Gaussian 09 GINC-KIMIK2020 CBGUSER 000212629 EM64L-G09RevD.01 18-Nov-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 273.6512999999998 0 1 AuxInfo=1/0/N:11,13,14,15,16,12,9,10,17,8,18,7,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,15.1/rA:32ClSOOO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s3;s2s8;s7;s7;s4s8;s10;s10;s13;s14;s1s15s16;s4s5s6;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28459.inp" -scrdir="/scratch/" chk=000212629.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 000212629 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 9 7 8 12 18 18 18 31 32 10 11 9 12 19 20 21 13 14 22 23 24 25 26 15 27 16 28 17 29 17 30 1.7265 1.8531 1.8161 1.4358 1.4416 1.4542 1.39 1.2123 1.3869 1.009 1.0104 1.5078 1.5105 1.5226 1.5402 1.1206 1.1054 1.1083 1.4022 1.4045 1.1007 1.0974 1.101 1.1079 1.1042 1.3983 1.092 1.3958 1.0938 1.396 1.0899 1.397 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 12 18 18 31 2 2 2 3 3 10 3 3 3 9 9 12 2 2 2 8 8 20 7 7 13 7 7 7 22 22 23 4 4 4 8 8 25 10 10 15 10 10 16 13 13 17 14 14 17 1 1 15 4 4 5 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 8 18 31 32 32 3 10 11 10 11 11 9 12 19 12 19 19 8 20 21 20 21 21 13 14 14 22 23 24 23 24 24 8 25 26 25 26 26 15 27 27 16 28 28 17 29 29 17 30 30 15 16 16 5 6 6 94.9508 115.2613 116.4258 120.4688 118.6207 116.8834 104.9676 109.5388 110.8818 111.2155 106.2384 113.62 109.4777 108.3877 101.7307 112.905 113.1063 110.5565 104.8947 109.9327 109.8648 112.2938 112.3483 107.5003 121.0672 118.9754 119.9286 111.544 112.185 110.8723 107.8632 106.4804 107.6336 110.0297 101.254 109.6461 113.4469 111.3793 110.6116 120.1516 120.8259 119.0222 120.4894 119.2892 120.2211 118.8193 120.544 120.6367 118.5223 120.7701 120.7071 118.9779 118.9404 122.0815 124.0523 108.5481 127.3336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 9 9 9 7 7 7 8 8 8 7 7 7 18 18 18 12 12 31 31 32 32 2 2 3 3 11 11 2 2 2 3 3 3 10 10 10 3 3 3 12 12 12 19 19 19 3 3 3 9 9 9 19 19 19 7 7 14 14 7 7 13 13 10 10 27 27 10 10 28 28 13 13 29 29 14 14 30 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 9 9 9 7 7 7 8 8 8 12 12 12 18 18 18 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 10 11 8 20 21 2 10 11 9 12 19 8 25 26 5 6 4 5 4 5 13 14 13 14 13 14 22 23 24 22 23 24 22 23 24 2 20 21 2 20 21 2 20 21 4 25 26 4 25 26 4 25 26 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 1 16 1 16 1 15 1 15 4.3242 -115.1709 118.6419 13.985 -106.9467 134.9455 -23.9733 94.3951 -141.4995 36.4868 -87.0595 156.3929 71.7843 -167.9269 -51.0448 -1.3749 -178.6081 -11.2883 171.5949 -168.0228 14.8603 -42.1297 139.8262 -157.7076 24.2483 82.4809 -95.5632 -56.9956 64.1453 -175.4824 56.5218 177.6627 -61.965 179.1199 -59.7391 60.6332 -29.3331 90.0287 -148.642 91.5088 -149.1294 -27.8001 -141.9995 -22.6377 98.6916 -179.2611 68.1242 -57.4572 59.2784 -53.3362 -178.9176 -68.5609 178.8245 53.2431 -178.9562 1.2258 -0.9305 179.2514 179.0236 -0.7788 0.9567 -178.8457 0.3214 -179.6416 -179.8573 0.1798 -0.3678 179.8998 179.4328 -0.2997 -179.867 0.2754 0.0959 -179.7617 179.8902 -0.2522 -0.3772 179.4805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 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 32 32 32 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= 10440 NPrTT= 51778 LenC2= 9136 LenP2D= 29109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.03D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00516 0.00594 0.00696 0.00752 0.01260 0.01592 0.01683 0.01797 0.01879 0.02061 0.02087 0.02109 0.02127 0.02128 0.02135 0.02136 0.02146 0.04117 0.04519 0.05069 0.05299 0.05538 0.05806 0.05911 0.05996 0.06022 0.07014 0.07264 0.09056 0.09308 0.10684 0.11091 0.11527 0.13698 0.14364 0.15430 0.15930 0.15991 0.15999 0.16000 0.16001 0.16001 0.16010 0.16022 0.17021 0.18482 0.19725 0.20572 0.20848 0.22002 0.22786 0.23417 0.24533 0.25000 0.25007 0.25366 0.25410 0.28340 0.28731 0.29367 0.29804 0.31553 0.31625 0.32512 0.32834 0.32958 0.33108 0.33254 0.33598 0.33653 0.33999 0.34395 0.34607 0.34828 0.34854 0.37709 0.39107 0.39869 0.41721 0.41839 0.45324 0.45786 0.45943 0.46133 0.46188 0.47124 0.47622 0.49138 0.94618 RFO step: Lambda=-3.12748004D-07. 1 2 3 0.00197545 0.00000177 0.00000000 0.00000122 0.00000012 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.45008 3.70716 3.56969 2.77574 2.79332 2.80360 2.67447 2.37217 2.60019 1.92204 1.91997 2.89676 2.90144 2.90909 2.91950 2.08542 2.07944 2.08159 2.67684 2.67969 2.08179 2.08456 2.08903 2.08010 2.08391 2.66850 2.07046 2.66994 2.06846 2.66130 2.06692 2.65912 2.06697 1.58394 1.97656 2.01126 2.10341 2.07151 2.10763 1.84240 1.93289 1.92185 1.95072 1.86180 1.95002 1.86925 1.94855 1.82073 1.97860 1.94333 1.89728 1.83872 1.90618 1.89354 1.94548 1.94569 1.93099 2.12426 2.08049 2.07512 1.91996 1.93076 1.91194 1.90390 1.90557 1.89131 1.91521 1.82140 1.91527 1.95568 1.91624 1.93789 2.11125 2.09416 2.07749 2.10999 2.08080 2.09238 2.07210 2.10832 2.10275 2.07253 2.10728 2.10337 2.07815 2.07972 2.12531 2.17154 1.90338 2.20827 0.01993 -2.09438 2.02325 0.38932 -1.70230 2.47474 -0.46536 1.63732 -2.50971 0.79707 -1.37839 2.85893 1.47130 -2.71337 -0.63571 -0.03823 3.10234 -0.03657 3.10397 -3.14036 0.00018 -0.67242 2.55756 -2.72140 0.50858 1.47693 -1.57627 -0.96871 1.13591 -3.06344 1.02227 3.12689 -1.07246 -3.12431 -1.01970 1.06414 -0.71590 1.34953 -2.76636 1.44119 -2.77657 -0.60927 -2.69610 -0.63067 1.53663 -3.05698 1.21139 -0.95055 1.11319 -0.90162 -3.06357 -1.05791 -3.07272 1.04852 -3.06282 0.10477 -0.00935 -3.12495 3.06976 -0.07893 0.01405 -3.13464 0.00147 -3.13362 3.11730 -0.01778 -0.01070 3.13273 3.13803 -0.00172 -3.13693 0.00200 -0.00183 3.13711 3.14150 0.00256 -0.00193 -3.14087 -0.00008 0.00015 -0.00001 -0.00001 0.00009 0.00008 0.00013 0.00015 0.00003 0.00002 0.00000 0.00008 0.00001 0.00008 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00001 -0.00005 -0.00002 0.00005 0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00008 0.00005 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00004 0.00004 -0.00007 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00014 -0.00004 -0.00007 0.00005 0.00010 0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00008 -0.00003 0.00006 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00005 -0.00014 0.00007 -0.00005 0.00005 0.00000 -0.00005 -0.00013 0.00003 0.00006 0.00002 0.00006 -0.00012 0.00021 -0.00002 0.00001 0.00000 -0.00008 -0.00005 0.00008 -0.00003 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0.00023 0.00016 0.00025 0.00010 0.00007 0.00006 -0.00001 0.00023 -0.00001 0.00034 0.00001 0.00003 -0.00001 0.00002 0.00007 -0.00003 -0.00005 -0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00005 0.00003 0.00008 0.00004 0.00008 0.00004 0.00014 0.00023 0.00004 -0.00012 0.00001 0.00003 -0.00018 0.00013 0.00000 0.00029 -0.00003 -0.00022 0.00006 0.00032 -0.00011 -0.00031 0.00003 0.00004 0.00030 0.00014 0.00012 -0.00001 -0.00042 -0.00009 -0.00005 0.00016 -0.00013 0.00000 0.00000 -0.00012 0.00005 0.00011 -0.00003 -0.00057 0.00041 -0.00027 0.00023 0.00014 0.00005 0.00005 0.00005 -0.00010 0.00003 0.00000 -0.00003 0.00017 -0.00006 -0.00010 0.00022 -0.00008 -0.00014 0.00017 0.00016 -0.00033 0.00005 -0.00005 0.00000 0.00098 0.00067 0.00085 -0.00112 -0.00135 -0.00139 -0.00061 -0.00040 -0.00052 -0.00027 -0.00013 -0.00027 0.00082 0.00103 0.00118 0.00000 0.00056 -0.00160 -0.00102 0.00068 0.00125 -0.00098 -0.00075 -0.00103 -0.00079 -0.00104 -0.00080 0.00053 0.00059 0.00048 0.00031 0.00037 0.00026 0.00052 0.00057 0.00046 0.00108 0.00143 0.00098 0.00133 0.00167 0.00123 0.00117 0.00151 0.00107 0.00155 0.00127 0.00095 0.00146 0.00118 0.00086 0.00161 0.00133 0.00101 0.00022 0.00033 0.00000 0.00011 -0.00005 -0.00025 0.00018 -0.00003 -0.00010 -0.00016 -0.00021 -0.00027 -0.00024 -0.00014 -0.00004 0.00006 0.00012 0.00004 0.00018 0.00010 0.00005 0.00014 -0.00005 0.00004 -0.00051 0.00070 -0.00016 -0.00021 0.00028 0.00026 0.00028 0.00005 0.00007 0.00005 0.00000 0.00025 -0.00009 0.00031 0.00007 0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00003 -0.00002 0.00001 -0.00004 -0.00003 -0.00006 -0.00002 -0.00009 0.00003 0.00008 0.00005 0.00010 0.00006 0.00009 0.00009 0.00011 -0.00017 0.00006 0.00004 -0.00022 0.00001 0.00004 0.00034 -0.00001 -0.00015 -0.00006 0.00053 -0.00013 -0.00030 0.00003 -0.00005 0.00026 0.00022 0.00009 -0.00004 -0.00034 -0.00015 -0.00008 0.00018 -0.00013 0.00003 0.00002 -0.00016 0.00005 0.00009 -0.00004 -0.00070 0.00038 -0.00020 0.00028 0.00022 0.00000 0.00005 0.00007 -0.00012 0.00002 0.00000 -0.00002 0.00019 -0.00009 -0.00010 0.00024 -0.00009 -0.00015 0.00019 0.00018 -0.00037 0.00007 -0.00003 -0.00004 0.00118 0.00090 0.00107 -0.00104 -0.00124 -0.00125 -0.00107 -0.00101 -0.00099 0.00028 0.00035 0.00022 0.00197 0.00215 0.00226 -0.00007 0.00043 -0.00188 -0.00136 0.00035 0.00087 -0.00114 -0.00077 -0.00108 -0.00071 -0.00120 -0.00083 0.00070 0.00079 0.00066 0.00045 0.00054 0.00041 0.00077 0.00087 0.00074 0.00072 0.00111 0.00064 0.00116 0.00155 0.00107 0.00090 0.00129 0.00081 0.00175 0.00156 0.00120 0.00165 0.00146 0.00110 0.00186 0.00167 0.00130 0.00031 0.00042 -0.00005 0.00007 -0.00011 -0.00026 0.00024 0.00010 -0.00012 -0.00013 -0.00022 -0.00024 -0.00027 -0.00012 -0.00013 0.00003 0.00017 0.00009 0.00019 0.00010 0.00002 0.00010 -0.00014 -0.00005 3.44957 3.70786 3.56953 2.77553 2.79361 2.80386 2.67475 2.37222 2.60026 1.92209 1.91997 2.89700 2.90136 2.90939 2.91957 2.08543 2.07944 2.08161 2.67688 2.67967 2.08176 2.08454 2.08903 2.08006 2.08388 2.66843 2.07044 2.66985 2.06849 2.66138 2.06698 2.65922 2.06703 1.58403 1.97665 2.01137 2.10324 2.07157 2.10767 1.84218 1.93290 1.92189 1.95106 1.86180 1.94987 1.86919 1.94908 1.82060 1.97830 1.94337 1.89724 1.83897 1.90639 1.89363 1.94544 1.94536 1.93084 2.12418 2.08068 2.07499 1.91999 1.93078 1.91178 1.90395 1.90566 1.89127 1.91451 1.82178 1.91507 1.95595 1.91646 1.93789 2.11129 2.09423 2.07737 2.11001 2.08079 2.09236 2.07229 2.10823 2.10265 2.07277 2.10719 2.10322 2.07833 2.07991 2.12494 2.17160 1.90335 2.20823 0.02111 -2.09348 2.02432 0.38828 -1.70354 2.47349 -0.46642 1.63631 -2.51070 0.79735 -1.37804 2.85915 1.47327 -2.71122 -0.63345 -0.03830 3.10277 -0.03844 3.10261 -3.14001 0.00104 -0.67356 2.55679 -2.72248 0.50787 1.47573 -1.57710 -0.96801 1.13670 -3.06277 1.02272 3.12743 -1.07204 -3.12355 -1.01883 1.06488 -0.71517 1.35064 -2.76572 1.44235 -2.77502 -0.60820 -2.69520 -0.62938 1.53744 -3.05523 1.21295 -0.94936 1.11484 -0.90016 -3.06247 -1.05605 -3.07105 1.04982 -3.06251 0.10519 -0.00940 -3.12488 3.06964 -0.07918 0.01429 -3.13454 0.00135 -3.13375 3.11708 -0.01802 -0.01097 3.13262 3.13790 -0.00169 -3.13676 0.00209 -0.00164 3.13721 3.14151 0.00267 -0.00207 -3.14092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000030 0.006806 0.001975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.993372e-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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 9 7 8 12 18 18 18 31 32 10 11 9 12 19 20 21 13 14 22 23 24 25 26 15 27 16 28 17 29 17 30 1.8257 1.9617 1.889 1.4689 1.4782 1.4836 1.4153 1.2553 1.376 1.0171 1.016 1.5329 1.5354 1.5394 1.5449 1.1036 1.1004 1.1015 1.4165 1.418 1.1016 1.1031 1.1055 1.1007 1.1028 1.4121 1.0956 1.4129 1.0946 1.4083 1.0938 1.4071 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 12 18 18 31 2 2 2 3 3 10 3 3 3 9 9 12 2 2 2 8 8 20 7 7 13 7 7 7 22 22 23 4 4 4 8 8 25 10 10 15 10 10 16 13 13 17 14 14 17 1 1 15 4 4 5 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 8 18 31 32 32 3 10 11 10 11 11 9 12 19 12 19 19 8 20 21 20 21 21 13 14 14 22 23 24 23 24 24 8 25 26 25 26 26 15 27 27 16 28 28 17 29 29 17 30 30 15 16 16 5 6 6 90.7532 113.2484 115.2367 120.5165 118.6889 120.7586 105.5617 110.7464 110.114 111.7681 106.6735 111.7281 107.1002 111.6436 104.3203 113.3655 111.3447 108.7063 105.3508 109.2159 108.492 111.4677 111.4801 110.6376 121.7109 119.2035 118.8957 110.0055 110.6245 109.5459 109.0852 109.181 108.3642 109.7333 104.3588 109.7369 112.0521 109.7923 111.0326 120.9655 119.9868 119.0313 120.8934 119.2208 119.8846 118.7225 120.7976 120.4789 118.7474 120.7383 120.5142 119.0691 119.1593 121.7714 124.42 109.0554 126.5246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 9 7 7 7 8 8 8 7 7 7 18 18 18 12 12 31 31 32 32 2 2 3 3 11 11 2 2 2 3 3 3 10 10 10 3 3 3 12 12 12 19 19 19 3 3 3 9 9 9 19 19 19 7 7 14 14 7 7 13 13 10 10 27 27 10 10 28 28 13 13 29 29 14 14 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 9 9 9 7 7 7 8 8 8 12 12 12 18 18 18 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 10 11 8 20 21 2 10 11 9 12 19 8 25 26 5 6 4 5 4 5 13 14 13 14 13 14 22 23 24 22 23 24 22 23 24 2 20 21 2 20 21 2 20 21 4 25 26 4 25 26 4 25 26 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 1 16 1 16 1 15 1 1.1417 -119.9992 115.9238 22.3062 -97.5347 141.7921 -26.6629 93.8114 -143.7956 45.669 -78.9758 163.8045 84.2993 -155.4648 -36.4236 -2.1902 177.7509 -2.0952 177.8444 -179.9295 0.0101 -38.5268 146.5375 -155.9247 29.1396 84.6219 -90.3137 -55.5031 65.0826 -175.522 58.5718 179.1574 -61.4472 -179.01 -58.4244 60.971 -41.018 77.3224 -158.5007 82.5739 -159.0858 -34.9089 -154.475 -36.1347 88.0422 -175.1522 69.4077 -54.4628 63.781 -51.6591 -175.5296 -60.6136 -176.0538 60.0758 -175.4867 6.003 -0.536 -179.0462 175.8842 -4.5222 0.8048 -179.6016 0.0841 -179.543 178.6084 -1.0188 -0.6131 179.4924 179.796 -0.0984 -179.7331 0.1146 -0.1047 179.743 179.9945 0.147 -0.1108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.6512999999998 AuxInfo=1/0/N:11,13,14,15,16,12,9,10,17,8,18,7,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,15.1/rA:32ClSOOO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s3;s2s8;s7;s7;s4s8;s10;s10;s13;s14;s1s15s16;s4s5s6;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.884446 0.000000 6.654262 2.621087 0.000000 7.371095 4.239987 3.700046 0.000000 8.823908 5.575931 4.118788 2.299778 0.000000 9.428566 6.137391 5.600127 2.254387 2.330783 0.000000 6.009482 1.853144 1.435810 4.443020 5.365269 6.521390 0.000000 7.219907 2.652994 1.441576 2.453757 3.041148 4.237512 2.430285 0.000000 7.783591 1.816135 2.420818 2.966021 4.007988 4.546862 2.704327 1.522636 0.000000 4.502080 2.752538 2.429351 4.642203 5.858662 6.874984 1.507768 3.270881 3.714938 0.000000 6.745026 2.776908 2.357134 5.841122 6.452283 7.813581 1.510495 3.588850 3.769244 2.525864 0.000000 6.407824 3.453520 2.418896 1.454155 2.732418 3.604233 3.174880 1.540180 2.552655 3.321881 4.569112 0.000000 3.991338 3.083858 3.711669 5.425581 6.972356 7.664892 2.534035 4.363505 4.437776 1.402150 3.311914 4.293628 0.000000 3.987112 3.965253 2.762978 4.654087 5.601526 6.826902 2.509504 3.601189 4.494873 1.404475 3.399627 3.273879 2.429734 0.000000 2.695426 4.415022 4.830805 6.103725 7.732508 8.326018 3.815961 5.435528 5.643411 2.427089 4.555072 5.039846 1.398273 2.805291 0.000000 2.695699 5.073690 4.142590 5.425499 6.515487 7.556695 3.800325 4.841232 5.688324 2.431089 4.620014 4.200393 2.812347 1.395821 2.443781 0.000000 1.726547 5.229394 4.977069 6.083122 7.510086 8.257763 4.282958 5.609138 6.154074 2.775544 5.068478 4.977507 2.405414 2.400426 1.396030 1.396977 0.000000 8.513144 5.255799 4.326811 1.390028 1.212289 1.386928 5.353891 3.046108 3.701409 5.728531 6.612778 2.417824 6.661336 5.605176 7.371322 6.426800 7.246409 0.000000 8.117169 3.590952 1.997690 2.798707 2.460805 4.070771 3.272473 1.120603 2.216615 4.217022 4.151303 2.199991 5.403682 4.366191 6.464223 5.620226 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4.872083 7.093716 8.228745 3.878767 7.686678 7.253173 8.361452 7.957256 8.470626 2.085436 4.575503 5.465863 4.087740 8.288375 8.926911 8.705409 4.321053 4.319577 7.844300 7.085541 8.994526 8.323729 0.000000 10.404442 7.276844 6.452207 3.221423 2.613454 1.016007 7.486377 5.132921 5.681966 7.811275 8.788710 4.488707 8.633385 7.723053 9.299291 8.450013 9.197661 2.065855 4.691907 6.111185 5.134722 8.795813 9.630182 9.093326 5.227366 4.583994 8.936261 7.318607 10.056752 8.633588 1.767412 0.000000 0.4488708 0.1918819 0.1532751 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= 213 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 51778 LenC2= 9089 LenP2D= 28795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.82D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1602.74353672412 -1602.73596457682 0.007572147299 -1603.00206552206 -0.266100945234 -1602.88581841444 0.116247107613 -1603.09151108750 -0.205692673057 -1603.10719214729 -0.015681059786 -1603.10806924814 -0.000877100855 -1603.10815655685 -0.000087308704 -1603.10816513095 -0.000008574100 -1603.10820099791 -0.000035866964 -1603.10820108365 -0.000000085737 -1603.10820133306 -0.000000249410 -1603.10820155739 -0.000000224334 -1603.10820159686 -0.000000039474 -1603.10820159905 -0.000000002190 -1603.10820159921 -0.000000000159 -1603.10820159922 -0.000000000008 -1603.10820159922 0.000000000001 -1603.10820160 18 1.598310948140e+03 -6.964659392203e+03 2.170838774924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.43903220e-01 -2.76501292e-01 6.56034885e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028269403 0.025529288 0.026217343 -0.013254570 -0.041837914 0.022617085 -0.000440773 0.010079565 -0.023924368 0.003378192 -0.004684312 0.018518653 0.007963460 0.027423919 -0.057607310 -0.000877122 0.007130370 -0.002201629 -0.003210379 0.005118935 -0.005139265 0.013440903 0.018877371 -0.008131420 0.025205733 -0.006556094 -0.000464797 -0.000153151 0.000714960 -0.002555695 -0.008513070 -0.004597298 -0.015581422 -0.003459396 0.000517148 0.006813745 -0.004018718 -0.005264326 0.000639199 0.004061776 0.003394919 -0.007901410 -0.002711739 -0.007001799 0.002398902 0.000522918 0.005338350 -0.001412822 0.013697884 -0.010548046 -0.012581030 0.008524161 -0.022671385 0.051316178 -0.002414796 -0.002711043 0.013778796 -0.001497437 0.002914397 -0.000622920 -0.002807943 0.003134409 -0.003032018 0.003204499 -0.001347516 0.002570447 -0.003438453 -0.001869274 0.002559069 -0.001881911 0.004293513 0.000855738 -0.001776158 -0.000239731 -0.008433578 -0.000952602 -0.001698310 -0.002595028 0.001461908 -0.002011939 0.000503637 0.000057643 -0.000241784 0.000040526 -0.002112180 -0.000383588 0.002107562 -0.000505786 0.003031770 0.000383168 -0.005146925 -0.004897891 0.006590876 0.005923433 0.001063337 -0.005726213 0.057607310 0.012928354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1603.13042071894 -1603.13050970388 -0.000088984941 -1603.13050940091 0.000000302966 -1603.13049117633 0.000018224579 -1603.13049003338 0.000001142955 -1603.13049169883 -0.000001665451 -1603.13049169547 0.000000003356 -1603.13049174335 -0.000000047879 -1603.13049174374 -0.000000000385 -1603.13049174389 -0.000000000156 -1603.13049174397 -0.000000000071 -1603.13049174 11 1.597188460271e+03 -6.894728135248e+03 2.136603475681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 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 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 -100.703622 -88.081041 -18.809026 -18.787866 -18.754832 -14.037568 -10.058092 -10.002027 -9.973184 -9.971107 -9.958339 -9.935712 -9.930118 -9.925366 -9.924600 -9.922881 -9.920267 -9.896545 -9.182639 -7.682018 -7.008362 -6.994712 -6.994342 -5.705303 -5.701277 -5.690631 -1.014545 -0.963596 -0.934414 -0.848999 -0.813572 -0.771374 -0.737393 -0.726363 -0.694118 -0.677171 -0.656616 -0.617193 -0.576029 -0.567096 -0.558925 -0.539541 -0.516465 -0.508350 -0.473025 -0.468347 -0.447833 -0.444218 -0.426247 -0.425599 -0.408383 -0.397879 -0.394592 -0.391756 -0.382208 -0.379771 -0.371528 -0.355077 -0.350013 -0.348363 -0.340105 -0.325574 -0.318466 -0.315361 -0.297247 -0.289102 -0.276492 -0.269668 -0.263662 -0.247187 -0.243842 -0.238071 -0.229562 -0.221518 -0.196753 -0.057476 -0.053833 -0.024103 -0.015731 -0.014340 0.011166 0.022888 0.054609 0.075836 0.083254 0.092553 0.097355 0.102814 0.109999 0.114578 0.119256 0.130095 0.139569 0.144726 0.148512 0.153304 0.160006 0.161560 0.172069 0.181195 0.182655 0.189178 0.199734 0.202801 0.216419 0.228471 0.230162 0.250862 0.253016 0.257212 0.261813 0.267596 0.286428 0.296566 0.298447 0.305440 0.318038 0.319966 0.325308 0.342683 0.349699 0.350837 0.359276 0.362209 0.367126 0.376910 0.386704 0.390297 0.399226 0.404875 0.408302 0.418455 0.422716 0.431713 0.443680 0.448620 0.453608 0.457786 0.477473 0.496445 0.509590 0.518225 0.527666 0.545063 0.558506 0.560690 0.577037 0.595155 0.606422 0.624843 0.626542 0.642480 0.672289 0.691670 0.696847 0.714009 0.731983 0.746036 0.771482 0.787670 0.790524 0.793387 0.819147 0.826873 0.854128 0.867169 0.882814 0.891825 0.906323 0.920385 0.934350 0.950930 0.967610 0.971770 0.995840 1.013241 1.024365 1.040664 1.081548 1.087973 1.103854 1.115146 1.115968 1.152624 1.168692 1.177239 1.184527 1.188402 1.236508 1.261839 1.277714 1.372721 1.379712 1.403236 1.486312 1.644483 1.700456 1.746810 5.169701 5.187524 5.253288 5.874600 5.905463 5.909972 7.437579 8.802839 22.282428 22.340877 22.444228 22.499138 22.558856 22.564384 22.587644 22.624044 22.639978 22.666847 22.690573 22.770307 31.430745 41.502758 41.523751 41.537933 191.680774 217.703743 137.016899 121.096142 29.116436 29.117054 29.117694 22.046103 15.960450 15.960952 15.959004 15.956616 15.957764 15.956345 15.954335 15.954689 15.954709 15.954577 15.954483 15.955164 21.398083 18.392751 20.479117 20.497485 20.497554 17.453513 17.458981 17.473400 2.419468 2.405255 2.779654 2.078382 1.840994 2.171192 1.706948 1.953360 1.622553 1.895884 1.763585 1.750566 1.574007 1.732091 1.760486 1.700522 1.521779 1.404348 1.464049 1.585251 1.268236 1.526582 1.576955 1.467044 1.421914 1.473334 2.051207 1.295142 1.445570 1.240780 1.432172 1.433491 1.397057 1.348975 1.555042 1.409016 2.015929 1.599296 1.739984 1.843830 2.136924 2.374985 2.269606 1.989054 1.173508 2.428400 2.219458 1.809573 1.880492 1.595967 1.449533 2.081934 2.418367 2.570573 2.165919 2.153838 1.780125 1.785304 1.756309 1.226903 1.473939 1.360751 1.452456 1.368555 1.493347 1.604394 1.354880 1.491427 1.706681 1.429527 1.325054 1.493299 1.627049 1.266873 1.391778 1.361552 1.398126 1.566566 1.240955 1.637403 1.303696 1.942701 1.474593 1.886086 1.421621 1.437261 1.680645 1.419001 1.462920 1.616459 1.323335 1.641267 1.521966 1.767109 1.857204 1.812166 1.749112 1.854715 1.552393 1.955575 2.180963 2.053038 1.982808 2.017795 2.034860 1.797394 2.079421 2.360621 2.328584 2.060351 2.000959 2.043154 2.302644 2.706008 2.561719 2.546349 2.177378 1.988758 2.304257 2.168838 2.325662 2.389483 2.943910 2.782194 2.103020 2.770587 2.512259 3.107712 2.677019 2.484821 2.712596 2.578973 2.554166 2.814020 2.805677 2.819135 2.752084 2.749076 2.803530 2.886811 2.755096 2.845836 3.014812 2.856229 2.968025 3.033568 3.074355 3.009550 3.000822 3.059501 2.872516 3.101289 2.808347 2.957134 3.236328 2.758580 2.740979 3.048407 2.984276 2.740004 2.633966 2.960372 2.859502 2.986888 2.967917 3.174239 3.005930 3.231542 3.040227 5.109145 5.349908 5.067292 13.866214 13.861032 13.871253 16.519261 16.515184 16.580203 29.735147 34.857352 57.406872 57.396066 57.412262 57.410469 57.401389 57.401503 57.398882 57.379780 57.387924 57.398456 57.397240 57.383995 80.074297 105.845678 105.847789 105.843663 495.220079 561.914888 1.597188460271D+03 PT2324.800S 2017-11-18T08:47:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.012969 0.248781 -0.235142 -0.282863 -0.242799 -0.612999 -0.343371 -0.084111 -0.746308 0.543168 -0.668845 -0.295300 -0.348869 -0.369249 -0.216849 -0.221780 -0.159668 0.275222 0.296379 0.283064 0.286573 0.249415 0.224968 0.233916 0.251044 0.242504 0.250148 0.279050 0.254770 0.258161 0.332389 0.331569 0.00000 -14.03757 -10.05809 -10.00203 -9.97318 -9.97111 -9.95834 -9.93571 -9.93012 -9.92537 -9.92460 -9.92288 -9.92027 -9.89655 -9.18264 -7.68202 -7.00836 -6.99471 -6.99434 -5.70530 -5.70128 -5.69063 -1.01454 -0.96360 -0.93441 -0.84900 -0.81357 -0.77137 -0.73739 -0.72636 -0.69412 -0.67717 -0.65662 -0.61719 -0.57603 -0.56710 -0.55892 -0.53954 -0.51646 -0.50835 -0.47303 -0.46835 -0.44783 -0.44422 -0.42625 -0.42560 -0.40838 -0.39788 -0.39459 -0.39176 -0.38221 -0.37977 -0.37153 -0.35508 -0.35001 -0.34836 -0.34010 -0.32557 -0.31847 -0.31536 -0.29725 -0.28910 -0.27649 -0.26967 -0.26366 -0.24719 -0.24384 -0.23807 -0.22956 -0.22152 -0.19675 -0.05748 -0.05383 -0.02410 -0.01573 -0.01434 0.01117 0.02289 0.05461 0.07584 0.08325 0.09255 0.09736 0.10281 0.11000 0.11458 0.11926 0.13010 0.13957 0.14473 0.14851 0.15330 0.16001 0.16156 0.17207 0.18119 0.18265 0.18918 0.19973 0.20280 0.21642 0.22847 0.23016 0.25086 0.25302 0.25721 0.26181 0.26760 0.28643 0.29657 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22402 0.97456 1.01044 1.08758 0.92782 1.79430 1.79630 1.79695 0.22826 0.22781 0.22804 0.81266 0.84118 0.84655 0.81464 0.83856 0.86432 0.74107 1.22731 0.97823 1.00795 1.07387 0.86710 1.78867 1.79911 1.80687 0.21284 0.21149 0.21000 0.56924 0.69931 0.80272 0.36955 0.65594 0.81561 1.13242 0.85931 0.94541 0.92521 0.96793 1.24906 1.18588 0.18248 0.41659 0.38108 1.13238 0.85934 0.94785 0.89249 0.99969 1.20580 1.21477 0.20854 0.40747 0.42955 1.13252 0.85919 0.97399 0.84983 1.25578 1.07758 1.05021 0.44053 0.34261 0.29396 1.15906 0.83139 0.82283 0.71212 0.99401 1.11250 1.05193 0.23371 0.39344 0.30582 1.17464 0.81376 0.72234 0.80309 0.79422 0.77993 0.87082 0.02797 0.12674 0.16672 1.17450 0.81398 0.75252 0.51133 0.79292 0.88479 0.85624 0.14337 0.05247 0.09746 1.17434 0.81417 0.72022 0.77564 0.82219 0.86589 0.95596 0.14295 0.12915 0.29664 1.17440 0.81391 0.75591 0.38146 0.83469 0.90607 0.84460 -0.01635 -0.22462 -0.00531 1.17425 0.81419 0.72895 0.68045 0.91764 0.92719 0.86539 0.19063 0.22432 0.13609 1.17443 0.81410 0.75024 0.62273 0.74144 0.97050 0.87330 0.06297 0.15230 0.12344 1.17439 0.81402 0.75211 0.55451 0.83269 0.94146 0.83797 0.11317 0.20959 0.13048 1.17438 0.81402 0.75241 0.55657 0.84768 0.90949 0.85611 0.17870 0.06109 0.22814 1.17438 0.81408 0.75282 0.52806 0.85741 0.89556 0.86421 0.18107 -0.06187 0.20717 1.17438 0.81408 0.75239 0.52852 0.83401 0.94780 0.83576 0.07548 0.18251 0.06832 1.17452 0.81398 0.75123 0.65228 0.80781 0.88544 0.83582 0.10627 -0.01715 0.10146 1.17457 0.81441 0.80375 0.13396 0.82047 0.79886 0.83550 0.09826 0.13150 0.09272 0.51291 0.20736 0.51142 0.20824 0.50545 0.21343 0.50790 0.24505 0.50825 0.26554 0.50714 0.26053 0.51219 0.23694 0.50905 0.23479 0.51279 0.23743 0.51127 0.21075 0.51137 0.23335 0.51142 0.23071 0.48682 0.17355 0.48720 0.16912 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 Cl S O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.057834 0.163120 -0.245378 -0.297895 -0.276210 -0.616791 -0.280233 -0.079574 -0.697164 0.535238 -0.659108 -0.285441 -0.360391 -0.378588 -0.212885 -0.213245 -0.111661 0.296013 0.279729 0.280343 0.281124 0.247042 0.226206 0.232327 0.250879 0.256158 0.249782 0.277979 0.255274 0.257873 0.339628 0.343682 0.00000 1.23255339e+00 -6.90459601e-01 4.61921414e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1328 -1.7550 1.1741 3.7780 -104.2754 -124.3745 -118.9724 0.7116 15.0043 0.3734 11.5987 -8.5004 -3.0983 0.7116 15.0043 0.3734 247.9172 42.8821 -41.1893 13.0317 -23.7962 48.3885 41.3366 -1.0231 -19.2633 29.4746 -4905.9792 -2036.5654 -1245.1915 478.3141 683.6196 213.9498 -414.1306 307.0889 -408.9013 -1297.2353 -1038.2073 -538.3705 -102.8629 116.1865 112.6979 0 -1603.1304917 7.698E-9 5.223E-5 8.6233294,-6.3198336,-2.3034958,0.5290281,11.1553542,0.2776025 C01 [X(C12H14Cl1N1O3S1)] 1.2325534 -0.6904596 0.4619214 @ 0.000048446 -0.000041617 -0.000041055 0.000082146 -0.000105800 0.000044618 -0.000072270 -0.000064272 -0.000040902 0.000008352 -0.000090032 0.000008238 0.000005014 0.000082405 -0.000131501 0.000073061 -0.000029470 -0.000049243 0.000013964 0.000104506 -0.000087561 0.000107507 0.000129418 0.000017863 -0.000055841 -0.000135802 0.000021899 -0.000010336 0.000059401 -0.000017878 -0.000016770 -0.000027602 -0.000036626 -0.000101822 -0.000025272 0.000027530 -0.000041454 -0.000017195 0.000013759 -0.000036053 0.000002876 0.000015675 0.000061832 -0.000036297 -0.000045900 0.000055365 -0.000080933 -0.000030753 -0.000140106 0.000131564 0.000106466 0.000041585 0.000045349 0.000127185 -0.000000852 -0.000008673 -0.000011316 0.000017075 0.000007342 0.000014956 0.000008066 0.000037883 0.000007785 -0.000004471 0.000000575 0.000023108 -0.000000875 0.000007699 0.000003854 -0.000000281 0.000004481 0.000015048 -0.000013927 0.000014180 -0.000014311 0.000017184 -0.000007100 0.000012779 0.000001916 0.000012371 0.000014869 0.000006113 0.000004808 -0.000002829 -0.000014562 -0.000000685 0.000003618 -0.000003693 0.000013728 -0.000000914 -0.000023540 0.000000044 0.000028241 -0.000010773 0.000012119 0.000003298 273.6512999999998 AuxInfo=1/0/N:11,13,14,15,16,12,9,10,17,8,18,7,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,15.1/rA:32ClSOOO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s3;s2s8;s7;s7;s4s8;s10;s10;s13;s14;s1s15s16;s4s5s6;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000212629 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H14ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.6512999999998 0 1 AuxInfo=1/0/N:11,13,14,15,16,12,9,10,17,8,18,7,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,15.1/rA:32ClSOOO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s3;s2s8;s7;s7;s4s8;s10;s10;s13;s14;s1s15s16;s4s5s6;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19494.inp" -scrdir="/scratch/" chk=000212629-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 000212629 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000263 0.000076 0.070784 0.020204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.258874e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1557.8056868048 224 512 224 75 75 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 32 32 32 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 0 273.6512999999998 AuxInfo=1/0/N:11,13,14,15,16,12,9,10,17,8,18,7,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,15.1/rA:32ClSOOO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s3;s2s8;s7;s7;s4s8;s10;s10;s13;s14;s1s15s16;s4s5s6;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.175144 0.000000 6.864318 2.748104 0.000000 7.739191 4.259012 3.791448 0.000000 8.667916 5.883335 4.287524 2.363724 0.000000 9.631701 6.353711 5.727185 2.273280 2.350540 0.000000 6.173634 1.961743 1.468859 4.496382 5.502779 6.653441 0.000000 7.458396 2.734552 1.478164 2.477032 3.287109 4.361941 2.461006 0.000000 8.160987 1.888998 2.427548 3.042999 4.412934 4.839441 2.741199 1.539422 0.000000 4.643487 2.885944 2.485426 4.727799 5.816204 6.954204 1.532898 3.316135 3.837832 0.000000 6.828261 2.877050 2.410202 5.933935 6.696950 8.006752 1.535377 3.666864 3.788193 2.539637 0.000000 6.661428 3.419947 2.501275 1.483598 2.774721 3.635330 3.169782 1.544935 2.577420 3.327450 4.621886 0.000000 4.108093 3.192770 3.778812 5.451979 6.888875 7.710876 2.576627 4.396842 4.578748 1.416521 3.356073 4.225017 0.000000 4.109032 4.148614 2.848421 4.905598 5.517227 6.965972 2.545927 3.725944 4.687186 1.418032 3.374548 3.467620 2.441022 0.000000 2.795523 4.559395 4.924523 6.218788 7.589058 8.397729 3.874339 5.516142 5.851316 2.461494 4.579302 5.050373 1.412108 2.828485 0.000000 2.795843 5.277606 4.246961 5.738130 6.356405 7.709772 3.854429 4.991982 5.935788 2.462595 4.595352 4.427865 2.828133 1.412871 2.459716 0.000000 1.825705 5.420767 5.087134 6.326999 7.333649 8.379892 4.348190 5.740410 6.409661 2.817794 5.066424 5.114964 2.426671 2.426651 1.408298 1.407148 0.000000 8.621838 5.453122 4.460573 1.415266 1.255298 1.375962 5.465326 3.191988 3.985305 5.759428 6.797732 2.448363 6.645256 5.692162 7.364503 6.506685 7.283551 0.000000 8.295214 3.703138 2.051767 2.714625 2.739823 4.087057 3.342073 1.103556 2.196437 4.257091 4.312771 2.167546 5.433316 4.452767 6.517337 5.717502 6.614644 2.921426 0.000000 9.083462 2.479405 2.838801 3.879849 4.885700 5.373509 3.262901 2.195583 1.100390 4.592239 3.926129 3.507233 5.390278 5.436084 6.725491 6.761731 7.296105 4.584913 2.428666 0.000000 8.496023 2.470144 3.375452 2.621876 4.365306 4.241924 3.644975 2.196601 1.101529 4.503110 4.805840 2.684830 5.061123 5.334481 6.236505 6.459790 6.831090 3.649577 2.744379 1.810706 0.000000 7.911758 2.999479 2.641713 6.121984 6.795732 8.054468 2.174466 3.721808 3.614943 3.492292 1.101638 4.952292 4.314356 4.324496 5.606218 5.616228 6.133436 6.902211 4.191884 3.440570 4.678802 0.000000 6.669425 3.099869 3.384029 6.642186 7.629088 8.796282 2.183433 4.529329 4.438384 2.785887 1.103100 5.347696 3.131102 3.793167 4.294257 4.804899 4.988042 7.630263 5.285077 4.620055 5.364950 1.795863 0.000000 6.659935 3.867885 2.660320 6.366326 6.803518 8.375794 2.171439 4.103555 4.560222 2.790623 1.105466 4.971105 3.764495 3.165011 4.774492 4.317113 4.980849 7.087577 4.603018 4.696786 5.598499 1.798861 1.790885 0.000000 5.933511 3.048893 2.865235 2.054912 3.784739 4.297083 2.998986 2.208033 2.801351 2.824743 4.532751 1.100739 3.415799 3.183988 4.178342 3.985942 4.402813 3.290783 3.099532 3.867851 2.820518 5.015490 5.058840 4.982321 0.000000 6.335631 4.275869 2.715905 2.126533 2.469621 3.879401 3.552462 2.180980 3.520319 3.468796 4.901547 1.102759 4.502767 3.146564 5.134954 3.985760 4.895567 2.574209 2.500067 4.343318 3.748563 5.328421 5.688704 5.010067 1.816316 0.000000 4.962455 2.768182 4.144482 5.714936 7.375693 7.973848 2.794960 4.632814 4.441673 2.181362 3.446039 4.626310 1.095641 3.437560 2.167053 3.923576 3.417022 7.002697 5.709689 5.189069 4.859400 4.249276 3.015548 4.110586 3.774724 5.120010 0.000000 4.971869 4.481066 2.477398 4.764482 4.922299 6.656424 2.728755 3.427887 4.634428 2.173562 3.454378 3.330791 3.431186 1.094582 3.923055 2.176101 3.421652 5.314614 3.915656 5.265667 5.354982 4.244765 4.131528 3.054831 3.404821 2.797401 4.340741 0.000000 2.923997 5.150150 5.900819 6.973055 8.507750 9.127960 4.758448 6.415052 6.582666 3.454778 5.387595 5.917956 2.184487 3.922226 1.093768 3.447682 2.177666 8.183665 7.453988 7.460720 6.875803 6.381143 4.935967 5.663722 4.958876 6.084627 2.503950 5.016803 0.000000 2.925662 6.245683 4.882080 6.204143 6.482815 7.985802 4.729121 5.605833 6.715372 3.455790 5.410063 4.960892 3.921907 2.184570 3.448133 1.093795 2.177026 6.780273 6.186654 7.518418 7.231800 6.395111 5.705646 4.970773 4.672280 4.302902 5.017308 2.517326 4.346725 0.000000 9.695761 6.264892 6.080388 2.399620 3.243310 1.017098 6.827498 4.662530 4.872083 7.093716 8.228745 3.878766 7.686677 7.253173 8.361452 7.957256 8.470625 2.085436 4.575503 5.465863 4.087740 8.288376 8.926911 8.705409 4.321052 4.319577 7.844300 7.085541 8.994526 8.323730 0.000000 10.404442 7.276844 6.452207 3.221424 2.613453 1.016007 7.486376 5.132921 5.681966 7.811275 8.788710 4.488707 8.633384 7.723053 9.299291 8.450013 9.197660 2.065855 4.691908 6.111186 5.134722 8.795814 9.630182 9.093326 5.227366 4.583995 8.936261 7.318606 10.056752 8.633588 1.767411 0.000000 C12H14ClNO3S 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 0 273.6512999999998 AuxInfo=1/0/N:11,13,14,15,16,12,9,10,17,8,18,7,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,15.1/rA:32ClSOOO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s3;s2s8;s7;s7;s4s8;s10;s10;s13;s14;s1s15s16;s4s5s6;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4488708 0.1918819 0.1532751 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= 10440 NPrTT= 51778 LenC2= 9089 LenP2D= 28795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.82D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1602.77690399261 -1602.70523636958 0.071667623028 -1602.99280540261 -0.287569033032 -1602.92384958126 0.068955821351 -1603.09848966203 -0.174640080767 -1603.12908167125 -0.030592009217 -1603.13002164367 -0.000939972423 -1603.13020620626 -0.000184562589 -1603.13022301879 -0.000016812527 -1603.13022613058 -0.000003111793 -1603.13049535135 -0.000269220772 -1603.13049617369 -0.000000822342 -1603.13049585594 0.000000317758 -1603.13049633667 -0.000000480731 -1603.13049634852 -0.000000011849 -1603.13049634944 -0.000000000925 -1603.13049634977 -0.000000000332 -1603.13049634981 -0.000000000042 -1603.13049634977 0.000000000045 -1603.13049635 19 1.597188539260e+03 -6.894728558808e+03 2.136603836393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237387. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.13D-14 1.01D-09 XBig12= 2.80D+02 8.08D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.13D-14 1.01D-09 XBig12= 9.29D+01 2.53D+00. 96 vectors produced by pass 2 Test12= 1.13D-14 1.01D-09 XBig12= 5.95D-01 1.25D-01. 96 vectors produced by pass 3 Test12= 1.13D-14 1.01D-09 XBig12= 4.15D-04 3.10D-03. 79 vectors produced by pass 4 Test12= 1.13D-14 1.01D-09 XBig12= 7.48D-08 3.10D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.01D-09 XBig12= 7.60D-12 2.73D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.01D-09 XBig12= 1.64D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 476 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.186 18.894 157.925 4.225 -11.516 141.027 330.714 43.352 261.465 21.716 -47.220 309.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2334.600S 2017-11-18T09:02:09.000+01:00 -100.70363 -88.08102 -18.80902 -18.78786 -18.75482 -14.03756 -10.05808 -10.00202 -9.97318 -9.97111 -9.95834 -9.93570 -9.93013 -9.92537 -9.92460 -9.92288 -9.92028 -9.89655 -9.18264 -7.68200 -7.00837 -6.99472 -6.99435 -5.70529 -5.70126 -5.69061 -1.01454 -0.96359 -0.93441 -0.84900 -0.81358 -0.77138 -0.73739 -0.72636 -0.69412 -0.67717 -0.65662 -0.61719 -0.57603 -0.56710 -0.55892 -0.53954 -0.51647 -0.50835 -0.47303 -0.46835 -0.44783 -0.44421 -0.42625 -0.42560 -0.40838 -0.39787 -0.39459 -0.39175 -0.38221 -0.37977 -0.37153 -0.35507 -0.35002 -0.34836 -0.34011 -0.32558 -0.31846 -0.31536 -0.29724 -0.28910 -0.27649 -0.26968 -0.26366 -0.24718 -0.24384 -0.23806 -0.22956 -0.22152 -0.19673 -0.05747 -0.05383 -0.02410 -0.01572 -0.01434 0.01118 0.02288 0.05461 0.07583 0.08326 0.09255 0.09736 0.10281 0.10999 0.11458 0.11926 0.13011 0.13957 0.14473 0.14852 0.15331 0.16001 0.16156 0.17208 0.18120 0.18265 0.18918 0.19974 0.20280 0.21643 0.22848 0.23018 0.25087 0.25304 0.25721 0.26181 0.26760 0.28644 0.29657 0.29846 0.30544 0.31805 0.31997 0.32532 0.34268 0.34967 0.35085 0.35925 0.36220 0.36709 0.37691 0.38669 0.39029 0.39924 0.40482 0.40825 0.41843 0.42271 0.43170 0.44369 0.44861 0.45360 0.45780 0.47747 0.49645 0.50959 0.51826 0.52768 0.54508 0.55850 0.56071 0.57705 0.59517 0.60642 0.62484 0.62653 0.64249 0.67227 0.69164 0.69685 0.71404 0.73199 0.74605 0.77148 0.78766 0.79053 0.79340 0.81914 0.82686 0.85413 0.86718 0.88282 0.89182 0.90632 0.92041 0.93435 0.95093 0.96762 0.97178 0.99583 1.01323 1.02439 1.04067 1.08155 1.08798 1.10387 1.11515 1.11597 1.15260 1.16868 1.17725 1.18455 1.18842 1.23652 1.26182 1.27770 1.37268 1.37969 1.40322 1.48631 1.64449 1.70046 1.74683 5.16971 5.18750 5.25330 5.87459 5.90547 5.90998 7.43759 8.80285 22.28242 22.34088 22.44423 22.49913 22.55886 22.56438 22.58764 22.62405 22.63998 22.66684 22.69057 22.77030 31.43075 41.50276 41.52376 41.53794 191.68079 217.70374 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 Cl S O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.057800 0.163102 -0.245354 -0.297901 -0.276257 -0.616761 -0.280341 -0.079573 -0.696959 0.535373 -0.659187 -0.285586 -0.360563 -0.378530 -0.212838 -0.213140 -0.111785 0.296048 0.279720 0.280298 0.281074 0.247061 0.226209 0.232337 0.250927 0.256197 0.249797 0.278007 0.255262 0.257865 0.339618 0.343683 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O O O N C C C C C C C C C C C C -0.057800 0.163102 -0.245354 -0.297901 -0.276257 0.066540 -0.280341 0.200146 -0.135588 0.535373 0.046420 0.221538 -0.110766 -0.100523 0.042424 0.044725 -0.111785 0.296048 0.00000 1.25529142e+00 8.90813620e-02 -7.90742460e-01 2.11186245e+02 1.88940427e+01 1.57924515e+02 4.22473823e+00 -1.15162564e+01 1.41026689e+02 -6.6409 -2.9675 -0.0016 -0.0016 0.0002 2.0135 20.1130 32.1637 41.6555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9910 32.0510 41.6188 52.7828 71.1766 87.8483 92.2478 130.6473 188.8507 212.4409 223.2066 235.7647 241.3880 283.9052 299.9511 311.3409 353.3387 363.8040 407.5513 413.8690 444.3624 464.5014 492.2768 507.3373 521.7149 524.0109 550.5038 607.0164 625.6865 633.8291 675.6289 703.5201 710.1556 724.6533 767.2378 789.4165 828.1608 833.8889 841.3844 857.2711 899.4592 951.7363 976.6812 978.6651 999.5413 1010.1820 1034.3931 1058.2668 1064.9915 1068.8757 1074.7881 1081.1790 1101.5221 1116.3225 1175.0121 1184.2863 1214.8293 1231.1183 1267.1166 1291.3346 1301.7483 1304.6718 1332.2823 1363.4613 1375.7277 1385.1633 1389.0248 1442.7022 1448.8365 1453.3842 1456.2943 1473.3540 1582.2403 1588.9086 1595.7855 1692.9051 2993.3858 3041.9380 3043.7889 3061.4396 3093.0417 3116.1102 3122.4526 3127.6839 3138.8100 3152.5354 3170.1691 3174.1492 3557.4607 3714.6421 8.3538 5.5371 5.2768 5.5945 5.0106 6.6264 4.3737 8.8029 5.7690 3.1221 3.9328 2.1244 1.7404 4.1784 3.5398 4.6781 4.7565 5.0896 2.9535 3.2597 5.6483 4.0263 3.8022 1.1563 1.0822 5.8777 3.3053 6.3037 7.1357 5.4433 5.5697 11.2724 4.0532 3.5118 3.9722 4.1076 1.3907 2.5526 1.4362 2.8319 1.8140 1.3580 3.0908 1.3730 4.0641 8.4617 1.7228 1.9800 1.7900 2.7559 1.9815 1.7525 4.4681 1.4271 1.5856 1.1191 1.3050 3.8302 1.2329 1.2496 2.2781 1.2245 1.5537 5.6039 1.3723 1.2089 3.6909 1.0960 1.0918 1.0518 1.0856 2.2038 7.7209 1.2055 6.3051 7.4299 1.0357 1.0591 1.0579 1.0839 1.0986 1.1012 1.1091 1.1088 1.0892 1.0883 1.0955 1.0970 1.0446 1.1058 0.0020 0.0034 0.0054 0.0092 0.0150 0.0301 0.0219 0.0885 0.1212 0.0830 0.1154 0.0696 0.0597 0.1984 0.1876 0.2672 0.3499 0.3969 0.2890 0.3290 0.6571 0.5118 0.5429 0.1754 0.1736 0.9509 0.5902 1.3685 1.6459 1.2884 1.4979 3.2872 1.2043 1.0865 1.3776 1.5082 0.5620 1.0458 0.5990 1.2262 0.8647 0.7247 1.7371 0.7748 2.3923 5.0875 1.0860 1.3065 1.1962 1.8551 1.3486 1.2070 3.1942 1.0478 1.2898 0.9248 1.1347 3.4204 1.1663 1.2277 2.2744 1.2281 1.6248 6.1380 1.5303 1.3666 4.1956 1.3441 1.3503 1.3090 1.3564 2.8186 11.3883 1.7931 9.4600 12.5458 5.4678 5.7743 5.7747 5.9852 6.1924 6.2998 6.3714 6.3905 6.3227 6.3725 6.4869 6.5118 7.7890 8.9901 0.2628 3.0094 2.9283 3.1012 2.6711 0.1296 1.2025 0.3007 1.0228 6.5696 0.5033 7.6088 1.0271 2.7190 14.4927 1.9789 5.1270 6.0461 0.0919 5.2874 21.1044 11.9149 2.1065 243.8070 68.8073 9.2191 32.5290 4.3070 2.0994 2.7706 6.5968 32.2119 7.5804 10.5443 36.8682 28.9136 27.2602 7.0586 33.2456 7.7091 16.4870 0.5407 89.8324 11.7453 40.1480 149.9888 3.8475 53.5196 11.1070 4.4207 77.3038 15.5029 72.0679 1.3456 35.4380 2.2643 10.7426 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