28 16 28 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 -59.7719 -178.2616 63.1502 177.3681 58.8784 -59.7097 58.7049 -64.1102 177.2821 -177.9503 59.2346 -59.3731 -72.7086 168.1411 51.0941 164.1963 45.046 -72.001 -55.7293 -179.5083 64.3424 79.4623 -44.3167 -160.4659 54.4403 -66.9171 176.6396 -83.2364 155.4062 38.9629 -147.3484 35.7868 -13.7203 169.4149 -13.6646 163.2835 -155.3431 21.605 58.412 -177.4561 -59.9715 176.0337 -59.8345 57.6501 -66.4269 57.705 175.1895 -55.9003 63.4423 -177.7389 69.0731 -171.5843 -52.7655 -173.8029 -54.4603 64.3585 -74.2899 105.9751 44.2787 -135.4563 160.4259 -19.3091 -0.8026 179.8591 178.9385 -0.3998 179.901 0.0009 0.157 -179.7431 -179.0397 0.9514 0.3112 -179.6976 0.167 -179.8543 -179.9328 0.0459 0.0248 179.9511 -179.9663 -0.0401 -0.2601 179.8138 179.7612 -0.1649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8595 LenP2D= 27932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.43D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00418 0.00487 0.00646 0.00740 0.00971 0.01222 0.01468 0.01490 0.01540 0.01611 0.02057 0.02085 0.02092 0.02103 0.02110 0.02116 0.02119 0.02123 0.02620 0.03908 0.04413 0.04649 0.05071 0.05336 0.05612 0.05663 0.06030 0.06243 0.06449 0.07777 0.08601 0.08740 0.08860 0.08927 0.09098 0.09947 0.10039 0.12480 0.13249 0.15164 0.15252 0.15931 0.15989 0.16001 0.16002 0.16033 0.16364 0.18960 0.20301 0.21585 0.22003 0.22529 0.22752 0.24347 0.24962 0.25032 0.25368 0.26527 0.27114 0.27463 0.29506 0.30011 0.31162 0.31833 0.31849 0.31936 0.32062 0.32140 0.32245 0.32315 0.32361 0.32413 0.32470 0.32610 0.32885 0.33690 0.34830 0.34901 0.34922 0.35009 0.36547 0.41635 0.41904 0.42015 0.45013 0.45311 0.45729 0.45859 0.46087 0.49161 0.53705 0.89257 RFO step: Lambda=-1.71233627D-07. 1 2 0.00065686 0.00000038 0.00000199 0.00000198 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 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 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 3.45514 2.40657 2.79209 2.80379 2.80326 2.78192 2.79062 2.64152 2.64241 1.92098 1.91933 2.92094 2.08855 2.12009 2.90676 2.11556 2.08900 2.08413 2.09777 2.09634 2.08175 2.87430 2.08976 2.11572 2.67580 2.68171 2.66113 2.66968 2.07302 2.67211 2.06736 2.66983 2.06935 2.06959 1.94306 1.97748 1.97177 1.99265 2.21309 2.07540 2.01320 2.17913 2.07773 1.92968 1.90190 1.94521 1.90179 1.89830 1.88602 1.92114 1.95175 1.89413 1.90356 1.90318 1.88925 1.92937 1.93571 1.92205 1.88458 1.89635 1.89470 1.93093 1.90913 1.87705 1.89909 1.94106 1.90628 1.95994 1.86861 1.95348 1.90846 1.89911 1.87167 2.13952 2.10499 2.03867 2.13589 2.10259 2.04468 2.09290 2.04885 2.14122 2.12597 2.06410 2.09310 2.07864 2.09522 2.10930 2.08915 2.09571 2.09832 2.09263 2.08597 2.10456 -1.01579 -3.10555 1.09783 3.02225 0.93249 -1.14732 1.02380 -1.09502 3.10536 -3.01119 1.15317 -0.92963 -1.24958 2.93875 0.89252 2.80330 0.70845 -1.33778 -0.92100 -3.01081 1.17467 2.29058 0.20076 -1.89694 0.93438 -1.15739 3.05741 -2.27122 1.92019 -0.14819 -3.07138 0.06275 0.14316 -3.00590 0.01470 -3.11957 -2.95110 0.19781 0.94269 3.06301 -1.16833 3.03251 -1.13035 0.92149 -1.19853 0.92179 2.97363 -0.95972 1.13806 -3.04460 1.18761 -2.99779 -0.89726 -3.03575 -0.93797 1.16255 -1.28495 1.85927 0.78661 -2.35236 2.82575 -0.31322 -0.03269 3.13140 3.10637 -0.01272 -3.13207 0.01436 0.01200 -3.12475 -3.11553 0.01820 0.00410 3.13783 -0.00281 -3.14156 3.13386 -0.00489 0.00572 3.14039 -3.12794 0.00673 -0.00634 -3.14093 3.13241 -0.00219 0.00007 -0.00020 0.00006 0.00002 0.00003 -0.00001 0.00000 0.00006 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00002 -0.00005 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00007 -0.00002 -0.00003 0.00005 -0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00001 0.00008 0.00012 0.00015 0.00017 -0.00006 0.00006 -0.00010 -0.00003 -0.00002 -0.00009 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00003 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-0.00013 -0.00012 0.00002 -0.00004 -0.00002 0.00012 -0.00012 -0.00009 -0.00022 -0.00019 -0.00021 -0.00017 -0.00007 -0.00002 -0.00010 -0.00006 0.00004 0.00001 0.00007 0.00004 0.00005 0.00003 0.00001 -0.00001 -0.00004 -0.00006 -0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00003 0.00001 0.00005 0.00014 -0.00022 0.00020 0.00019 0.00014 -0.00013 0.00006 0.00012 0.00006 0.00000 -0.00002 -0.00010 0.00003 -0.00004 -0.00012 -0.00002 0.00002 0.00004 0.00002 0.00001 0.00012 -0.00014 0.00004 -0.00009 -0.00011 0.00006 -0.00003 -0.00002 -0.00003 0.00003 -0.00004 -0.00003 0.00001 -0.00001 -0.00019 -0.00023 -0.00044 0.00010 -0.00024 0.00010 0.00014 0.00004 -0.00016 -0.00021 0.00001 0.00016 -0.00010 0.00016 -0.00001 -0.00013 -0.00012 0.00003 0.00016 0.00001 0.00005 -0.00001 -0.00004 0.00009 0.00003 -0.00009 0.00002 0.00028 0.00032 -0.00001 -0.00017 -0.00031 -0.00009 -0.00027 -0.00014 -0.00010 0.00019 0.00027 0.00006 0.00003 0.00003 -0.00006 0.00009 -0.00013 0.00005 -0.00008 -0.00009 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0.00000 0.00012 -0.00016 0.00004 -0.00008 -0.00013 0.00009 -0.00005 -0.00002 -0.00003 0.00005 -0.00005 -0.00003 0.00001 -0.00001 -0.00031 -0.00028 -0.00066 0.00010 -0.00019 0.00008 0.00029 -0.00011 -0.00009 -0.00018 -0.00004 0.00013 0.00000 0.00012 -0.00003 -0.00008 -0.00019 -0.00007 0.00016 0.00010 0.00008 0.00001 -0.00007 0.00001 0.00001 0.00000 0.00004 0.00027 0.00026 -0.00012 -0.00002 -0.00033 -0.00005 -0.00022 -0.00021 -0.00009 0.00012 0.00031 0.00010 0.00008 0.00005 -0.00013 -0.00003 -0.00006 0.00009 -0.00010 -0.00017 0.00027 -0.00006 0.00012 -0.00006 -0.00017 0.00014 0.00003 0.00011 -0.00006 -0.00005 -0.00002 0.00010 -0.00008 -0.00075 -0.00062 -0.00064 0.00066 0.00079 0.00078 0.00032 0.00030 0.00035 -0.00089 -0.00091 -0.00085 -0.00078 -0.00066 -0.00060 0.00047 0.00060 0.00066 0.00030 0.00032 0.00031 0.00047 0.00049 0.00048 -0.00064 -0.00094 -0.00096 -0.00080 -0.00111 -0.00112 0.00066 0.00086 0.00084 0.00103 0.00074 0.00055 0.00020 0.00001 0.00049 0.00042 0.00047 0.00033 0.00026 0.00031 0.00036 0.00029 0.00034 0.00029 0.00075 0.00047 0.00011 0.00057 0.00029 0.00036 0.00083 0.00054 -0.00026 -0.00037 -0.00058 -0.00070 -0.00022 -0.00034 0.00006 -0.00016 0.00017 -0.00004 -0.00001 0.00018 -0.00012 0.00007 -0.00010 -0.00007 0.00011 0.00014 0.00021 0.00013 0.00002 -0.00006 -0.00002 -0.00003 -0.00005 -0.00006 -0.00013 -0.00013 -0.00006 -0.00005 3.45556 2.40636 2.79237 2.80410 2.80354 2.78196 2.79062 2.64170 2.64238 1.92095 1.91929 2.92075 2.08857 2.12004 2.90661 2.11552 2.08903 2.08417 2.09773 2.09633 2.08187 2.87413 2.08981 2.11564 2.67567 2.68180 2.66108 2.66966 2.07299 2.67216 2.06730 2.66979 2.06936 2.06958 1.94274 1.97720 1.97111 1.99275 2.21290 2.07549 2.01349 2.17902 2.07764 1.92950 1.90185 1.94534 1.90179 1.89842 1.88598 1.92106 1.95157 1.89406 1.90372 1.90329 1.88934 1.92938 1.93564 1.92206 1.88459 1.89635 1.89475 1.93119 1.90938 1.87693 1.89907 1.94073 1.90623 1.95972 1.86840 1.95340 1.90857 1.89942 1.87176 2.13960 2.10505 2.03854 2.13587 2.10252 2.04477 2.09280 2.04868 2.14150 2.12591 2.06423 2.09304 2.07847 2.09536 2.10933 2.08926 2.09565 2.09827 2.09261 2.08607 2.10448 -1.01654 -3.10617 1.09720 3.02291 0.93328 -1.14654 1.02412 -1.09472 3.10571 -3.01208 1.15227 -0.93048 -1.25036 2.93809 0.89193 2.80378 0.70904 -1.33712 -0.92070 -3.01049 1.17498 2.29104 0.20125 -1.89646 0.93374 -1.15834 3.05646 -2.27203 1.91908 -0.14931 -3.07071 0.06361 0.14400 -3.00487 0.01544 -3.11902 -2.95091 0.19782 0.94317 3.06343 -1.16786 3.03284 -1.13009 0.92180 -1.19817 0.92208 2.97398 -0.95944 1.13882 -3.04413 1.18772 -2.99721 -0.89697 -3.03539 -0.93714 1.16310 -1.28520 1.85890 0.78603 -2.35305 2.82553 -0.31356 -0.03263 3.13125 3.10655 -0.01276 -3.13208 0.01454 0.01188 -3.12468 -3.11562 0.01813 0.00422 3.13798 -0.00260 -3.14143 3.13388 -0.00495 0.00570 3.14036 -3.12799 0.00667 -0.00647 -3.14106 3.13235 -0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000023 0.003109 0.000657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.561934e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 14 14 15 15 16 16 17 13 12 6 7 10 8 9 12 12 29 30 8 18 19 9 20 21 22 23 24 25 11 26 27 13 14 15 16 28 17 31 17 32 33 1.8284 1.2735 1.4775 1.4837 1.4834 1.4721 1.4767 1.3978 1.3983 1.0165 1.0157 1.5457 1.1052 1.1219 1.5382 1.1195 1.1055 1.1029 1.1101 1.1093 1.1016 1.521 1.1059 1.1196 1.416 1.4191 1.4082 1.4127 1.097 1.414 1.094 1.4128 1.0951 1.0952 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 7 8 8 9 12 12 29 3 3 3 8 8 18 3 3 3 9 9 20 4 4 4 6 6 22 4 4 4 7 7 24 3 3 3 11 11 26 10 10 13 2 2 4 1 1 11 11 11 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 10 10 9 12 12 29 30 30 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 11 26 27 26 27 27 13 14 14 4 5 5 11 15 15 16 28 28 17 31 31 17 32 32 16 33 33 111.3289 113.3012 112.9739 114.1702 126.8009 118.9117 115.3481 124.8549 119.0453 110.5623 108.9706 111.4524 108.9646 108.7648 108.0607 110.0734 111.8271 108.5259 109.066 109.0444 108.2463 110.5445 110.9082 110.1256 107.9782 108.6529 108.5586 110.6339 109.3848 107.547 108.8097 111.2144 109.2218 112.2961 107.0633 111.9263 109.3465 108.8109 107.2385 122.5855 120.6072 116.8072 122.3776 120.4694 117.1516 119.9146 117.3905 122.683 121.8093 118.2645 119.9256 119.0974 120.0473 120.8537 119.6995 120.0755 120.2248 119.8988 119.5175 120.5825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 29 29 30 30 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 26 26 27 27 10 10 14 14 10 10 13 13 1 1 11 11 11 11 28 28 13 13 31 31 14 14 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 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 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 18 19 8 18 19 9 20 21 9 20 21 11 26 27 11 26 27 6 22 23 6 22 23 7 24 25 7 24 25 2 5 2 5 2 4 2 4 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 13 14 13 14 13 14 1 15 1 15 16 28 16 28 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 -58.2003 -177.9349 62.901 173.1622 53.4275 -65.7365 58.6594 -62.7401 177.924 -172.5287 66.0719 -53.264 -71.5957 168.378 51.1379 160.6174 40.5911 -76.649 -52.7695 -172.5069 67.3037 131.2403 11.5029 -108.6866 53.5358 -66.3138 175.1769 -130.1316 110.0189 -8.4904 -175.9769 3.5951 8.2025 -172.2255 0.8424 -178.7382 -169.0857 11.3337 54.012 175.4978 -66.9406 173.7502 -64.764 52.7976 -68.6708 52.8149 170.3765 -54.988 65.2061 -174.4427 68.0453 -171.7606 -51.4094 -173.9358 -53.7417 66.6095 -73.622 106.5285 45.0694 -134.7802 161.9035 -17.9461 -1.8728 179.4162 177.9822 -0.7289 -179.4545 0.8229 0.6875 -179.035 -178.5065 1.043 0.2352 179.7847 -0.161 -179.9982 179.557 -0.2801 0.3278 179.9312 -179.2179 0.3854 -0.3631 -179.9622 179.4738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.60089999999985 AuxInfo=1/0/N:16,17,14,15,6,7,8,9,10,11,13,12,1,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s2s4s5;s1s11;s11;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s5;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.415107 0.000000 3.317445 4.369779 0.000000 5.799751 2.329762 2.920224 0.000000 7.897680 2.285773 4.690297 2.435467 0.000000 4.509101 4.097857 1.499573 2.512639 3.695219 0.000000 4.107016 3.383691 1.500865 2.521665 4.403777 2.467948 0.000000 5.256888 3.600364 2.473792 1.491290 2.925527 1.542947 2.902254 0.000000 4.944154 2.735694 2.485297 1.495983 3.753768 2.905535 1.541971 2.453043 0.000000 3.061167 5.419469 1.501128 4.329996 5.797641 2.474529 2.463124 3.823405 3.823279 0.000000 2.713550 6.674948 2.453940 5.253702 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2.804150 4.110066 4.431903 3.214124 4.748441 5.075684 5.591961 5.875511 6.102500 2.444698 3.090757 4.063978 4.160616 1.796651 0.000000 4.392872 3.496815 2.757165 2.121044 4.280731 3.333147 2.167260 2.785837 1.109333 4.085177 4.962395 3.134173 5.124120 6.096722 6.309001 7.132362 7.221829 4.128797 4.043188 3.088068 2.447210 3.804803 2.658300 0.000000 5.724063 2.285711 3.439295 2.091699 3.888563 3.875148 2.192241 3.396233 1.101612 4.651991 5.883695 2.496338 6.353998 6.922438 7.654757 8.140423 8.460689 4.914013 4.117535 2.473908 2.563818 4.209083 3.791262 1.802452 0.000000 2.837427 6.527834 2.094318 4.786201 7.036263 3.390108 2.547202 4.578592 3.974118 1.105854 2.156578 6.052178 2.788540 3.344754 4.152364 4.548460 4.870191 3.711182 3.721879 2.930579 2.256863 5.477851 4.794016 4.160966 4.657256 0.000000 4.234011 6.405585 2.166650 4.621518 6.517899 2.707662 2.905659 4.186895 4.311557 1.119590 2.159896 5.775077 3.456047 2.633582 4.625363 4.038426 4.852920 2.930262 2.582445 2.809039 3.233977 4.804942 4.700157 4.807982 5.036751 1.791709 0.000000 4.980476 7.996695 3.645472 5.938398 7.464192 3.490089 4.886366 4.958722 6.027688 2.734625 2.166011 7.094151 3.407976 1.096995 3.914563 2.178414 3.437861 2.899642 3.454277 4.937407 5.338018 5.243798 5.289040 6.360604 6.932805 3.617253 2.361517 0.000000 8.979081 2.485762 6.016008 3.283825 1.016538 5.154060 5.597987 3.934170 4.520443 7.344831 8.228918 2.050776 8.943293 8.669305 9.942917 9.695521 10.287183 5.867851 5.021727 5.498371 6.536645 3.486033 4.527325 5.082218 4.473536 7.936332 7.398062 8.385248 0.000000 7.889730 3.253326 5.033556 2.656255 1.015664 3.955329 5.033960 2.646205 4.109951 6.349267 6.988338 2.147122 7.653926 7.326302 8.521357 8.225261 8.780245 4.453738 4.011958 5.131810 6.048504 1.948996 3.144140 4.527051 4.492977 7.087459 6.484694 7.119733 1.751412 0.000000 2.877860 9.842279 5.276846 7.618444 9.583084 5.891571 6.466247 6.691970 7.192155 4.749151 3.460630 8.998495 2.173170 3.911457 1.093998 3.444009 2.186998 5.277655 6.741381 7.280579 6.321378 7.377304 6.136342 6.705367 8.175008 4.871892 5.584927 5.008362 10.595726 9.177207 0.000000 5.725481 10.050698 5.568065 7.819966 9.231160 5.372511 6.980113 6.596979 7.966146 4.732421 3.461119 9.023244 3.898101 2.178419 3.441012 1.095055 2.180089 4.438651 5.611194 7.251730 7.335713 6.779001 6.593709 8.045948 8.977765 5.472638 4.713980 2.508780 10.184214 8.686666 4.353721 0.000000 4.947361 10.841958 6.190494 8.519147 10.164747 6.338354 7.599490 7.323552 8.437433 5.476860 3.955947 9.838374 3.424755 3.440570 2.173668 2.184012 1.095182 5.427044 6.951997 8.185778 7.720226 7.709946 6.949282 8.184267 9.488691 5.944681 5.927175 4.349419 11.169436 9.604738 2.514702 2.521263 0.000000 0.8906112 0.1951809 0.1761088 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= 204 204 205 205 205 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8488 LenP2D= 27520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.12D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1165.06259426014 -1165.04087414173 0.021720118407 -1165.29457794016 -0.253703798427 -1165.22104818843 0.073529751727 -1165.37353497007 -0.152486781636 -1165.39446571451 -0.020930744436 -1165.39519012933 -0.000724414822 -1165.39529454900 -0.000104419675 -1165.39530684223 -0.000012293224 -1165.39544729235 -0.000140450125 -1165.39544742012 -0.000000127767 -1165.39544772042 -0.000000300299 -1165.39544782039 -0.000000099969 -1165.39544784512 -0.000000024733 -1165.39544784616 -0.000000001045 -1165.39544784628 -0.000000000114 -1165.39544784623 0.000000000045 -1165.39544784622 0.000000000009 -1165.39544785 18 1.161072094343e+03 -5.388372325862e+03 1.736049519354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.13020010e-01 1.42387572e+00 -3.37506488e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011303562 -0.042717668 -0.014665938 -0.029467464 -0.041703344 0.039109854 -0.006737170 0.001672843 0.016831933 0.002534323 0.007333931 0.016104313 0.004509024 -0.006432147 -0.007354236 0.008740751 -0.004319890 -0.010786393 0.004795309 -0.003168306 -0.008382404 -0.001102694 0.000846298 -0.011971885 -0.008577104 -0.008027593 -0.006533770 -0.001126192 -0.008420665 -0.004609817 -0.006151493 -0.001063965 0.010049976 0.020607363 0.034332230 -0.036343960 0.008581855 0.024835931 0.006974781 -0.000776106 0.002368990 0.002527742 0.004434652 -0.002318656 -0.005377769 0.004168195 0.011719004 0.003150744 0.007993799 0.005135975 -0.002958964 -0.003687146 -0.002332971 0.000458855 -0.002950990 -0.000946641 0.004642184 -0.000840800 0.003356813 0.001644337 -0.000922122 0.003372044 -0.001039541 0.000341952 -0.002615478 0.001702576 -0.000506980 0.002400986 0.006895320 0.000590400 0.002453849 0.005048982 0.004985071 0.007022282 -0.001374403 -0.003229959 0.004899436 -0.004101544 -0.001889773 0.003696001 0.000133136 -0.003232207 0.000915388 0.003573017 -0.002504992 -0.002467487 0.007663288 0.006410756 0.006856646 -0.008711044 0.001227178 -0.002154654 -0.001791711 0.001435698 0.004020499 0.001197243 0.003650428 0.001450323 -0.001704901 0.042717668 0.011265384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.41089881994 -1165.41093219482 -0.000033374879 -1165.41093183386 0.000000360961 -1165.41093240350 -0.000000569639 -1165.41093243001 -0.000000026515 -1165.41093243885 -0.000000008832 -1165.41093243944 -0.000000000592 -1165.41093243949 -0.000000000058 -1165.41093243951 -0.000000000013 -1165.41093244 9 1.160629581780e+03 -5.338804869733e+03 1.711450102772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.702455 -18.708888 -14.017985 -14.007492 -13.997106 -10.013035 -9.970980 -9.941961 -9.934974 -9.933612 -9.928215 -9.924936 -9.923811 -9.922657 -9.921485 -9.920668 -9.920432 -9.181457 -7.007146 -6.993690 -6.993031 -0.940242 -0.866588 -0.834823 -0.812618 -0.806195 -0.762280 -0.713123 -0.702280 -0.676044 -0.658395 -0.609341 -0.592351 -0.559970 -0.552213 -0.532552 -0.508041 -0.491403 -0.470056 -0.457337 -0.438708 -0.429806 -0.425061 -0.417122 -0.412484 -0.401528 -0.393974 -0.388394 -0.373606 -0.360082 -0.350906 -0.342901 -0.340779 -0.334338 -0.323555 -0.319386 -0.317962 -0.312216 -0.300456 -0.291932 -0.267573 -0.240331 -0.224370 -0.214313 -0.195731 -0.191710 -0.170690 -0.055133 -0.052506 -0.015889 0.020677 0.047227 0.068210 0.082922 0.086043 0.098721 0.102033 0.105717 0.116510 0.118506 0.122007 0.124882 0.130748 0.136367 0.143472 0.147694 0.156509 0.163407 0.164967 0.172781 0.182516 0.186717 0.191534 0.202557 0.208137 0.213254 0.217313 0.227526 0.234190 0.246702 0.249288 0.265415 0.271311 0.273687 0.290779 0.302790 0.308939 0.321751 0.326320 0.328131 0.334812 0.343326 0.350916 0.354750 0.358657 0.360951 0.370400 0.377354 0.385803 0.389199 0.396292 0.400876 0.408511 0.421710 0.423428 0.445925 0.452662 0.455049 0.471591 0.478947 0.491886 0.494395 0.506456 0.521922 0.525596 0.536626 0.557608 0.578606 0.595622 0.597166 0.613328 0.636522 0.653906 0.674201 0.682325 0.715716 0.725393 0.735943 0.758200 0.783735 0.798751 0.805445 0.829544 0.840199 0.862094 0.862839 0.881934 0.899969 0.913712 0.919061 0.931142 0.950068 0.958954 0.970229 0.983755 0.990012 1.006383 1.018875 1.033352 1.043267 1.085743 1.114044 1.131372 1.135031 1.156976 1.161807 1.176522 1.187248 1.189615 1.213427 1.264528 1.282666 1.348139 1.369427 1.447855 1.470893 1.512317 1.549896 1.682596 5.886488 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0.40430 -0.10519 0.98848 0.16761 -0.73706 1.71267 -2.81626 -0.81689 1.15016 0.64501 -0.16671 -0.46529 0.39253 0.16664 -0.70598 0.49031 -0.17085 0.16938 -0.11593 -0.17534 -0.16499 -0.01138 0.04397 -0.20218 0.09497 -0.83761 -0.41530 -0.28733 -0.17234 0.02679 0.64563 -0.08892 -0.07743 0.21039 -0.30193 -0.70318 0.83202 0.91594 -0.87852 -1.47847 1.40417 -0.15860 0.96023 -0.00626 0.71215 -1.03450 2.34140 1.11796 1.39789 0.19313 0.39090 2.01218 -1.28147 0.08419 0.49122 -0.00512 0.00038 0.06537 0.02204 -0.13364 -0.09242 0.01241 0.05505 -0.08560 -0.07000 0.00304 0.01474 0.00046 0.00653 0.08083 -0.02257 -0.02969 -0.00019 -0.00192 0.01262 -0.00169 -0.02998 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74383 1.22402 0.97474 1.00989 1.08925 0.92690 1.80123 1.78640 1.79987 0.22746 0.22873 0.22777 0.90344 0.71350 0.88406 0.93083 0.66669 0.91788 1.13250 0.85925 0.96857 0.85572 1.16252 1.13704 1.08718 0.35989 0.35373 0.40771 1.15939 0.83090 0.83111 0.74264 0.91491 0.92052 1.17719 0.09111 0.03698 0.36888 1.15913 0.83123 0.81647 0.66066 0.93895 0.95055 1.20684 0.06370 0.08615 0.42630 1.15908 0.83138 0.81970 0.72426 0.99222 0.98000 1.17959 0.24480 0.21240 0.51359 1.17432 0.81418 0.73163 0.62771 0.90584 0.82029 0.90967 0.09791 0.09051 0.15467 1.17433 0.81420 0.73314 0.62256 0.84650 0.88337 0.90451 0.07064 0.14326 0.15510 1.17430 0.81420 0.73170 0.64006 0.84285 0.87376 0.92410 0.07550 0.12462 0.18758 1.17428 0.81420 0.73102 0.64164 0.93359 0.78975 0.92369 0.11454 0.08759 0.16779 1.17430 0.81412 0.72786 0.69600 0.81722 0.95402 0.87625 0.03322 0.22766 0.17885 1.17439 0.81390 0.75725 0.36353 0.86487 0.87405 0.84470 -0.03585 -0.10023 -0.14213 1.17451 0.81454 0.79276 0.12582 0.85664 0.84659 0.78519 0.12045 0.05737 0.15483 1.17451 0.81379 0.74407 0.73998 0.88887 0.76371 0.87465 0.12735 0.05628 0.12463 1.17441 0.81404 0.75424 0.54596 0.86952 0.87143 0.86691 0.14549 0.12741 0.23789 1.17438 0.81407 0.75433 0.51858 0.85795 0.88363 0.87363 0.08429 0.07964 0.18852 1.17440 0.81415 0.75453 0.52030 0.86092 0.89454 0.85239 0.09378 0.18021 0.09591 1.17442 0.81416 0.75626 0.53493 0.87751 0.87078 0.85345 0.17732 0.06522 0.10302 0.51482 0.25643 0.50901 0.30864 0.51008 0.29692 0.51467 0.27020 0.51798 0.29740 0.51089 0.26149 0.51210 0.26914 0.50490 0.23564 0.51108 0.25830 0.51183 0.28950 0.51521 0.24355 0.48867 0.17127 0.49569 0.19987 0.51148 0.23347 0.51520 0.25258 0.51481 0.24979 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 Cl O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.056504 -0.324095 -0.073623 -0.139987 -0.657032 -0.326732 -0.347606 -0.388660 -0.378086 -0.499514 0.585514 0.271305 -0.307831 -0.407304 -0.229034 -0.241147 -0.227066 0.228744 0.182353 0.192999 0.215132 0.184619 0.227622 0.218768 0.259465 0.230613 0.198671 0.241240 0.340061 0.304443 0.255050 0.232222 0.235402 0.00000 1.37278986e+00 1.78142033e+00 1.27736056e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4893 4.5279 0.0325 5.7165 -122.0442 -99.9977 -105.3033 -8.9110 3.4739 -2.8420 -12.9292 9.1174 3.8118 -8.9110 3.4739 -2.8420 128.8428 56.1425 22.9302 -28.9023 128.3900 -41.4824 -5.3557 16.3916 8.4600 14.0244 -6607.7702 -1109.1309 -542.3501 -332.4224 -22.7312 25.6363 -74.7033 -15.1686 -55.7639 -1101.2597 -1117.9286 -274.6664 -63.0029 50.7444 7.7106 0 -1165.4109324 5.289E-9 4.761E-5 -9.6125108,6.7785367,2.833974,-6.6251133,2.5827862,-2.1129671 C01 [X(C12H16Cl1N3O1)] 1.3727899 1.7814203 0.0127736 @ -0.000019700 -0.000056463 -0.000020304 0.000118144 0.000142721 -0.000040570 0.000024832 -0.000005683 -0.000144043 0.000051728 -0.000068049 -0.000005660 -0.000042923 -0.000020607 -0.000004116 -0.000055055 0.000050760 0.000042323 -0.000056810 -0.000063261 0.000060071 -0.000005819 -0.000022836 0.000026130 0.000069079 0.000087139 -0.000030755 0.000073355 0.000041701 0.000101904 -0.000055022 -0.000096887 -0.000068268 -0.000113102 -0.000108020 0.000050289 0.000043166 0.000157467 0.000098927 -0.000009209 0.000053514 0.000011234 -0.000010834 -0.000074129 -0.000050699 -0.000006026 -0.000026729 -0.000024634 -0.000001472 0.000024601 0.000002158 -0.000003540 0.000009488 -0.000008960 0.000010988 0.000011792 -0.000018385 0.000023521 0.000009876 0.000002532 0.000014533 -0.000006947 0.000009522 0.000000819 0.000002555 -0.000006924 0.000002413 -0.000007941 0.000004261 0.000003374 -0.000032068 0.000014837 -0.000009290 -0.000027330 0.000040580 -0.000016066 -0.000011214 -0.000000428 -0.000010265 -0.000008643 -0.000017110 0.000016365 0.000014084 -0.000015492 0.000004633 0.000014131 -0.000007731 -0.000029346 -0.000017856 0.000001152 -0.000004632 0.000013291 0.000009884 -0.000000767 0.000008989 -0.000010852 -0.000007072 0.000012554 -0.000000872 237.60089999999985 AuxInfo=1/0/N:16,17,14,15,6,7,8,9,10,11,13,12,1,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s2s4s5;s1s11;s11;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s5;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000259461 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.60089999999985 0 1 AuxInfo=1/0/N:16,17,14,15,6,7,8,9,10,11,13,12,1,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s2s4s5;s1s11;s11;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s5;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5863.inp" -scrdir="/scratch/" chk=000259461-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 000259461 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000306 0.000101 0.089725 0.030034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.031509e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1301.3142455732 210 484 210 67 67 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 33 33 33 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 0 237.60089999999985 AuxInfo=1/0/N:16,17,14,15,6,7,8,9,10,11,13,12,1,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s2s4s5;s1s11;s11;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s5;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.694791 0.000000 3.431742 4.932916 0.000000 5.743612 2.341425 2.869797 0.000000 8.015389 2.320134 5.065748 2.386032 0.000000 4.597349 4.680174 1.477511 2.480608 4.177869 0.000000 4.151101 3.990366 1.483703 2.479457 4.769045 2.445220 0.000000 5.304175 3.721146 2.485248 1.472129 2.919527 1.545695 2.906970 0.000000 4.899104 2.807232 2.476700 1.476733 3.737401 2.900127 1.538194 2.475509 0.000000 3.161869 6.246936 1.483423 4.299526 6.410859 2.473370 2.473871 3.829299 3.817976 0.000000 2.816062 7.407376 2.495211 5.247655 7.243492 3.100284 3.800106 4.419339 4.928311 1.521012 0.000000 7.108666 1.273503 4.213293 1.397832 1.398306 3.690130 3.619510 2.566414 2.476009 5.590718 6.596081 0.000000 1.828381 8.042085 3.238168 5.855405 7.938874 4.009933 4.447978 5.041740 5.384801 2.576480 1.415973 7.249941 0.000000 4.115296 8.177460 3.493563 5.996010 7.699677 3.579343 4.853285 4.968808 5.952791 2.554462 1.419097 7.261591 2.414799 0.000000 2.773999 9.247434 4.522967 6.989563 8.927314 5.053625 5.807957 6.009473 6.647990 3.880517 2.478204 8.370960 1.408210 2.817607 0.000000 4.630544 9.368846 4.711007 7.110251 8.713755 4.713996 6.128615 5.947614 7.122838 3.864066 2.474488 8.382637 2.803082 1.412733 2.446856 0.000000 4.098566 9.852597 5.129299 7.548703 9.279384 5.345528 6.529952 6.407977 7.422445 4.381687 2.860790 8.883383 2.432931 2.443279 1.414017 1.412811 0.000000 4.542715 5.678862 2.113345 3.423583 4.880570 1.105211 3.396652 2.172790 3.887060 2.669356 2.714726 4.601609 3.587643 2.889190 4.395680 3.836918 4.494109 0.000000 5.458230 4.643333 2.157357 2.799182 4.139715 1.121904 2.752876 2.182549 3.340555 2.810878 3.631021 3.733421 4.770249 3.869635 5.820779 5.098625 5.953943 1.802495 0.000000 5.067524 3.897617 2.165598 2.795211 4.765145 2.757655 1.119503 3.343070 2.178152 2.817645 4.282654 3.655636 5.168791 5.138691 6.527051 6.503971 7.099420 3.767521 2.590987 0.000000 3.717432 4.690507 2.113213 3.424460 5.743336 3.391789 1.105453 3.893895 2.167431 2.660558 3.951587 4.508621 4.377309 5.174694 5.772598 6.406873 6.656743 4.211893 3.759094 1.802853 0.000000 6.274729 3.972804 3.419339 2.131271 2.512889 2.158204 3.876735 1.102876 3.425144 4.622083 5.100502 2.713082 5.811542 5.389853 6.652490 6.282494 6.859181 2.509835 2.435342 4.111788 4.917020 0.000000 4.884650 4.317850 2.781191 2.126981 3.533299 2.172339 3.362413 1.110090 2.804150 4.110066 4.431904 3.214123 4.748442 5.075685 5.591961 5.875512 6.102500 2.444699 3.090758 4.063978 4.160616 1.796651 0.000000 4.392872 3.496815 2.757165 2.121044 4.280730 3.333146 2.167260 2.785836 1.109333 4.085177 4.962395 3.134172 5.124120 6.096722 6.309000 7.132363 7.221829 4.128796 4.043188 3.088068 2.447211 3.804802 2.658299 0.000000 5.724064 2.285711 3.439295 2.091699 3.888563 3.875148 2.192241 3.396234 1.101612 4.651991 5.883696 2.496337 6.353998 6.922438 7.654757 8.140424 8.460689 4.914013 4.117535 2.473908 2.563819 4.209083 3.791262 1.802453 0.000000 2.837428 6.527834 2.094318 4.786201 7.036263 3.390108 2.547201 4.578592 3.974119 1.105855 2.156579 6.052178 2.788541 3.344755 4.152365 4.548461 4.870191 3.711183 3.721879 2.930578 2.256862 5.477851 4.794017 4.160966 4.657256 0.000000 4.234011 6.405584 2.166650 4.621517 6.517899 2.707662 2.905659 4.186895 4.311558 1.119589 2.159896 5.775076 3.456047 2.633582 4.625362 4.038426 4.852919 2.930262 2.582445 2.809038 3.233976 4.804942 4.700157 4.807982 5.036751 1.791709 0.000000 4.980476 7.996695 3.645472 5.938398 7.464192 3.490089 4.886366 4.958722 6.027689 2.734624 2.166011 7.094151 3.407976 1.096996 3.914562 2.178414 3.437861 2.899642 3.454278 4.937407 5.338018 5.243797 5.289041 6.360603 6.932805 3.617254 2.361517 0.000000 8.979081 2.485762 6.016008 3.283825 1.016537 5.154060 5.597987 3.934170 4.520443 7.344830 8.228919 2.050776 8.943293 8.669305 9.942917 9.695521 10.287183 5.867850 5.021727 5.498371 6.536645 3.486033 4.527324 5.082218 4.473536 7.936332 7.398062 8.385248 0.000000 7.889730 3.253326 5.033555 2.656255 1.015664 3.955329 5.033960 2.646205 4.109951 6.349267 6.988339 2.147122 7.653925 7.326302 8.521357 8.225262 8.780245 4.453738 4.011957 5.131810 6.048504 1.948997 3.144140 4.527050 4.492977 7.087459 6.484693 7.119732 1.751412 0.000000 2.877860 9.842280 5.276846 7.618445 9.583084 5.891572 6.466247 6.691970 7.192156 4.749151 3.460630 8.998495 2.173170 3.911457 1.093998 3.444009 2.186997 5.277655 6.741382 7.280579 6.321378 7.377304 6.136343 6.705367 8.175008 4.871893 5.584927 5.008362 10.595726 9.177207 0.000000 5.725480 10.050698 5.568065 7.819966 9.231160 5.372511 6.980113 6.596979 7.966146 4.732421 3.461118 9.023243 3.898101 2.178418 3.441012 1.095054 2.180089 4.438651 5.611194 7.251730 7.335712 6.779000 6.593709 8.045947 8.977765 5.472639 4.713980 2.508779 10.184213 8.686666 4.353721 0.000000 4.947361 10.841958 6.190494 8.519147 10.164746 6.338355 7.599490 7.323552 8.437433 5.476860 3.955947 9.838373 3.424755 3.440569 2.173668 2.184012 1.095182 5.427045 6.951997 8.185778 7.720226 7.709946 6.949282 8.184266 9.488691 5.944681 5.927175 4.349418 11.169435 9.604738 2.514702 2.521263 0.000000 C12H16ClN3O 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 0 237.60089999999985 AuxInfo=1/0/N:16,17,14,15,6,7,8,9,10,11,13,12,1,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s2s4s5;s1s11;s11;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s5;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8906112 0.1951809 0.1761088 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= 9591 NPrTT= 47990 LenC2= 8488 LenP2D= 27520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.12D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1165.08747609083 -1164.32490592769 0.762570163146 -1165.01217514729 -0.687269219600 -1165.38376027930 -0.371585132017 -1165.39691269883 -0.013152419531 -1165.40769654811 -0.010783849272 -1165.40951010748 -0.001813559370 -1165.41059470849 -0.001084601012 -1165.41083453828 -0.000239829795 -1165.41086988911 -0.000035350824 -1165.41087385102 -0.000003961916 -1165.41078520625 0.000088644777 -1165.41078537534 -0.000000169096 -1165.41078554596 -0.000000170622 -1165.41078579501 -0.000000249048 -1165.41078581288 -0.000000017871 -1165.41078581399 -0.000000001105 -1165.41078581416 -0.000000000171 -1165.41078581417 -0.000000000015 -1165.41078581 19 1.160630599127e+03 -5.338806729776e+03 1.711451099261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139765. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 2.55D+02 7.01D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 5.35D+01 1.69D+00. 99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 2.38D-01 7.49D-02. 99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 1.09D-04 8.96D-04. 68 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 1.66D-08 1.10D-05. 5 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 1.94D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 7.78D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.469 18.023 163.068 17.582 -2.699 116.384 295.751 45.988 320.199 54.558 -14.655 209.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2077.800S 2018-02-21T02:56:42.000+01:00 -100.70244 -18.70888 -14.01796 -14.00747 -13.99709 -10.01302 -9.97097 -9.94196 -9.93496 -9.93359 -9.92821 -9.92492 -9.92379 -9.92264 -9.92148 -9.92065 -9.92043 -9.18145 -7.00713 -6.99368 -6.99302 -0.94023 -0.86658 -0.83481 -0.81260 -0.80618 -0.76226 -0.71312 -0.70228 -0.67604 -0.65839 -0.60933 -0.59235 -0.55996 -0.55221 -0.53255 -0.50803 -0.49140 -0.47002 -0.45732 -0.43870 -0.42980 -0.42506 -0.41712 -0.41248 -0.40153 -0.39397 -0.38840 -0.37360 -0.36008 -0.35090 -0.34289 -0.34077 -0.33433 -0.32355 -0.31938 -0.31796 -0.31222 -0.30045 -0.29193 -0.26756 -0.24033 -0.22437 -0.21430 -0.19572 -0.19170 -0.17068 -0.05513 -0.05250 -0.01587 0.02068 0.04723 0.06822 0.08294 0.08606 0.09874 0.10205 0.10573 0.11653 0.11852 0.12202 0.12490 0.13076 0.13637 0.14348 0.14771 0.15652 0.16342 0.16498 0.17280 0.18253 0.18674 0.19155 0.20258 0.20817 0.21327 0.21734 0.22754 0.23424 0.24674 0.24931 0.26546 0.27134 0.27372 0.29082 0.30282 0.30896 0.32179 0.32635 0.32816 0.33484 0.34336 0.35095 0.35481 0.35867 0.36101 0.37040 0.37737 0.38582 0.38939 0.39633 0.40092 0.40855 0.42171 0.42344 0.44595 0.45268 0.45507 0.47160 0.47898 0.49191 0.49443 0.50649 0.52194 0.52562 0.53665 0.55762 0.57862 0.59564 0.59718 0.61334 0.63655 0.65391 0.67423 0.68234 0.71573 0.72542 0.73593 0.75821 0.78375 0.79876 0.80546 0.82957 0.84023 0.86212 0.86284 0.88195 0.89997 0.91372 0.91908 0.93115 0.95007 0.95897 0.97024 0.98376 0.99001 1.00638 1.01888 1.03337 1.04329 1.08577 1.11406 1.13138 1.13504 1.15699 1.16183 1.17652 1.18725 1.18962 1.21342 1.26454 1.28265 1.34818 1.36942 1.44786 1.47089 1.51231 1.54991 1.68262 5.88649 5.91469 5.94118 8.85451 22.29899 22.37578 22.49747 22.51851 22.55827 22.56674 22.60283 22.63385 22.65060 22.66770 22.67387 22.76733 31.45455 31.49737 31.53174 41.57150 217.76160 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 Cl O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.056492 -0.324151 -0.073733 -0.140212 -0.657062 -0.326667 -0.347568 -0.388549 -0.377997 -0.499212 0.585644 0.271535 -0.307773 -0.407327 -0.229184 -0.241177 -0.227023 0.228730 0.182331 0.192976 0.215121 0.184564 0.227601 0.218777 0.259429 0.230540 0.198576 0.241213 0.340049 0.304403 0.255065 0.232200 0.235367 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 Cl O N N N C C C C C C C C C C C C -0.056492 -0.324151 -0.073733 -0.140212 -0.012609 0.084395 0.060530 0.023616 0.100210 -0.070096 0.585644 0.271535 -0.307773 -0.166113 0.025882 -0.008977 0.008344 0.00000 -1.33319962e+00 -1.78044570e+00 -3.31689228e-01 1.97468646e+02 1.80227390e+01 1.63067762e+02 1.75819707e+01 -2.69930287e+00 1.16384039e+02 -17.8400 -8.9547 -4.4063 -0.0020 -0.0020 -0.0007 15.4865 27.1159 35.3315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4544 26.4729 35.1242 50.3422 70.7478 129.7417 145.0828 169.4761 229.0878 251.2510 262.4258 273.4105 305.7728 358.4966 364.4695 372.2910 395.1398 426.6959 445.9818 463.2874 488.0027 507.7116 519.1690 558.7533 601.6573 604.2172 663.3417 705.2466 716.5225 721.8928 754.8863 780.8012 824.0313 842.9937 871.7579 925.3833 947.2713 977.5857 984.5760 987.9436 998.4461 1022.4293 1035.0831 1040.7128 1053.1368 1074.6366 1114.2667 1128.7588 1142.9781 1148.1507 1171.8377 1190.9518 1204.6381 1212.9376 1241.9070 1272.7178 1277.5373 1295.0383 1301.1724 1329.9372 1340.7955 1357.3980 1370.6460 1378.4482 1390.2985 1425.2910 1436.3803 1453.3428 1455.6762 1458.6599 1465.2771 1467.8729 1472.8700 1577.3330 1579.4824 1604.3680 1631.4627 2835.1986 2852.7966 2869.8873 2963.4879 2972.6926 3028.6159 3036.8513 3040.3258 3072.0196 3094.0315 3121.9774 3140.3953 3158.2689 3173.5919 3555.3358 3706.2832 6.1038 4.5325 6.2017 5.2988 3.1915 4.3542 4.7621 4.0384 3.5470 3.5594 2.5519 3.4546 2.9377 2.8197 1.8030 3.5812 1.7969 4.0742 3.4076 2.6901 3.1445 1.1705 3.3139 4.9871 3.0217 3.1151 6.3422 7.3144 3.8566 3.6640 1.3864 2.6931 3.7604 1.5899 1.4481 1.9972 1.4006 2.7803 1.4532 1.6920 2.7919 6.2687 2.0800 1.9944 1.7547 2.2188 2.0988 1.9281 2.0718 2.5699 1.0732 1.5358 1.2228 2.2812 2.1443 1.4295 1.4926 1.4508 1.4235 1.3115 1.2497 1.4419 1.4273 5.7304 1.5049 2.1109 1.9256 1.2063 1.2332 1.3633 1.3934 1.2976 1.1735 6.1200 2.0353 7.1997 2.0408 1.0713 1.0708 1.0698 1.0670 1.0679 1.0874 1.0877 1.0904 1.0938 1.0944 1.0879 1.0888 1.0946 1.0996 1.0447 1.1038 0.0009 0.0019 0.0045 0.0079 0.0094 0.0432 0.0591 0.0683 0.1097 0.1324 0.1035 0.1522 0.1618 0.2135 0.1411 0.2924 0.1653 0.4370 0.3993 0.3402 0.4412 0.1778 0.5263 0.9173 0.6445 0.6700 1.6442 2.1434 1.1666 1.1250 0.4655 0.9674 1.5044 0.6657 0.6484 1.0077 0.7405 1.5655 0.8300 0.9730 1.6398 3.8610 1.3130 1.2727 1.1467 1.5097 1.5353 1.4473 1.5947 1.9960 0.8683 1.2834 1.0455 1.9774 1.9486 1.3642 1.4353 1.4336 1.4199 1.3667 1.3237 1.5653 1.5798 6.4153 1.7138 2.5265 2.3408 1.5012 1.5396 1.7091 1.7626 1.6473 1.4999 8.9712 2.9916 10.9187 3.2004 5.0736 5.1347 5.1915 5.5212 5.5599 5.8764 5.9103 5.9382 6.0820 6.1729 6.2477 6.3265 6.4330 6.5250 7.7808 8.9337 1.4392 2.3326 0.1847 0.3373 15.7339 1.8406 1.6546 6.6365 1.2569 0.9695 5.2771 0.8388 16.5553 52.9906 67.3432 2.9342 32.3051 4.8704 10.1163 3.3460 8.8978 115.0168 11.1799 7.4332 3.8946 3.6978 16.5407 25.0556 2.8310 6.6128 80.2908 19.9022 2.7447 0.9049 1.8203 5.3288 1.6039 35.2674 3.2075 11.3102 63.3695 55.2496 3.8885 7.6244 1.6867 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