Gaussian 09 GINC-KIMIK2076 CBGUSER 000189468 EM64L-G09RevD.01 24-Oct-2017 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 262.2196999999998 0 1 AuxInfo=1/0/N:17,8,16,18,11,9,13,10,7,15,6,12,14,19,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:30SO1OO1NC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;;s7s10;s1s9s10;s5;s2s7;s13s14;s10;s8;s1s16;s3s4s15;s8;s8;s9;s11;s13;s16;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10244.inp" -scrdir="/scratch/" chk=000189468.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 000189468 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 13 13 14 15 16 16 17 17 17 18 12 18 14 19 30 19 6 8 13 7 9 11 14 17 20 21 12 22 11 12 16 23 15 24 15 19 18 25 26 27 28 29 1.7506 1.7634 1.2123 1.3656 0.9989 1.2202 1.4289 1.4958 1.3798 1.419 1.4108 1.4033 1.497 1.523 1.1162 1.1151 1.384 1.0879 1.3941 1.4218 1.4583 1.0971 1.3741 1.1076 1.4691 1.4625 1.3492 1.0839 1.0985 1.0994 1.098 1.0773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 19 6 6 8 5 5 7 6 6 11 5 5 5 17 17 20 6 6 12 11 11 12 7 7 10 1 1 9 5 5 15 2 2 7 13 13 14 10 10 18 8 8 8 26 26 27 1 1 16 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 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 18 30 8 13 13 7 9 9 11 14 14 17 20 21 20 21 21 12 22 22 12 16 16 10 23 23 9 10 10 15 24 24 7 15 15 14 19 19 18 25 25 26 27 28 27 28 28 16 29 29 4 15 15 92.772 111.6175 120.9344 120.4405 118.3611 118.5927 120.5671 120.8364 120.151 122.187 117.662 111.2877 108.9409 108.8934 110.8642 110.7067 105.9816 117.5184 121.7019 120.7796 118.9053 128.61 112.4846 119.7401 118.9307 121.3293 127.5737 109.5779 122.8484 122.9536 117.1641 119.8756 121.0484 124.9895 113.9621 121.7995 116.879 121.3214 113.6323 120.7759 125.5918 112.2375 112.1426 111.073 106.6903 107.1613 107.2285 111.5332 119.5889 128.8779 119.5558 113.8106 126.6336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 30 30 8 8 13 13 6 6 6 13 13 13 6 6 8 8 5 5 9 9 5 5 7 7 6 6 14 14 6 6 11 11 5 5 5 20 20 20 21 21 21 6 6 22 22 12 12 16 16 11 11 16 16 11 11 12 12 5 5 24 24 2 2 7 7 13 13 14 14 10 10 25 25 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 18 18 19 19 6 6 6 6 8 8 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 17 17 17 17 17 17 17 17 17 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 15 19 19 19 19 18 18 18 18 9 10 16 29 4 15 7 9 7 9 17 20 21 17 20 21 15 24 15 24 11 14 11 14 12 22 12 22 10 23 10 23 2 15 2 15 26 27 28 26 27 28 26 27 28 1 10 1 10 7 23 7 23 1 9 1 9 18 25 18 25 14 19 14 19 13 19 13 19 3 4 3 4 1 29 1 29 179.9523 0.0194 -0.0035 179.9809 0.0617 -179.9801 176.7889 -3.9131 2.7865 -177.9155 -84.8619 37.6742 152.8323 89.2624 -148.2016 -33.0434 -3.0227 177.9193 -177.177 3.765 179.0415 -1.0384 -0.2545 179.6656 -179.0388 0.8705 0.2433 -179.8474 0.1276 -179.8811 -179.7961 0.1952 179.5969 -0.5004 -0.4811 179.4216 -61.8591 58.2305 178.1963 176.7202 -63.1901 56.7757 59.3929 179.4825 -60.5517 179.9597 -0.1155 0.0495 179.9743 0.0002 -179.9909 179.9548 -0.0363 179.9315 -0.0052 -0.0301 -179.9668 -179.9282 0.0765 0.0288 -179.9665 1.3654 -178.6223 -179.6012 0.4111 -179.7098 0.2774 0.392 -179.6208 179.7224 -0.3229 -0.2654 179.6892 -0.0134 -179.9961 179.9816 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 8693 LenP2D= 28417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.06D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00461 0.00984 0.01171 0.01260 0.01336 0.01481 0.01499 0.01553 0.01639 0.01663 0.01778 0.01887 0.01933 0.02007 0.02030 0.02110 0.02112 0.02140 0.02148 0.02206 0.02324 0.04055 0.05124 0.05312 0.05529 0.05706 0.09403 0.12756 0.14409 0.15643 0.16000 0.16000 0.16000 0.16001 0.16002 0.16053 0.16179 0.21305 0.22479 0.22621 0.22978 0.23511 0.24094 0.24579 0.24849 0.24991 0.24999 0.25000 0.25334 0.25674 0.26908 0.29136 0.30079 0.31577 0.32001 0.32054 0.32316 0.32838 0.33180 0.33761 0.33880 0.33958 0.34061 0.35084 0.35529 0.36266 0.36463 0.37151 0.37558 0.39529 0.40452 0.41495 0.41588 0.44482 0.46166 0.47530 0.47696 0.47998 0.49939 0.51811 0.53933 0.82286 0.95557 RFO step: Lambda=-1.39569295D-06. 1 2 0.00114848 0.00000085 0.00000136 0.00000125 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 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 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 3.42623 3.43065 2.40487 2.62770 1.88481 2.39229 2.68581 2.81650 2.58877 2.71871 2.68352 2.66553 2.84384 2.91565 2.08672 2.08460 2.64845 2.06388 2.66477 2.71374 2.74485 2.07027 2.63608 2.06964 2.78574 2.80208 2.59778 2.06443 2.08547 2.08411 2.08741 2.05745 1.56167 1.87702 2.11744 2.09306 2.07166 2.06441 2.11536 2.10340 2.08594 2.14064 2.05661 1.97061 1.89778 1.86946 1.94202 1.91765 1.86176 2.06536 2.12056 2.09726 2.06301 2.25621 1.96396 2.11184 2.04203 2.12932 2.20429 1.94208 2.13682 2.18520 2.03784 2.06014 2.09755 2.19543 1.99020 2.09283 1.98764 2.20271 1.98277 2.15133 2.14908 1.93172 1.95164 1.91621 1.88584 1.88798 1.88871 1.97429 2.05921 2.24968 2.11066 2.00507 2.16745 3.13996 0.00069 -0.00090 3.14081 -0.00104 -3.14158 3.09899 -0.04794 0.00665 -3.14027 -1.37947 0.78471 2.79047 1.71345 -2.40555 -0.39979 -0.00473 3.13952 -3.09835 0.04590 3.13338 -0.00598 -0.00291 3.14090 -3.13166 0.01228 0.00448 -3.13477 0.00033 -3.13983 3.13981 -0.00036 -3.13832 0.00299 0.00547 -3.13641 -1.05921 1.04432 3.14094 3.08432 -1.09534 1.00129 1.02644 3.12997 -1.05659 3.14053 -0.00363 -0.00337 3.13565 0.00057 3.14066 3.14128 -0.00181 3.14050 0.00112 -0.00036 -3.13973 -3.14108 0.00123 -0.00033 -3.14121 0.00166 -3.13737 3.14057 0.00153 3.14059 -0.00390 -0.00070 3.13800 3.13923 -0.00127 0.00038 -3.14012 0.00088 -3.14085 -3.14143 0.00002 -0.00017 -0.00011 -0.00032 0.00000 -0.00005 -0.00003 -0.00013 -0.00005 0.00009 -0.00003 -0.00008 0.00006 0.00015 -0.00013 -0.00008 0.00000 0.00017 0.00007 0.00002 0.00016 0.00019 -0.00001 0.00004 -0.00007 0.00022 0.00023 0.00014 0.00002 0.00007 0.00008 0.00005 0.00006 0.00011 0.00002 -0.00012 0.00001 0.00011 0.00004 -0.00016 0.00012 0.00000 0.00003 -0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00006 -0.00002 -0.00007 -0.00001 0.00007 0.00003 0.00000 -0.00003 -0.00003 0.00004 0.00000 0.00005 -0.00001 -0.00004 0.00004 -0.00007 0.00003 0.00008 -0.00001 -0.00006 -0.00005 0.00010 -0.00004 -0.00006 -0.00008 0.00014 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00011 -0.00004 -0.00007 -0.00001 -0.00002 0.00003 0.00001 0.00006 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 0.00004 0.00003 0.00003 0.00002 0.00002 -0.00006 -0.00006 0.00004 -0.00006 0.00004 -0.00006 -0.00003 -0.00001 -0.00001 0.00001 -0.00030 -0.00024 -0.00032 0.00010 -0.00006 0.00007 -0.00021 -0.00004 0.00015 -0.00001 -0.00003 0.00006 0.00054 -0.00017 -0.00016 -0.00005 0.00025 0.00010 0.00004 0.00027 0.00023 -0.00002 -0.00004 -0.00009 0.00042 0.00046 0.00021 0.00004 0.00009 0.00016 0.00007 0.00011 0.00011 0.00016 0.00036 -0.00010 -0.00030 -0.00008 0.00001 0.00007 -0.00006 0.00032 -0.00026 -0.00014 -0.00003 -0.00003 -0.00021 0.00066 -0.00026 0.00012 -0.00013 0.00001 0.00008 0.00000 -0.00008 0.00005 0.00012 -0.00017 0.00023 0.00003 -0.00026 0.00029 -0.00034 0.00005 0.00028 0.00011 -0.00041 -0.00005 0.00018 -0.00012 -0.00014 -0.00022 0.00036 0.00018 -0.00040 0.00029 0.00002 -0.00005 -0.00004 0.00007 0.00024 -0.00031 0.00043 -0.00057 0.00013 0.00005 -0.00002 0.00005 0.00000 0.00066 -0.00066 0.00070 0.00084 0.00133 0.00147 -0.00172 -0.00210 -0.00243 -0.00233 -0.00271 -0.00305 -0.00093 -0.00058 -0.00034 0.00001 -0.00049 -0.00099 -0.00062 -0.00113 0.00039 0.00061 0.00053 0.00075 0.00022 0.00004 0.00070 0.00052 -0.00113 0.00019 -0.00163 -0.00030 -0.00029 -0.00042 -0.00054 0.00000 -0.00013 -0.00024 0.00003 -0.00009 -0.00021 -0.00012 -0.00005 -0.00033 -0.00026 0.00024 0.00043 -0.00006 0.00012 -0.00027 -0.00033 -0.00002 -0.00008 0.00035 0.00030 0.00006 0.00001 0.00008 0.00021 -0.00027 -0.00014 0.00169 0.00154 0.00028 0.00013 0.00028 -0.00109 0.00042 -0.00095 -0.00007 -0.00001 -0.00002 0.00004 -0.00061 -0.00042 -0.00030 -0.00018 -0.00009 -0.00030 -0.00003 -0.00008 0.00007 -0.00014 -0.00010 0.00005 0.00003 -0.00034 -0.00007 0.00008 0.00007 0.00006 -0.00002 0.00012 0.00029 -0.00002 0.00001 -0.00009 0.00040 0.00021 0.00002 -0.00001 0.00009 0.00006 0.00006 -0.00002 0.00029 0.00010 -0.00069 0.00008 0.00055 0.00017 -0.00054 0.00037 0.00000 -0.00017 0.00017 -0.00009 -0.00003 0.00037 -0.00032 0.00011 -0.00002 -0.00037 0.00004 0.00033 0.00014 -0.00009 -0.00005 -0.00023 0.00016 0.00008 -0.00001 -0.00008 0.00009 -0.00011 -0.00017 0.00028 0.00001 -0.00011 0.00010 -0.00007 0.00015 -0.00008 -0.00010 -0.00050 0.00060 -0.00002 0.00037 -0.00005 -0.00010 -0.00009 -0.00013 -0.00006 -0.00016 0.00022 -0.00001 0.00044 -0.00042 -0.00069 -0.00127 0.00155 0.00073 0.00064 0.00013 -0.00218 -0.00243 -0.00066 -0.00090 0.00269 0.00220 0.00235 0.00117 0.00068 0.00084 -0.00020 0.00002 0.00131 0.00154 0.00005 0.00007 0.00030 0.00032 0.00004 -0.00083 -0.00022 -0.00108 -0.00012 -0.00013 -0.00014 -0.00015 0.00149 0.00123 0.00151 0.00126 0.00005 0.00017 0.00021 0.00039 0.00051 0.00055 0.00054 0.00065 0.00069 -0.00069 -0.00004 0.00016 0.00081 -0.00013 -0.00012 -0.00011 -0.00011 0.00078 0.00022 0.00076 0.00020 0.00040 -0.00043 0.00042 -0.00041 0.00165 0.00129 0.00142 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0.00098 0.00155 -0.00044 -0.00092 -0.00032 -0.00080 0.00043 -0.00022 0.00031 -0.00034 0.00010 -0.00008 0.00056 0.00038 0.00036 0.00142 -0.00011 0.00095 -0.00024 -0.00025 -0.00033 0.00039 0.00038 0.00030 0.00057 0.00056 0.00048 -0.00081 -0.00009 -0.00017 0.00055 0.00011 0.00030 -0.00018 0.00002 0.00051 -0.00012 0.00075 0.00012 0.00075 -0.00013 0.00048 -0.00041 0.00173 0.00151 0.00115 0.00092 -0.00061 -0.00036 -0.00175 -0.00149 0.00059 -0.00131 0.00035 -0.00155 -0.00149 -0.00050 -0.00061 0.00038 3.42533 3.42999 2.40424 2.62762 1.88466 2.39207 2.68557 2.81638 2.58899 2.71856 2.68339 2.66564 2.84441 2.91514 2.08649 2.08463 2.64876 2.06404 2.66479 2.71414 2.74537 2.07023 2.63605 2.06946 2.78655 2.80275 2.59801 2.06446 2.08565 2.08434 2.08753 2.05754 1.56208 1.87728 2.11711 2.09305 2.07191 2.06451 2.11483 2.10384 2.08588 2.14079 2.05651 1.97037 1.89773 1.86980 1.94150 1.91842 1.86148 2.06511 2.12047 2.09760 2.06323 2.25612 1.96383 2.11166 2.04230 2.12923 2.20450 1.94203 2.13665 2.18538 2.03734 2.06046 2.09784 2.19545 1.98990 2.09271 1.98796 2.20251 1.98254 2.15061 2.15004 1.93188 1.95162 1.91645 1.88576 1.88785 1.88854 1.97430 2.05930 2.24959 2.11108 2.00494 2.16716 3.13932 -0.00060 0.00070 3.14154 0.00026 3.14107 3.09751 -0.04953 0.00733 -3.13971 -1.37850 0.78480 2.79039 1.71229 -2.40759 -0.40200 -0.00586 3.13896 -3.09737 0.04745 3.13295 -0.00690 -0.00324 3.14010 -3.13123 0.01206 0.00480 -3.13510 0.00044 -3.13991 3.14037 0.00002 -3.13796 0.00442 0.00535 -3.13546 -1.05945 1.04407 3.14062 3.08471 -1.09496 1.00159 1.02701 3.13053 -1.05611 3.13972 -0.00372 -0.00355 3.13620 0.00068 3.14096 3.14110 -0.00180 3.14100 0.00101 0.00039 -3.13961 -3.14033 0.00109 0.00015 3.14157 0.00339 -3.13587 -3.14147 0.00245 3.13998 -0.00425 -0.00245 3.13651 3.13982 -0.00258 0.00073 3.14151 -0.00062 -3.14136 3.14114 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000066 0.005156 0.001149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.711590e-06 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 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 13 13 14 15 16 16 17 17 17 18 12 18 14 19 30 19 6 8 13 7 9 11 14 17 20 21 12 22 11 12 16 23 15 24 15 19 18 25 26 27 28 29 1.8131 1.8154 1.2726 1.3905 0.9974 1.2659 1.4213 1.4904 1.3699 1.4387 1.4201 1.4105 1.5049 1.5429 1.1042 1.1031 1.4015 1.0922 1.4101 1.4361 1.4525 1.0955 1.395 1.0952 1.4741 1.4828 1.3747 1.0924 1.1036 1.1029 1.1046 1.0888 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 12 19 6 6 8 5 5 7 6 6 11 5 5 5 17 17 20 6 6 12 11 11 12 7 7 10 1 1 9 5 5 15 2 2 7 13 13 14 10 10 18 8 8 8 26 26 27 1 1 16 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 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 18 30 8 13 13 7 9 9 11 14 14 17 20 21 20 21 21 12 22 22 12 16 16 10 23 23 9 10 10 15 24 24 7 15 15 14 19 19 18 25 25 26 27 28 27 28 28 16 29 29 4 15 15 89.4773 107.5454 121.3203 119.9237 118.6973 118.2821 121.2012 120.5159 119.5154 122.6497 117.8348 112.9074 108.735 107.1123 111.2696 109.873 106.6711 118.3366 121.4991 120.1642 118.2018 129.2714 112.5268 120.9994 116.9995 122.001 126.2965 111.2729 122.4305 125.2027 116.7599 118.0372 120.1807 125.789 114.0303 119.9105 113.8831 126.2063 113.6045 123.2624 123.1331 110.6795 111.8209 109.7908 108.0505 108.1735 108.2154 113.1185 117.9843 128.8972 120.9321 114.8823 124.1856 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 18 18 12 12 30 30 8 8 13 13 6 6 6 13 13 13 6 6 8 8 5 5 9 9 5 5 7 7 6 6 14 14 6 6 11 11 5 5 5 20 20 20 21 21 21 6 6 22 22 12 12 16 16 11 11 16 16 11 11 12 12 5 5 24 24 2 2 7 7 13 13 14 14 10 10 25 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 12 12 18 18 19 19 6 6 6 6 8 8 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 17 17 17 17 17 17 17 17 17 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 15 19 19 19 19 18 18 18 9 10 16 29 4 15 7 9 7 9 17 20 21 17 20 21 15 24 15 24 11 14 11 14 12 22 12 22 10 23 10 23 2 15 2 15 26 27 28 26 27 28 26 27 28 1 10 1 10 7 23 7 23 1 9 1 9 18 25 18 25 14 19 14 19 13 19 13 19 3 4 3 4 1 29 1 179.9065 0.0396 -0.0516 179.9553 -0.0597 180.0006 177.5588 -2.7468 0.3811 -179.9244 -79.0378 44.9605 159.8822 98.1736 -137.8281 -22.9064 -0.2711 179.8812 -177.5225 2.6298 179.5296 -0.3428 -0.167 179.9606 -179.4308 0.7035 0.2568 -179.6088 0.0191 -179.8991 179.8977 -0.0205 -179.8122 0.1715 0.3133 -179.703 -60.6882 59.8351 179.9629 176.7184 -62.7583 57.3695 58.8108 179.3341 -60.5381 179.9393 -0.2077 -0.1932 179.6598 0.0325 179.9465 179.982 -0.104 179.9372 0.0643 -0.0205 -179.8934 -179.9709 0.0703 -0.0191 180.0221 0.0953 -179.7583 -180.0588 0.0876 179.9426 -0.2233 -0.0401 179.794 179.8645 -0.0729 0.0218 180.0843 0.0503 -179.9576 180.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 262.2196999999998 AuxInfo=1/0/N:17,8,16,18,11,9,13,10,7,15,6,12,14,19,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:30SO1OO1NC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;;s7s10;s1s9s10;s5;s2s7;s13s14;s10;s8;s1s16;s3s4s15;s8;s8;s9;s11;s13;s16;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.643711 0.000000 8.778395 2.547724 0.000000 9.144565 4.155901 2.235592 0.000000 5.281254 4.112331 4.788126 4.202175 0.000000 4.073453 3.646769 5.076699 5.091037 1.428927 0.000000 4.512286 2.362777 4.266237 4.886277 2.448686 1.418972 0.000000 5.566772 5.605797 6.079681 5.073043 1.495755 2.544903 3.829760 0.000000 2.816875 4.822772 6.467633 6.466328 2.466294 1.410806 2.460924 2.917336 0.000000 2.598857 4.174778 6.509418 7.305651 4.235971 2.807649 2.419471 5.190050 2.464104 0.000000 3.928160 2.781285 5.158167 6.139067 3.738195 2.446023 1.403293 4.990287 2.846987 1.394138 0.000000 1.750565 4.992879 7.041019 7.414269 3.708336 2.389605 2.777638 4.300807 1.384023 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7.592815 5.518863 8.605073 0.000000 4.946484 6.104443 6.862994 6.008078 2.137088 2.700036 4.085607 1.116233 2.581034 4.987152 5.047239 3.907962 3.329561 4.915007 4.514904 6.254546 2.185529 6.350678 5.727381 0.000000 6.574582 6.052648 6.116965 4.777578 2.135643 3.410516 4.561262 1.115121 3.927663 6.130853 5.812852 5.301895 2.598344 4.861687 3.956528 7.522106 2.182686 7.831632 4.822019 1.781823 0.000000 3.042108 5.792737 7.218034 6.919555 2.726332 2.187958 3.455447 2.572001 1.087947 3.447929 3.934835 2.154121 4.099611 4.737471 4.908938 4.547391 3.032883 4.490452 6.327646 1.952565 3.579173 0.000000 4.772935 2.441808 4.982574 6.334865 4.606719 3.433549 2.159290 5.951705 3.943939 2.176686 1.097144 3.434065 4.834760 2.654351 4.103954 2.881752 6.553069 4.180518 5.148180 6.080145 6.709947 5.031846 0.000000 7.404241 4.524728 3.960016 2.497204 2.127503 3.424126 3.915315 2.618092 4.592030 6.127772 5.318560 5.794874 1.107622 3.488463 2.152061 7.585083 3.311745 8.257209 2.609859 3.598645 2.316157 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74102 1.22738 0.97746 1.00707 1.08776 0.83409 1.79248 1.79753 1.80754 0.21120 0.21009 0.20923 0.63158 0.70053 0.81927 0.31749 0.47261 0.85319 1.13243 0.85922 0.97257 0.84008 1.34479 1.07879 0.98776 0.42586 0.19133 0.34220 1.13234 0.85935 0.95553 0.88279 1.11444 1.08833 1.25599 0.31247 0.28618 0.50486 1.13243 0.85927 0.96826 0.83739 1.14333 1.22581 1.04695 0.27507 0.39122 0.38172 1.15917 0.83105 0.82081 0.73645 0.97613 0.96859 1.13686 0.05083 0.09060 0.40370 1.17434 0.81384 0.76074 0.33257 0.86296 0.90433 0.82245 -0.06619 -0.15183 0.19342 1.17428 0.81372 0.74797 0.47658 0.93402 0.89880 0.80402 -0.04218 -0.18633 0.24225 1.17433 0.81426 0.73484 0.64911 0.96757 0.74047 0.92089 0.20408 0.05911 0.10983 1.17422 0.81402 0.74114 0.52243 0.90457 0.94631 0.81967 0.03543 0.16078 0.24215 1.17431 0.81384 0.75538 0.40487 0.93866 0.89103 0.80323 -0.18079 -0.44520 0.19957 1.17433 0.81388 0.74935 0.60795 0.92202 0.96678 0.73954 0.17780 0.23151 0.20888 1.17429 0.81371 0.73436 0.77740 0.87679 0.93979 0.82115 0.00607 0.08043 0.27755 1.17440 0.81389 0.76289 0.52811 0.86087 0.96908 0.75319 0.14081 0.11590 0.19569 1.17441 0.81366 0.78053 0.29725 0.92974 0.88460 0.73768 0.04121 0.08845 0.16735 1.17419 0.81387 0.74215 0.46235 0.89861 0.91122 0.85759 -0.06008 -0.13172 0.26298 1.17433 0.81406 0.75341 0.47112 0.89681 0.94988 0.79556 0.02191 0.16831 0.22631 1.17420 0.81438 0.72641 0.67586 0.93887 0.92049 0.87078 0.23675 0.19783 0.11751 1.17436 0.81410 0.75802 0.63810 0.98333 0.83052 0.82085 0.19191 0.03608 0.29099 1.17450 0.81381 0.80403 0.19043 0.93730 0.80849 0.75136 0.15934 0.08786 0.16853 0.51153 0.26027 0.50937 0.25439 0.51707 0.23190 0.50618 0.19746 0.50239 0.21647 0.51409 0.22026 0.51122 0.24518 0.51118 0.24248 0.51055 0.25871 0.51100 0.21172 0.47140 0.15174 3.5865 4.6972 -0.1350 5.9114 -116.4502 -105.0372 -118.9118 -6.4741 0.2766 -1.4018 -2.9838 8.4292 -5.4455 -6.4741 0.2766 -1.4018 -1.2250 17.5432 11.1644 -32.3340 -85.4083 15.0344 -46.6318 -10.0432 -0.2449 -3.2330 -5579.3718 -1947.1940 -209.3600 80.0623 -39.7917 -126.7805 -13.7703 -28.8296 3.4679 -1166.0330 -1058.9476 -382.6211 -16.1787 2.9744 -11.1247 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 0 262.2196999999998 AuxInfo=1/0/N:17,8,16,18,11,9,13,10,7,15,6,12,14,19,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:30SO1OO1NC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;;s7s10;s1s9s10;s5;s2s7;s13s14;s10;s8;s1s16;s3s4s15;s8;s8;s9;s11;s13;s16;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.778304 0.000000 9.043446 2.788237 0.000000 9.219790 4.361048 2.312108 0.000000 5.348817 4.195604 4.866263 4.132162 0.000000 4.155173 3.724787 5.210976 5.071437 1.421270 0.000000 4.617941 2.410355 4.426830 4.925260 2.455091 1.438680 0.000000 5.624155 5.684127 6.117172 4.936030 1.490425 2.538435 3.838053 0.000000 2.873998 4.892435 6.615929 6.445573 2.475417 1.420055 2.482164 2.932871 0.000000 2.690501 4.217287 6.725718 7.378734 4.266511 2.845903 2.454981 5.225082 2.486983 0.000000 4.027068 2.807156 5.361259 6.214641 3.745006 2.461488 1.410537 4.999171 2.854668 1.410135 0.000000 1.813083 5.058793 7.235778 7.444722 3.736293 2.422820 2.815817 4.333860 1.401499 1.436051 2.442271 0.000000 6.555055 3.676310 3.656077 2.768309 1.369916 2.416445 2.787464 2.461476 3.719762 5.065706 4.197969 4.838972 0.000000 6.118203 1.272602 2.939516 3.794243 2.924041 2.582754 1.504896 4.412015 3.877250 3.809419 2.497322 4.320106 2.483908 0.000000 6.932253 2.446795 2.422251 2.431204 2.454749 2.884531 2.498921 3.786367 4.304543 4.953893 3.790248 5.127214 1.394952 1.474148 0.000000 2.673065 5.256703 7.924793 8.760678 5.707266 4.286179 3.845098 6.591910 3.728786 1.452511 2.586758 2.402143 6.513381 5.083873 6.329515 0.000000 5.798632 6.414158 6.871074 5.671240 2.528256 3.293249 4.554911 1.542896 3.420503 5.687356 5.594847 4.714344 3.391945 5.186839 4.622991 6.967883 0.000000 1.815424 6.503201 9.083669 9.701822 6.255384 4.879982 4.799170 6.875032 3.945779 2.366144 3.730029 2.554012 7.255727 6.175145 7.291048 1.374688 7.133285 0.000000 8.413825 3.098602 1.390517 1.265947 3.725983 4.353897 3.922773 4.849249 5.771635 6.364290 5.118486 6.606919 2.412361 2.637073 1.482799 7.696828 5.630844 8.720216 0.000000 5.098060 6.170274 6.864999 5.801112 2.120836 2.729004 4.116377 1.104243 2.681824 5.087307 5.096288 4.025319 3.265683 4.922943 4.498868 6.361657 2.199082 6.482993 5.648039 0.000000 6.668032 6.080758 6.035874 4.507681 2.098998 3.392879 4.540923 1.103121 3.961802 6.170761 5.806987 5.355030 2.517216 4.826426 3.904573 7.564766 2.180493 7.900159 4.684981 1.770629 0.000000 3.067453 5.872535 7.351266 6.871951 2.741801 2.197733 3.480894 2.597229 1.092157 3.471374 3.946680 2.166854 4.104426 4.775898 4.958121 4.568135 2.931286 4.513126 6.367928 2.097340 3.641221 0.000000 4.886496 2.409674 5.175649 6.419864 4.596876 3.436777 2.143106 5.945256 3.949394 2.196824 1.095540 3.455695 4.799716 2.634545 4.089529 2.916685 6.550497 4.237396 5.223812 6.108675 6.678569 5.041527 0.000000 7.449407 4.575325 3.922244 2.351492 2.104094 3.390894 3.882390 2.600188 4.577955 6.128041 5.292806 5.797106 1.095206 3.468829 2.140467 7.579371 3.457338 8.268385 2.540080 3.501643 2.201789 4.770177 5.881238 0.000000 3.726459 5.271176 8.037230 9.137450 6.458225 5.049616 4.340232 7.470206 4.692066 2.245855 2.949687 3.433230 7.109664 5.360977 6.726661 1.092448 7.874917 2.173685 7.996875 7.306277 8.404665 5.595046 2.863451 8.198546 0.000000 6.591697 6.282906 6.431477 5.147221 2.806578 3.708926 4.749887 2.191124 4.130885 6.163605 5.873875 5.376939 3.259649 5.111291 4.392968 7.477055 1.103585 7.777727 5.203932 3.112892 2.521494 3.848313 6.723265 3.171572 8.301289 0.000000 4.965350 6.346149 7.206014 6.314835 2.817164 3.090017 4.318846 2.204957 2.897408 5.042375 5.139056 4.020283 3.865141 5.181805 4.918870 6.219174 1.102865 6.296396 6.081050 2.584794 3.109260 2.418825 6.124201 4.188706 7.148604 1.785628 0.000000 6.322713 7.487233 7.833262 6.443117 3.471908 4.261860 5.589003 2.180548 4.194667 6.570598 6.594819 5.466465 4.312717 6.245790 5.614710 7.792511 1.104608 7.812763 6.543152 2.521196 2.519649 3.476092 7.583182 4.202378 8.750590 1.788429 1.788320 0.000000 2.517153 7.475283 10.107795 10.782538 7.331455 5.964227 5.870692 7.899080 4.983996 3.422647 4.746661 3.610071 8.344148 7.219860 8.366836 2.225933 8.106268 1.088754 9.786631 7.459861 8.930944 5.463085 5.141037 9.354034 2.656317 8.770682 7.230610 8.732912 0.000000 10.016431 3.754307 0.997400 2.345801 5.641520 6.117724 5.405260 6.788637 7.533007 7.721650 6.358656 8.205700 4.350177 3.928260 3.260670 8.920885 7.518839 10.080576 1.940241 7.577271 6.579454 8.218780 6.155250 4.402853 9.018557 7.000332 7.939521 8.429011 11.105174 0.000000 0.6440699 0.2084519 0.1600743 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 8668 LenP2D= 28245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.37D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1217.01986373194 -1216.44735668691 0.572507045035 -1217.00272900229 -0.555372315378 -1217.33907740245 -0.336348400168 -1217.40565945637 -0.066582053917 -1217.45566889442 -0.050009438051 -1217.46232414205 -0.006655247627 -1217.46371965166 -0.001395509612 -1217.46382432836 -0.000104676699 -1217.46384721099 -0.000022882633 -1217.46384970491 -0.000002493916 -1217.46385385147 -0.000004146564 -1217.46385426322 -0.000000411752 -1217.46385402546 0.000000237763 -1217.46385442190 -0.000000396438 -1217.46385444462 -0.000000022718 -1217.46385444580 -0.000000001181 -1217.46385444587 -0.000000000070 -1217.46385444591 -0.000000000039 -1217.46385444589 0.000000000014 -1217.46385445 20 1.213533833234e+03 -5.807761522150e+03 1.902026006143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41105205e+00 1.84800829e+00 -5.31021517e-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 16 8 8 8 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 0.027465419 0.038191131 -0.003874496 -0.002795916 -0.083527684 0.009718468 -0.001266231 -0.030135580 0.003435658 -0.048473283 0.049135224 -0.006322022 -0.003141849 0.004263408 -0.001289037 -0.009186791 0.014586966 -0.003412092 -0.003939240 -0.007211413 0.001059467 0.001677919 -0.001760925 -0.011054926 -0.005783265 0.008058593 -0.001026187 0.009005460 -0.012157968 0.001595017 -0.003682874 -0.006114123 0.000793111 -0.001168273 -0.009118876 0.001141104 0.006054425 0.015235899 -0.003893350 0.012159025 0.071911203 -0.008511522 -0.000953064 -0.009278902 0.001811669 -0.027141434 -0.015390052 0.001171789 0.001790879 0.005128646 0.008801835 0.011386257 -0.000986404 0.000404508 0.024189716 -0.024111513 0.003392120 -0.007720971 -0.002078641 0.003263152 0.004031552 -0.005057460 0.003857426 0.001224558 0.002149914 0.000360418 -0.002437680 0.001932321 -0.000315678 0.006375292 -0.005028494 0.000309091 0.003111991 -0.005644771 0.000771660 -0.004376095 -0.001684281 -0.000038775 0.003268063 -0.002018067 0.000176770 0.000530555 0.004721772 -0.001817344 0.007401198 -0.000562695 0.000241653 0.002394657 0.006552772 -0.000749488 0.083527684 0.016537854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1217.48251237013 -1217.48263465700 -0.000122286877 -1217.48263520553 -0.000000548524 -1217.48263532913 -0.000000123599 -1217.48263575750 -0.000000428369 -1217.48263576780 -0.000000010305 -1217.48263576834 -0.000000000542 -1217.48263576847 -0.000000000125 -1217.48263576849 -0.000000000020 -1217.48263576847 0.000000000016 -1217.48263577 10 1.212580619333e+03 -5.769581275829e+03 1.883420275669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.129939 -18.797433 -18.750366 -18.727350 -14.089457 -10.029848 -9.981713 -9.979935 -9.975000 -9.974265 -9.962219 -9.948616 -9.938876 -9.937206 -9.930833 -9.928961 -9.927090 -9.923273 -9.918884 -7.731342 -5.753559 -5.748892 -5.742167 -1.005809 -0.935106 -0.923351 -0.918727 -0.831957 -0.778215 -0.759270 -0.723459 -0.710893 -0.690889 -0.670874 -0.621638 -0.611479 -0.595018 -0.558687 -0.552441 -0.528870 -0.503069 -0.492195 -0.478226 -0.445016 -0.435190 -0.433207 -0.429698 -0.414191 -0.406824 -0.398811 -0.392681 -0.389679 -0.382884 -0.377974 -0.364277 -0.356733 -0.351489 -0.345357 -0.342492 -0.328549 -0.325200 -0.323948 -0.312362 -0.299972 -0.270298 -0.261354 -0.240064 -0.225011 -0.218233 -0.199554 -0.186108 -0.096782 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22732 0.97827 1.00671 1.09121 0.85491 1.79133 1.79622 1.80778 0.21158 0.21053 0.20945 0.61335 0.67967 0.81818 0.34699 0.48319 0.87211 1.13254 0.85915 0.97569 0.86620 1.33957 1.03558 0.98970 0.45007 0.21569 0.36023 1.13241 0.85928 0.96026 0.89527 1.08579 1.09066 1.25870 0.28456 0.31262 0.50365 1.13252 0.85919 0.97175 0.86012 1.15437 1.17741 1.04640 0.31850 0.37486 0.39529 1.15916 0.83103 0.82346 0.72536 0.98317 0.97505 1.12935 0.04295 0.08677 0.39885 1.17435 0.81387 0.75917 0.35368 0.85989 0.89943 0.82218 -0.06322 -0.14362 0.19643 1.17432 0.81377 0.74751 0.48779 0.92715 0.89105 0.79955 -0.05521 -0.18153 0.24362 1.17432 0.81425 0.73634 0.64385 0.97529 0.73739 0.92150 0.19620 0.05690 0.11630 1.17425 0.81403 0.74181 0.53505 0.89783 0.94272 0.81377 0.02389 0.16303 0.24937 1.17433 0.81387 0.75547 0.41684 0.93360 0.88727 0.79905 -0.19968 -0.45585 0.20068 1.17435 0.81389 0.74928 0.61682 0.91267 0.96793 0.73740 0.16943 0.23142 0.21054 1.17439 0.81373 0.73155 0.81017 0.85275 0.92303 0.80876 0.02742 0.07811 0.27619 1.17440 0.81389 0.76517 0.52244 0.86926 0.96610 0.74730 0.14633 0.12707 0.19559 1.17451 0.81372 0.77760 0.34803 0.91489 0.86580 0.72534 0.04956 0.07188 0.18056 1.17424 0.81392 0.74090 0.48230 0.88778 0.89926 0.85373 -0.08400 -0.14438 0.26413 1.17436 0.81409 0.75358 0.49091 0.89196 0.94317 0.79014 0.02360 0.16357 0.23096 1.17423 0.81439 0.72533 0.68754 0.93601 0.91286 0.86672 0.22926 0.19224 0.12381 1.17446 0.81411 0.75725 0.65084 0.96993 0.80478 0.80757 0.19161 0.04562 0.29627 1.17461 0.81384 0.80224 0.24975 0.92022 0.79291 0.73405 0.15396 0.07766 0.17804 0.51505 0.25049 0.51430 0.25178 0.51538 0.22766 0.50560 0.19456 0.50642 0.20752 0.50964 0.22622 0.50868 0.25167 0.51035 0.24461 0.50783 0.26293 0.50708 0.22664 0.47456 0.14852 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 S O O O 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 0.260143 -0.224417 -0.383203 -0.290420 -0.155159 0.327838 0.151990 -0.372341 -0.355759 0.674414 -0.583734 -0.496098 -0.327566 0.078109 0.112123 -0.276328 -0.662382 -0.512443 0.102717 0.234465 0.233920 0.256961 0.299845 0.286062 0.264135 0.239647 0.245033 0.229243 0.266286 0.376918 0.00000 1.43409149e+00 2.04143571e+00 -7.50537817e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6451 5.1888 -0.1908 6.3440 -114.4395 -107.5500 -119.7850 -7.1968 0.3292 -1.0752 -0.5147 6.3749 -5.8602 -7.1968 0.3292 -1.0752 -10.1341 27.4464 9.9792 -23.3482 -87.1616 15.3574 -47.1712 -10.0278 -1.2970 -5.1081 -5595.5729 -2000.9887 -210.2552 77.6310 -59.6263 -188.9718 -14.7918 -50.0166 -0.4768 -1221.5709 -1097.5666 -389.6527 -10.1194 0.0211 -22.2153 0 -1217.4826358 5.673E-9 1.308E-4 -0.3826607,4.739545,-4.3568843,-5.3506314,0.2447621,-0.7994024 C01 [X(C14H11N1O3S1)] 1.4340915 2.0414357 -0.0750538 @ -0.000160981 -0.000213791 -0.000035231 -0.000009953 0.000315290 -0.000086019 -0.000011489 0.000001872 0.000068009 0.000070532 0.000043134 0.000093636 0.000117059 0.000099214 -0.000142469 0.000027220 -0.000061988 0.000045046 0.000046005 0.000206756 -0.000119183 0.000030431 0.000026361 0.000133030 -0.000215439 0.000136162 0.000012175 -0.000206785 -0.000046756 0.000002602 -0.000003135 -0.000101430 -0.000009978 0.000325380 0.000128245 0.000024413 -0.000064324 -0.000076477 0.000091618 0.000056335 -0.000570675 0.000315809 -0.000012009 0.000238093 -0.000057736 0.000206942 -0.000197762 -0.000026020 0.000010864 -0.000108099 -0.000199999 0.000021140 0.000282255 0.000012946 -0.000324516 -0.000163614 -0.000234159 -0.000044599 0.000004905 0.000074942 0.000029406 -0.000002205 -0.000052274 -0.000029125 0.000075274 -0.000025539 0.000019908 0.000008405 -0.000001348 0.000086118 -0.000001670 0.000026806 -0.000101220 -0.000028323 -0.000005434 -0.000048278 -0.000007031 0.000049486 0.000069306 -0.000014397 0.000034352 0.000006892 0.000049918 0.000012336 0.000053323 -0.000014383 0.000001210 0.000054991 -0.000007281 -0.000003026 262.2196999999998 AuxInfo=1/0/N:17,8,16,18,11,9,13,10,7,15,6,12,14,19,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:30SO1OO1NC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;;s7s10;s1s9s10;s5;s2s7;s13s14;s10;s8;s1s16;s3s4s15;s8;s8;s9;s11;s13;s16;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000189468 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.2196999999998 0 1 AuxInfo=1/0/N:17,8,16,18,11,9,13,10,7,15,6,12,14,19,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:30SO1OO1NC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;;s7s10;s1s9s10;s5;s2s7;s13s14;s10;s8;s1s16;s3s4s15;s8;s8;s9;s11;s13;s16;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10732.inp" -scrdir="/scratch/" chk=000189468-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 000189468 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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| 0.000593 0.000142 0.018024 0.004987 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.627414e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.0977752938 220 512 220 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 262.2196999999998 AuxInfo=1/0/N:17,8,16,18,11,9,13,10,7,15,6,12,14,19,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:30SO1OO1NC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;;s7s10;s1s9s10;s5;s2s7;s13s14;s10;s8;s1s16;s3s4s15;s8;s8;s9;s11;s13;s16;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.778304 0.000000 9.043446 2.788237 0.000000 9.219789 4.361048 2.312109 0.000000 5.348817 4.195604 4.866263 4.132161 0.000000 4.155173 3.724788 5.210976 5.071436 1.421270 0.000000 4.617941 2.410356 4.426830 4.925260 2.455091 1.438680 0.000000 5.624155 5.684128 6.117172 4.936029 1.490425 2.538434 3.838053 0.000000 2.873998 4.892435 6.615929 6.445573 2.475417 1.420055 2.482164 2.932871 0.000000 2.690501 4.217287 6.725718 7.378734 4.266511 2.845903 2.454981 5.225082 2.486984 0.000000 4.027067 2.807156 5.361259 6.214641 3.745007 2.461488 1.410537 4.999171 2.854668 1.410134 0.000000 1.813082 5.058793 7.235779 7.444722 3.736293 2.422821 2.815817 4.333860 1.401500 1.436051 2.442271 0.000000 6.555054 3.676310 3.656078 2.768309 1.369915 2.416444 2.787464 2.461476 3.719761 5.065706 4.197969 4.838972 0.000000 6.118203 1.272602 2.939516 3.794243 2.924041 2.582754 1.504896 4.412014 3.877249 3.809418 2.497322 4.320106 2.483908 0.000000 6.932253 2.446795 2.422251 2.431204 2.454749 2.884532 2.498921 3.786367 4.304542 4.953892 3.790248 5.127214 1.394953 1.474147 0.000000 2.673065 5.256704 7.924793 8.760678 5.707266 4.286180 3.845098 6.591911 3.728787 1.452512 2.586758 2.402143 6.513381 5.083873 6.329515 0.000000 5.798631 6.414158 6.871075 5.671240 2.528256 3.293249 4.554911 1.542895 3.420502 5.687356 5.594846 4.714343 3.391945 5.186839 4.622991 6.967883 0.000000 1.815423 6.503201 9.083669 9.701822 6.255384 4.879982 4.799169 6.875031 3.945779 2.366144 3.730028 2.554011 7.255727 6.175145 7.291047 1.374688 7.133285 0.000000 8.413825 3.098602 1.390517 1.265946 3.725983 4.353898 3.922774 4.849249 5.771635 6.364291 5.118487 6.606920 2.412361 2.637074 1.482799 7.696829 5.630844 8.720216 0.000000 5.098061 6.170274 6.864999 5.801111 2.120837 2.729003 4.116377 1.104243 2.681824 5.087307 5.096288 4.025320 3.265682 4.922943 4.498868 6.361658 2.199081 6.482993 5.648039 0.000000 6.668033 6.080758 6.035874 4.507680 2.098998 3.392879 4.540923 1.103122 3.961802 6.170762 5.806988 5.355031 2.517215 4.826426 3.904573 7.564766 2.180493 7.900159 4.684980 1.770629 0.000000 3.067453 5.872535 7.351266 6.871950 2.741801 2.197733 3.480894 2.597229 1.092157 3.471374 3.946680 2.166854 4.104425 4.775897 4.958121 4.568136 2.931285 4.513126 6.367928 2.097340 3.641221 0.000000 4.886496 2.409674 5.175648 6.419863 4.596875 3.436776 2.143106 5.945255 3.949393 2.196824 1.095540 3.455695 4.799715 2.634544 4.089528 2.916685 6.550496 4.237396 5.223812 6.108674 6.678568 5.041526 0.000000 7.449406 4.575325 3.922245 2.351492 2.104093 3.390894 3.882390 2.600187 4.577954 6.128040 5.292807 5.797106 1.095206 3.468829 2.140468 7.579372 3.457338 8.268384 2.540081 3.501642 2.201788 4.770176 5.881237 0.000000 3.726459 5.271177 8.037230 9.137450 6.458226 5.049617 4.340232 7.470206 4.692066 2.245855 2.949687 3.433231 7.109664 5.360977 6.726661 1.092448 7.874917 2.173685 7.996875 7.306278 8.404665 5.595046 2.863452 8.198547 0.000000 6.591697 6.282906 6.431477 5.147221 2.806578 3.708926 4.749887 2.191124 4.130884 6.163605 5.873875 5.376939 3.259649 5.111291 4.392969 7.477056 1.103585 7.777726 5.203932 3.112892 2.521494 3.848312 6.723264 3.171572 8.301290 0.000000 4.965351 6.346149 7.206013 6.314834 2.817164 3.090017 4.318846 2.204957 2.897407 5.042375 5.139055 4.020283 3.865140 5.181804 4.918870 6.219174 1.102865 6.296396 6.081049 2.584795 3.109260 2.418826 6.124200 4.188706 7.148604 1.785627 0.000000 6.322713 7.487233 7.833262 6.443117 3.471908 4.261860 5.589003 2.180548 4.194667 6.570598 6.594819 5.466465 4.312717 6.245790 5.614711 7.792512 1.104609 7.812763 6.543152 2.521195 2.519649 3.476092 7.583182 4.202377 8.750590 1.788429 1.788320 0.000000 2.517153 7.475283 10.107794 10.782537 7.331455 5.964227 5.870692 7.899080 4.983996 3.422647 4.746660 3.610070 8.344148 7.219860 8.366836 2.225933 8.106267 1.088754 9.786631 7.459861 8.930944 5.463085 5.141038 9.354033 2.656317 8.770681 7.230610 8.732911 0.000000 10.016430 3.754307 0.997400 2.345801 5.641520 6.117725 5.405260 6.788637 7.533007 7.721649 6.358657 8.205701 4.350177 3.928260 3.260670 8.920885 7.518839 10.080576 1.940241 7.577271 6.579453 8.218780 6.155250 4.402854 9.018558 7.000332 7.939521 8.429011 11.105174 0.000000 C14H11NO3S 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 0 262.2196999999998 AuxInfo=1/0/N:17,8,16,18,11,9,13,10,7,15,6,12,14,19,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:30SO1OO1NC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;;s7s10;s1s9s10;s5;s2s7;s13s14;s10;s8;s1s16;s3s4s15;s8;s8;s9;s11;s13;s16;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6440699 0.2084519 0.1600743 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 8668 LenP2D= 28245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.37D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1217.04091308092 -1216.11525005942 0.925663021497 -1216.89552865517 -0.780278595747 -1215.23125423972 1.664274415450 -1217.44453028563 -2.213276045912 -1217.44969605241 -0.005165766780 -1217.47936774846 -0.029671696049 -1217.48163541405 -0.002267665597 -1217.48241410877 -0.000778694716 -1217.48253114392 -0.000117035150 -1217.48258234357 -0.000051199655 -1217.48259035525 -0.000008011672 -1217.48259248759 -0.000002132344 -1217.48264241927 -0.000049931677 -1217.48264247949 -0.000000060221 -1217.48264256754 -0.000000088052 -1217.48264280287 -0.000000235329 -1217.48264282452 -0.000000021651 -1217.48264282611 -0.000000001584 -1217.48264282617 -0.000000000067 -1217.48264282617 0.000000000001 -1217.48264282619 -0.000000000015 -1217.48264283 22 1.212580655948e+03 -5.769581516878e+03 1.883420442810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906106. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 9.77D+02 2.05D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 3.08D+02 2.47D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 1.36D+00 1.65D-01. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 1.85D-03 5.31D-03. 80 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 3.09D-07 4.80D-05. 17 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 4.04D-11 9.00D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 9.18D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 459 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.072 1.604 205.034 0.842 -9.530 80.692 628.999 35.801 490.765 -1.601 -41.982 126.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2296.700S 2017-10-24T13:20:51.000+02:00 -88.12994 -18.79743 -18.75036 -18.72734 -14.08945 -10.02985 -9.98171 -9.97993 -9.97500 -9.97427 -9.96222 -9.94862 -9.93888 -9.93720 -9.93083 -9.92896 -9.92709 -9.92327 -9.91889 -7.73134 -5.75356 -5.74889 -5.74216 -1.00581 -0.93510 -0.92335 -0.91873 -0.83196 -0.77821 -0.75927 -0.72346 -0.71089 -0.69089 -0.67087 -0.62164 -0.61148 -0.59502 -0.55868 -0.55244 -0.52887 -0.50307 -0.49219 -0.47823 -0.44502 -0.43519 -0.43321 -0.42970 -0.41419 -0.40682 -0.39881 -0.39268 -0.38968 -0.38288 -0.37797 -0.36428 -0.35673 -0.35149 -0.34536 -0.34249 -0.32855 -0.32520 -0.32395 -0.31236 -0.29997 -0.27030 -0.26135 -0.24006 -0.22501 -0.21823 -0.19955 -0.18610 -0.09678 -0.08085 -0.05912 -0.02646 -0.02317 -0.00292 0.03013 0.04717 0.05728 0.06043 0.06453 0.07904 0.09256 0.10122 0.11321 0.11875 0.12055 0.12849 0.13414 0.14069 0.15218 0.16091 0.16485 0.17420 0.17808 0.18599 0.21063 0.21264 0.21929 0.22441 0.22574 0.24105 0.24955 0.25379 0.26418 0.26845 0.27095 0.27894 0.28001 0.28703 0.29586 0.30215 0.30702 0.31931 0.32271 0.32936 0.33892 0.34380 0.34893 0.35321 0.35825 0.36276 0.37397 0.37898 0.39031 0.39601 0.40136 0.40998 0.41367 0.42019 0.43102 0.43513 0.44362 0.46092 0.46711 0.48526 0.48823 0.49915 0.53341 0.53707 0.54260 0.54906 0.55233 0.56498 0.56781 0.59162 0.61215 0.62266 0.62451 0.64978 0.66146 0.67736 0.68644 0.68696 0.70430 0.73412 0.73688 0.76298 0.78688 0.79682 0.82410 0.82847 0.85008 0.85603 0.87723 0.88702 0.90545 0.91941 0.94588 0.95936 0.96305 0.97866 0.99778 1.01511 1.02304 1.05506 1.05613 1.06888 1.07812 1.09479 1.11355 1.13640 1.14533 1.15164 1.17957 1.19762 1.20931 1.28022 1.33437 1.35552 1.36014 1.41366 1.52384 1.61051 1.71837 1.75190 5.07712 5.11235 5.21130 7.46098 22.25490 22.43784 22.45908 22.48943 22.52267 22.56647 22.58324 22.59902 22.64627 22.66358 22.70188 22.72483 22.74870 22.78553 31.49944 41.48277 41.55758 41.58042 191.72731 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 S O O O 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 0.260142 -0.224448 -0.383218 -0.290410 -0.155057 0.327781 0.151767 -0.372390 -0.355647 0.674415 -0.583659 -0.496063 -0.327551 0.078218 0.112031 -0.276334 -0.662390 -0.512453 0.102721 0.234458 0.233941 0.256958 0.299821 0.286075 0.264142 0.239649 0.245044 0.229250 0.266289 0.376920 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 S O O O N C C C C C C C C C C C C C C 0.260142 -0.224448 -0.006298 -0.290410 -0.155057 0.327781 0.151767 0.096009 -0.098689 0.674415 -0.283838 -0.496063 -0.041476 0.078218 0.112031 -0.012192 0.051552 -0.246164 0.102721 0.00000 1.54803011e+00 1.95552537e+00 -9.76782556e-02 3.20072401e+02 1.60438860e+00 2.05033903e+02 8.41706509e-01 -9.52985929e+00 8.06922629e+01 -5.4919 -2.1843 -0.0018 0.0003 0.0011 8.5269 33.2407 42.0052 75.1830 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2188 41.9978 75.1558 86.0852 96.8600 135.3869 150.2843 197.7356 220.9014 229.2752 260.4285 276.0769 301.0903 335.2814 349.0090 370.6137 391.4003 421.0194 466.3640 472.6497 490.7366 528.5698 549.3221 565.5323 596.2208 630.9939 640.3699 645.4725 676.9576 690.0310 731.3291 743.1247 756.6570 774.6496 784.9069 805.0778 812.9309 844.5544 852.1964 896.3622 950.9562 961.3681 965.4494 986.5332 1031.1995 1065.7651 1086.6193 1092.8545 1107.9213 1136.7423 1182.5137 1229.3951 1241.0487 1260.0358 1264.2467 1295.6697 1334.0462 1354.0415 1371.7578 1390.0691 1396.6686 1401.1984 1430.3995 1469.1294 1475.4382 1484.8208 1502.1794 1515.6630 1547.0765 1558.9342 1583.2244 1618.2595 1628.0503 2997.6842 3023.3343 3075.5170 3096.2133 3107.2210 3148.1162 3150.1564 3170.4668 3179.9101 3237.5007 3491.7265 9.2649 10.7248 4.5100 4.8701 3.8208 7.1190 5.3359 1.2677 5.4713 2.9888 8.2584 5.0265 5.7916 5.3042 3.9141 7.7057 5.5366 3.2756 4.7635 4.0932 4.9308 9.3221 4.2120 4.6682 1.5940 4.3318 6.0148 2.9530 5.7206 2.2220 3.8783 6.1175 5.5923 2.0472 2.4985 4.7735 1.6480 4.8832 1.5928 1.3106 2.4217 1.4295 1.5191 4.3775 3.1497 3.3839 1.3624 1.6144 2.3348 1.7024 1.6900 1.8311 2.2024 1.2650 1.8623 2.7640 1.7012 1.6133 4.8653 3.5170 2.1471 1.7839 4.3196 1.1122 3.5416 1.0532 1.2033 4.5475 7.7839 9.1128 7.3487 7.6437 7.7873 1.0361 1.0620 1.1022 1.0996 1.1019 1.0918 1.0927 1.0913 1.0921 1.1005 1.0634 0.0060 0.0111 0.0150 0.0213 0.0211 0.0769 0.0710 0.0292 0.1573 0.0926 0.3300 0.2257 0.3093 0.3513 0.2809 0.6236 0.4997 0.3421 0.6104 0.5388 0.6996 1.5345 0.7488 0.8797 0.3339 1.0162 1.4532 0.7249 1.5446 0.6233 1.2221 1.9904 1.8864 0.7238 0.9069 1.8229 0.6417 2.0522 0.6816 0.6204 1.2903 0.7784 0.8342 2.5102 1.9734 2.2646 0.9478 1.1360 1.6886 1.2961 1.3923 1.6306 1.9986 1.1833 1.7537 2.7338 1.7838 1.7427 5.3940 4.0040 2.4677 2.0636 5.2072 1.4144 4.5425 1.3680 1.5998 6.1550 10.9767 13.0484 10.8529 11.7936 12.1611 5.4854 5.7191 6.1424 6.2108 6.2682 6.3755 6.3886 6.4631 6.5061 6.7959 7.6391 3.0504 0.4192 2.9004 0.5962 0.3166 0.2554 0.7547 1.9179 0.2791 3.4797 2.1969 2.3868 1.0924 2.6273 0.4817 12.4390 1.2691 7.7183 2.9123 4.7216 12.7458 4.6350 16.8841 47.6588 90.6130 23.7112 19.9246 8.5615 3.8368 75.5789 3.7803 7.2027 30.6022 44.3045 3.5035 14.8861 4.8640 3.0674 21.2746 1.3776 3.0938 24.0941 13.6218 76.0007 146.9507 143.5798 2.4080 70.9428 93.0413 2.7212 56.2539 34.0641 9.2507 33.8339 16.1385 6.5256 45.7107 38.9999 14.4269 5.9255 16.3865 25.3698 3.0118 59.4480 164.1577 0.7201 40.0758 4.8706 133.5904 76.9375 508.7516 147.7215 210.5959 16.3419 27.8939 1.7359 31.5238 27.4395 3.9666 3.2989 5.1466 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