Gaussian 09 GINC-KIMIK2028 CBGUSER 000295672 EM64L-G09RevD.01 18-Apr-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 274.2336999999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,10,11,12,9,8,7,13,14,6,4,5,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1/rA:35SOO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s7;s4;s9;s9;s6s8;s2s3s8;s1s5s6;s10;s11;s2;s15s16;s17;s1;s4;s10;s11;s12;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2753.inp" -scrdir="/scratch/" chk=000295672.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295672 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 15 15 16 16 17 17 17 18 19 19 19 20 20 20 14 20 13 17 13 7 9 21 7 14 12 14 8 12 13 10 11 15 22 16 23 24 18 25 18 26 19 27 28 29 30 31 32 33 34 35 1.7486 1.7987 1.3704 1.4753 1.2236 1.3748 1.4395 1.0476 1.3919 1.3494 1.3447 1.3823 1.4377 1.4184 1.4541 1.4106 1.4028 1.3943 1.089 1.3978 1.0912 1.1031 1.3999 1.09 1.3973 1.0898 1.5121 1.1035 1.1036 1.088 1.097 1.0991 1.0991 1.101 1.0973 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 7 7 9 7 12 4 4 5 7 7 12 4 4 10 9 9 15 9 9 16 6 6 8 2 2 3 1 1 5 10 10 18 11 11 18 2 2 2 19 19 27 15 15 16 17 17 17 30 30 31 1 1 1 33 33 34 1 2 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 17 9 21 21 14 14 5 8 8 12 13 13 10 11 11 15 22 22 16 23 23 8 24 24 3 8 8 5 6 6 18 25 25 18 26 26 19 27 28 27 28 28 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 104.2605 116.4569 127.1155 116.968 115.8139 117.4721 116.1188 119.7782 120.7078 119.5128 117.5416 121.6778 120.7797 116.3512 122.9672 120.6229 119.2722 120.7468 119.9802 119.1291 120.794 120.0765 122.8525 117.2391 119.9082 120.7478 111.9987 127.2532 119.6311 113.871 126.4977 120.4595 119.6199 119.9205 120.6854 119.4047 119.9094 103.4961 107.5131 107.5242 113.8455 113.8423 110.0321 119.8294 120.0119 120.1587 111.1696 111.5219 111.533 107.8802 107.8839 106.6361 112.2846 111.8965 107.9151 107.2091 108.4952 108.9547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 14 14 14 17 17 13 13 13 9 9 21 21 7 7 21 21 14 14 7 7 14 14 12 12 4 4 5 5 7 7 13 13 7 7 12 12 4 4 11 11 4 4 10 10 9 9 22 22 9 9 23 23 10 10 25 25 11 11 26 26 2 2 2 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 20 20 20 13 13 17 17 17 7 7 7 7 9 9 9 9 7 7 14 14 12 12 14 14 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 6 33 34 35 3 8 19 27 28 5 8 5 8 10 11 10 11 4 8 1 6 8 24 1 5 12 13 12 13 6 24 6 24 2 3 2 3 15 22 15 22 16 23 16 23 18 25 18 25 18 26 18 26 16 29 16 29 15 29 15 29 30 31 32 30 31 32 30 31 32 -0.0157 -179.8729 49.1149 -71.5034 168.6387 0.0544 179.8801 179.8179 -59.4054 59.0397 -0.693 178.9096 -176.8323 2.7703 -148.7846 33.9907 27.3932 -149.8316 179.4154 -0.192 -179.1534 0.6842 -0.1321 -179.9874 179.3205 -0.525 -179.981 -0.3267 -0.3773 179.277 0.5521 -179.5963 -179.1055 0.7461 178.7131 -1.4751 -1.6437 178.1681 -177.5838 2.7431 -0.2895 -179.9626 177.5682 -2.6502 0.4582 -179.7602 -0.021 -179.8941 179.6546 -0.2185 -0.3206 179.9325 179.8962 0.1492 0.1573 -179.9017 -179.9701 -0.0291 0.0158 -179.9251 179.7615 -0.1795 -179.9931 -59.5527 59.5543 63.6198 -175.9399 -56.8329 -63.5942 56.8462 175.9532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 10209 LenP2D= 32134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.85D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00545 0.00606 0.00695 0.01169 0.01344 0.01574 0.01607 0.01735 0.01772 0.01848 0.01940 0.02004 0.02052 0.02065 0.02075 0.02083 0.02105 0.02109 0.02119 0.02121 0.02127 0.02133 0.02526 0.04961 0.05464 0.05604 0.05696 0.05848 0.06531 0.09951 0.10394 0.11135 0.13077 0.13480 0.15720 0.15961 0.15988 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16029 0.16086 0.16339 0.21223 0.21967 0.22036 0.22126 0.23238 0.23307 0.23804 0.24253 0.24967 0.24992 0.25017 0.25060 0.25121 0.25456 0.25938 0.28266 0.31180 0.33286 0.33295 0.33390 0.33520 0.33778 0.33799 0.33956 0.33993 0.34031 0.34168 0.34819 0.34857 0.34914 0.35008 0.35132 0.35514 0.36811 0.38153 0.39939 0.40947 0.41400 0.41629 0.44260 0.44874 0.45573 0.45917 0.46647 0.47373 0.47712 0.49389 0.53063 0.54973 0.55986 0.76425 0.85828 RFO step: Lambda=-7.17227816D-08. 1 2 3 0.00108038 0.00000115 0.00000000 0.00000085 0.00000009 0.00000009 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 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 3.42105 3.54927 2.62206 2.83027 2.41095 2.59270 2.68462 1.96741 2.60098 2.55702 2.56504 2.59988 2.75001 2.68028 2.77444 2.69136 2.68457 2.66058 2.07326 2.66779 2.05848 2.06640 2.67438 2.07022 2.67083 2.07140 2.88073 2.08773 2.08762 2.06947 2.08849 2.08481 2.08483 2.07754 2.07749 2.08082 1.76625 2.02933 2.29988 1.95327 2.03003 2.05207 2.00220 2.10965 2.08388 2.08965 2.03381 2.12673 2.12265 2.02246 2.17677 2.08396 2.10167 2.08705 2.09446 2.08541 2.07562 2.12215 2.16285 2.03576 2.08458 2.12559 1.98099 2.17661 2.08813 1.96926 2.22579 2.10011 2.08545 2.09762 2.11562 2.07682 2.09075 1.86026 1.88757 1.88814 1.96745 1.96788 1.88939 2.07960 2.10052 2.10306 1.91285 1.93775 1.93749 1.89058 1.89041 1.89350 1.91791 1.91685 1.83991 1.92610 1.93062 1.93073 -0.00392 3.13688 1.06971 -1.05226 -3.13266 0.00030 -3.14109 3.13238 -1.03100 1.01175 0.00223 -3.13860 3.14074 -0.00009 3.13114 -0.01078 -0.00726 3.13400 -3.14058 0.00025 3.13989 -0.00078 0.00010 3.14072 -3.14012 0.00060 3.14118 0.00014 0.00034 -3.14069 -0.00053 -3.14113 3.14050 -0.00009 3.14082 -0.00055 -0.00018 -3.14156 -3.14092 0.00003 0.00098 -3.14125 3.14132 0.00036 -0.00062 -3.14158 -0.00057 3.14108 -3.14152 0.00013 -0.00016 3.14143 3.14078 -0.00082 -0.00021 -3.14153 3.14133 0.00001 0.00057 -3.14129 -3.14101 0.00031 3.13749 -1.05782 1.04998 1.06931 -3.12600 -1.01820 -1.07657 1.01130 3.11911 0.00000 -0.00001 -0.00002 -0.00001 -0.00010 -0.00005 0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00005 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00013 0.00004 -0.00011 -0.00001 -0.00006 -0.00003 0.00003 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00009 -0.00009 0.00006 0.00003 0.00001 0.00003 -0.00009 0.00008 0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00010 0.00005 0.00001 0.00000 -0.00001 0.00005 0.00041 0.00054 -0.00052 -0.00048 -0.00057 0.00007 0.00003 -0.00006 -0.00007 -0.00006 0.00026 0.00015 0.00018 0.00007 0.00017 0.00023 0.00025 0.00031 0.00007 0.00017 0.00025 0.00011 -0.00004 0.00010 -0.00031 -0.00018 -0.00025 -0.00018 -0.00036 -0.00029 0.00030 0.00015 0.00023 0.00008 0.00002 -0.00002 0.00009 0.00005 -0.00002 -0.00001 -0.00007 -0.00006 0.00000 0.00010 0.00005 0.00016 0.00004 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00011 -0.00011 0.00002 -0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00004 -0.00002 -0.00003 0.00000 -0.00006 0.00009 -0.00014 0.00008 -0.00003 -0.00007 -0.00007 -0.00002 0.00008 0.00002 -0.00008 0.00003 -0.00004 0.00001 0.00001 -0.00019 0.00000 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00004 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00005 0.00001 0.00005 -0.00008 0.00003 -0.00002 0.00003 0.00013 -0.00013 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00006 0.00000 0.00006 -0.00014 0.00009 0.00006 -0.00005 0.00001 0.00004 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00004 0.00002 0.00001 0.00003 -0.00006 -0.00003 0.00131 0.00159 0.00180 0.00173 0.00176 -0.00026 -0.00007 0.00021 0.00020 0.00024 -0.00039 -0.00050 0.00014 0.00004 0.00027 0.00012 -0.00028 -0.00044 -0.00007 0.00004 -0.00013 -0.00046 -0.00022 0.00013 0.00023 0.00055 0.00033 0.00025 0.00023 0.00015 -0.00014 -0.00049 -0.00005 -0.00041 -0.00045 -0.00025 -0.00053 -0.00034 -0.00011 -0.00008 0.00003 0.00007 0.00014 0.00015 -0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00003 -0.00001 -0.00008 -0.00006 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00010 -0.00003 -0.00004 -0.00013 -0.00010 0.00001 0.00009 0.00004 -0.00006 0.00002 -0.00003 0.00000 0.00002 -0.00013 0.00000 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00009 0.00010 -0.00004 -0.00002 0.00006 0.00000 0.00005 0.00005 -0.00004 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00002 -0.00006 -0.00001 0.00007 -0.00013 0.00007 0.00006 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00001 0.00002 -0.00001 0.00012 -0.00001 0.00000 -0.00003 -0.00003 -0.00005 -0.00007 0.00007 0.00001 0.00003 -0.00006 0.00002 0.00172 0.00213 0.00128 0.00125 0.00118 -0.00019 -0.00004 0.00015 0.00013 0.00018 -0.00014 -0.00034 0.00032 0.00011 0.00044 0.00034 -0.00003 -0.00013 0.00000 0.00021 0.00013 -0.00035 -0.00026 0.00023 -0.00008 0.00037 0.00008 0.00007 -0.00012 -0.00014 0.00016 -0.00034 0.00017 -0.00033 -0.00043 -0.00027 -0.00044 -0.00029 -0.00013 -0.00009 -0.00004 0.00001 0.00013 0.00025 0.00003 0.00015 0.00003 0.00007 -0.00001 0.00003 -0.00001 0.00003 -0.00014 -0.00009 -0.00002 -0.00003 -0.00005 -0.00006 0.00001 0.00002 -0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00004 0.00007 0.00000 -0.00004 0.00000 -0.00007 3.42101 3.54917 2.62204 2.83023 2.41082 2.59260 2.68463 1.96750 2.60102 2.55696 2.56506 2.59985 2.75001 2.68029 2.77431 2.69136 2.68456 2.66054 2.07324 2.66775 2.05848 2.06640 2.67436 2.07021 2.67078 2.07139 2.88068 2.08772 2.08761 2.06945 2.08848 2.08479 2.08480 2.07750 2.07749 2.08082 1.76634 2.02943 2.29984 1.95325 2.03009 2.05207 2.00225 2.10970 2.08384 2.08965 2.03382 2.12673 2.12263 2.02246 2.17676 2.08396 2.10165 2.08709 2.09445 2.08541 2.07561 2.12217 2.16279 2.03575 2.08465 2.12546 1.98106 2.17667 2.08811 1.96929 2.22579 2.10013 2.08544 2.09762 2.11563 2.07683 2.09072 1.86020 1.88756 1.88814 1.96746 1.96788 1.88944 2.07959 2.10054 2.10305 1.91297 1.93774 1.93749 1.89055 1.89038 1.89346 1.91784 1.91691 1.83992 1.92613 1.93056 1.93075 -0.00220 3.13901 1.07100 -1.05101 -3.13147 0.00011 -3.14113 3.13253 -1.03087 1.01193 0.00209 -3.13894 3.14106 0.00002 3.13159 -0.01044 -0.00729 3.13387 -3.14058 0.00046 3.14002 -0.00113 -0.00016 3.14095 -3.14020 0.00097 3.14126 0.00021 0.00022 -3.14083 -0.00037 -3.14147 3.14068 -0.00042 3.14039 -0.00083 -0.00063 3.14134 -3.14106 -0.00006 0.00094 -3.14125 3.14145 0.00061 -0.00059 -3.14143 -0.00053 3.14115 -3.14153 0.00016 -0.00017 3.14146 3.14065 -0.00091 -0.00023 -3.14155 3.14127 -0.00005 0.00058 -3.14128 -3.14105 0.00028 3.13749 -1.05779 1.04995 1.06935 -3.12593 -1.01820 -1.07661 1.01130 3.11904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000015 0.006518 0.001080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.261393e-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 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 15 15 16 16 17 17 17 18 19 19 19 20 20 20 14 20 13 17 13 7 9 21 7 14 12 14 8 12 13 10 11 15 22 16 23 24 18 25 18 26 19 27 28 29 30 31 32 33 34 35 1.8103 1.8782 1.3875 1.4977 1.2758 1.372 1.4206 1.0411 1.3764 1.3531 1.3574 1.3758 1.4552 1.4183 1.4682 1.4242 1.4206 1.4079 1.0971 1.4117 1.0893 1.0935 1.4152 1.0955 1.4133 1.0961 1.5244 1.1048 1.1047 1.0951 1.1052 1.1032 1.1032 1.0994 1.0994 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 13 7 7 9 7 12 4 4 5 7 7 12 4 4 10 9 9 15 9 9 16 6 6 8 2 2 3 1 1 5 10 10 18 11 11 18 2 2 2 19 19 27 15 15 16 17 17 17 30 30 31 1 1 1 33 33 34 1 2 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 17 9 21 21 14 14 5 8 8 12 13 13 10 11 11 15 22 22 16 23 23 8 24 24 3 8 8 5 6 6 18 25 25 18 26 26 19 27 28 27 28 28 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 101.1984 116.2723 131.7735 111.9143 116.312 117.5752 114.7177 120.8742 119.3976 119.7282 116.5285 121.8526 121.6189 115.8783 124.7195 119.4022 120.4168 119.5794 120.0039 119.4851 118.9244 121.5905 123.9222 116.6402 119.4375 121.7871 113.5023 124.7106 119.6412 112.8305 127.5282 120.3274 119.4877 120.1849 121.2162 118.9928 119.791 106.5848 108.1498 108.1826 112.7267 112.7514 108.2541 119.1523 120.351 120.4967 109.5981 111.0247 111.0101 108.3222 108.3128 108.4897 109.8881 109.8272 105.4188 110.3577 110.6163 110.6228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 14 14 14 17 17 13 13 13 9 9 21 21 7 7 21 21 14 14 7 7 14 14 12 12 4 4 5 5 7 7 13 13 7 7 12 12 4 4 11 11 4 4 10 10 9 9 22 22 9 9 23 23 10 10 25 25 11 11 26 26 2 2 2 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 14 14 20 20 20 13 13 17 17 17 7 7 7 7 9 9 9 9 7 7 14 14 12 12 14 14 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 6 33 34 35 3 8 19 27 28 5 8 5 8 10 11 10 11 4 8 1 6 8 24 1 5 12 13 12 13 6 24 6 24 2 3 2 3 15 22 15 22 16 23 16 23 18 25 18 25 18 26 18 26 16 29 16 29 15 29 15 29 30 31 32 30 31 32 30 31 -0.2248 179.7298 61.2901 -60.29 -179.488 0.017 -179.9709 179.4723 -59.0718 57.969 0.1276 -179.8285 179.9511 -0.0051 179.4012 -0.6177 -0.416 179.565 -179.9417 0.0143 179.9025 -0.0447 0.0057 179.95 -179.9156 0.0346 179.9763 0.0083 0.0196 -179.9484 -0.0305 -179.9732 179.9376 -0.0052 179.9558 -0.0317 -0.0105 180.0019 -179.9617 0.0015 0.0562 -179.9806 179.9842 0.0206 -0.0354 -179.999 -0.0325 179.9706 -179.9956 0.0076 -0.009 179.9906 179.9536 -0.0468 -0.012 -179.9962 179.9849 0.0007 0.0329 -179.9829 -179.9667 0.0175 179.7649 -60.6088 60.1595 61.2668 -179.1069 -58.3385 -61.683 57.9433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2336999999998 AuxInfo=1/0/N:19,20,17,18,15,16,10,11,12,9,8,7,13,14,6,4,5,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1/rA:35SOO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s7;s4;s9;s9;s6s8;s2s3s8;s1s5s6;s10;s11;s2;s15s16;s17;s1;s4;s10;s11;s12;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.525547 0.000000 6.759853 2.256028 0.000000 5.078043 4.257584 2.739342 0.000000 2.685482 4.783296 4.345044 2.393331 0.000000 2.631479 4.037323 4.817208 4.191170 2.439332 0.000000 3.968109 3.692042 2.960424 1.374788 1.391872 2.816397 0.000000 4.469951 2.342017 2.401147 2.444526 2.444556 2.426815 1.437702 0.000000 5.416710 5.694348 4.029606 1.439518 2.935342 5.186026 2.520048 3.814332 0.000000 6.685476 6.389516 4.432217 2.421693 4.233278 6.408445 3.681313 4.812693 1.410590 0.000000 4.943393 6.612248 5.187652 2.497589 2.925294 5.328097 3.105368 4.512943 1.402844 2.444119 0.000000 3.881839 2.693953 3.651805 3.710412 2.779600 1.344744 2.442236 1.418355 4.961961 6.063912 5.417581 0.000000 5.922963 1.370376 1.223595 2.903879 3.785552 3.744639 2.525257 1.454065 4.334995 5.029736 5.307009 2.497365 0.000000 1.748637 4.846734 5.022435 3.604005 1.349389 1.382267 2.343295 2.723144 4.282938 5.563970 4.192255 2.314218 4.176984 0.000000 7.408692 7.776016 5.805364 3.706539 5.196166 7.519623 4.891533 6.122498 2.420184 1.394324 2.806967 7.314707 6.412302 6.527227 0.000000 5.900726 7.960504 6.397220 3.756752 4.210328 6.633218 4.479220 5.893578 2.414682 2.801804 1.397758 6.795236 6.631888 5.417876 2.420367 0.000000 7.995793 1.475272 2.666840 5.223865 6.141317 5.509289 4.938411 3.706773 6.610051 7.084961 7.658230 4.167499 2.419869 6.304227 8.464520 8.947763 0.000000 7.072163 8.473937 6.662676 4.230995 5.191804 7.621240 5.218490 6.582628 2.793809 2.425476 2.428890 7.634022 7.107599 6.470335 1.399927 1.397280 9.308595 0.000000 8.577791 2.346072 4.127377 6.533850 7.091514 5.967525 6.037930 4.668754 7.954565 8.517153 8.921386 4.704515 3.636215 6.996471 9.904929 10.253872 1.512089 10.699986 0.000000 1.798737 7.543795 7.254641 5.006469 2.915222 4.075854 4.295074 5.264948 4.845183 6.013362 4.029109 5.111864 6.669872 2.800495 6.430001 4.646667 8.963013 5.840481 9.764459 0.000000 5.993413 3.844197 1.929957 1.047580 3.322791 4.760659 2.072125 2.602193 2.117299 2.594196 3.356237 4.006808 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AuxInfo=1/0/N:19,20,17,18,15,16,10,11,12,9,8,7,13,14,6,4,5,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1/rA:35SOO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s7;s4;s9;s9;s6s8;s2s3s8;s1s5s6;s10;s11;s2;s15s16;s17;s1;s4;s10;s11;s12;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.644161 0.000000 6.834431 2.327657 0.000000 5.134054 4.278963 2.689835 0.000000 2.744312 4.835891 4.340219 2.390577 0.000000 2.665133 4.121363 4.876897 4.203196 2.447806 0.000000 4.016231 3.751522 2.968561 1.371995 1.376379 2.831268 0.000000 4.533552 2.388627 2.432379 2.441355 2.449211 2.450081 1.455242 0.000000 5.583296 5.682152 3.893429 1.420640 3.027157 5.264297 2.549027 3.822831 0.000000 7.007431 6.272161 4.142643 2.410964 4.424140 6.557027 3.748400 4.809863 1.424206 0.000000 5.031523 6.724149 5.179450 2.517004 2.972917 5.416196 3.147110 4.587967 1.420614 2.456233 0.000000 3.926703 2.765843 3.704783 3.701717 2.772243 1.357360 2.444010 1.418341 4.988727 6.110977 5.494250 0.000000 6.000948 1.387537 1.275821 2.903976 3.801045 3.784745 2.555055 1.468169 4.298576 4.905088 5.379378 2.520048 0.000000 1.810341 4.904615 5.037896 3.602337 1.353117 1.375796 2.334439 2.725147 4.375799 5.761663 4.259224 2.301517 4.193229 0.000000 7.809593 7.680074 5.533131 3.716597 5.432067 7.721342 4.984418 6.152165 2.457837 1.407917 2.834544 7.403015 6.311889 6.784770 0.000000 6.110893 8.050586 6.339746 3.781129 4.337913 6.785459 4.549656 5.980030 2.446500 2.814686 1.411733 6.905570 6.683478 5.573148 2.439079 0.000000 8.133296 1.497713 2.734786 5.240367 6.200471 5.617918 5.002610 3.765773 6.561237 6.874256 7.754482 4.263253 2.451146 6.377941 8.257222 8.998165 0.000000 7.431322 8.480954 6.502878 4.261075 5.407283 7.829934 5.318915 6.657316 2.843583 2.448936 2.461440 7.755867 7.093458 6.715317 1.415222 1.413341 9.233714 0.000000 8.821227 2.422881 4.225183 6.605044 7.237442 6.182105 6.173378 4.800728 7.970248 8.366673 9.094553 4.899684 3.715537 7.170704 9.758014 10.385064 1.524415 10.695986 0.000000 1.878191 7.628869 7.247770 4.984886 2.921333 4.124687 4.280105 5.290040 4.933649 6.292814 3.970524 5.146209 6.701214 2.850546 6.796812 4.742353 9.053096 6.140947 9.967229 0.000000 5.994904 3.751127 1.792732 1.041108 3.270462 4.685225 2.008106 2.493243 2.100790 2.527832 3.414174 3.898300 2.377773 4.342496 3.934175 4.547017 4.484658 4.768161 5.929413 5.992379 0.000000 7.613483 5.804285 3.531053 2.606056 4.914164 6.788394 3.967540 4.742721 2.185099 1.097123 3.449135 6.131006 4.506416 6.189333 2.175028 3.911808 6.196307 3.442542 7.715199 7.109804 2.260053 0.000000 3.979665 6.629967 5.427620 2.764915 2.258061 4.673053 2.886587 4.325696 2.168319 3.437908 1.089300 4.983264 5.369213 3.407302 3.923735 2.188767 7.812291 3.454770 9.047124 2.891358 3.787012 4.341101 0.000000 4.755066 2.407359 4.016219 4.604895 3.865505 2.090262 3.445562 2.175296 5.954354 6.985050 6.551276 1.093491 2.741710 3.291033 8.321001 7.962768 3.820862 8.760756 4.148779 6.137445 4.622541 6.882519 6.072338 0.000000 8.891591 8.276165 6.024628 4.578724 6.462708 8.692733 5.905365 6.969368 3.446682 2.168138 3.930032 8.279091 6.947351 7.815109 1.095513 3.435763 8.686966 2.182213 10.207880 7.891123 4.604559 2.495797 5.019181 9.144249 0.000000 6.082060 8.886287 7.308751 4.675961 4.771822 7.173134 5.247813 6.702169 3.435295 3.910817 2.166705 7.479509 7.545838 5.870444 3.434008 1.096139 9.916297 2.176804 11.261159 4.480068 5.523011 5.007937 2.513844 8.562587 4.344926 0.000000 8.491870 2.120030 2.678999 5.235884 6.420029 6.070862 5.169467 4.074264 6.477771 6.662605 7.723586 4.733521 2.709164 6.719901 8.010895 8.906524 1.104779 9.047575 2.201288 9.295928 4.407837 5.920585 7.868580 4.408798 8.372225 9.857676 0.000000 8.488888 2.120410 2.664614 5.223846 6.413581 6.071063 5.161499 4.069533 6.463478 6.642629 7.712760 4.733882 2.701731 6.716724 7.990159 8.893465 1.104718 9.030090 2.201545 9.288098 4.393918 5.897010 7.861891 4.412844 8.348582 9.846636 1.790396 0.000000 8.292856 9.566254 7.553833 5.355932 6.424190 8.862430 6.402513 7.750548 3.938698 3.441872 3.452638 8.834012 8.179149 7.706067 2.183663 2.183523 10.288206 1.095117 11.761280 6.866190 5.840491 4.347732 4.361381 9.846886 2.519396 2.513717 10.077511 10.059276 0.000000 9.905840 3.395270 4.862721 7.402308 8.230715 7.276085 7.103615 5.782167 8.719662 8.974068 9.915432 5.979924 4.578542 8.233444 10.336962 11.158994 2.162282 11.363196 1.105180 11.007125 6.635108 8.225799 9.947372 5.252429 10.690427 12.078098 2.548269 2.551254 12.405778 0.000000 8.661285 2.679882 4.648379 6.850974 7.268422 6.022598 6.301005 4.901113 8.233003 8.719851 9.288048 4.815754 3.992836 7.084667 10.114702 10.605710 2.178926 10.990806 1.103235 9.896291 6.258076 8.130462 9.167712 3.983187 10.613796 11.440898 3.115425 2.548575 12.064025 1.790289 0.000000 8.658400 2.675904 4.655190 6.857225 7.269429 6.016432 6.303519 4.900651 8.241565 8.733389 9.293781 4.809732 3.994804 7.082204 10.129524 10.613713 2.178748 11.002979 1.103243 9.898399 6.265673 8.146558 9.169548 3.972479 10.631438 11.447102 2.550430 3.115412 12.077160 1.790188 1.790604 0.000000 2.478128 7.546808 6.989213 4.639745 2.827342 4.343837 4.085180 5.196203 4.478131 5.794309 3.482291 5.221082 6.543285 3.039447 6.253359 4.214772 8.925116 5.591238 9.912848 1.099387 5.650637 6.634644 2.460125 6.244611 7.337883 3.981992 9.037974 9.206752 6.313947 10.924784 9.963979 9.803217 0.000000 2.477277 7.529632 6.971866 4.624717 2.814782 4.332888 4.070165 5.180463 4.464624 5.777291 3.477669 5.207165 6.526224 3.029298 6.238232 4.211952 8.907005 5.582052 9.892573 1.099361 5.634503 6.614698 2.465326 6.230516 7.320832 3.987694 9.197952 9.012161 6.306325 10.904825 9.779316 9.945889 1.805037 0.000000 2.416563 8.656853 8.345685 6.074288 4.012653 4.967780 5.377296 6.346107 5.945095 7.266717 4.873388 6.093920 7.773537 3.796530 7.655161 5.450533 10.099225 6.863759 10.962860 1.101121 7.087522 8.129454 3.830744 7.034700 8.740501 4.995505 10.357944 10.348845 7.478012 12.017361 10.857296 10.860552 1.809313 1.809363 0.000000 0.3349879 0.2104757 0.1295842 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 10159 LenP2D= 31914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.00D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 227 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1253.71539129966 -1253.72037297517 -0.004981675504 -1253.98728518650 -0.266912211338 -1253.95848292958 0.028802256920 -1254.07254166110 -0.114058731519 -1254.08090643317 -0.008364772065 -1254.08178734487 -0.000880911701 -1254.08210163592 -0.000314291046 -1254.08212714415 -0.000025508236 -1254.08229745892 -0.000170314763 -1254.08229687444 0.000000584476 -1254.08229787100 -0.000000996561 -1254.08229797489 -0.000000103892 -1254.08229800093 -0.000000026033 -1254.08229800389 -0.000000002968 -1254.08229800407 -0.000000000175 -1254.08229800407 -0.000000000006 -1254.08229800409 -0.000000000015 -1254.08229800 18 1.249673535819e+03 -6.132954347008e+03 2.033577403996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.71864145e-01 1.02374136e+00 3.95777415e-02 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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017274550 -0.033863201 0.001036258 -0.010130981 -0.012276079 -0.000634264 0.034480734 0.061683365 0.002729696 0.008018763 0.005533447 0.000726139 -0.001573341 0.015095673 -0.000136680 0.001848449 -0.012887001 -0.000756747 0.004742557 -0.008299805 -0.001111782 0.000088885 -0.002700668 -0.000079658 -0.021527745 0.001246359 0.002401686 -0.003692338 0.000680674 -0.000289201 -0.001474665 -0.009684985 -0.006623687 -0.002236653 0.001504103 0.000265018 -0.018625871 -0.045778517 -0.002052559 -0.013155522 0.024257894 0.000900049 0.005379155 0.009154392 0.004587401 0.004668266 -0.006165340 -0.004255338 0.000089349 -0.002599125 -0.000172439 0.011425939 0.002577951 0.000872171 -0.009531608 0.000532993 0.000094899 0.028537197 0.012278164 0.001128765 -0.000945964 -0.013733118 -0.000017255 -0.004096818 0.001924743 0.002070701 -0.001478676 0.001343683 0.001446395 0.006888576 0.000315826 -0.000134973 0.001460344 0.003065888 0.001843519 0.002316984 -0.002404420 -0.002261907 -0.002079605 0.003745716 -0.000813669 -0.002011279 0.003551411 0.001317420 0.005001356 0.000876748 0.000039604 -0.003178679 0.004532735 0.000270246 0.001134094 -0.000065426 -0.003806739 0.001183090 -0.000486709 0.003787749 -0.002554780 0.000245978 0.000916988 -0.000227780 0.000437084 -0.003200582 -0.001466885 -0.003640433 -0.000087224 0.061683365 0.011131396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1254.09669359947 -1254.09672887738 -0.000035277909 -1254.09682614534 -0.000097267960 -1254.09682431426 0.000001831086 -1254.09682679949 -0.000002485233 -1254.09682674040 0.000000059092 -1254.09682683192 -0.000000091527 -1254.09682683817 -0.000000006241 -1254.09682683837 -0.000000000201 -1254.09682683846 -0.000000000098 -1254.09682683846 0.000000000004 -1254.09682684 11 1.248966887416e+03 -6.098442623037e+03 2.016662018757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1.15977 0.83029 0.88967 0.74518 0.96209 1.08860 0.87406 -0.04382 0.16888 0.29256 1.17438 0.81397 0.77196 0.27904 0.91158 0.85722 0.78197 0.07592 -0.03602 0.17391 1.17418 0.81400 0.73957 0.45898 0.88984 0.90028 0.86915 -0.08145 -0.04844 0.27320 1.17439 0.81408 0.76534 0.32106 0.81553 0.94685 0.80787 -0.09570 -0.17816 0.19775 1.17435 0.81410 0.74868 0.56148 0.93355 0.90594 0.78479 0.14569 0.12349 0.25693 1.17435 0.81400 0.75353 0.54345 0.90727 0.95313 0.76647 -0.01056 0.19005 0.24315 1.17445 0.81395 0.77146 0.54172 0.98079 0.87802 0.71058 0.16003 0.13539 0.19268 1.17457 0.81380 0.79832 0.24533 0.80609 0.90429 0.74813 0.03025 0.07571 0.16788 1.17444 0.81417 0.77511 0.54296 0.88394 0.88461 0.77200 0.19717 0.11130 0.23925 1.17442 0.81415 0.75666 0.51651 0.91138 0.93832 0.75402 -0.03475 0.12628 0.24211 1.17442 0.81411 0.75522 0.53231 0.92661 0.92564 0.75059 0.05339 0.03783 0.24863 1.17445 0.81419 0.75178 0.60191 0.84216 0.75056 0.97817 0.03628 0.07581 0.19618 1.17441 0.81419 0.75411 0.53076 0.93508 0.90768 0.76395 0.13696 -0.00729 0.24746 1.17421 0.81436 0.72590 0.68421 0.85961 0.92489 0.93777 0.11663 0.20419 0.22959 1.17427 0.81432 0.72578 0.82089 0.78249 0.95065 0.96277 0.14596 0.20360 0.25565 0.46701 0.15814 0.51490 0.24638 0.50978 0.18454 0.51198 0.20343 0.51581 0.25641 0.51606 0.26034 0.51282 0.25548 0.51275 0.25529 0.51564 0.25484 0.50686 0.27823 0.50843 0.25895 0.50840 0.25892 0.50575 0.21784 0.50561 0.21714 0.50562 0.24557 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 S O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.297133 -0.279139 -0.323396 -0.457964 -0.031551 0.032721 0.196072 0.010690 0.430981 -0.449002 -0.334841 -0.359087 0.235632 -0.394951 -0.199106 -0.218743 -0.221490 -0.257286 -0.671354 -0.836385 0.374852 0.238719 0.305685 0.284586 0.227786 0.223593 0.231694 0.231963 0.229522 0.214907 0.232619 0.232679 0.276408 0.277247 0.248809 0.00000 -1.91568584e-02 1.07697519e+00 9.81607872e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0487 2.7374 0.2495 2.7492 -98.2946 -126.3915 -128.2840 -15.9457 -2.2320 0.4292 19.3621 -8.7348 -10.6273 -15.9457 -2.2320 0.4292 -44.5600 147.8947 18.4271 49.9416 73.3263 9.3307 -17.7161 30.1804 9.7433 5.8712 -5558.0076 -4117.8396 -199.0569 -55.1768 41.5377 -4.5455 -187.0585 82.0618 -202.9576 -1516.9298 -1157.7295 -744.6238 -35.1935 8.6378 25.3988 0 -1254.0968268 5.343E-9 2.056E-5 14.3952839,-6.4941217,-7.9011622,-11.8552078,-1.6594252,0.3191175 C01 [X(C14H15N3O2S1)] -0.0191569 1.0769752 0.0981608 @ 0.000021380 0.000025027 0.000004340 0.000019428 0.000043570 -0.000001894 -0.000076281 -0.000075490 0.000000316 0.000004334 -0.000064363 -0.000016988 -0.000007710 -0.000042834 0.000019281 0.000025508 0.000002583 0.000037673 0.000039760 0.000060267 -0.000022706 -0.000016657 0.000038944 0.000030108 0.000011848 -0.000011667 0.000002995 0.000003131 0.000010820 -0.000006601 0.000010522 0.000009454 0.000010653 -0.000028507 0.000014831 -0.000028406 0.000058073 0.000010133 -0.000006413 -0.000004440 0.000005974 -0.000038432 -0.000008548 -0.000014325 -0.000001324 -0.000009252 0.000009416 0.000003005 -0.000006569 -0.000007377 0.000002177 0.000000181 -0.000006462 -0.000003209 0.000022274 0.000011361 0.000002005 -0.000008169 -0.000004003 0.000005075 -0.000029248 0.000028819 0.000009972 0.000006804 -0.000003188 -0.000002838 -0.000002982 -0.000003994 -0.000014662 0.000000367 -0.000007243 0.000014119 -0.000000961 -0.000003298 0.000000555 0.000000999 0.000002806 -0.000000367 -0.000000294 -0.000003892 -0.000000440 -0.000002546 -0.000004838 -0.000000769 -0.000005797 -0.000005345 -0.000003951 -0.000010665 -0.000006727 0.000000243 -0.000000310 0.000001856 0.000007824 -0.000000711 0.000003645 -0.000005042 -0.000009354 -0.000016869 -0.000006354 0.000000591 0.000003453 0.000004713 0.000003798 -0.000001046 0.000005343 274.2336999999998 AuxInfo=1/0/N:19,20,17,18,15,16,10,11,12,9,8,7,13,14,6,4,5,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1/rA:35SOO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s7;s4;s9;s9;s6s8;s2s3s8;s1s5s6;s10;s11;s2;s15s16;s17;s1;s4;s10;s11;s12;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000295672 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H15N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2336999999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,10,11,12,9,8,7,13,14,6,4,5,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1/rA:35SOO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s7;s4;s9;s9;s6s8;s2s3s8;s1s5s6;s10;s11;s2;s15s16;s17;s1;s4;s10;s11;s12;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15152.inp" -scrdir="/scratch/" chk=000295672-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295672 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000199 0.000040 0.040317 0.012261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.595881e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.7168993319 238 552 238 76 76 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 0 274.2336999999998 AuxInfo=1/0/N:19,20,17,18,15,16,10,11,12,9,8,7,13,14,6,4,5,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1/rA:35SOO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s7;s4;s9;s9;s6s8;s2s3s8;s1s5s6;s10;s11;s2;s15s16;s17;s1;s4;s10;s11;s12;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.644161 0.000000 6.834431 2.327657 0.000000 5.134054 4.278964 2.689835 0.000000 2.744312 4.835892 4.340219 2.390577 0.000000 2.665134 4.121363 4.876897 4.203197 2.447807 0.000000 4.016231 3.751522 2.968561 1.371995 1.376379 2.831268 0.000000 4.533552 2.388627 2.432378 2.441356 2.449211 2.450081 1.455242 0.000000 5.583296 5.682151 3.893429 1.420640 3.027158 5.264297 2.549026 3.822831 0.000000 7.007431 6.272161 4.142643 2.410963 4.424140 6.557027 3.748399 4.809863 1.424205 0.000000 5.031522 6.724149 5.179450 2.517004 2.972917 5.416196 3.147109 4.587967 1.420614 2.456233 0.000000 3.926703 2.765843 3.704783 3.701718 2.772243 1.357359 2.444011 1.418341 4.988728 6.110977 5.494249 0.000000 6.000948 1.387537 1.275821 2.903976 3.801045 3.784744 2.555055 1.468168 4.298576 4.905087 5.379378 2.520048 0.000000 1.810341 4.904615 5.037896 3.602337 1.353117 1.375797 2.334439 2.725147 4.375799 5.761662 4.259224 2.301517 4.193228 0.000000 7.809592 7.680073 5.533131 3.716596 5.432067 7.721342 4.984417 6.152165 2.457837 1.407917 2.834544 7.403014 6.311888 6.784769 0.000000 6.110893 8.050586 6.339746 3.781128 4.337913 6.785460 4.549656 5.980030 2.446500 2.814685 1.411733 6.905570 6.683478 5.573148 2.439078 0.000000 8.133297 1.497713 2.734786 5.240367 6.200472 5.617918 5.002611 3.765774 6.561237 6.874256 7.754482 4.263253 2.451147 6.377941 8.257221 8.998165 0.000000 7.431322 8.480954 6.502879 4.261074 5.407283 7.829935 5.318915 6.657317 2.843584 2.448936 2.461441 7.755868 7.093458 6.715318 1.415222 1.413342 9.233714 0.000000 8.821228 2.422882 4.225183 6.605044 7.237443 6.182105 6.173378 4.800728 7.970248 8.366673 9.094553 4.899685 3.715538 7.170704 9.758014 10.385064 1.524416 10.695986 0.000000 1.878190 7.628868 7.247770 4.984886 2.921333 4.124687 4.280105 5.290040 4.933650 6.292814 3.970524 5.146208 6.701213 2.850546 6.796812 4.742354 9.053096 6.140948 9.967229 0.000000 5.994904 3.751127 1.792732 1.041108 3.270462 4.685225 2.008105 2.493243 2.100790 2.527832 3.414174 3.898300 2.377773 4.342496 3.934175 4.547018 4.484658 4.768162 5.929413 5.992380 0.000000 7.613483 5.804285 3.531054 2.606055 4.914164 6.788394 3.967540 4.742721 2.185099 1.097123 3.449136 6.131006 4.506416 6.189333 2.175027 3.911808 6.196306 3.442543 7.715199 7.109805 2.260053 0.000000 3.979665 6.629967 5.427620 2.764914 2.258061 4.673053 2.886587 4.325696 2.168319 3.437907 1.089299 4.983264 5.369213 3.407303 3.923734 2.188766 7.812291 3.454770 9.047124 2.891359 3.787013 4.341101 0.000000 4.755067 2.407359 4.016218 4.604895 3.865505 2.090262 3.445562 2.175296 5.954355 6.985050 6.551276 1.093492 2.741710 3.291033 8.321001 7.962768 3.820862 8.760757 4.148779 6.137445 4.622541 6.882519 6.072339 0.000000 8.891591 8.276166 6.024629 4.578724 6.462709 8.692734 5.905365 6.969369 3.446682 2.168139 3.930033 8.279092 6.947351 7.815110 1.095514 3.435763 8.686966 2.182213 10.207881 7.891124 4.604560 2.495797 5.019181 9.144250 0.000000 6.082059 8.886286 7.308751 4.675961 4.771821 7.173134 5.247813 6.702169 3.435294 3.910816 2.166705 7.479509 7.545837 5.870444 3.434008 1.096139 9.916296 2.176804 11.261159 4.480068 5.523011 5.007937 2.513843 8.562587 4.344926 0.000000 8.491871 2.120031 2.678999 5.235885 6.420030 6.070862 5.169468 4.074265 6.477772 6.662605 7.723586 4.733521 2.709165 6.719901 8.010895 8.906524 1.104779 9.047576 2.201288 9.295929 4.407837 5.920586 7.868580 4.408799 8.372225 9.857676 0.000000 8.488888 2.120410 2.664614 5.223847 6.413582 6.071063 5.161500 4.069533 6.463479 6.642630 7.712760 4.733883 2.701732 6.716724 7.990159 8.893465 1.104718 9.030091 2.201545 9.288098 4.393918 5.897011 7.861892 4.412844 8.348582 9.846636 1.790396 0.000000 8.292855 9.566254 7.553833 5.355931 6.424189 8.862430 6.402512 7.750547 3.938697 3.441872 3.452638 8.834012 8.179148 7.706066 2.183663 2.183523 10.288205 1.095116 11.761280 6.866191 5.840491 4.347731 4.361380 9.846886 2.519396 2.513717 10.077511 10.059276 0.000000 9.905840 3.395271 4.862721 7.402309 8.230716 7.276085 7.103616 5.782167 8.719662 8.974068 9.915433 5.979925 4.578543 8.233445 10.336962 11.158994 2.162283 11.363197 1.105180 11.007126 6.635109 8.225800 9.947373 5.252429 10.690428 12.078098 2.548269 2.551254 12.405778 0.000000 8.661285 2.679882 4.648379 6.850974 7.268422 6.022597 6.301005 4.901112 8.233002 8.719851 9.288047 4.815754 3.992836 7.084667 10.114701 10.605709 2.178926 10.990806 1.103235 9.896291 6.258076 8.130462 9.167712 3.983186 10.613796 11.440897 3.115425 2.548575 12.064025 1.790289 0.000000 8.658399 2.675904 4.655189 6.857225 7.269429 6.016432 6.303519 4.900651 8.241565 8.733389 9.293780 4.809732 3.994804 7.082204 10.129523 10.613712 2.178749 11.002979 1.103243 9.898398 6.265673 8.146558 9.169548 3.972479 10.631438 11.447101 2.550430 3.115412 12.077160 1.790188 1.790604 0.000000 2.478127 7.546807 6.989213 4.639745 2.827341 4.343837 4.085180 5.196203 4.478131 5.794309 3.482291 5.221082 6.543284 3.039447 6.253359 4.214773 8.925116 5.591239 9.912848 1.099387 5.650637 6.634645 2.460125 6.244612 7.337884 3.981992 9.037975 9.206753 6.313947 10.924784 9.963979 9.803216 0.000000 2.477277 7.529632 6.971866 4.624717 2.814782 4.332888 4.070165 5.180462 4.464624 5.777291 3.477668 5.207165 6.526223 3.029298 6.238231 4.211952 8.907005 5.582052 9.892573 1.099362 5.634503 6.614698 2.465326 6.230517 7.320832 3.987694 9.197952 9.012161 6.306325 10.904826 9.779315 9.945888 1.805037 0.000000 2.416563 8.656853 8.345685 6.074288 4.012653 4.967780 5.377296 6.346108 5.945096 7.266717 4.873389 6.093920 7.773537 3.796530 7.655161 5.450534 10.099225 6.863760 10.962860 1.101121 7.087522 8.129455 3.830745 7.034700 8.740502 4.995505 10.357945 10.348845 7.478012 12.017361 10.857296 10.860552 1.809313 1.809363 0.000000 C14H15N3O2S 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 0 274.2336999999998 AuxInfo=1/0/N:19,20,17,18,15,16,10,11,12,9,8,7,13,14,6,4,5,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.1/rA:35SOO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s7;s4;s9;s9;s6s8;s2s3s8;s1s5s6;s10;s11;s2;s15s16;s17;s1;s4;s10;s11;s12;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3349879 0.2104757 0.1295842 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 10159 LenP2D= 31914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.00D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1253.73541418022 -1253.70012113382 0.035293046396 -1253.97661857337 -0.276497439550 -1253.85621613743 0.120402435943 -1254.07366897001 -0.217452832577 -1254.09414604889 -0.020477078881 -1254.09609523247 -0.001949183584 -1254.09667262970 -0.000577397228 -1254.09671167662 -0.000039046915 -1254.09671447349 -0.000002796875 -1254.09682324564 -0.000108772152 -1254.09682312849 0.000000117149 -1254.09682352656 -0.000000398071 -1254.09682364291 -0.000000116343 -1254.09682367421 -0.000000031305 -1254.09682367555 -0.000000001338 -1254.09682367583 -0.000000000280 -1254.09682367586 -0.000000000029 -1254.09682367585 0.000000000008 -1254.09682368 19 1.248966944228e+03 -6.098442460402e+03 2.016661793165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295803. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 8.18D+02 1.56D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 3.04D+02 3.85D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.41D+00 1.36D-01. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.21D-03 4.99D-03. 82 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 3.77D-07 1.16D-04. 19 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.95D-11 7.53D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.18D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 523 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.096 -1.986 276.031 0.105 -0.182 87.853 560.528 2.391 591.419 0.224 -0.535 135.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2702.200S 2018-04-18T07:14:45.000+02:00 -88.10398 -18.81763 -18.77534 -14.04558 -14.01546 -14.00971 -10.04596 -10.01179 -10.00358 -9.96753 -9.96127 -9.95912 -9.94126 -9.92494 -9.91218 -9.91175 -9.90988 -9.90700 -9.90369 -9.90308 -7.70511 -5.72826 -5.72258 -5.71512 -1.02040 -0.94322 -0.93068 -0.88703 -0.82296 -0.77991 -0.75621 -0.72770 -0.70713 -0.68188 -0.67890 -0.64130 -0.61117 -0.59265 -0.57836 -0.55808 -0.54987 -0.53060 -0.50169 -0.48393 -0.48095 -0.46498 -0.44738 -0.44477 -0.41901 -0.41628 -0.41005 -0.40061 -0.39172 -0.38984 -0.38445 -0.37983 -0.37578 -0.36911 -0.35988 -0.35895 -0.35425 -0.33037 -0.32426 -0.31719 -0.31482 -0.30763 -0.30198 -0.28602 -0.26964 -0.26468 -0.26129 -0.24415 -0.23036 -0.21070 -0.21058 -0.19485 -0.10130 -0.07266 -0.04156 -0.02059 -0.01774 -0.00116 0.03114 0.04087 0.07797 0.08381 0.08470 0.09364 0.10269 0.10323 0.11407 0.11835 0.12952 0.13474 0.14756 0.15346 0.15509 0.15671 0.15828 0.16162 0.17272 0.17818 0.18082 0.18254 0.18686 0.19077 0.20885 0.21257 0.22174 0.23379 0.23698 0.24143 0.25545 0.26191 0.26548 0.26587 0.27177 0.27427 0.27549 0.27722 0.27937 0.29052 0.30452 0.31132 0.31168 0.32805 0.33158 0.33319 0.33551 0.34325 0.35377 0.35684 0.36211 0.37090 0.37986 0.38126 0.38562 0.39400 0.40108 0.40708 0.41720 0.41990 0.42466 0.42541 0.43391 0.44034 0.45017 0.46878 0.47089 0.48210 0.49426 0.50653 0.51686 0.53654 0.55069 0.55156 0.56095 0.58017 0.59615 0.59856 0.61844 0.61984 0.62577 0.63481 0.65474 0.66961 0.67516 0.70319 0.70826 0.71155 0.73656 0.75742 0.78463 0.79700 0.82367 0.82536 0.85547 0.85713 0.88571 0.89607 0.90340 0.92062 0.93365 0.94038 0.95641 0.96156 0.96690 1.00069 1.01944 1.03914 1.05293 1.05683 1.07166 1.07300 1.07874 1.08171 1.09614 1.12297 1.14544 1.15296 1.19155 1.21276 1.22259 1.26145 1.27352 1.29783 1.32049 1.39374 1.42743 1.43648 1.48854 1.56289 1.69412 1.75446 5.10995 5.12338 5.19910 7.42932 22.28211 22.34945 22.44128 22.48401 22.54501 22.55115 22.55820 22.56242 22.58725 22.61624 22.63669 22.67941 22.69738 22.77667 31.50810 31.51447 31.55868 41.50662 41.54699 191.68484 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 S O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.297143 -0.279141 -0.323366 -0.457669 -0.031400 0.032738 0.195653 0.010635 0.430965 -0.449043 -0.334814 -0.358957 0.235676 -0.394972 -0.199193 -0.218733 -0.221446 -0.257247 -0.671292 -0.836384 0.374838 0.238721 0.305660 0.284491 0.227820 0.223585 0.231694 0.231957 0.229499 0.214877 0.232605 0.232667 0.276397 0.277240 0.248799 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N N N C C C C C C C C C C C C C C 0.297143 -0.279141 -0.323366 -0.082831 -0.031400 0.032738 0.195653 0.010635 0.430965 -0.210323 -0.029154 -0.074466 0.235676 -0.394972 0.028627 0.004851 0.242204 -0.027749 0.008857 -0.033948 0.00000 -2.21274136e-01 -1.05887254e+00 6.30543057e-03 3.15095862e+02 -1.98615739e+00 2.76030859e+02 1.04756014e-01 -1.82027772e-01 8.78527936e+01 -3.3683 0.0007 0.0015 0.0020 3.0368 4.9143 23.3354 34.5257 45.5584 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 23.2497 34.5090 45.5500 57.4391 70.4059 91.0288 98.3372 106.8707 123.3371 165.5360 175.8024 188.7709 202.2938 239.2964 243.4280 263.3260 297.3572 299.8150 330.7479 354.7742 381.7825 409.3195 433.4719 491.6253 514.3778 514.6312 577.7362 615.8930 646.6346 660.0585 667.9687 697.2954 706.2704 712.3825 767.3978 782.3196 792.9921 797.8844 832.1643 832.8578 844.1053 908.7149 930.0392 938.3685 956.9504 977.3530 981.7512 986.0643 995.4569 999.8260 1010.8812 1026.2911 1042.3416 1086.0523 1112.9929 1135.1741 1137.3414 1170.9165 1185.9263 1194.3310 1244.5730 1247.5853 1284.0111 1299.5646 1322.2387 1337.5916 1356.0419 1369.3867 1383.7053 1402.2348 1414.6902 1435.2526 1440.6158 1451.5960 1457.8207 1464.0240 1472.8406 1486.0753 1489.5754 1524.5297 1569.6699 1584.7438 1615.5915 1647.5695 2997.2642 3012.9008 3019.2940 3072.5888 3094.1723 3109.8844 3120.8114 3130.7931 3143.5611 3144.9984 3147.4821 3165.3599 3168.0960 3206.1453 3212.7647 3.0700 3.6549 3.6463 3.6157 4.6438 4.7892 4.8362 5.4370 3.5821 3.6925 1.0840 6.0199 5.1723 4.9213 1.5347 2.9564 6.2942 5.9309 6.4187 7.8400 4.2969 2.9447 3.6664 8.0902 3.2042 7.1540 8.2935 6.5049 10.6127 6.5408 7.4414 2.0117 8.6167 9.1474 1.7206 5.5664 6.7630 1.1111 5.2821 4.7584 1.2796 1.2251 1.3555 5.4423 1.4442 1.3218 1.2011 5.9774 1.3845 1.2999 2.6259 2.1413 5.7227 1.5552 2.2525 1.4611 5.2542 1.0666 1.1782 4.7285 2.7542 1.1366 2.0948 8.0219 1.4273 1.3919 1.5110 2.1265 4.8320 1.2915 4.5452 3.1156 1.0529 2.8794 1.0858 1.0400 1.0653 1.1054 2.3996 6.2816 7.8567 5.8784 6.1781 1.7761 1.0359 1.0581 1.0281 1.1068 1.0985 1.1029 1.0875 1.0877 1.1038 1.0940 1.1059 1.1004 1.0930 1.0810 1.0933 0.0010 0.0026 0.0045 0.0070 0.0136 0.0234 0.0276 0.0366 0.0321 0.0596 0.0197 0.1264 0.1247 0.1660 0.0536 0.1208 0.3279 0.3141 0.4137 0.5814 0.3690 0.2907 0.4059 1.1521 0.4995 1.1163 1.6310 1.4538 2.6145 1.6790 1.9562 0.5763 2.5324 2.7351 0.5970 2.0072 2.5057 0.4168 2.1551 1.9447 0.5372 0.5960 0.6908 2.8235 0.7792 0.7439 0.6821 3.4243 0.8083 0.7656 1.5810 1.3288 3.6633 1.0808 1.6440 1.1093 4.0044 0.8616 0.9763 3.9740 2.5135 1.0423 2.0349 7.9822 1.4702 1.4673 1.6370 2.3495 5.4508 1.4961 5.3595 3.7813 1.2875 3.5747 1.3596 1.3134 1.3616 1.4383 3.1370 8.6018 11.4052 8.6982 9.5010 2.8406 5.4831 5.6590 5.5221 6.1563 6.1965 6.2845 6.2405 6.2818 6.4267 6.3752 6.4547 6.4960 6.4635 6.5470 6.6487 0.3848 0.1465 1.4861 0.4068 0.3711 0.7880 0.8314 0.2545 3.4012 1.9790 0.0044 0.0170 6.2987 0.6756 1.1848 5.4401 11.5768 4.3500 0.6070 17.9034 4.1403 0.0003 0.2336 12.4210 13.6967 19.3983 11.4093 2.2942 2.0231 4.6554 0.1420 39.3888 0.0051 5.2003 63.1654 0.7154 3.7820 3.3521 1.7690 11.5383 5.0272 34.0690 70.4283 28.9035 8.4954 0.0107 8.9648 1.6724 8.0231 1.0840 7.2118 6.5663 215.5449 10.2600 15.6620 9.1771 698.6719 1.0269 2.5842 40.5254 36.0701 0.0139 425.9771 22.5134 15.1298 104.0448 127.5709 67.0788 33.8177 27.6985 177.9783 93.3436 15.2354 41.9521 25.7508 12.8387 5.5858 2.8382 73.8795 172.7955 1026.7340 146.1922 26.0750 219.7691 22.3795 18.4558 15.2312 6.7975 27.9955 41.5711 6.9545 2.3913 16.8538 23.1396 11.0382 32.9258 2.3363 210.3625 8.4359 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.03 0.00 0.00 -0.09 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