Gaussian 09 GINC-KIMIK2080 CBGUSER 000257472 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.17569999999984 0 1 AuxInfo=1/0/N:11,15,16,13,12,8,9,14,10,17,7,2,5,6,3,4,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30SOO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s2s8;s1;s9;s10;s10;s12;s13;s14s15;s5s6s14;s8;s8;s9;s7;s11;s11;s11;s12;s13;s15;s16;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3436.inp" -scrdir="/scratch/" chk=000257472.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 000257472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 5 5 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 3 4 7 10 9 29 17 30 17 8 21 9 18 19 11 20 12 13 22 23 24 14 25 15 26 16 17 16 27 28 1.4485 1.4508 1.7244 1.7356 1.4462 0.9749 1.3804 0.9963 1.2096 1.4832 1.0393 1.5493 1.1152 1.1176 1.5179 1.1131 1.3944 1.4003 1.0978 1.104 1.0963 1.406 1.0991 1.3984 1.0996 1.4055 1.4755 1.3964 1.0903 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 9 17 1 1 8 7 7 7 9 9 18 2 2 2 8 8 11 1 1 12 9 9 9 22 22 23 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 5 5 6 1 1 1 1 1 1 2 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 7 10 7 10 10 29 30 8 21 21 9 18 19 18 19 19 8 11 20 11 20 20 12 13 13 22 23 24 23 24 24 14 25 25 15 26 26 16 17 17 16 27 27 15 28 28 6 14 14 119.8611 107.2471 110.0127 108.1573 107.9376 102.1794 110.7788 112.0484 116.1118 116.0626 109.1989 112.8462 107.0603 111.0565 109.6708 110.1224 105.7907 108.1659 104.4706 108.4999 113.988 109.9083 111.4936 120.432 119.2324 120.3329 111.0544 111.891 112.1783 105.6832 108.2121 107.5143 119.4792 121.216 119.3048 120.1872 119.8812 119.9316 120.2279 118.4033 121.3687 119.9588 119.9954 120.0458 119.8133 119.4734 120.7134 119.3063 111.4191 129.2743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 4 4 7 7 29 29 29 30 30 1 1 1 21 21 21 7 7 7 18 18 18 19 19 19 2 2 2 8 8 8 20 20 20 1 1 13 13 1 1 12 12 10 10 25 25 10 10 26 26 12 12 17 17 12 12 16 16 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 8 21 8 21 8 21 12 13 12 13 12 13 8 11 20 6 14 9 18 19 9 18 19 2 11 20 2 11 20 2 11 20 22 23 24 22 23 24 22 23 24 14 25 14 25 15 26 15 26 16 17 16 17 16 27 16 27 15 28 15 28 5 6 5 6 14 28 14 28 24.066 154.4125 -106.5115 23.8349 139.7621 -89.8914 50.579 -128.8294 -176.9767 3.6149 -63.0882 117.5035 70.2306 -167.9954 -48.9586 -0.3226 179.8374 97.2171 -142.0274 -26.9929 -36.317 84.4385 -160.527 50.6379 -65.075 168.9326 -68.6166 175.6705 49.6781 175.3591 59.6462 -66.3462 66.2112 -51.6184 -172.5519 -175.9323 66.2381 -54.6954 -50.7775 -168.6072 70.4594 -179.5955 0.3819 -0.1937 179.7838 179.3821 -0.5666 -0.0268 -179.9755 0.3302 -179.6125 -179.6477 0.4096 0.1124 -179.8174 -179.9389 0.1313 -0.2461 179.7523 179.6949 -0.3067 -177.7036 2.4767 2.3544 -177.4653 0.0241 -179.9743 179.9539 -0.0445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7674 LenP2D= 24575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.31D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00388 0.00523 0.00822 0.01013 0.01087 0.01317 0.01736 0.01780 0.01808 0.01951 0.02027 0.02074 0.02096 0.02105 0.02123 0.02129 0.02144 0.04460 0.04763 0.05241 0.05401 0.05738 0.05798 0.06219 0.07585 0.08391 0.09294 0.10284 0.10816 0.12107 0.12644 0.13173 0.14807 0.15921 0.15990 0.15999 0.16001 0.16011 0.16073 0.16146 0.16200 0.16864 0.17077 0.18927 0.19785 0.21997 0.23116 0.23556 0.24625 0.24897 0.24967 0.25095 0.25343 0.26272 0.27666 0.30846 0.31656 0.32046 0.32489 0.33082 0.33517 0.33735 0.33792 0.34026 0.34140 0.34247 0.34773 0.35078 0.36523 0.40334 0.41240 0.41590 0.41745 0.42896 0.45032 0.45599 0.45939 0.47347 0.48860 0.49557 0.52457 0.95562 0.98920 RFO step: Lambda=-1.14872805D-08. 1 2 0.00136209 0.00000085 0.00000050 0.00000005 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 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 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 3.08273 3.08771 3.55885 3.56908 2.81303 1.87441 2.64987 1.87954 2.36752 2.80836 1.97213 2.92764 2.09504 2.09290 2.89227 2.10017 2.64268 2.65386 2.08382 2.08797 2.08633 2.67999 2.06901 2.67370 2.06942 2.68241 2.81650 2.66613 2.06792 2.06595 2.13187 1.85450 1.88394 1.93202 1.86007 1.76708 1.90781 1.90219 1.97480 1.84457 1.92438 1.98179 1.84829 1.89436 1.91967 1.93626 1.87880 1.89335 1.84864 1.91792 1.99940 1.88552 1.91813 2.06902 2.04991 2.16390 1.91661 1.94376 1.93022 1.88185 1.90367 1.88656 2.05041 2.13449 2.09815 2.05475 2.09586 2.13234 2.09921 2.05366 2.13032 2.09879 2.08827 2.09612 2.09925 2.07565 2.10826 2.13030 1.95989 2.19300 0.40369 2.51107 -1.94622 0.16116 2.36984 -1.80596 0.56021 -2.55356 2.87865 -0.23512 -1.38355 1.78587 1.23434 -2.89448 -0.82348 -0.00292 3.14009 1.63416 -2.54088 -0.52782 -0.42732 1.68083 -2.58929 0.87683 -1.18402 2.95516 -1.19066 3.03167 0.88767 3.01583 0.95498 -1.18902 1.10080 -0.98244 -3.08058 -3.09636 1.10359 -0.99456 -0.97006 -3.05329 1.13175 -3.12223 0.00215 -0.01041 3.11397 3.12119 0.00269 0.00907 -3.10943 0.00298 -3.13827 -3.12178 0.02016 -0.00021 -3.13877 3.11778 -0.02078 0.00528 3.13962 -3.13667 -0.00233 -3.12800 0.01507 0.01395 -3.12617 -0.00669 -3.14090 3.13185 -0.00235 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00007 -0.00001 0.00003 -0.00001 0.00002 0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00014 0.00012 -0.00013 -0.00032 0.00003 0.00017 -0.00001 -0.00002 0.00000 -0.00014 0.00008 0.00002 0.00002 0.00006 0.00002 -0.00010 -0.00001 0.00002 -0.00002 -0.00004 -0.00004 0.00005 0.00004 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00003 -0.00076 -0.00075 -0.00079 -0.00079 -0.00079 -0.00079 -0.00134 -0.00135 -0.00123 -0.00125 -0.00150 -0.00151 -0.00007 -0.00012 -0.00011 -0.00001 0.00000 -0.00013 -0.00009 -0.00007 -0.00001 0.00003 0.00005 0.00033 0.00037 0.00031 0.00028 0.00032 0.00026 0.00034 0.00038 0.00032 0.00013 0.00015 0.00017 0.00011 0.00013 0.00015 0.00018 0.00020 0.00021 -0.00006 -0.00019 -0.00004 -0.00017 0.00008 0.00013 0.00007 0.00012 0.00000 -0.00003 0.00012 0.00010 -0.00004 -0.00003 -0.00010 -0.00008 0.00002 0.00000 0.00005 0.00003 0.00004 0.00004 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00004 0.00002 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00009 -0.00003 -0.00001 0.00002 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00005 -0.00007 -0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00006 0.00003 0.00003 0.00005 0.00000 -0.00007 0.00002 -0.00004 -0.00002 -0.00003 0.00006 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00011 -0.00012 -0.00016 -0.00016 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0.00003 -0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00087 -0.00087 -0.00095 -0.00095 -0.00093 -0.00093 -0.00125 -0.00127 -0.00111 -0.00113 -0.00143 -0.00145 -0.00011 -0.00016 -0.00014 0.00004 -0.00002 -0.00009 -0.00007 -0.00007 0.00009 0.00010 0.00011 0.00036 0.00044 0.00039 0.00028 0.00036 0.00031 0.00042 0.00050 0.00045 0.00015 0.00021 0.00020 0.00010 0.00016 0.00015 0.00015 0.00020 0.00019 0.00005 -0.00017 0.00007 -0.00015 0.00001 0.00012 -0.00001 0.00010 -0.00011 -0.00010 0.00011 0.00011 -0.00001 0.00005 -0.00012 -0.00007 0.00009 0.00000 0.00009 0.00000 0.00007 0.00002 0.00007 0.00002 -0.00003 0.00006 -0.00008 0.00001 3.08277 3.08772 3.55894 3.56896 2.81302 1.87440 2.64987 1.87954 2.36755 2.80819 1.97209 2.92767 2.09505 2.09292 2.89226 2.10017 2.64269 2.65386 2.08382 2.08797 2.08632 2.67998 2.06901 2.67369 2.06941 2.68241 2.81647 2.66613 2.06792 2.06596 2.13207 1.85464 1.88377 1.93164 1.86010 1.76729 1.90778 1.90217 1.97481 1.84437 1.92448 1.98184 1.84836 1.89442 1.91962 1.93619 1.87874 1.89334 1.84859 1.91793 1.99939 1.88554 1.91817 2.06899 2.04994 2.16389 1.91660 1.94373 1.93025 1.88182 1.90369 1.88657 2.05042 2.13447 2.09816 2.05475 2.09587 2.13232 2.09922 2.05367 2.13030 2.09879 2.08826 2.09613 2.09925 2.07564 2.10827 2.13026 1.95991 2.19301 0.40282 2.51020 -1.94717 0.16021 2.36891 -1.80689 0.55895 -2.55484 2.87754 -0.23625 -1.38498 1.78442 1.23423 -2.89464 -0.82362 -0.00289 3.14007 1.63407 -2.54095 -0.52789 -0.42723 1.68093 -2.58919 0.87719 -1.18358 2.95555 -1.19038 3.03203 0.88798 3.01625 0.95548 -1.18858 1.10095 -0.98223 -3.08039 -3.09626 1.10375 -0.99441 -0.96991 -3.05309 1.13193 -3.12218 0.00198 -0.01034 3.11382 3.12120 0.00280 0.00906 -3.10934 0.00287 -3.13837 -3.12167 0.02027 -0.00021 -3.13872 3.11766 -0.02085 0.00537 3.13962 -3.13658 -0.00234 -3.12793 0.01509 0.01402 -3.12615 -0.00673 -3.14084 3.13177 -0.00234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.005245 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.819014e-08 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 1 1 1 1 2 2 5 5 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 3 4 7 10 9 29 17 30 17 8 21 9 18 19 11 20 12 13 22 23 24 14 25 15 26 16 17 16 27 28 1.6313 1.6339 1.8833 1.8887 1.4886 0.9919 1.4023 0.9946 1.2528 1.4861 1.0436 1.5492 1.1086 1.1075 1.5305 1.1114 1.3984 1.4044 1.1027 1.1049 1.104 1.4182 1.0949 1.4149 1.0951 1.4195 1.4904 1.4109 1.0943 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 9 17 1 1 8 7 7 7 9 9 18 2 2 2 8 8 11 1 1 12 9 9 9 22 22 23 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 5 5 6 1 1 1 1 1 1 2 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 7 10 7 10 10 29 30 8 21 21 9 18 19 18 19 19 8 11 20 11 20 20 12 13 13 22 23 24 23 24 24 14 25 25 15 26 26 16 17 17 16 27 27 15 28 28 6 14 14 122.1474 106.2551 107.9419 110.6966 106.5743 101.2463 109.3093 108.9873 113.1479 105.6862 110.2586 113.5485 105.8993 108.5387 109.989 110.9398 107.6471 108.4808 105.9193 109.8886 114.5574 108.0326 109.9006 118.5459 117.4509 123.9823 109.8134 111.3691 110.5932 107.8218 109.0722 108.0919 117.48 122.2973 120.2153 117.7283 120.0837 122.1742 120.2761 117.6658 122.0581 120.2519 119.6488 120.0991 120.2782 118.9261 120.7943 122.057 112.2935 125.6495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 3 4 4 10 10 3 3 4 4 7 7 29 29 29 30 30 1 1 1 21 21 21 7 7 7 18 18 18 19 19 19 2 2 2 8 8 8 20 20 20 1 1 13 13 1 1 12 12 10 10 25 25 10 10 26 26 12 12 17 17 12 12 16 16 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 8 21 8 21 8 21 12 13 12 13 12 13 8 11 20 6 14 9 18 19 9 18 19 2 11 20 2 11 20 2 11 20 22 23 24 22 23 24 22 23 24 14 25 14 25 15 26 15 26 16 17 16 17 16 27 16 27 15 28 15 28 5 6 5 6 14 28 14 23.1296 143.8736 -111.5101 9.2338 135.782 -103.474 32.0975 -146.3084 164.9344 -13.4714 -79.2713 102.3228 70.7227 -165.8413 -47.1821 -0.1674 179.9136 93.6302 -145.5815 -30.2418 -24.4836 96.3047 -148.3556 50.2385 -67.8396 169.3181 -68.2199 173.702 50.8597 172.7945 54.7164 -68.1259 63.071 -56.2894 -176.5045 -177.4083 63.2312 -56.9838 -55.5802 -174.9407 64.8443 -178.8906 0.1232 -0.5966 178.4172 178.8309 0.1539 0.5197 -178.1573 0.1706 -179.8096 -178.8648 1.155 -0.0119 -179.8381 178.6356 -1.1907 0.3026 179.887 -179.7181 -0.1337 -179.2211 0.8634 0.7991 -179.1163 -0.3835 -179.96 179.4419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.17569999999984 AuxInfo=1/0/N:11,15,16,13,12,8,9,14,10,17,7,2,5,6,3,4,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30SOO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s2s8;s1;s9;s10;s10;s12;s13;s14s15;s5s6s14;s8;s8;s9;s7;s11;s11;s11;s12;s13;s15;s16;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.160275 0.000000 1.448506 4.788097 0.000000 1.450789 4.222365 2.509105 0.000000 6.358357 9.312629 6.659663 7.356652 0.000000 5.473791 8.067291 5.483259 6.756387 2.236768 0.000000 1.724434 2.830237 2.559889 2.576375 6.665925 5.504367 0.000000 2.724882 2.426730 2.863656 3.566916 7.612914 6.100375 1.483206 0.000000 3.616406 1.446197 3.827886 3.921533 9.072744 7.636908 2.526802 1.549325 0.000000 1.735613 5.408446 2.613672 2.582275 4.778331 4.316685 2.692376 3.953219 5.088459 0.000000 3.521276 2.343588 3.666934 3.366013 9.633829 8.366912 3.116694 2.572235 1.517853 5.201107 0.000000 2.721857 6.020523 3.138377 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4.034060 2.839115 4.214064 5.306012 5.589481 6.450432 6.572154 6.228231 1.780708 0.000000 4.581922 2.086121 4.558580 4.978501 9.780489 8.172341 3.470199 2.194021 1.113055 6.037226 2.186503 6.431963 7.095766 7.769092 8.324333 8.622772 8.451554 2.466332 2.581549 0.000000 2.372450 2.323856 3.453948 2.711265 7.154132 6.178206 1.039267 2.072144 2.575178 3.198769 3.155936 3.867410 3.946701 5.007819 5.069906 5.520837 6.011176 2.555123 2.989756 3.589061 0.000000 4.571974 2.649988 4.727073 4.232191 10.704601 9.441041 4.124273 3.522582 2.169380 6.240250 1.097775 7.095194 6.951722 8.444242 8.320371 8.986935 9.448280 4.344767 3.823725 2.482534 4.004989 0.000000 3.029546 2.544973 3.520839 2.503286 9.259879 8.225314 2.887848 2.904248 2.184524 4.640220 1.103972 5.645486 5.234151 6.942655 6.609532 7.356747 8.071033 3.916482 3.292213 3.108819 2.758111 1.754728 0.000000 3.480195 3.327001 3.207184 3.466937 9.601519 8.266815 3.457206 2.816907 2.182221 5.210581 1.096310 5.970867 6.084882 7.361656 7.450325 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0.000000 2.977762 6.302394 2.796589 4.475706 4.064459 2.576052 3.520028 4.092142 5.534631 2.188743 5.903885 1.094872 3.468613 2.184683 3.940561 3.453316 2.687443 4.333017 3.637888 6.142893 4.438386 7.006158 5.694358 5.640428 0.000000 2.916392 6.036376 4.327231 2.525704 6.127665 6.211539 3.899145 5.309857 6.039050 2.170998 5.877380 3.452380 1.095087 3.933771 2.202529 3.455523 5.423321 5.941923 5.543834 7.106474 3.812792 6.737688 4.966896 6.130536 4.354987 0.000000 5.000738 8.195836 6.150458 5.011699 4.829087 5.854287 5.804731 7.226742 8.222986 3.409424 8.269233 3.940122 2.175114 3.446361 1.094296 2.176355 4.719185 7.616879 7.394059 9.232768 5.867790 9.186561 7.433742 8.460697 5.034799 2.539506 0.000000 5.760724 9.151285 6.449818 6.408817 2.405238 4.008174 6.422244 7.623880 8.933135 3.872304 9.217700 3.442735 3.445531 2.170551 2.182898 1.093256 2.756413 7.791975 7.581408 9.782044 6.832113 10.256151 8.603129 9.229657 4.344818 4.370669 2.519356 0.000000 4.887531 0.991893 5.518842 5.262502 9.935195 8.689906 3.242514 2.729910 2.043586 6.118157 3.273494 6.725914 6.764703 7.882166 7.914591 8.411627 8.759035 2.636758 3.754416 2.335626 2.819868 3.502807 3.599179 4.160236 6.562401 6.600167 8.585369 9.385927 0.000000 7.277569 10.479163 7.315897 8.454850 0.994608 2.393893 7.698992 8.435039 9.951085 5.651152 10.464163 4.441529 6.001429 3.260364 5.179556 3.768974 1.965478 8.342209 8.115015 10.520258 8.434644 11.562721 10.162108 10.252623 4.612798 7.084687 5.818990 3.366406 10.545037 0.000000 0.8325671 0.1968971 0.1794712 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= 197 198 198 198 198 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7594 LenP2D= 24147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.64D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1215.84792908747 -1215.75051436458 0.097414722883 -1216.27437465867 -0.523860294085 -1216.36029229877 -0.085917640100 -1216.46587372820 -0.105581429432 -1216.47658062054 -0.010706892338 -1216.48024113086 -0.003660510321 -1216.48059978038 -0.000358649523 -1216.48060704908 -0.000007268699 -1216.48060897834 -0.000001929260 -1216.48064572288 -0.000036744539 -1216.48064584980 -0.000000126922 -1216.48064586649 -0.000000016688 -1216.48064597797 -0.000000111475 -1216.48064599597 -0.000000018010 -1216.48064599649 -0.000000000517 -1216.48064599660 -0.000000000109 -1216.48064599658 0.000000000023 -1216.48064600 18 1.213526921304e+03 -5.644468396817e+03 1.822735838058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01501278e+00 5.57943048e-01 1.20742373e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047916627 0.056166092 0.093593400 -0.004015291 -0.014568677 0.019716655 -0.008070628 0.070991477 -0.169399867 -0.088424705 -0.157914685 0.038640552 0.024063568 -0.014874848 0.008864361 -0.025372685 0.061701167 -0.023394726 -0.019404760 0.038991859 0.020194138 0.003492441 0.015666046 -0.007105850 0.002476902 0.001797811 -0.008944219 0.055360070 -0.008318067 0.016114134 -0.004221955 -0.008160059 -0.004421949 -0.001981231 0.013099825 -0.005708303 -0.013888921 -0.013565364 0.002333036 -0.004171014 0.002609190 -0.002287043 0.003927071 -0.005823482 0.002289265 0.012212590 -0.003734609 0.003938783 0.016992929 -0.039070946 0.015026081 -0.002228684 -0.002925021 -0.000213686 0.001418399 -0.004686766 0.007504888 0.003201300 -0.000460371 -0.005506087 0.004768251 -0.005327795 -0.004940339 -0.004208400 0.002700004 0.000886262 0.003488783 0.001794301 0.000606977 0.001441098 0.001409488 -0.005121086 0.000839914 -0.001523019 0.001126349 0.000147382 0.003221577 -0.000974919 0.000216282 -0.002362995 0.000842787 -0.001817899 0.001177964 -0.000659527 0.001604192 0.012477338 0.007849531 -0.005761626 -0.000487433 -0.000849599 0.169399867 0.033067587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1216.55641168523 -1216.55646415908 -0.000052473854 -1216.55645843743 0.000005721653 -1216.55646492297 -0.000006485543 -1216.55646534382 -0.000000420854 -1216.55646537862 -0.000000034795 -1216.55646539724 -0.000000018619 -1216.55646539845 -0.000000001215 -1216.55646539868 -0.000000000225 -1216.55646539872 -0.000000000040 -1216.55646540 10 1.211736990493e+03 -5.550996051850e+03 1.777474008974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -88.305215 -18.827203 -18.782208 -18.773594 -18.773549 -18.771646 -14.038033 -10.056226 -9.974355 -9.965050 -9.959111 -9.951946 -9.951782 -9.945864 -9.945065 -9.942786 -9.882180 -7.896379 -5.916241 -5.914638 -5.913438 -1.032799 -0.980473 -0.952555 -0.938655 -0.886972 -0.835916 -0.825283 -0.740933 -0.725341 -0.700748 -0.653802 -0.632648 -0.614762 -0.572630 -0.558852 -0.539386 -0.511165 -0.476460 -0.471942 -0.461572 -0.448136 -0.440091 -0.428173 -0.423721 -0.418514 -0.418207 -0.414030 -0.395816 -0.379778 -0.366228 -0.361363 -0.359925 -0.342075 -0.336860 -0.333002 -0.324096 -0.293155 -0.289579 -0.273292 -0.271923 -0.266084 -0.255958 -0.251459 -0.249816 -0.247503 -0.239566 -0.219982 -0.113449 -0.096353 -0.086320 -0.037119 -0.016677 -0.007210 0.002847 0.027079 0.028032 0.070714 0.080359 0.092711 0.098176 0.112481 0.116432 0.124500 0.126724 0.129575 0.137840 0.143480 0.150219 0.164208 0.173689 0.178730 0.189333 0.198871 0.210543 0.217184 0.221545 0.235344 0.237260 0.249942 0.270043 0.275549 0.281605 0.289953 0.299568 0.307274 0.312295 0.318529 0.335781 0.339477 0.347521 0.354340 0.355463 0.361485 0.368952 0.371769 0.377517 0.388393 0.399266 0.409875 0.413420 0.434514 0.445624 0.449098 0.454853 0.469126 0.507184 0.522400 0.538811 0.553092 0.558912 0.571849 0.590694 0.601583 0.608744 0.621111 0.637846 0.641691 0.643657 0.659268 0.677005 0.713247 0.720160 0.747764 0.758868 0.776337 0.781093 0.794672 0.801196 0.811813 0.816399 0.827133 0.831052 0.849752 0.869598 0.888594 0.908945 0.931718 0.939598 0.973806 0.979436 1.005494 1.017035 1.021694 1.038064 1.051786 1.065380 1.104417 1.115277 1.121336 1.150288 1.194623 1.228561 1.279431 1.288258 1.322152 1.326268 1.422561 1.443282 1.555342 1.570314 1.645755 1.702631 5.057182 5.125329 5.166487 7.379549 22.230016 22.445590 22.454601 22.520520 22.556202 22.598234 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74106 1.22733 0.97833 1.00457 1.14489 0.60400 1.79778 1.79615 1.79626 0.20956 0.20865 0.20927 0.70382 0.69459 0.68893 0.53329 0.34366 0.41130 1.13239 0.85946 0.94655 0.92309 1.32510 1.12787 0.97265 0.53949 0.38496 0.23791 1.13287 0.85890 0.97933 1.02095 1.23941 1.10304 0.91724 0.50911 0.43633 0.33342 1.13287 0.85890 0.97955 1.01511 1.16474 0.88784 1.20661 0.46797 0.31958 0.49952 1.13236 0.85939 0.95256 0.89226 1.00552 1.19089 1.25049 0.23622 0.42156 0.49665 1.13255 0.85914 0.97717 0.86025 1.28709 1.05990 1.02394 0.45079 0.24832 0.33838 1.15979 0.83048 0.86391 0.85383 1.11503 0.90361 0.89446 0.41339 0.18805 0.24456 1.17433 0.81422 0.73455 0.63650 0.85518 0.82463 0.95519 0.07073 0.09295 0.28635 1.17451 0.81415 0.74740 0.53704 0.87842 0.92218 0.72107 0.07635 0.18513 0.01411 1.17445 0.81387 0.75305 0.56290 0.79430 0.92629 0.85048 -0.06281 -0.02184 0.18669 1.17421 0.81433 0.72513 0.68786 0.92824 0.89667 0.90075 0.20736 0.16070 0.16967 1.17438 0.81392 0.75511 0.58488 0.90216 0.91947 0.78945 0.03479 0.18205 0.18634 1.17441 0.81404 0.75886 0.55586 0.93918 0.89641 0.76924 0.07229 0.12006 0.15939 1.17435 0.81397 0.75756 0.43447 0.89874 0.88439 0.82827 -0.12414 -0.07184 0.13637 1.17441 0.81413 0.75724 0.52416 0.90088 0.90961 0.79569 -0.05086 0.14570 0.21865 1.17442 0.81401 0.75816 0.57236 0.96027 0.87186 0.76684 0.16813 0.05389 0.17921 1.17463 0.81387 0.80720 0.22996 0.81931 0.86964 0.75405 0.11150 0.13485 0.15973 0.51024 0.24358 0.50146 0.22096 0.51646 0.28172 0.48136 0.19157 0.50907 0.25884 0.50460 0.24936 0.50635 0.27152 0.50158 0.18901 0.50485 0.19776 0.51313 0.23913 0.50996 0.20613 0.48949 0.16839 0.47070 0.13877 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.906557 -0.449473 -0.530609 -0.532687 -0.437898 -0.237528 -0.467126 -0.444629 -0.070366 0.022605 -0.664917 -0.342545 -0.259743 0.267877 -0.189623 -0.319159 0.125253 0.246180 0.277584 0.201819 0.327065 0.232086 0.246039 0.222128 0.309411 0.297390 0.247734 0.283913 0.342124 0.390536 0.00000 9.56287708e-01 6.17509502e-01 1.48187968e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4306 1.5696 3.7666 4.7496 -91.0477 -103.2041 -111.8918 -17.6429 0.0403 0.9655 11.0002 -1.1563 -9.8439 -17.6429 0.0403 0.9655 146.4681 -28.7913 0.5914 -3.4524 61.7594 -2.8236 3.4047 -8.3537 24.7049 -13.9557 -5203.2416 -1153.5091 -547.7984 225.5984 91.0784 25.1742 53.7513 -31.6411 82.8396 -1041.6555 -1072.4029 -257.1500 73.5903 9.9732 -0.8697 0 -1216.5564654 8.118E-9 1.088E-5 8.1783669,-0.8596504,-7.3187164,-13.1170965,0.0299315,0.7178345 C01 [X(C10H13N1O5S1)] 0.9562877 0.6175095 1.4818797 @ 0.000025935 -0.000008462 -0.000003952 -0.000000496 0.000004100 -0.000003501 0.000006207 0.000011359 -0.000009236 -0.000006919 -0.000009191 0.000011709 -0.000001559 -0.000001364 -0.000002664 0.000000690 0.000004723 -0.000004958 -0.000043405 0.000042761 0.000002347 0.000031334 -0.000046239 0.000024806 -0.000008490 0.000001889 0.000001358 -0.000016049 -0.000005203 -0.000011814 0.000006051 0.000005749 0.000000089 0.000000190 0.000002293 0.000010411 -0.000002178 0.000000109 0.000000262 0.000001390 0.000005961 -0.000010799 0.000003057 0.000001174 0.000000364 -0.000003877 -0.000005704 0.000005271 0.000000339 -0.000013982 0.000014901 -0.000000018 0.000006827 -0.000000820 0.000003558 0.000010098 -0.000003495 0.000002022 0.000003062 -0.000000136 0.000005923 -0.000003104 -0.000011966 -0.000001358 0.000000985 -0.000001075 -0.000001053 0.000001900 0.000000782 -0.000001766 -0.000000426 0.000002079 0.000004256 -0.000001673 -0.000002050 -0.000002350 0.000000104 -0.000001973 -0.000002405 -0.000002011 -0.000001629 -0.000000168 -0.000002072 -0.000000732 0.000001141 -0.000000832 -0.000004912 -0.000000001 -0.000002830 0.000001331 246.17569999999984 AuxInfo=1/0/N:11,15,16,13,12,8,9,14,10,17,7,2,5,6,3,4,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30SOO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s2s8;s1;s9;s10;s10;s12;s13;s14s15;s5s6s14;s8;s8;s9;s7;s11;s11;s11;s12;s13;s15;s16;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000257472 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H13NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.17569999999984 0 1 AuxInfo=1/0/N:11,15,16,13,12,8,9,14,10,17,7,2,5,6,3,4,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30SOO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s2s8;s1;s9;s10;s10;s12;s13;s14s15;s5s6s14;s8;s8;s9;s7;s11;s11;s11;s12;s13;s15;s16;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9603.inp" -scrdir="/scratch/" chk=000257472-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 000257472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000197 0.000051 0.101400 0.031422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.950987e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1345.2285911807 204 472 204 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.17569999999984 AuxInfo=1/0/N:11,15,16,13,12,8,9,14,10,17,7,2,5,6,3,4,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30SOO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s2s8;s1;s9;s10;s10;s12;s13;s14s15;s5s6s14;s8;s8;s9;s7;s11;s11;s11;s12;s13;s15;s16;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.263782 0.000000 1.631309 4.924503 0.000000 1.633943 4.457964 2.857887 0.000000 6.523188 9.821056 6.711065 7.612874 0.000000 5.519174 8.600825 5.268518 6.929570 2.323961 0.000000 1.883262 2.868151 2.815625 2.896807 7.012838 5.872539 0.000000 2.820573 2.465384 2.989013 3.873866 7.870753 6.362073 1.486119 0.000000 3.663791 1.488594 3.860832 4.173519 9.354296 7.883941 2.539368 1.549240 0.000000 1.888678 5.676219 2.850702 2.827983 4.810161 4.283918 2.915675 4.119318 5.268401 0.000000 3.527426 2.410025 3.616814 3.584592 9.812171 8.410965 3.175913 2.591054 1.530522 5.372459 0.000000 2.836730 6.420994 3.169841 4.100701 3.702295 2.888967 3.553474 4.478365 5.852761 1.398448 6.145458 0.000000 2.825734 6.293995 4.051342 3.036890 5.053117 5.144159 3.791693 5.172957 6.150683 1.404360 6.154468 2.474530 0.000000 4.152579 7.643729 4.549568 5.218710 2.402777 2.442857 4.792908 5.788761 7.188711 2.407743 7.527275 1.418190 2.839376 0.000000 4.144766 7.537519 5.196484 4.437998 4.188255 4.895058 4.970724 6.336668 7.430351 2.413099 7.533086 2.845841 1.414859 2.454566 0.000000 4.667568 8.133298 5.399066 5.352951 2.777456 3.711837 5.382607 6.595829 7.879710 2.779179 8.129588 2.460895 2.450242 1.419468 1.410857 0.000000 5.320082 8.620228 5.389688 6.551209 1.402252 1.252838 5.800288 6.563999 8.055919 3.761645 8.512063 2.489072 4.329369 1.490427 3.833485 2.545998 0.000000 3.685557 2.783447 3.854814 4.831770 7.851781 6.296765 2.083350 1.108648 2.191691 4.641824 3.533024 4.782594 5.696399 5.967680 6.716432 6.831768 6.580722 0.000000 2.758352 3.435447 2.311117 4.015344 7.611403 5.903822 2.117013 1.107514 2.202985 4.068084 2.829599 4.227649 5.293230 5.591811 6.428294 6.553132 6.243071 1.788892 0.000000 4.607685 2.139309 4.522697 5.222869 10.000358 8.358318 3.462302 2.168236 1.111362 6.179061 2.176144 6.605558 7.153733 7.942244 8.398967 8.744020 8.671301 2.444466 2.571398 0.000000 2.387162 2.355722 3.588762 2.799563 7.691616 6.757111 1.043606 2.090861 2.554995 3.424649 3.104038 4.299722 3.964369 5.441621 5.182884 5.809990 6.563825 2.636716 2.941049 3.587876 0.000000 4.573680 2.669906 4.672775 4.405082 10.905820 9.507274 4.167017 3.532096 2.168549 6.417882 1.102710 7.236824 7.113850 8.610737 8.506810 9.169112 9.611163 4.344874 3.829775 2.480506 3.935600 0.000000 2.962024 2.637274 3.436301 2.629216 9.435687 8.256802 2.925346 2.894678 2.189908 4.778897 1.104908 5.746575 5.373828 7.077266 6.779147 7.516944 8.200147 3.914399 3.217867 3.104113 2.669782 1.783981 0.000000 3.518563 3.389144 3.118531 3.771318 9.651013 8.111416 3.545951 2.834466 2.179467 5.377617 1.104038 6.009637 6.299805 7.422516 7.655797 8.141545 8.311520 3.815123 2.623815 2.553197 3.754926 1.797355 1.788115 0.000000 2.977761 6.302394 2.796589 4.475706 4.064460 2.576053 3.520028 4.092142 5.534631 2.188743 5.903885 1.094872 3.468613 2.184683 3.940561 3.453316 2.687444 4.333017 3.637888 6.142892 4.438386 7.006158 5.694357 5.640427 0.000000 2.916392 6.036376 4.327231 2.525703 6.127666 6.211539 3.899145 5.309857 6.039050 2.170998 5.877380 3.452380 1.095088 3.933771 2.202529 3.455523 5.423322 5.941923 5.543834 7.106474 3.812792 6.737688 4.966895 6.130535 4.354987 0.000000 5.000739 8.195836 6.150458 5.011699 4.829088 5.854287 5.804730 7.226743 8.222986 3.409425 8.269233 3.940122 2.175114 3.446362 1.094296 2.176355 4.719186 7.616879 7.394059 9.232768 5.867791 9.186561 7.433741 8.460697 5.034799 2.539507 0.000000 5.760724 9.151284 6.449817 6.408816 2.405238 4.008173 6.422243 7.623879 8.933134 3.872304 9.217699 3.442735 3.445530 2.170550 2.182898 1.093256 2.756412 7.791974 7.581408 9.782043 6.832113 10.256151 8.603129 9.229656 4.344817 4.370669 2.519357 0.000000 4.887530 0.991893 5.518842 5.262502 9.935196 8.689907 3.242515 2.729911 2.043586 6.118157 3.273494 6.725914 6.764703 7.882166 7.914591 8.411628 8.759036 2.636759 3.754417 2.335627 2.819867 3.502807 3.599179 4.160236 6.562401 6.600167 8.585369 9.385927 0.000000 7.277569 10.479163 7.315897 8.454850 0.994608 2.393893 7.698992 8.435040 9.951085 5.651153 10.464163 4.441530 6.001429 3.260364 5.179556 3.768975 1.965478 8.342209 8.115015 10.520258 8.434645 11.562721 10.162108 10.252623 4.612799 7.084688 5.818991 3.366406 10.545037 0.000000 C10H13NO5S 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 0 246.17569999999984 AuxInfo=1/0/N:11,15,16,13,12,8,9,14,10,17,7,2,5,6,3,4,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30SOO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s2s8;s1;s9;s10;s10;s12;s13;s14s15;s5s6s14;s8;s8;s9;s7;s11;s11;s11;s12;s13;s15;s16;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8325672 0.1968971 0.1794712 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= 44351 LenC2= 7594 LenP2D= 24147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.64D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1215.87517343840 -1215.30953175794 0.565641680465 -1215.66049899412 -0.350967236182 -1215.58300763828 0.077491355839 -1216.53415984276 -0.951152204477 -1216.50431798148 0.029841861281 -1216.54029600859 -0.035978027109 -1216.55541215082 -0.015116142235 -1216.55637937371 -0.000967222892 -1216.55647575794 -0.000096384230 -1216.55649729180 -0.000021533855 -1216.55649978780 -0.000002495996 -1216.55648679190 0.000012995891 -1216.55648655453 0.000000237378 -1216.55648689639 -0.000000341859 -1216.55648697205 -0.000000075665 -1216.55648705106 -0.000000079011 -1216.55648705714 -0.000000006079 -1216.55648705765 -0.000000000506 -1216.55648705774 -0.000000000090 -1216.55648705772 0.000000000020 -1216.55648706 21 1.211736892030e+03 -5.550995621809e+03 1.777473651540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940986. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.94D-15 1.08D-09 XBig12= 4.05D+02 7.80D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.94D-15 1.08D-09 XBig12= 2.77D+02 4.19D+00. 90 vectors produced by pass 2 Test12= 9.94D-15 1.08D-09 XBig12= 8.26D-01 1.05D-01. 90 vectors produced by pass 3 Test12= 9.94D-15 1.08D-09 XBig12= 4.39D-04 2.15D-03. 74 vectors produced by pass 4 Test12= 9.94D-15 1.08D-09 XBig12= 7.12D-08 2.59D-05. 9 vectors produced by pass 5 Test12= 9.94D-15 1.08D-09 XBig12= 5.73D-12 2.58D-07. 3 vectors produced by pass 6 Test12= 9.94D-15 1.08D-09 XBig12= 1.25D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 446 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.008 -0.759 163.198 -8.249 -9.774 106.569 329.902 -16.521 395.604 -20.956 -45.440 228.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1689.500S 2018-02-23T03:31:58.000+01:00 -88.30521 -18.82721 -18.78221 -18.77359 -18.77355 -18.77164 -14.03803 -10.05623 -9.97437 -9.96504 -9.95913 -9.95196 -9.95180 -9.94588 -9.94508 -9.94278 -9.88218 -7.89638 -5.91624 -5.91464 -5.91344 -1.03280 -0.98047 -0.95256 -0.93865 -0.88697 -0.83592 -0.82529 -0.74094 -0.72535 -0.70075 -0.65380 -0.63265 -0.61476 -0.57264 -0.55886 -0.53938 -0.51117 -0.47646 -0.47194 -0.46158 -0.44814 -0.44010 -0.42817 -0.42372 -0.41852 -0.41821 -0.41403 -0.39581 -0.37978 -0.36623 -0.36138 -0.35993 -0.34208 -0.33686 -0.33300 -0.32409 -0.29316 -0.28958 -0.27330 -0.27192 -0.26609 -0.25596 -0.25146 -0.24982 -0.24750 -0.23956 -0.21998 -0.11346 -0.09636 -0.08633 -0.03712 -0.01670 -0.00721 0.00287 0.02708 0.02803 0.07072 0.08035 0.09269 0.09818 0.11247 0.11644 0.12450 0.12672 0.12958 0.13784 0.14348 0.15020 0.16421 0.17367 0.17873 0.18930 0.19888 0.21054 0.21719 0.22155 0.23527 0.23716 0.24992 0.26994 0.27555 0.28160 0.28995 0.29953 0.30727 0.31229 0.31852 0.33579 0.33947 0.34753 0.35433 0.35543 0.36148 0.36892 0.37178 0.37748 0.38840 0.39926 0.40985 0.41342 0.43452 0.44564 0.44909 0.45482 0.46913 0.50718 0.52240 0.53883 0.55312 0.55890 0.57184 0.59068 0.60158 0.60875 0.62117 0.63783 0.64168 0.64368 0.65931 0.67701 0.71323 0.72017 0.74776 0.75888 0.77634 0.78109 0.79466 0.80121 0.81181 0.81641 0.82713 0.83103 0.84975 0.86961 0.88860 0.90892 0.93171 0.93957 0.97380 0.97939 1.00551 1.01703 1.02168 1.03803 1.05176 1.06525 1.10437 1.11528 1.12133 1.15026 1.19461 1.22857 1.27943 1.28823 1.32213 1.32625 1.42257 1.44328 1.55535 1.57032 1.64575 1.70265 5.05721 5.12535 5.16649 7.37956 22.23000 22.44559 22.45460 22.52051 22.55619 22.59823 22.62487 22.63662 22.67068 22.74486 31.43510 41.42046 41.43728 41.44689 41.47032 41.52547 191.62425 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.906576 -0.449469 -0.530593 -0.532694 -0.437885 -0.237517 -0.467185 -0.444337 -0.070463 0.022591 -0.664934 -0.342638 -0.259751 0.267719 -0.189686 -0.318945 0.125251 0.246117 0.277525 0.201826 0.327050 0.232087 0.246057 0.222143 0.309450 0.297441 0.247767 0.283839 0.342119 0.390541 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 S O O O O O N C C C C C C C C C C 0.906576 -0.107351 -0.530593 -0.532694 -0.047344 -0.237517 -0.140135 0.079305 0.131363 0.022591 0.035353 -0.033187 0.037690 0.267719 0.058081 -0.035106 0.125251 0.00000 8.90586352e-01 -4.09608558e-01 -1.59104293e+00 2.12007638e+02 -7.59358481e-01 1.63197843e+02 -8.24872418e+00 -9.77372849e+00 1.06568760e+02 -4.4976 0.0004 0.0017 0.0019 1.6139 11.8193 20.3520 29.9138 44.9893 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1025 29.7208 44.9808 66.1639 75.8473 99.2595 108.2566 153.9477 186.4240 202.9307 206.0719 228.8602 237.0117 244.9309 283.6591 312.4972 341.5780 363.7201 373.7247 394.6920 401.6031 416.7554 423.5011 481.1992 499.7940 516.4354 591.7537 608.4086 635.2910 655.3394 683.0602 728.7463 769.7492 782.6400 802.8126 827.5006 845.5228 886.7091 914.6345 944.5617 950.7937 962.8853 980.7441 999.2940 1010.8453 1023.7838 1059.2802 1065.7626 1078.9075 1088.8739 1119.0250 1150.5779 1177.2306 1195.7283 1235.0953 1274.1093 1276.0572 1310.9041 1323.0515 1369.8954 1382.0044 1389.9553 1405.9639 1422.6580 1439.3576 1460.5306 1460.9979 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