Gaussian 09 GINC-KIMIK2076 CBGUSER 000231441 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.20949999999988 0 1 AuxInfo=1/0/N:11,9,7,6,8,10,15,16,13,14,12,4,3,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:32SNN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s7;s1s8;s9;s1s3;s12;s2s4s13;s5s13;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15667.inp" -scrdir="/scratch/" chk=000231441.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 000231441 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 15 16 10 12 5 14 31 12 16 14 16 15 7 8 17 18 9 19 20 10 21 22 11 23 24 25 26 27 28 29 13 14 15 30 32 1.8235 1.7426 1.3735 1.3926 1.0113 1.3474 1.3885 1.3769 1.3499 1.3502 1.5341 1.5375 1.1075 1.1075 1.5353 1.1072 1.1072 1.5219 1.1101 1.1101 1.5269 1.1078 1.1077 1.1079 1.1079 1.096 1.096 1.0959 1.4094 1.448 1.4389 1.081 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 5 5 14 12 14 2 7 7 7 8 8 17 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 1 1 1 8 8 25 9 9 9 27 27 28 1 1 3 12 12 14 2 2 4 5 5 13 3 3 4 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 14 31 31 16 16 15 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 27 28 29 28 29 29 3 13 13 14 15 15 4 13 13 13 30 30 4 32 32 104.7097 110.6832 121.1206 128.1961 118.572 113.8928 108.3545 111.2286 109.8824 109.8834 109.9291 109.9306 105.8469 111.3891 110.0522 110.0543 109.7374 109.7364 105.7155 110.467 109.3764 109.3776 110.7935 110.7939 105.9213 111.6538 109.8978 109.8992 109.6943 109.6946 105.8351 105.9635 109.9994 109.9979 112.3599 112.3601 106.1983 111.6654 111.6639 111.1649 107.3735 107.3673 107.3702 119.6525 119.2447 121.1028 115.6677 139.3132 105.0191 129.5818 106.1348 124.2835 109.8083 123.0934 127.0983 126.4813 115.8191 117.6996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 14 31 5 5 31 31 16 16 12 12 16 16 14 14 2 2 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 3 3 12 12 15 15 12 12 14 14 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 12 12 5 5 14 14 14 14 12 12 16 16 14 14 16 16 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 8 25 26 3 13 15 15 4 13 4 13 1 13 4 32 2 13 3 32 13 30 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 14 15 14 15 2 4 2 4 5 30 5 30 179.9821 58.3013 -58.3377 0.0017 -179.9985 -0.0006 179.9994 -179.9998 -0.0004 0.0003 179.9997 179.997 -0.0028 0.0071 179.9906 -179.9981 0.0025 -0.0066 -179.9899 0.0013 179.9993 -179.9941 58.0641 -58.0521 58.0457 -63.8961 179.9877 -58.0314 -179.9731 63.9106 179.9865 -57.8096 57.7814 -58.0805 64.1234 179.7144 58.0511 -179.745 -64.1539 -179.9841 58.057 -58.0239 -57.8602 -179.8191 64.1 57.89 -64.0689 179.8502 -179.9987 -59.8451 59.8496 58.6336 178.7872 -61.5181 -58.6293 61.5242 -178.7811 60.0592 -60.1733 179.9416 -177.8648 61.9027 -57.9823 -62.0188 177.7487 57.8637 179.9995 -0.0002 -0.0007 179.9997 -179.9986 0.0008 0.0011 -179.9994 179.9981 0.0002 -0.0015 -179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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= 8778 NPrTT= 43748 LenC2= 7194 LenP2D= 22797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.50D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00269 0.00299 0.00314 0.00410 0.00477 0.01130 0.01636 0.01719 0.01735 0.01755 0.01776 0.01867 0.01940 0.02057 0.02121 0.02189 0.03434 0.03462 0.03489 0.03672 0.04414 0.04777 0.04793 0.04825 0.04882 0.05068 0.05493 0.05560 0.08060 0.08315 0.08389 0.08392 0.10393 0.12033 0.12198 0.12241 0.12253 0.13586 0.14629 0.15761 0.16000 0.16006 0.16033 0.16071 0.17847 0.21121 0.21898 0.21902 0.21907 0.22723 0.23420 0.24264 0.24409 0.24999 0.25156 0.26636 0.28552 0.28982 0.29117 0.29614 0.30172 0.30457 0.32381 0.32593 0.32653 0.32822 0.32826 0.32840 0.32848 0.32864 0.32888 0.32900 0.33414 0.33953 0.34129 0.34412 0.34845 0.35872 0.37023 0.39529 0.43497 0.45336 0.45735 0.46152 0.48546 0.49550 0.53317 0.53529 0.55740 RFO step: Lambda=-1.21889624D-06. 1 2 0.00138579 0.00000080 0.00000044 0.00000033 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 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.59449 3.41655 2.64465 2.60709 1.92355 2.57104 2.60136 2.58197 2.56915 2.57282 2.92140 2.92582 2.09685 2.09684 2.92128 2.09752 2.09754 2.90405 2.09397 2.09400 2.91796 2.09598 2.09599 2.08134 2.08132 2.09067 2.09067 2.08888 2.69556 2.71842 2.71333 2.05615 2.06681 1.76307 1.96201 2.08606 2.23511 2.06959 1.96096 1.83697 1.96694 1.90741 1.90740 1.91081 1.91071 1.85734 1.97407 1.90892 1.90895 1.90642 1.90632 1.85540 1.94197 1.90838 1.90820 1.91917 1.91923 1.86525 1.97053 1.90568 1.90573 1.91168 1.91172 1.85491 1.90254 1.86661 1.86678 1.96489 1.96488 1.89309 1.93741 1.93742 1.94544 1.87823 1.88129 1.88129 2.09290 2.09572 2.09457 2.01292 2.43354 1.83672 2.23434 1.84801 2.20083 1.94107 2.08152 2.26060 2.22749 2.02080 2.03490 3.14034 1.01149 -1.01391 0.00070 -3.14079 0.00010 3.14153 3.14135 -0.00023 -0.00006 3.14155 -3.14121 0.00028 0.00031 3.14138 -3.14146 0.00012 -0.00049 -3.14156 0.00006 -3.14154 -3.14035 1.01392 -1.01153 1.01420 -1.11472 -3.14016 -1.01186 -3.14078 1.11697 -3.14036 -1.01703 1.01953 -1.01365 1.10969 -3.13694 1.01620 3.13954 -1.10709 -3.14140 1.01087 -1.01039 -1.01108 3.14119 1.11993 1.01149 -1.11943 -3.14068 -3.13953 -1.07130 1.07522 1.02661 3.09484 -1.04183 -1.02268 1.04556 -3.09111 1.04408 -1.04418 3.14154 -3.11156 1.08337 -1.01409 -1.08357 3.11136 1.01389 3.14091 -0.00050 -0.00057 3.14120 -3.14122 0.00038 0.00025 -3.14133 3.14122 -0.00035 -0.00020 3.14141 0.00017 -0.00044 -0.00015 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00008 -0.00029 -0.00005 0.00005 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00018 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00004 0.00005 0.00005 0.00005 0.00004 0.00008 -0.00010 0.00017 0.00002 -0.00004 -0.00017 0.00016 -0.00013 -0.00004 -0.00002 0.00008 -0.00008 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00018 0.00005 0.00006 0.00007 0.00007 -0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00002 0.00004 -0.00006 0.00017 -0.00011 -0.00006 0.00009 0.00005 -0.00013 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00022 0.00010 0.00008 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 0.00005 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00006 -0.00002 -0.00004 -0.00002 0.00003 -0.00004 0.00005 -0.00007 0.00002 0.00002 0.00001 -0.00012 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00007 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00015 -0.00015 0.00009 0.00010 0.00013 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00010 -0.00015 0.00005 -0.00004 0.00005 0.00000 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00015 0.00016 0.00003 -0.00013 0.00018 -0.00002 -0.00017 0.00013 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 0.00000 0.00087 -0.00159 -0.00031 -0.00006 0.00005 -0.00018 0.00003 0.00003 -0.00021 -0.00058 -0.00014 0.00028 0.00004 0.00004 -0.00010 0.00005 0.00005 -0.00069 0.00004 0.00004 -0.00012 0.00004 0.00004 0.00012 0.00014 0.00008 0.00008 0.00009 0.00009 0.00004 0.00039 0.00008 -0.00014 -0.00037 0.00039 -0.00045 0.00006 -0.00006 0.00027 -0.00012 -0.00002 0.00003 0.00005 -0.00003 -0.00005 0.00002 -0.00005 0.00000 0.00002 0.00004 0.00005 -0.00006 0.00040 -0.00033 -0.00032 0.00023 0.00025 -0.00025 -0.00001 0.00002 0.00001 0.00007 0.00008 -0.00018 -0.00095 0.00011 0.00018 0.00051 0.00047 -0.00034 0.00010 0.00010 0.00008 0.00002 -0.00016 -0.00016 0.00020 -0.00024 0.00004 0.00012 -0.00001 -0.00011 0.00064 -0.00030 -0.00034 0.00013 0.00061 -0.00074 -0.00002 0.00008 -0.00006 0.00019 0.00006 0.00031 0.00011 0.00032 -0.00013 -0.00002 0.00006 0.00033 -0.00005 0.00021 0.00028 0.00007 -0.00049 0.00077 0.00005 -0.00026 0.00057 -0.00070 -0.00013 0.00009 0.00009 0.00007 0.00013 0.00012 0.00010 0.00016 0.00005 0.00002 0.00008 0.00020 0.00053 -0.00015 0.00021 0.00053 -0.00014 0.00019 0.00052 -0.00016 0.00011 0.00001 0.00021 0.00011 0.00001 0.00021 0.00009 -0.00001 0.00019 0.00002 -0.00016 0.00014 0.00002 -0.00016 0.00014 0.00004 -0.00013 0.00016 0.00014 -0.00002 0.00006 0.00021 0.00005 0.00013 0.00008 -0.00008 0.00000 -0.00003 0.00004 0.00018 0.00025 -0.00034 -0.00008 -0.00038 -0.00012 0.00026 0.00001 0.00033 0.00007 0.00109 -0.00149 -0.00023 -0.00007 0.00002 -0.00021 -0.00001 0.00006 -0.00015 -0.00055 -0.00016 0.00026 0.00003 0.00003 -0.00012 0.00004 0.00004 -0.00075 0.00003 0.00003 -0.00013 0.00004 0.00004 0.00011 0.00012 0.00006 0.00006 0.00006 0.00003 0.00002 0.00035 0.00006 -0.00011 -0.00041 0.00045 -0.00053 0.00008 -0.00005 0.00028 -0.00024 -0.00007 0.00005 0.00006 -0.00003 -0.00004 0.00003 -0.00008 0.00001 0.00002 0.00005 0.00006 -0.00005 0.00033 -0.00032 -0.00031 0.00024 0.00026 -0.00023 -0.00005 0.00003 0.00003 0.00007 0.00007 -0.00017 -0.00100 -0.00003 0.00003 0.00060 0.00056 -0.00022 0.00010 0.00010 0.00005 0.00002 -0.00014 -0.00014 0.00017 -0.00024 0.00007 0.00011 0.00002 -0.00013 0.00066 -0.00030 -0.00036 0.00023 0.00047 -0.00069 -0.00006 0.00013 -0.00007 0.00015 0.00002 0.00027 0.00009 0.00030 -0.00013 -0.00002 0.00006 0.00033 -0.00005 0.00021 0.00028 0.00007 -0.00050 0.00078 0.00006 -0.00026 0.00057 -0.00071 -0.00013 0.00010 0.00009 0.00007 0.00012 0.00013 0.00012 0.00017 0.00004 0.00002 0.00007 0.00020 0.00051 -0.00013 0.00020 0.00050 -0.00013 0.00020 0.00050 -0.00013 0.00011 0.00003 0.00019 0.00010 0.00002 0.00018 0.00009 0.00001 0.00018 0.00002 -0.00031 0.00030 0.00004 -0.00028 0.00032 0.00002 -0.00031 0.00030 0.00014 -0.00001 0.00007 0.00021 0.00005 0.00013 0.00009 -0.00007 0.00001 -0.00003 0.00003 0.00018 0.00025 -0.00034 -0.00008 -0.00038 -0.00012 0.00027 0.00001 0.00033 0.00007 3.59557 3.41506 2.64442 2.60702 1.92357 2.57083 2.60134 2.58203 2.56900 2.57227 2.92124 2.92608 2.09688 2.09687 2.92116 2.09756 2.09757 2.90331 2.09401 2.09403 2.91782 2.09602 2.09603 2.08145 2.08145 2.09073 2.09073 2.08894 2.69559 2.71844 2.71368 2.05620 2.06670 1.76266 1.96245 2.08554 2.23519 2.06955 1.96124 1.83673 1.96687 1.90746 1.90746 1.91078 1.91067 1.85737 1.97399 1.90892 1.90897 1.90647 1.90638 1.85534 1.94230 1.90806 1.90789 1.91941 1.91949 1.86503 1.97048 1.90571 1.90576 1.91175 1.91179 1.85474 1.90154 1.86657 1.86681 1.96550 1.96544 1.89287 1.93751 1.93752 1.94549 1.87825 1.88115 1.88115 2.09306 2.09548 2.09464 2.01304 2.43356 1.83659 2.23500 1.84771 2.20048 1.94130 2.08198 2.25991 2.22743 2.02093 2.03483 3.14049 1.01151 -1.01364 0.00079 -3.14049 -0.00002 3.14151 3.14141 0.00010 -0.00011 -3.14142 -3.14093 0.00035 -0.00019 -3.14103 -3.14140 -0.00015 0.00008 3.14092 -0.00007 -3.14145 -3.14026 1.01399 -1.01141 1.01433 -1.11460 -3.14000 -1.01182 -3.14076 1.11704 -3.14016 -1.01652 1.01940 -1.01345 1.11019 -3.13707 1.01640 3.14004 -1.10722 -3.14129 1.01089 -1.01019 -1.01098 3.14120 1.12012 1.01159 -1.11942 -3.14050 -3.13951 -1.07161 1.07551 1.02665 3.09456 -1.04150 -1.02265 1.04525 -3.09081 1.04422 -1.04419 -3.14158 -3.11135 1.08342 -1.01397 -1.08348 3.11129 1.01390 3.14088 -0.00047 -0.00040 3.14145 -3.14156 0.00031 -0.00014 -3.14145 3.14149 -0.00035 0.00013 3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000063 0.004809 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.192429e-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 R33 1 1 2 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 15 16 10 12 5 14 31 12 16 14 16 15 7 8 17 18 9 19 20 10 21 22 11 23 24 25 26 27 28 29 13 14 15 30 32 1.9021 1.808 1.3995 1.3796 1.0179 1.3605 1.3766 1.3663 1.3595 1.3615 1.5459 1.5483 1.1096 1.1096 1.5459 1.11 1.11 1.5368 1.1081 1.1081 1.5441 1.1091 1.1092 1.1014 1.1014 1.1063 1.1063 1.1054 1.4264 1.4385 1.4358 1.0881 1.0937 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-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 = -0.0003|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 5 5 14 12 14 2 7 7 7 8 8 17 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 1 1 1 8 8 25 9 9 9 27 27 28 1 1 3 12 12 14 2 2 4 5 5 13 3 3 4 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 14 31 31 16 16 15 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 27 28 29 28 29 29 3 13 13 14 15 15 4 13 13 13 30 30 4 32 32 101.0167 112.4146 119.5227 128.0626 118.579 112.3547 105.2505 112.6974 109.2868 109.2858 109.4814 109.4755 106.4178 113.1061 109.3729 109.3748 109.2295 109.2242 106.3064 111.2666 109.3423 109.3317 109.9604 109.964 106.8711 112.9028 109.1874 109.1905 109.531 109.5333 106.2785 109.0074 106.9488 106.9585 112.58 112.5793 108.4659 111.0056 111.0059 111.4653 107.6148 107.7899 107.79 119.9142 120.0759 120.01 115.332 139.4315 105.2365 128.0183 105.8832 126.0985 111.2151 119.2621 129.5228 127.6258 115.7831 116.5911 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 12 12 12 10 10 14 31 5 5 31 31 16 16 12 12 16 16 14 14 2 2 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 3 3 12 12 15 15 12 12 14 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 10 10 10 12 12 5 5 14 14 14 14 12 12 16 16 14 14 16 16 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 8 25 26 3 13 15 15 4 13 4 13 1 13 4 32 2 13 3 32 13 30 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 14 15 14 15 2 4 2 4 5 30 5 179.9285 57.9544 -58.0925 0.0398 -179.9541 0.006 179.9964 179.9863 -0.0129 -0.0032 -180.0024 -179.978 0.0159 0.0177 -180.0124 -179.9923 0.0068 -0.0282 180.0021 0.0037 -179.9972 -179.9289 58.0931 -57.9562 58.1093 -63.8687 -179.918 -57.9753 -179.9533 63.9974 -179.9295 -58.2713 58.4148 -58.0777 63.5805 -179.7333 58.2241 179.8823 -63.4316 -179.9888 57.9184 -57.8908 -57.9304 179.9767 64.1675 57.9542 -64.1386 -179.9478 -179.8818 -61.3808 61.6055 58.8204 177.3215 -59.6922 -58.595 59.906 -177.1077 59.8214 -59.8269 -180.003 -178.279 62.0727 -58.1034 -62.0838 178.2679 58.0919 179.961 -0.0286 -0.0329 179.9776 -179.9788 0.022 0.0142 -179.9851 179.9789 -0.0202 -0.0113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.20949999999988 AuxInfo=1/0/N:11,9,7,6,8,10,15,16,13,14,12,4,3,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:32SNN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s7;s1s8;s9;s1s3;s12;s2s4s13;s5s13;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.989246 0.000000 2.678701 4.106746 0.000000 4.579692 2.505739 2.445199 0.000000 4.695618 1.373550 4.598557 3.618731 0.000000 4.093655 8.900585 5.322136 7.762282 8.772117 0.000000 5.205677 10.156409 6.776980 9.199554 9.887902 1.534149 0.000000 2.677235 7.623424 4.438118 6.793931 7.370214 1.537536 2.534922 0.000000 6.566778 11.432467 7.811084 10.256277 11.261982 2.535523 1.535326 3.901578 0.000000 1.823477 6.394200 2.932764 5.327530 6.341389 2.513262 3.879101 1.521867 5.048782 0.000000 7.737109 12.688599 9.217502 11.657596 12.411594 3.895523 2.533496 5.068415 1.526871 6.372077 0.000000 1.742603 3.575238 1.347403 2.837221 3.685704 5.336158 6.645236 4.137720 7.871322 2.824085 9.165983 0.000000 2.724479 2.270858 2.400805 2.497789 2.282574 6.654403 7.887314 5.353456 9.179976 4.163780 10.420167 1.409395 0.000000 4.040350 1.392568 2.736839 1.376932 2.275316 7.732677 9.063375 6.555345 10.267299 5.220954 11.581199 2.418921 1.448032 0.000000 3.402061 2.208519 3.820121 3.623536 1.350168 7.494964 8.566214 6.061888 9.961770 5.118471 11.083552 2.670668 1.438914 2.290668 0.000000 3.966306 3.636751 1.388543 1.349862 4.512788 6.630725 8.113491 5.818707 9.077682 4.305256 10.516318 2.352262 2.739580 2.285539 4.129585 0.000000 4.416743 9.009351 5.283062 7.702848 8.982331 1.107516 2.176211 2.179785 2.767124 2.745157 4.188665 5.463179 6.814005 7.791279 7.750237 6.517856 0.000000 4.416623 9.008887 5.282478 7.702211 8.981999 1.107524 2.176230 2.179810 2.767028 2.744948 4.188775 5.462779 6.813629 7.790769 7.749984 6.517199 1.767227 0.000000 5.290612 10.241317 7.071001 9.446021 9.884943 2.178133 1.107179 2.768066 2.175132 4.178758 2.764124 6.814835 7.982642 9.214579 8.552866 8.424996 2.541511 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4.781563 1.774852 0.000000 2.460202 6.441327 2.759055 5.142533 6.601950 2.840251 4.280980 2.207833 5.311697 1.101399 6.714295 2.978825 4.354904 5.203171 5.451603 4.010048 3.162867 2.615202 4.813192 4.472174 3.114643 2.554025 5.192189 5.488215 0.000000 2.460333 6.443664 2.760712 5.145009 6.603820 2.842015 4.281444 2.207816 5.313606 1.101389 6.715276 2.980257 4.356578 5.205451 5.452990 4.012152 2.616051 3.167358 4.470681 4.813608 2.552609 3.114611 5.491865 5.194013 1.787343 0.000000 8.051086 13.022077 9.525892 11.970839 12.819134 4.282393 2.842379 5.309134 2.198406 6.691280 1.106335 9.500202 10.786030 11.903801 11.484192 10.798541 4.470913 4.812485 2.616036 3.164945 5.192363 5.490908 3.108171 2.547883 7.100836 6.872750 0.000000 8.049935 13.020236 9.526107 11.970357 12.816751 4.282544 2.842428 5.308683 2.198412 6.691481 1.106336 9.499447 10.784602 11.902587 11.481994 10.798781 4.813160 4.471060 3.164775 2.616200 5.488998 5.192438 2.547780 3.108198 6.873233 7.101933 1.785707 0.000000 8.898770 13.753335 10.016053 12.460892 13.686339 4.777162 3.538292 6.091307 2.203491 7.322331 1.105386 10.186056 11.543996 12.552866 12.379237 11.208250 4.935239 4.934310 3.817963 3.818037 6.258034 6.258098 2.528696 2.528661 7.492639 7.494301 1.786934 1.786936 0.000000 3.433888 3.225142 4.509648 4.655793 2.117953 7.637431 8.658711 6.150109 10.106838 5.311766 11.195265 3.213033 2.287776 3.352953 1.088066 5.019044 7.934198 7.931969 8.603202 8.599755 6.071976 6.068671 10.328524 10.331386 5.661208 5.662023 11.195096 11.192531 12.196609 0.000000 6.054681 1.017896 4.868940 2.861944 2.097289 9.913102 11.278075 8.731516 12.489261 7.371437 13.836463 4.511423 3.246305 2.161253 3.152898 4.158772 9.936266 9.934370 11.419814 11.417321 8.912549 8.909147 12.503385 12.505526 7.333296 7.335845 13.991144 13.989269 14.689994 4.129582 0.000000 4.849473 4.527982 2.097836 2.091820 5.562723 6.763082 8.307171 6.246659 9.083510 4.731494 10.600834 3.319087 3.825714 3.261304 5.208894 1.093710 6.512989 6.514183 8.714305 8.715137 6.775863 6.775076 8.897219 8.896126 4.333859 4.335912 10.953795 10.954688 11.215730 6.111124 4.945508 0.000000 1.6623247 0.1353531 0.1257589 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= 186 186 186 186 186 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 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= 8778 NPrTT= 43748 LenC2= 7140 LenP2D= 22574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.51D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1044.56905579568 -1044.61541019271 -0.046354397032 -1044.83218808089 -0.216777888173 -1044.83791401790 -0.005725937013 -1044.86755432395 -0.029640306050 -1044.86923797704 -0.001683653089 -1044.86948157576 -0.000243598722 -1044.86950545879 -0.000023883033 -1044.86951165531 -0.000006196517 -1044.86968253464 -0.000170879328 -1044.86968266037 -0.000000125737 -1044.86968262657 0.000000033802 -1044.86968275222 -0.000000125652 -1044.86968275943 -0.000000007210 -1044.86968275978 -0.000000000350 -1044.86968275983 -0.000000000045 -1044.86968275981 0.000000000017 -1044.86968276 17 1.041055584045e+03 -4.672874590497e+03 1.475383479880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.00046719e-01 7.54329112e-02 -2.02074542e-04 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 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002452700 -0.031862421 -0.000566588 -0.023666291 0.014677347 0.000217447 0.005595741 0.020561462 0.000381920 0.013312970 -0.006454179 -0.000082096 0.014486812 -0.027358843 -0.000447368 0.001311820 -0.003323004 -0.000066166 -0.000900249 0.004548904 0.000075257 -0.007014271 -0.000627870 -0.000017599 -0.000876534 0.000259356 -0.000009204 -0.007062845 0.019122365 0.000324836 -0.006044394 0.002052475 0.000023253 0.005900988 0.008785279 0.000163925 0.024364494 0.000629134 0.000047925 -0.009986505 0.007370868 0.000099395 -0.005467516 0.017558166 0.000297970 -0.011220110 -0.003719496 -0.000108872 -0.000202246 -0.000263579 0.001658215 -0.000193482 -0.000231753 -0.001670741 0.000077742 0.000090079 0.002040496 0.000088269 0.000142465 -0.002024579 0.000795663 0.001650596 -0.000025256 0.000794703 0.001636649 0.000087439 0.000879503 -0.000136454 -0.001103462 0.000885399 -0.000154165 0.001112641 0.000578522 -0.003774635 0.001150204 0.000580667 -0.003725646 -0.001275865 0.000514107 -0.003810497 0.005579464 0.000523326 -0.003617172 -0.005709581 -0.005948314 0.003318724 0.000046470 0.003063606 -0.006904135 -0.000110883 0.005768612 -0.000100645 0.000008180 0.001512511 -0.006339374 -0.000096774 0.031862421 0.007661933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1044.87802741022 -1044.87805891816 -0.000031507937 -1044.87804669773 0.000012220429 -1044.87806051940 -0.000013821672 -1044.87826173217 -0.000201212772 -1044.87826186188 -0.000000129708 -1044.87826182178 0.000000040101 -1044.87826192699 -0.000000105209 -1044.87826193187 -0.000000004880 -1044.87826193198 -0.000000000114 -1044.87826193200 -0.000000000021 -1044.87826193200 0.000000000005 -1044.87826193 12 1.040660530044e+03 -4.647584043573e+03 1.462985913453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 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 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 -88.104872 -14.084257 -14.051766 -14.020803 -14.015041 -9.994585 -9.993698 -9.976984 -9.947063 -9.939840 -9.932178 -9.907021 -9.898901 -9.893062 -9.892558 -9.882452 -7.706323 -5.729353 -5.723794 -5.716579 -0.982798 -0.916614 -0.838940 -0.768712 -0.756703 -0.741113 -0.717971 -0.686000 -0.642686 -0.609333 -0.604551 -0.574206 -0.564338 -0.529978 -0.518695 -0.512068 -0.477947 -0.454144 -0.437327 -0.426625 -0.421739 -0.407657 -0.401801 -0.391012 -0.385207 -0.371144 -0.361438 -0.354762 -0.344121 -0.324869 -0.317176 -0.313388 -0.297716 -0.292859 -0.288724 -0.279751 -0.276041 -0.268561 -0.259844 -0.250734 -0.244032 -0.218333 -0.210218 -0.093073 -0.054576 -0.017900 -0.011406 0.023087 0.055091 0.080460 0.081570 0.087195 0.096121 0.104070 0.107812 0.121018 0.135951 0.137508 0.138440 0.142342 0.148199 0.158375 0.169711 0.170070 0.175761 0.178342 0.180213 0.186304 0.196677 0.204628 0.204826 0.223283 0.230486 0.234742 0.237907 0.244059 0.244161 0.251776 0.254428 0.260879 0.269910 0.274887 0.281107 0.296297 0.299400 0.301075 0.312190 0.319633 0.321395 0.324965 0.334203 0.343910 0.348437 0.363490 0.365709 0.375615 0.395061 0.400039 0.403732 0.409712 0.430168 0.436505 0.451405 0.458539 0.472644 0.474766 0.486769 0.491043 0.507184 0.510412 0.519481 0.533739 0.547315 0.561827 0.568337 0.583407 0.599616 0.623148 0.625780 0.640007 0.688102 0.690289 0.699390 0.702528 0.743405 0.778357 0.809977 0.823806 0.845609 0.855802 0.887848 0.897511 0.918200 0.945797 0.956240 0.974112 0.990716 0.991192 1.003956 1.028660 1.059701 1.073470 1.079737 1.081804 1.093185 1.134021 1.134715 1.147372 1.157205 1.163746 1.174399 1.182615 1.198132 1.231580 1.304720 1.341444 1.380403 1.440898 1.465687 1.486413 5.115778 5.150295 5.288576 7.458853 22.317587 22.465218 22.486052 22.547771 22.558461 22.592532 22.604382 22.638876 22.664317 22.673801 22.697747 31.403412 31.458878 31.515938 31.522030 191.719563 121.095947 22.044848 22.049359 22.046176 22.045535 15.955275 15.953768 15.956107 15.953923 15.951991 15.956933 15.957818 15.958222 15.958451 15.958788 15.957706 18.392194 17.451948 17.460987 17.471436 1.890507 1.853399 2.067775 2.026477 1.812045 1.571424 1.593879 1.642413 1.543533 1.807218 1.707907 1.541123 1.597728 1.316658 1.271271 1.778661 1.702073 1.657857 0.843130 1.154033 1.447242 0.901901 1.412254 1.404272 1.120705 1.158833 1.169072 1.253956 1.408998 1.143497 1.354785 1.277380 1.642647 1.072963 1.196569 1.022068 1.526952 1.983916 1.512933 1.990417 1.593325 1.931046 1.848013 1.836760 1.897480 1.922124 1.896535 2.480884 1.721978 2.098161 0.954229 1.035607 1.321771 1.680163 1.149530 1.287261 1.177876 1.235462 1.549248 1.441226 1.015636 1.784895 1.218158 1.652752 0.877618 1.134855 1.509047 1.102040 1.620971 1.227888 1.119480 1.587828 1.183792 1.492634 1.580176 1.474732 1.482383 1.681263 1.456403 1.762522 1.666309 1.188456 1.221921 1.215895 1.502554 1.154145 1.571692 1.804825 1.279766 1.416940 1.933456 1.392148 2.343207 1.824793 1.388911 2.136214 1.342426 2.015881 2.518087 2.186447 2.912052 2.396990 2.616052 1.351634 2.611525 2.525539 2.694163 2.178385 1.755802 1.712779 2.361307 2.981499 1.948066 1.863688 2.931411 2.077393 2.204807 2.479799 2.684232 2.340305 2.070207 2.471044 2.288826 2.316638 2.196047 2.488780 2.645325 2.739775 3.047131 2.719065 2.705164 2.782983 2.800037 2.962437 3.092647 3.028424 3.093433 2.414607 3.095437 2.846561 2.701551 2.538366 2.738881 2.595805 2.625772 3.032254 2.611366 2.582500 2.794842 2.744595 2.835810 2.602367 2.698156 2.626484 3.626101 2.693163 3.912310 4.069992 3.808813 2.842693 13.841002 13.881079 13.874808 29.788064 57.411311 57.397289 57.415108 57.407725 57.412251 57.400331 57.404084 57.391067 57.378839 57.370572 57.390064 80.093418 80.048497 80.069907 80.069913 495.289774 1.040660530044D+03 PT1175.900S Wed Jan 3 11:52:43 2018 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 S N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.282402 -0.365527 -0.010177 -0.012522 0.011679 -0.369369 -0.352604 -0.357613 -0.357743 -0.687182 -0.707449 -0.313497 0.214759 0.090578 -0.399685 -0.361425 0.196859 0.196845 0.192357 0.192364 0.217384 0.217384 0.197409 0.197392 0.283548 0.283536 0.213781 0.213796 0.220186 0.278215 0.347963 0.246356 0.00000 -9.99459 -9.99370 -9.97698 -9.94706 -9.93984 -9.93218 -9.90702 -9.89890 -9.89306 -9.89256 -9.88245 -7.70632 -5.72935 -5.72379 -5.71658 -0.98280 -0.91661 -0.83894 -0.76871 -0.75670 -0.74111 -0.71797 -0.68600 -0.64269 -0.60933 -0.60455 -0.57421 -0.56434 -0.52998 -0.51870 -0.51207 -0.47795 -0.45414 -0.43733 -0.42663 -0.42174 -0.40766 -0.40180 -0.39101 -0.38521 -0.37114 -0.36144 -0.35476 -0.34412 -0.32487 -0.31718 -0.31339 -0.29772 -0.29286 -0.28872 -0.27975 -0.27604 -0.26856 -0.25984 -0.25073 -0.24403 -0.21833 -0.21022 -0.09307 -0.05458 -0.01790 -0.01141 0.02309 0.05509 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2.19330 -1.41692 -2.28801 -0.22084 0.69319 -0.00920 -0.10697 -1.41166 -0.89576 -0.26651 -0.00003 0.05487 -0.07619 -0.10838 -0.15871 -0.01650 -0.00935 -0.00581 0.00348 -0.01709 0.00144 -0.01277 -0.01348 0.00374 0.05553 -0.04478 0.02834 -0.05926 -0.07624 -0.02309 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74106 1.22732 0.97825 1.00716 1.08207 0.85914 1.78890 1.79694 1.80928 0.21197 0.21107 0.20941 0.58248 0.68102 0.83507 0.29242 0.56058 0.89587 1.15922 0.83106 0.83715 0.72711 1.01169 0.92100 1.15176 0.21608 0.09680 0.43133 1.15971 0.83035 0.88088 0.75316 1.11968 0.94580 0.87320 0.22074 -0.08579 0.30872 1.15978 0.83031 0.88998 0.74577 1.05176 1.00072 0.87073 0.10176 0.07144 0.29330 1.16014 0.83000 0.91927 0.80450 1.05755 0.86355 0.87652 0.13839 0.05143 0.29309 1.17431 0.81423 0.72440 0.62000 0.85349 0.87751 0.91993 0.04801 0.13601 0.19281 1.17432 0.81424 0.72507 0.61330 0.85527 0.87810 0.91659 0.03976 0.13611 0.19529 1.17428 0.81423 0.72121 0.62822 0.84294 0.88733 0.93063 0.03268 0.14146 0.17570 1.17431 0.81428 0.72448 0.60800 0.85228 0.87942 0.91777 0.04535 0.14348 0.19560 1.17438 0.81412 0.72479 0.78075 0.79982 0.85895 0.96633 0.08598 0.12444 0.33096 1.17426 0.81436 0.72491 0.68488 0.87947 0.90325 0.91681 0.16038 0.20427 0.23127 1.17443 0.81395 0.74957 0.67221 0.90370 0.88119 0.76586 0.04513 0.05172 0.24725 1.17424 0.81400 0.75266 0.40616 0.90605 0.90419 0.84184 -0.20693 -0.07267 0.23798 1.17432 0.81411 0.77132 0.24442 0.85785 0.90330 0.82238 0.08326 0.01869 0.20314 1.17435 0.81412 0.76178 0.55971 0.83982 0.96000 0.80612 0.10475 0.15273 0.22754 1.17448 0.81419 0.78380 0.47265 0.84200 0.96105 0.74906 0.20270 0.15776 0.20847 0.51296 0.29359 0.51297 0.29357 0.51324 0.29756 0.51324 0.29761 0.51189 0.27588 0.51187 0.27593 0.51399 0.29029 0.51399 0.29029 0.50855 0.20822 0.50857 0.20824 0.51085 0.27876 0.51085 0.27877 0.51125 0.27142 0.51017 0.21424 0.48585 0.16663 0.51476 0.23524 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 S N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.229993 -0.383203 -0.006459 -0.015544 0.005576 -0.360688 -0.348036 -0.348674 -0.354973 -0.660515 -0.693854 -0.304992 0.242487 0.107210 -0.400901 -0.366172 0.193447 0.193459 0.189197 0.189153 0.212233 0.212192 0.195720 0.195718 0.283232 0.283199 0.210384 0.210384 0.217326 0.275589 0.347517 0.249996 0.00000 -8.30929754e-01 1.08982591e-01 2.28334915e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1120 0.2770 0.0006 2.1301 -96.7206 -107.5349 -104.5603 2.3922 0.0439 -0.0520 6.2180 -4.5963 -1.6217 2.3922 0.0439 -0.0520 104.0829 26.4599 0.1011 1.1143 36.0156 0.5336 17.9710 9.9661 -0.0403 -0.2888 -9835.4838 -852.3167 -150.6880 146.2306 -6.0665 -6.8229 -5.6208 -8.6604 -6.8893 -2048.0107 -1738.3232 -178.7617 -5.4546 -3.4870 5.9240 0 -1044.8782619 4.897E-9 1.168E-4 4.6229325,-3.4172245,-1.205708,1.7785136,0.0326574,-0.0386646 C01 [X(C11H16N4S1)] -0.8309298 0.1089826 0.0002283 @ 0.000444849 0.000014879 -0.000002627 -0.000309630 -0.000249307 0.000004119 0.000013994 -0.000019077 0.000008750 -0.000209008 -0.000022584 0.000011944 -0.000123156 0.000050005 0.000003119 -0.000132962 -0.000016431 0.000000045 0.000016574 0.000042325 0.000000143 0.000330546 0.000047965 0.000000694 -0.000016352 -0.000054391 -0.000002434 -0.000311306 0.000061048 0.000000046 0.000111636 0.000027882 0.000001175 -0.000469907 -0.000129684 0.000011615 -0.000044799 0.000116796 0.000012200 0.000161485 0.000078450 -0.000013592 0.000556814 -0.000019469 -0.000011367 0.000075761 0.000060045 -0.000048612 0.000006578 0.000007936 0.000020170 0.000007398 0.000006554 -0.000021168 0.000001800 -0.000016955 0.000018538 0.000001755 -0.000017801 -0.000016427 -0.000034957 -0.000016787 0.000006738 -0.000035689 -0.000018234 -0.000005641 0.000005212 0.000020114 -0.000008043 0.000006363 0.000021961 0.000007737 0.000031624 0.000055065 -0.000008376 0.000026239 0.000059666 0.000011518 -0.000016755 -0.000022053 0.000039803 -0.000016063 -0.000022749 -0.000039035 -0.000034580 0.000017394 -0.000000476 -0.000088883 0.000012151 0.000002840 0.000039647 -0.000032837 0.000001642 0.000005770 -0.000041878 0.000014962 220.20949999999988 AuxInfo=1/0/N:11,9,7,6,8,10,15,16,13,14,12,4,3,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:32SNN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s7;s1s8;s9;s1s3;s12;s2s4s13;s5s13;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000231441 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.20949999999988 0 1 AuxInfo=1/0/N:11,9,7,6,8,10,15,16,13,14,12,4,3,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:32SNN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s7;s1s8;s9;s1s3;s12;s2s4s13;s5s13;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16132.inp" -scrdir="/scratch/" chk=000231441-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 000231441 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000557 0.000117 0.010094 0.004216 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.681875e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.0593346541 200 460 200 63 63 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 0 220.20949999999988 AuxInfo=1/0/N:11,9,7,6,8,10,15,16,13,14,12,4,3,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:32SNN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s7;s1s8;s9;s1s3;s12;s2s4s13;s5s13;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.052398 0.000000 2.751938 4.084623 0.000000 4.667631 2.468227 2.455287 0.000000 4.795327 1.399491 4.635934 3.634075 0.000000 4.229934 8.977551 5.305435 7.760687 8.962954 0.000000 5.378949 10.315297 6.795265 9.245496 10.173846 1.545938 0.000000 2.807799 7.757316 4.463746 6.859709 7.600172 1.548278 2.575704 0.000000 6.753861 11.557054 7.818783 10.267437 11.523391 2.579799 1.545875 3.960613 0.000000 1.902120 6.431235 2.931764 5.348459 6.453874 2.546526 3.933430 1.536759 5.126299 0.000000 7.952160 12.881007 9.260223 11.715151 12.747471 3.958755 2.575253 5.150938 1.544117 6.470659 0.000000 1.807958 3.568196 1.360533 2.859852 3.728124 5.409606 6.768985 4.239058 7.988937 2.863757 9.325052 0.000000 2.808603 2.249215 2.413927 2.500443 2.308689 6.778203 8.081122 5.515554 9.356248 4.236704 10.651885 1.426430 0.000000 4.110630 1.379612 2.725128 1.366320 2.309616 7.779745 9.175915 6.658894 10.350047 5.249440 11.719982 2.420737 1.438525 0.000000 3.480803 2.194214 3.832094 3.614671 1.361479 7.689601 8.854800 6.287946 10.231918 5.221038 11.424395 2.684757 1.435831 2.283988 0.000000 4.029420 3.600758 1.376578 1.359538 4.530691 6.573327 8.090149 5.823294 9.028356 4.287020 10.504313 2.353269 2.732603 2.264549 4.117540 0.000000 4.538050 9.035233 5.238746 7.658816 9.123203 1.109605 2.180439 2.185012 2.809089 2.773110 4.247912 5.507181 6.897151 7.793502 7.897761 6.425893 0.000000 4.537174 9.033399 5.239365 7.658340 9.120955 1.109599 2.180422 2.184932 2.808019 2.774189 4.247317 5.506623 6.895817 7.792291 7.895745 6.426351 1.777193 0.000000 5.464064 10.441987 7.105907 9.523033 10.211974 2.181817 1.109959 2.804201 2.179905 4.227503 2.801886 6.955731 8.205080 9.361265 8.878291 8.425384 2.535465 3.096427 0.000000 5.462202 10.439501 7.105937 9.522179 10.208829 2.181848 1.109967 2.803154 2.179843 4.227582 2.801994 6.954489 8.203014 9.359508 8.875302 8.425423 3.096465 2.536354 1.776477 0.000000 2.967052 7.923828 4.921397 7.227281 7.650591 2.182081 2.805001 1.108083 4.248048 2.179928 5.268384 4.529764 5.694519 6.910511 6.320609 6.278232 2.537113 3.097949 2.576330 3.128708 0.000000 2.964989 7.920517 4.920354 7.225101 7.647032 2.181953 2.805973 1.108096 4.247887 2.179984 5.268922 4.527764 5.691759 6.907748 6.317325 6.276905 3.097918 2.535866 3.132091 2.576249 1.780006 0.000000 6.947726 11.597723 7.771413 10.187611 11.643947 2.805830 2.178756 4.247550 1.109146 5.240429 2.181660 8.052204 9.439047 10.356732 10.384989 8.919272 3.131123 2.576992 3.093775 2.533304 4.781128 4.437687 0.000000 6.949138 11.599838 7.771185 10.188203 11.646634 2.805664 2.178800 4.248203 1.109152 5.240237 2.181693 8.053151 9.440737 10.358170 10.387490 8.919005 2.577972 3.129121 2.533624 3.093768 4.439706 4.781563 1.774851 0.000000 2.460202 6.441326 2.759055 5.142533 6.601950 2.840251 4.280980 2.207833 5.311697 1.101400 6.714296 2.978825 4.354904 5.203171 5.451603 4.010048 3.162867 2.615202 4.813192 4.472174 3.114643 2.554026 5.192190 5.488215 0.000000 2.460333 6.443663 2.760712 5.145009 6.603820 2.842015 4.281444 2.207816 5.313607 1.101389 6.715276 2.980257 4.356578 5.205450 5.452990 4.012151 2.616051 3.167358 4.470681 4.813607 2.552609 3.114611 5.491865 5.194013 1.787342 0.000000 8.051087 13.022077 9.525892 11.970839 12.819135 4.282393 2.842379 5.309135 2.198406 6.691280 1.106334 9.500203 10.786031 11.903802 11.484192 10.798541 4.470913 4.812485 2.616036 3.164946 5.192363 5.490908 3.108170 2.547883 7.100836 6.872750 0.000000 8.049935 13.020236 9.526107 11.970358 12.816751 4.282544 2.842428 5.308684 2.198412 6.691481 1.106337 9.499448 10.784603 11.902587 11.481994 10.798781 4.813161 4.471060 3.164775 2.616201 5.488998 5.192438 2.547780 3.108199 6.873233 7.101933 1.785707 0.000000 8.898771 13.753335 10.016053 12.460893 13.686339 4.777162 3.538292 6.091308 2.203492 7.322331 1.105386 10.186056 11.543996 12.552867 12.379238 11.208250 4.935240 4.934311 3.817963 3.818038 6.258035 6.258098 2.528696 2.528662 7.492640 7.494301 1.786933 1.786937 0.000000 3.433888 3.225141 4.509648 4.655793 2.117953 7.637430 8.658711 6.150108 10.106838 5.311766 11.195265 3.213032 2.287776 3.352953 1.088066 5.019044 7.934198 7.931969 8.603202 8.599755 6.071976 6.068671 10.328523 10.331386 5.661207 5.662023 11.195096 11.192530 12.196609 0.000000 6.054681 1.017897 4.868940 2.861943 2.097289 9.913102 11.278076 8.731516 12.489261 7.371438 13.836463 4.511423 3.246305 2.161253 3.152898 4.158772 9.936266 9.934370 11.419815 11.417320 8.912549 8.909147 12.503385 12.505526 7.333297 7.335845 13.991145 13.989269 14.689995 4.129582 0.000000 4.849473 4.527982 2.097837 2.091820 5.562723 6.763082 8.307171 6.246658 9.083510 4.731495 10.600834 3.319088 3.825714 3.261304 5.208894 1.093710 6.512989 6.514183 8.714305 8.715136 6.775864 6.775077 8.897219 8.896126 4.333859 4.335912 10.953795 10.954688 11.215731 6.111124 4.945508 0.000000 C11H16N4S 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 0 220.20949999999988 AuxInfo=1/0/N:11,9,7,6,8,10,15,16,13,14,12,4,3,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:32SNN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s7;s1s8;s9;s1s3;s12;s2s4s13;s5s13;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6623248 0.1353531 0.1257589 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= 8778 NPrTT= 43748 LenC2= 7140 LenP2D= 22574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.51D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1044.58608051469 -1044.61909878706 -0.033018272371 -1044.83691844484 -0.217819657779 -1044.84600041313 -0.009081968284 -1044.87662042163 -0.030620008506 -1044.87785680150 -0.001236379867 -1044.87802416418 -0.000167362685 -1044.87805079196 -0.000026627777 -1044.87805785612 -0.000007064161 -1044.87826256327 -0.000204707148 -1044.87826260827 -0.000000044995 -1044.87826262600 -0.000000017737 -1044.87826276249 -0.000000136483 -1044.87826277659 -0.000000014105 -1044.87826277700 -0.000000000414 -1044.87826277712 -0.000000000113 -1044.87826277713 -0.000000000013 -1044.87826278 17 1.040660525166e+03 -4.647584020056e+03 1.462985897459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084817. 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= 20100 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= 8.72D-15 1.01D-09 XBig12= 5.08D+02 1.63D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 2.93D+02 3.90D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 1.08D+00 1.05D-01. 95 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 1.02D-03 3.19D-03. 62 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 2.89D-07 5.31D-05. 13 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 2.32D-11 5.10D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 2.26D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 460 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.429 -0.857 163.179 -0.102 0.007 91.047 429.641 2.134 349.641 -0.329 0.031 151.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1453.400S Wed Jan 3 11:59:46 2018 -88.10487 -14.08426 -14.05177 -14.02080 -14.01504 -9.99459 -9.99370 -9.97698 -9.94706 -9.93984 -9.93218 -9.90702 -9.89890 -9.89306 -9.89256 -9.88245 -7.70632 -5.72935 -5.72379 -5.71658 -0.98280 -0.91661 -0.83894 -0.76871 -0.75670 -0.74111 -0.71797 -0.68600 -0.64269 -0.60933 -0.60455 -0.57421 -0.56434 -0.52998 -0.51870 -0.51207 -0.47795 -0.45414 -0.43733 -0.42663 -0.42174 -0.40766 -0.40180 -0.39101 -0.38521 -0.37114 -0.36144 -0.35476 -0.34412 -0.32487 -0.31718 -0.31339 -0.29772 -0.29286 -0.28872 -0.27975 -0.27604 -0.26856 -0.25984 -0.25073 -0.24403 -0.21833 -0.21022 -0.09307 -0.05458 -0.01790 -0.01141 0.02309 0.05509 0.08046 0.08157 0.08720 0.09612 0.10407 0.10781 0.12102 0.13595 0.13751 0.13844 0.14234 0.14820 0.15838 0.16971 0.17007 0.17576 0.17834 0.18021 0.18630 0.19668 0.20463 0.20483 0.22328 0.23049 0.23474 0.23791 0.24406 0.24416 0.25178 0.25443 0.26088 0.26991 0.27489 0.28111 0.29630 0.29940 0.30107 0.31219 0.31963 0.32139 0.32497 0.33420 0.34391 0.34844 0.36349 0.36571 0.37562 0.39506 0.40004 0.40373 0.40971 0.43017 0.43650 0.45140 0.45854 0.47264 0.47477 0.48677 0.49104 0.50718 0.51041 0.51948 0.53374 0.54731 0.56183 0.56834 0.58341 0.59962 0.62315 0.62578 0.64001 0.68810 0.69029 0.69939 0.70253 0.74340 0.77836 0.80998 0.82381 0.84561 0.85580 0.88785 0.89751 0.91820 0.94580 0.95624 0.97411 0.99072 0.99119 1.00396 1.02866 1.05970 1.07347 1.07974 1.08180 1.09319 1.13402 1.13472 1.14737 1.15720 1.16375 1.17440 1.18261 1.19813 1.23158 1.30472 1.34144 1.38040 1.44090 1.46569 1.48641 5.11578 5.15029 5.28858 7.45885 22.31759 22.46522 22.48605 22.54777 22.55846 22.59253 22.60438 22.63888 22.66432 22.67380 22.69775 31.40341 31.45888 31.51594 31.52203 191.71956 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 S N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.229994 -0.383202 -0.006458 -0.015541 0.005577 -0.360690 -0.348038 -0.348674 -0.354973 -0.660516 -0.693855 -0.304996 0.242491 0.107205 -0.400901 -0.366176 0.193448 0.193460 0.189196 0.189154 0.212233 0.212192 0.195720 0.195718 0.283234 0.283199 0.210384 0.210384 0.217326 0.275589 0.347518 0.249996 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 S N N N N C C C C C C C C C C C 0.229994 -0.035684 -0.006458 -0.015541 0.005577 0.026218 0.030313 0.075751 0.036466 -0.094083 -0.055760 -0.304996 0.242491 0.107205 -0.125313 -0.116180 0.00000 -8.31028019e-01 1.08262132e-01 -2.72427231e-04 2.56429433e+02 -8.57206139e-01 1.63178890e+02 -1.01970020e-01 7.21699280e-03 9.10467424e+01 -0.0014 -0.0008 0.0009 5.0406 5.7074 9.9759 17.6895 38.7184 41.3731 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 17.4955 38.7040 41.0390 59.4944 83.4111 108.2842 123.1661 131.5355 137.8587 155.7873 214.3191 219.4831 225.5618 278.3135 288.1356 380.0300 428.7681 444.5785 480.1988 529.3308 571.7261 615.1621 625.3313 650.6684 658.3768 694.6686 726.5321 738.4943 782.2519 788.2388 800.7107 845.3179 870.3878 889.9940 903.7064 929.6820 963.0695 974.2140 1005.9715 1029.7984 1032.5322 1063.9110 1071.4415 1078.6208 1112.6233 1121.1911 1189.6564 1198.9179 1217.5272 1227.7824 1235.6509 1264.7357 1268.3890 1279.5491 1290.4623 1298.6614 1301.0883 1315.8923 1343.9793 1350.3110 1355.9568 1384.5623 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