Gaussian 09 GINC-KIMIK2031 CBGUSER 000192119 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.07859999999994 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,6,1,2,4,3,5/CRV:6.3,7.3,11.1,13.1/rA:26OOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s1s9;s2s4s10;s3s5s11;s7;s7;s8;s8;s9;s9;s10;s11;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28065.inp" -scrdir="/scratch/" chk=000192119.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192119 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 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 24 12 25 13 26 12 13 10 22 23 8 9 14 15 10 16 17 11 18 19 12 20 13 21 1.4179 0.9895 1.3715 0.9957 1.3721 0.9957 1.2073 1.2051 1.4756 1.0174 1.0172 1.5331 1.5318 1.1127 1.1083 1.5424 1.1081 1.1111 1.533 1.1097 1.1116 1.5378 1.1275 1.5342 1.121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 10 10 22 8 8 8 9 9 14 7 7 7 10 10 16 7 7 7 11 11 18 6 6 6 8 8 12 1 1 1 9 9 13 2 2 4 3 3 5 1 2 3 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 24 25 26 22 23 23 9 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 8 12 20 12 20 20 9 13 21 13 21 21 4 10 10 5 11 11 111.0781 113.0025 113.0209 111.5745 111.795 107.5513 110.928 109.6277 109.9021 110.7208 110.1638 105.3534 111.1345 110.1089 110.0773 110.2555 108.9562 106.1819 113.6238 110.2718 109.7655 109.1809 107.7996 105.8823 111.2272 111.7208 108.1712 108.5881 109.4584 107.5901 112.7496 108.483 102.7297 110.8591 111.4662 110.2465 120.4511 110.5438 128.9981 120.9754 109.5195 129.5051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 25 25 26 26 22 22 22 23 23 23 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 6 6 8 8 20 20 1 1 9 9 21 21 1 1 1 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 13 13 10 10 10 10 10 10 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 12 12 12 12 12 12 13 13 13 13 13 13 9 13 21 4 10 5 11 8 12 20 8 12 20 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 6 12 20 6 12 20 6 12 20 1 13 21 1 13 21 1 13 21 2 4 2 4 2 4 3 5 3 5 3 5 -63.5113 59.6689 176.3861 0.3069 179.4254 0.1598 -179.8992 178.1118 56.5892 -61.6486 57.6239 -63.8987 177.8634 -177.3773 -54.9114 61.8193 -54.7919 67.674 -175.5953 60.5534 -176.9807 -60.2499 -176.483 60.5721 -55.7054 61.5677 -61.3771 -177.6546 -54.5666 -177.5114 66.2111 66.3335 -170.3337 -53.142 -56.0475 67.2853 -175.523 -172.2053 -48.8725 68.3192 64.8392 -57.0083 179.7774 -171.6192 66.5334 -56.681 -57.037 -178.8844 57.9012 -168.9882 10.0339 67.9759 -113.0019 -50.4038 128.6183 145.0089 -35.0566 -90.6788 89.2557 33.2359 -146.8296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 4934 LenP2D= 16630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.12D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00178 0.00302 0.00311 0.00339 0.00345 0.00390 0.00827 0.02063 0.02084 0.02865 0.03485 0.03615 0.03720 0.03808 0.03954 0.04675 0.04787 0.04824 0.04848 0.05232 0.05636 0.05762 0.06149 0.07960 0.08158 0.08255 0.08506 0.12006 0.12025 0.12360 0.14687 0.15909 0.16006 0.16162 0.17075 0.17486 0.18259 0.18827 0.19265 0.21708 0.22180 0.22303 0.23359 0.24348 0.24924 0.25533 0.27870 0.28401 0.29061 0.29200 0.29573 0.30178 0.30917 0.31572 0.32393 0.32476 0.32501 0.32727 0.32841 0.32893 0.34718 0.42473 0.44758 0.44909 0.48429 0.48500 0.49268 0.49721 0.50184 0.86845 1.00689 RFO step: Lambda=-2.07575599D-07. 1 2 0.00093395 0.00000091 0.00000083 0.00000014 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 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 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 2.75764 1.88244 2.64865 1.88269 2.62369 1.88149 2.36494 2.36979 2.77536 1.93761 1.94133 2.91400 2.91461 2.09187 2.09311 2.94610 2.09685 2.09176 2.93308 2.09250 2.09133 2.90877 2.08885 2.88738 2.09258 1.88660 1.91477 1.91972 1.98775 1.96137 1.93705 1.95327 1.88640 1.90965 1.93584 1.90194 1.87502 1.94970 1.92133 1.92158 1.89264 1.90386 1.87287 1.98176 1.92922 1.92145 1.89351 1.85555 1.87822 1.93518 1.96718 1.90165 1.89631 1.88281 1.87804 1.93825 1.90719 1.88354 1.94833 1.89921 1.88543 2.13329 1.95024 2.19942 2.15097 1.96572 2.16648 -1.97781 0.17901 2.22512 0.02071 -3.09885 -0.01213 3.12184 -2.81232 1.34067 -0.74269 1.24912 -0.88107 -2.96444 -3.01401 -0.91027 1.15106 -0.87737 1.22638 -2.99548 1.15928 -3.02015 -0.95883 -3.05074 1.09990 -0.97280 1.12426 -1.00829 -3.08099 -0.93639 -3.06893 1.14155 1.14539 -2.96673 -0.93560 -0.97503 1.19603 -3.05602 -3.00945 -0.83839 1.19275 1.12001 -1.01309 -3.09234 -3.01096 1.13913 -0.94012 -0.99528 -3.12838 1.07555 -2.74052 0.42411 1.39068 -1.72787 -0.64352 2.52111 3.01079 -0.13851 -1.12155 2.01233 0.96586 -2.18344 -0.00002 0.00000 0.00011 -0.00003 -0.00002 -0.00001 -0.00027 -0.00004 -0.00006 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00005 0.00000 0.00000 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00003 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00004 0.00003 0.00000 -0.00001 -0.00001 0.00006 -0.00010 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00010 -0.00005 -0.00013 -0.00004 -0.00001 0.00003 0.00002 -0.00002 0.00005 0.00002 -0.00002 0.00007 -0.00001 0.00000 0.00013 0.00000 0.00001 0.00001 -0.00007 0.00005 0.00003 -0.00003 0.00017 0.00001 0.00004 -0.00004 0.00001 0.00005 -0.00002 0.00013 -0.00007 -0.00004 -0.00007 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00005 -0.00001 -0.00007 0.00016 -0.00013 -0.00003 -0.00003 -0.00002 -0.00005 0.00002 0.00012 -0.00025 0.00007 0.00043 0.00011 -0.00010 -0.00026 0.00011 -0.00016 0.00005 0.00011 -0.00002 -0.00008 -0.00219 -0.00217 -0.00219 0.00018 0.00013 -0.00024 0.00049 -0.00064 -0.00054 -0.00065 -0.00066 -0.00055 -0.00066 0.00038 0.00037 0.00035 0.00032 0.00031 0.00029 0.00031 0.00030 0.00027 -0.00016 -0.00011 0.00003 -0.00013 -0.00008 0.00006 0.00001 0.00006 0.00020 -0.00007 -0.00016 -0.00003 -0.00005 -0.00014 -0.00001 -0.00002 -0.00011 0.00001 0.00028 0.00029 0.00061 0.00029 0.00030 0.00061 0.00019 0.00020 0.00051 0.00019 0.00014 0.00028 0.00023 0.00022 0.00017 0.00073 0.00146 0.00054 0.00127 0.00032 0.00105 -0.00010 -0.00001 0.00026 -0.00004 0.00005 0.00003 -0.00022 -0.00003 -0.00022 -0.00008 -0.00007 -0.00002 -0.00003 0.00001 0.00002 0.00013 0.00002 -0.00004 0.00014 0.00003 0.00000 0.00004 0.00004 0.00004 0.00001 0.00017 -0.00004 0.00013 0.00032 0.00048 0.00024 -0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00000 -0.00007 0.00000 0.00013 0.00004 -0.00014 0.00005 -0.00003 0.00012 0.00005 -0.00012 -0.00006 0.00003 0.00002 0.00016 0.00017 -0.00002 -0.00015 -0.00020 -0.00001 0.00027 0.00000 -0.00014 -0.00021 0.00010 0.00013 -0.00033 0.00021 -0.00011 0.00000 0.00010 0.00129 0.00130 0.00156 -0.00007 -0.00021 0.00032 -0.00012 -0.00096 -0.00106 -0.00102 -0.00198 -0.00208 -0.00204 0.00002 0.00002 0.00015 0.00005 0.00005 0.00019 0.00007 0.00007 0.00020 -0.00016 -0.00008 -0.00022 -0.00021 -0.00013 -0.00027 -0.00020 -0.00012 -0.00026 -0.00018 0.00002 -0.00031 -0.00015 0.00004 -0.00028 -0.00016 0.00004 -0.00029 -0.00082 -0.00107 -0.00097 -0.00077 -0.00102 -0.00091 -0.00082 -0.00107 -0.00097 -0.00173 -0.00187 -0.00184 -0.00199 -0.00155 -0.00169 -0.00045 -0.00090 -0.00037 -0.00081 -0.00065 -0.00110 -0.00010 0.00000 0.00029 -0.00007 -0.00005 -0.00002 -0.00036 -0.00007 -0.00022 -0.00005 -0.00005 -0.00005 0.00002 0.00003 0.00000 0.00020 0.00001 -0.00004 0.00027 0.00003 0.00001 0.00005 -0.00003 0.00009 0.00004 0.00014 0.00013 0.00015 0.00036 0.00044 0.00025 0.00004 0.00003 0.00011 -0.00005 -0.00006 -0.00007 -0.00005 -0.00003 0.00016 0.00003 -0.00014 0.00003 -0.00004 0.00017 0.00004 -0.00018 0.00010 -0.00010 0.00000 0.00013 0.00015 -0.00007 -0.00013 -0.00008 -0.00025 0.00034 0.00043 -0.00003 -0.00032 -0.00016 0.00024 -0.00049 0.00026 0.00000 -0.00002 0.00002 -0.00090 -0.00087 -0.00064 0.00011 -0.00008 0.00009 0.00037 -0.00160 -0.00160 -0.00167 -0.00264 -0.00263 -0.00271 0.00040 0.00039 0.00050 0.00038 0.00037 0.00048 0.00037 0.00036 0.00048 -0.00032 -0.00018 -0.00019 -0.00034 -0.00021 -0.00021 -0.00020 -0.00006 -0.00006 -0.00025 -0.00014 -0.00034 -0.00020 -0.00009 -0.00030 -0.00018 -0.00007 -0.00027 -0.00054 -0.00078 -0.00036 -0.00048 -0.00072 -0.00030 -0.00064 -0.00087 -0.00045 -0.00154 -0.00173 -0.00156 -0.00176 -0.00133 -0.00152 0.00027 0.00056 0.00017 0.00046 -0.00034 -0.00005 2.75754 1.88243 2.64894 1.88262 2.62364 1.88147 2.36459 2.36972 2.77513 1.93756 1.94128 2.91395 2.91463 2.09190 2.09311 2.94629 2.09686 2.09172 2.93335 2.09253 2.09134 2.90882 2.08882 2.88747 2.09262 1.88674 1.91490 1.91987 1.98811 1.96181 1.93730 1.95330 1.88642 1.90976 1.93579 1.90188 1.87495 1.94965 1.92129 1.92173 1.89267 1.90371 1.87290 1.98172 1.92939 1.92149 1.89333 1.85565 1.87812 1.93518 1.96731 1.90180 1.89624 1.88268 1.87796 1.93800 1.90753 1.88397 1.94830 1.89889 1.88526 2.13353 1.94974 2.19968 2.15097 1.96569 2.16650 -1.97871 0.17813 2.22448 0.02082 -3.09893 -0.01204 3.12221 -2.81392 1.33907 -0.74437 1.24649 -0.88371 -2.96714 -3.01361 -0.90988 1.15156 -0.87699 1.22675 -2.99500 1.15966 -3.01979 -0.95835 -3.05106 1.09972 -0.97299 1.12391 -1.00849 -3.08120 -0.93658 -3.06899 1.14149 1.14515 -2.96687 -0.93594 -0.97523 1.19594 -3.05632 -3.00963 -0.83846 1.19247 1.11947 -1.01386 -3.09270 -3.01144 1.13841 -0.94042 -0.99592 -3.12925 1.07510 -2.74206 0.42238 1.38912 -1.72963 -0.64485 2.51959 3.01106 -0.13795 -1.12138 2.01279 0.96552 -2.18349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000032 0.005707 0.000934 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.742252e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 24 12 25 13 26 12 13 10 22 23 8 9 14 15 10 16 17 11 18 19 12 20 13 21 1.4593 0.9961 1.4016 0.9963 1.3884 0.9956 1.2515 1.254 1.4687 1.0253 1.0273 1.542 1.5423 1.107 1.1076 1.559 1.1096 1.1069 1.5521 1.1073 1.1067 1.5393 1.1054 1.5279 1.1073 -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 = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 13 10 10 22 8 8 8 9 9 14 7 7 7 10 10 16 7 7 7 11 11 18 6 6 6 8 8 12 1 1 1 9 9 13 2 2 4 3 3 5 1 2 3 6 6 6 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 25 25 26 26 22 22 22 23 23 23 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 6 6 8 8 20 20 1 1 9 9 21 1 1 1 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 12 12 13 13 10 10 10 10 10 10 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 12 12 12 12 12 12 13 13 13 13 13 9 13 21 4 10 5 11 8 12 20 8 12 20 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 6 12 20 6 12 20 6 12 20 1 13 21 1 13 21 1 13 21 2 4 2 4 2 4 3 5 3 5 3 -113.3202 10.2563 127.4901 1.1867 -177.5512 -0.695 178.868 -161.1339 76.8147 -42.5531 71.5695 -50.4819 -169.8497 -172.6902 -52.1544 65.9508 -50.2696 70.2662 -171.6285 66.4221 -173.0421 -54.9369 -174.7946 63.0198 -55.7376 64.4151 -57.7706 -176.5279 -53.6511 -175.8367 65.4059 65.626 -169.9814 -53.6058 -55.8652 68.5274 -175.097 -172.4288 -48.0362 68.3394 64.1718 -58.0456 -177.178 -172.5152 65.2674 -53.865 -57.0254 -179.2428 61.6248 -157.0204 24.2996 79.6804 -98.9996 -36.8709 144.4491 172.5054 -7.9362 -64.2602 115.2982 55.3397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.07859999999994 AuxInfo=1/0/N:7,8,9,10,11,12,13,6,1,2,4,3,5/CRV:6.3,7.3,11.1,13.1/rA:26OOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s1s9;s2s4s10;s3s5s11;s7;s7;s8;s8;s9;s9;s10;s11;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.762600 0.000000 3.506370 8.115039 0.000000 7.797250 2.239855 8.239146 0.000000 2.861865 7.411298 2.244375 7.669078 0.000000 5.957203 3.683047 5.987129 2.883113 5.090856 0.000000 3.063152 4.266341 3.941667 4.831503 3.274861 3.044942 0.000000 4.432472 2.946567 5.182010 3.445115 4.734722 2.490850 1.533148 0.000000 2.457977 5.263120 3.195727 5.941889 3.314496 4.415056 1.531824 2.524832 0.000000 5.445224 2.392926 6.196740 2.481680 5.337498 1.475572 2.536679 1.542389 3.896148 0.000000 1.417897 6.607857 2.375550 7.325548 2.481635 5.446518 2.564889 3.910859 1.533006 5.101153 0.000000 6.727577 1.371541 7.529829 1.207265 6.845226 2.494296 3.868194 2.501152 5.022573 1.537759 6.376244 0.000000 2.396550 7.280719 1.372125 7.625186 1.205143 5.301960 3.014433 4.449229 2.525625 5.371436 1.534197 6.790057 0.000000 3.484048 4.877454 3.547833 5.007897 2.686425 2.663014 1.112712 2.175949 2.188779 2.737893 2.848631 4.201298 2.687938 0.000000 2.730230 4.314732 4.478094 5.214321 3.338694 3.454143 1.108312 2.176181 2.178366 2.786666 2.784331 4.129951 3.307404 1.766220 0.000000 5.004615 3.443960 5.096807 3.434793 5.074668 2.725501 2.178668 1.108100 2.734244 2.188668 4.197660 2.805883 4.646553 2.566523 3.095970 0.000000 4.540889 2.534317 5.819847 3.676255 5.443736 3.435420 2.180528 1.111115 2.790351 2.174158 4.200224 2.634909 5.052078 3.099206 2.519606 1.774462 0.000000 3.391544 5.590598 3.008896 5.946920 3.730133 4.526567 2.180804 2.782171 1.109721 4.195835 2.167824 5.197426 2.815980 2.542624 3.100401 2.527903 3.166403 0.000000 2.680638 5.045673 4.118832 6.064788 4.281787 5.008535 2.175741 2.736003 1.111615 4.189994 2.151198 5.084906 3.473005 3.106407 2.557703 3.011588 2.536883 1.772665 0.000000 5.232482 2.571715 6.494426 3.202266 5.292713 2.118089 2.730586 2.192921 4.179559 1.127517 5.182124 2.164245 5.478768 2.988244 2.510340 3.116412 2.569550 4.729644 4.415793 0.000000 1.991886 7.386528 2.484068 8.144734 3.292051 6.426242 3.539082 4.727245 2.205582 6.043666 1.121020 7.221392 2.191073 3.872006 3.820853 4.866185 4.890810 2.512334 2.499491 6.191775 0.000000 6.783600 3.909422 6.875593 2.850184 5.815341 1.017387 3.968159 3.388263 5.392327 2.077601 6.371168 2.701474 6.159797 3.562603 4.215649 3.663800 4.220962 5.541906 5.958462 2.434312 7.382117 0.000000 6.369004 4.050687 5.928723 2.849604 5.388995 1.017170 3.390201 2.705750 4.536392 2.080020 5.648901 2.759226 5.463408 2.965976 4.050427 2.508233 3.682965 4.395984 5.160494 2.987179 6.532166 1.641296 0.000000 0.989487 6.338439 3.896219 7.362217 2.659457 5.413865 2.765914 4.158557 2.699524 4.931133 1.999664 6.273612 2.592487 3.105715 2.152276 4.884754 4.344949 3.719554 3.028744 4.568874 2.854257 6.155227 5.952049 0.000000 7.695436 0.995707 9.020448 2.375733 8.391042 4.458650 5.221405 3.841429 6.142292 3.293054 7.525271 1.984911 8.231799 5.828996 5.300343 4.182906 3.368382 6.399146 5.855334 3.512259 8.255564 4.574623 4.722561 7.300375 0.000000 4.292928 8.709838 0.995720 8.640962 2.384635 6.221215 4.571663 5.788999 4.051416 6.642303 3.279153 8.008202 1.985643 3.968159 5.096092 5.672427 6.537034 3.823997 5.037298 6.944755 3.455787 7.036664 6.129684 4.556922 9.620147 0.000000 1.6334714 0.2904898 0.2696363 -13.98432 -10.03868 -10.03698 -9.97109 -9.95682 -9.91081 -9.90702 -9.90009 -1.04428 -1.04316 -0.96001 -0.95552 -0.94980 -0.82669 -0.74041 -0.70041 -0.65942 -0.61112 -0.57118 -0.54639 -0.53532 -0.49247 -0.46529 -0.45906 -0.43924 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41.44765 41.45007 41.50797 41.52359 41.53330 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 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 -18.81267 -18.81265 -18.77538 -18.77382 -18.76572 -13.98432 -10.03868 -10.03698 -9.97109 -9.95682 -9.91081 -9.90702 -9.90009 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13229 0.85951 0.94406 0.89628 1.26443 1.19320 1.00586 0.46274 0.44525 0.21590 1.13230 0.85945 0.94949 0.87069 1.12000 1.09564 1.25446 0.33589 0.29628 0.50101 1.13232 0.85943 0.95148 0.87128 1.20642 1.06870 1.19054 0.44890 0.27749 0.40396 1.13245 0.85923 0.97494 0.82271 1.15542 1.22661 1.02992 0.28940 0.36754 0.34091 1.13246 0.85921 0.97545 0.82621 1.07996 1.21256 1.11834 0.37882 0.36395 0.25070 1.15936 0.83106 0.84028 0.78655 1.17872 0.89741 0.99536 0.49456 0.16601 0.19923 1.17424 0.81423 0.72113 0.62269 0.85597 0.93343 0.88461 0.06434 0.18698 0.10700 1.17429 0.81417 0.72468 0.63523 0.86003 0.92290 0.88115 0.05286 0.23407 0.13256 1.17427 0.81418 0.72474 0.62381 0.84904 0.92710 0.89643 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AuxInfo=1/0/N:7,8,9,10,11,12,13,6,1,2,4,3,5/CRV:6.3,7.3,11.1,13.1/rA:26OOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s1s9;s2s4s10;s3s5s11;s7;s7;s8;s8;s9;s9;s10;s11;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.891098 0.000000 3.675738 7.931031 0.000000 7.767656 2.324130 7.700833 0.000000 2.739377 7.833561 2.325747 8.089707 0.000000 5.991304 3.697433 5.471109 2.904891 5.572425 0.000000 3.070111 4.410920 3.638935 4.792013 3.605787 3.057805 0.000000 4.437148 3.118659 4.852500 3.371635 5.114569 2.493873 1.542022 0.000000 2.483126 5.508847 3.009539 5.865147 3.507137 4.406421 1.542345 2.555761 0.000000 5.483933 2.435575 5.788852 2.490179 5.757488 1.468655 2.566482 1.559008 3.939067 0.000000 1.459279 6.823814 2.427876 7.284331 2.461166 5.462090 2.588550 3.952436 1.552121 5.154623 0.000000 6.752194 1.401606 7.138406 1.251473 7.265413 2.504370 3.894563 2.516874 5.072021 1.539255 6.434044 0.000000 2.436400 7.461581 1.388399 7.617570 1.254039 5.335603 3.058098 4.514276 2.547959 5.428896 1.527938 6.857244 0.000000 3.531356 4.937358 3.182779 4.937025 3.160989 2.625935 1.106968 2.159363 2.196176 2.705493 2.892100 4.177631 2.769767 0.000000 2.691259 4.413814 4.237401 5.245309 3.574394 3.534658 1.107626 2.177189 2.171753 2.857155 2.778151 4.175725 3.324848 1.785152 0.000000 5.016726 3.647944 4.754271 3.275458 5.504201 2.700245 2.187276 1.109606 2.747204 2.180849 4.238902 2.807466 4.731078 2.567192 3.096507 0.000000 4.532912 2.751520 5.576685 3.601001 5.749537 3.434783 2.185441 1.106909 2.855840 2.187265 4.258802 2.646564 5.119384 3.080092 2.484129 1.785295 0.000000 3.418522 5.886792 2.734462 5.843932 3.949025 4.484792 2.191615 2.838544 1.107306 4.231412 2.173783 5.260086 2.820610 2.531972 3.096316 2.577624 3.280218 0.000000 2.665926 5.357463 3.992221 6.005317 4.392055 5.022700 2.185463 2.773575 1.106683 4.262870 2.144504 5.164280 3.471165 3.109105 2.545891 3.014278 2.626204 1.786765 0.000000 5.260362 2.517026 6.095206 3.267939 5.629402 2.105596 2.732268 2.170338 4.210722 1.105373 5.219229 2.149488 5.500113 2.919218 2.574731 3.079091 2.548959 4.743808 4.490942 0.000000 2.085678 7.617193 2.645603 8.033763 3.173335 6.381701 3.526488 4.730840 2.178077 6.059759 1.107345 7.245593 2.146626 3.867284 3.800981 4.851122 4.936451 2.452132 2.469364 6.208959 0.000000 6.630768 3.997275 6.175514 3.231506 6.029800 1.025340 3.860744 3.396512 5.289579 2.104272 6.224896 2.903301 5.979057 3.350726 4.139879 3.706392 4.249022 5.440048 5.917349 2.357712 7.199689 0.000000 6.576449 4.046062 5.614086 2.661889 6.100741 1.027308 3.570202 2.825466 4.701095 2.088335 5.857083 2.687818 5.717513 3.137645 4.256655 2.612942 3.767069 4.539614 5.314800 2.978878 6.669688 1.691486 0.000000 0.996142 7.145746 3.712162 7.990281 2.156055 5.945433 3.304046 4.767438 3.080924 5.586354 2.006176 6.957530 2.335729 3.516093 2.786494 5.421163 5.000682 3.986848 3.477264 5.245514 2.769569 6.461647 6.614973 0.000000 7.806747 0.996276 8.793660 2.408107 8.800188 4.444248 5.327735 3.951851 6.341786 3.305914 7.709717 1.974555 8.384620 5.856383 5.382030 4.310886 3.521470 6.642873 6.121765 3.479555 8.451363 4.697009 4.641996 8.103563 0.000000 4.396157 8.485435 0.995642 8.114283 2.418902 5.686135 4.280185 5.477297 3.896129 6.217362 3.296958 7.607036 1.965751 3.610586 4.835691 5.379055 6.300081 3.625179 4.924396 6.501449 3.569716 6.276537 5.816910 4.241405 9.357928 0.000000 1.5593259 0.2872200 0.2675894 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 4923 LenP2D= 16572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.19D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -704.189761224410 -704.313635259245 -0.123874034835 -704.438991165732 -0.125355906486 -703.413647455088 1.025343710644 -704.444513199750 -1.030865744663 -704.563125185924 -0.118611986174 -704.565050124897 -0.001924938973 -704.565190372636 -0.000140247739 -704.565207303893 -0.000016931258 -704.565221351063 -0.000014047169 -704.565220664363 0.000000686700 -704.565221527268 -0.000000862906 -704.565221528283 -0.000000001015 -704.565221539486 -0.000000011202 -704.565221539696 -0.000000000210 -704.565221539709 -0.000000000013 -704.565221539719 -0.000000000010 -704.565221540 17 7.020201021911e+02 -3.292048144770e+03 1.065640304593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.62011785e-01 4.10666268e-02 5.66834789e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001714477 -0.021897014 -0.023874554 -0.001642798 -0.032101407 -0.005714851 -0.010840274 0.007765599 0.027396182 0.041584260 0.051639615 0.024346832 0.010922956 0.021067126 -0.067587304 -0.003240851 -0.007917621 -0.002315874 -0.003368356 0.008489140 -0.000948414 -0.001513807 -0.007200905 -0.003495234 0.003283704 -0.002908835 0.011856073 0.003739966 0.005639615 -0.006682269 -0.011298962 0.002014882 0.012717227 -0.033445982 -0.029697538 -0.021632483 -0.008115972 -0.022514281 0.053673615 0.002931594 -0.003765906 0.001448621 0.002661965 -0.002054535 -0.000418332 0.000568052 0.002566750 -0.000105677 -0.000907461 0.002924524 -0.001622953 -0.000263372 0.000979412 -0.001449651 -0.002130242 0.001253296 -0.001671257 0.001466078 0.003104930 0.012371716 0.008574935 0.010673253 -0.003842637 0.003769055 0.004131345 -0.009442096 -0.001717629 0.003384795 0.010758720 -0.000367633 0.001816607 -0.001119277 -0.001173567 0.003974300 0.000377827 0.002238819 -0.001367148 -0.003023952 0.067587304 0.016245149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -704.581140021600 -704.581165363936 -0.000025342335 -704.581164197830 0.000001166105 -704.581165791311 -0.000001593481 -704.581165851574 -0.000000060263 -704.581165871740 -0.000000020166 -704.581165872716 -0.000000000977 -704.581165872725 -0.000000000008 -704.581165872745 -0.000000000020 -704.581165873 9 7.014239923543e+02 -3.275570438952e+03 1.057850359955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 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 -18.832057 -18.817228 -18.789175 -18.773987 -18.760530 -13.985145 -10.054185 -10.038425 -9.974783 -9.954337 -9.905014 -9.904709 -9.892034 -1.039490 -1.021981 -0.962509 -0.942551 -0.930460 -0.820822 -0.733585 -0.697601 -0.655302 -0.607894 -0.567440 -0.537813 -0.527590 -0.488254 -0.470342 -0.449389 -0.442845 -0.434421 -0.424901 -0.411882 -0.407766 -0.397391 -0.381628 -0.372732 -0.358290 -0.347760 -0.339899 -0.325681 -0.309883 -0.300215 -0.296205 -0.291841 -0.288719 -0.281175 -0.256102 -0.240727 -0.222815 -0.194296 -0.069033 -0.057444 0.018645 0.030096 0.051314 0.059660 0.100783 0.101711 0.108304 0.120485 0.121028 0.129303 0.137314 0.147715 0.155568 0.165568 0.169632 0.171897 0.190055 0.199044 0.201457 0.209659 0.221567 0.232075 0.245355 0.263288 0.277163 0.280587 0.306703 0.313627 0.319371 0.337659 0.347933 0.365414 0.371776 0.383253 0.390087 0.403077 0.419253 0.432559 0.440401 0.447474 0.464909 0.472594 0.479559 0.487780 0.509395 0.523703 0.579736 0.582874 0.591359 0.598610 0.647253 0.653078 0.657983 0.660119 0.701644 0.734497 0.760110 0.769674 0.778180 0.802250 0.809609 0.817000 0.837966 0.859103 0.870653 0.889530 0.907803 0.937824 0.952735 0.978792 0.983780 0.997223 1.003638 1.025320 1.034166 1.075928 1.100276 1.127554 1.154696 1.188820 1.224983 1.282845 1.305916 1.397244 1.473793 1.595578 1.605252 1.668380 1.689028 1.698562 22.356109 22.424409 22.537858 22.569627 22.607130 22.651743 22.682859 31.468923 41.439206 41.449527 41.497668 41.521364 41.524290 29.115970 29.116156 29.117221 29.117240 29.118380 22.049364 15.956620 15.956482 15.958837 15.958807 15.957268 15.957174 15.957395 2.506685 2.511546 2.762241 2.851387 2.621229 1.771113 1.501730 1.625856 1.672287 1.734757 1.823393 1.789521 1.342450 1.586539 1.353507 1.514459 1.670670 1.859839 1.925878 1.650813 1.534738 1.647497 1.531021 1.688940 2.010244 2.158820 1.410570 1.401592 1.620246 1.465805 2.316303 1.544330 1.977279 2.230960 2.342970 2.413029 2.242215 1.762623 2.322940 2.319828 1.589641 1.548180 1.680282 1.336393 1.195813 1.407615 1.430364 1.331764 1.719044 1.883430 1.598177 1.661625 1.947207 1.474593 1.591376 1.725212 1.454564 1.669155 1.388894 1.764120 1.630977 1.592735 1.447758 1.821469 2.235147 1.928509 1.600696 1.414786 1.474690 1.887634 1.647989 1.870210 1.851167 1.946450 2.109631 1.835699 1.553546 1.736122 2.318129 2.126528 2.929799 2.810578 2.451368 2.409443 2.100627 2.323157 2.587703 2.617585 2.081738 2.388333 2.316269 2.091782 2.601037 2.581682 2.433846 2.569177 2.490309 2.683393 2.835300 2.814889 2.699544 3.012439 2.829686 2.773251 2.638620 2.839735 2.937095 3.008974 3.011730 2.754671 2.654751 2.821039 2.995288 2.796837 2.930453 2.902679 2.785081 2.670334 2.760013 2.820648 2.877028 2.833064 2.851163 3.264345 3.011309 4.800511 4.822151 5.094083 5.121479 5.015246 57.407686 57.404038 57.407510 57.404169 57.395363 57.385074 57.375474 80.073570 105.854200 105.854214 105.846285 105.843491 105.843877 7.014239923543D+02 PT1667.400S 2017-10-19T10:14:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N C C C C C C C H H H H H H H H H H H H 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13234 0.85948 0.94444 0.91327 1.34476 1.12431 0.97263 0.53562 0.42247 0.21034 1.13238 0.85936 0.95503 0.88548 1.10039 1.10396 1.23832 0.32014 0.33479 0.48330 1.13236 0.85938 0.95466 0.88440 1.25089 1.02195 1.17559 0.49053 0.22836 0.40159 1.13254 0.85915 0.97798 0.84656 1.17454 1.17230 1.02724 0.34555 0.37472 0.32261 1.13255 0.85915 0.97673 0.85679 1.03839 1.26629 1.06738 0.37741 0.43523 0.23715 1.15931 0.83116 0.83306 0.77776 1.22142 0.89654 0.95978 0.56549 0.16742 0.16169 1.17426 0.81423 0.72218 0.62715 0.84658 0.93435 0.88895 0.04406 0.17811 0.13458 1.17432 0.81416 0.72634 0.63425 0.85493 0.91407 0.88256 0.05987 0.21071 0.14159 1.17430 0.81420 0.72662 0.62697 0.83258 0.93260 0.89373 0.02770 0.20433 0.15026 1.17435 0.81411 0.73191 0.58355 0.84902 0.81158 0.93631 0.05942 0.01000 0.20741 1.17442 0.81404 0.74347 0.58039 0.92950 0.79714 0.83207 0.13053 0.07985 0.06446 1.17475 0.81376 0.81325 0.26756 0.89540 0.76296 0.74418 0.13008 0.10926 0.15192 1.17469 0.81389 0.81286 0.25260 0.72407 0.87919 0.81757 0.17674 0.12570 0.08884 0.51053 0.24199 0.51160 0.27562 0.51204 0.28296 0.51216 0.26001 0.51053 0.26955 0.51136 0.25878 0.51185 0.23882 0.51148 0.23179 0.50189 0.21591 0.49747 0.22218 0.47410 0.16372 0.47271 0.14873 0.47063 0.14186 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 O O O O O N C C C C C C C H H H H H H H H H H H H H -0.459674 -0.413147 -0.399725 -0.233205 -0.247069 -0.573623 -0.364456 -0.412791 -0.383295 -0.177652 -0.145869 0.136890 0.133872 0.247482 0.212784 0.204999 0.227831 0.219921 0.229859 0.249331 0.256735 0.282195 0.280354 0.362180 0.378564 0.387512 0.00000 3.02666405e-01 4.97036672e-01 3.02020749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7693 1.2633 0.7677 1.6665 -77.3273 -75.9634 -78.3223 -12.1806 -9.8428 -2.3320 -0.1229 1.2409 -1.1179 -12.1806 -9.8428 -2.3320 10.4143 53.0061 -14.0567 8.6868 -8.9218 -3.9650 5.6533 -1.2283 7.5441 -16.9643 -3737.2808 -571.5580 -310.4473 -374.6724 -185.8102 -119.0606 -10.0949 -10.5944 2.1585 -662.7272 -750.6607 -145.7241 -33.1033 -32.4985 33.3653 0 -704.5811659 9.438E-9 6.6E-5 -0.0913998,0.9225673,-0.8311675,-9.0560116,-7.3179042,-1.7337671 C01 [X(C7H13N1O5)] 0.3026664 0.4970367 0.3020207 @ 0.000043115 0.000019019 0.000024710 0.000008153 -0.000107895 -0.000045107 -0.000001357 -0.000005681 -0.000039946 -0.000164400 -0.000140442 -0.000154971 0.000007236 -0.000012224 0.000033645 0.000101683 -0.000057359 0.000011649 0.000037139 -0.000008660 0.000003032 -0.000044689 -0.000047234 0.000045232 0.000063276 -0.000002692 -0.000002755 -0.000014539 0.000061732 -0.000092564 -0.000120794 -0.000062935 -0.000086615 0.000182989 0.000285254 0.000241700 -0.000010837 0.000064565 0.000007936 -0.000004497 0.000008187 -0.000003268 -0.000008979 -0.000000547 -0.000003267 -0.000002629 0.000001763 -0.000003574 0.000009506 0.000006338 -0.000004040 -0.000017699 -0.000004836 0.000008022 0.000005086 -0.000000503 0.000012473 0.000001231 -0.000010890 0.000017784 0.000019811 0.000029233 0.000032491 -0.000025936 -0.000004111 0.000011484 -0.000042870 0.000003685 -0.000006919 0.000005549 -0.000010778 -0.000012347 -0.000026795 -0.000000629 -0.000008623 0.000001250 -0.000002358 0.000013838 178.07859999999994 AuxInfo=1/0/N:7,8,9,10,11,12,13,6,1,2,4,3,5/CRV:6.3,7.3,11.1,13.1/rA:26OOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s1s9;s2s4s10;s3s5s11;s7;s7;s8;s8;s9;s9;s10;s11;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000192119 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.07859999999994 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,6,1,2,4,3,5/CRV:6.3,7.3,11.1,13.1/rA:26OOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s1s9;s2s4s10;s3s5s11;s7;s7;s8;s8;s9;s9;s10;s11;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28788.inp" -scrdir="/scratch/" chk=000192119-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 000192119 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 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 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 (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| 0.000269 0.000070 0.036293 0.013279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.085720e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 811.7148728893 156 364 156 51 51 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 26 26 26 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 0 178.07859999999994 AuxInfo=1/0/N:7,8,9,10,11,12,13,6,1,2,4,3,5/CRV:6.3,7.3,11.1,13.1/rA:26OOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s1s9;s2s4s10;s3s5s11;s7;s7;s8;s8;s9;s9;s10;s11;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.891098 0.000000 3.675739 7.931031 0.000000 7.767656 2.324130 7.700832 0.000000 2.739377 7.833561 2.325748 8.089706 0.000000 5.991304 3.697434 5.471108 2.904891 5.572424 0.000000 3.070112 4.410920 3.638935 4.792013 3.605787 3.057805 0.000000 4.437149 3.118658 4.852500 3.371634 5.114569 2.493873 1.542022 0.000000 2.483126 5.508847 3.009539 5.865147 3.507137 4.406421 1.542345 2.555761 0.000000 5.483934 2.435575 5.788852 2.490179 5.757488 1.468655 2.566482 1.559008 3.939068 0.000000 1.459279 6.823813 2.427876 7.284330 2.461166 5.462090 2.588550 3.952436 1.552121 5.154623 0.000000 6.752194 1.401606 7.138405 1.251473 7.265413 2.504370 3.894563 2.516873 5.072021 1.539255 6.434044 0.000000 2.436401 7.461581 1.388398 7.617570 1.254039 5.335603 3.058098 4.514277 2.547959 5.428896 1.527938 6.857244 0.000000 3.531356 4.937359 3.182778 4.937025 3.160988 2.625934 1.106969 2.159364 2.196177 2.705493 2.892100 4.177631 2.769767 0.000000 2.691260 4.413813 4.237401 5.245309 3.574394 3.534657 1.107625 2.177189 2.171753 2.857155 2.778151 4.175724 3.324848 1.785153 0.000000 5.016727 3.647943 4.754271 3.275457 5.504202 2.700245 2.187276 1.109605 2.747204 2.180850 4.238902 2.807466 4.731079 2.567193 3.096506 0.000000 4.532913 2.751519 5.576685 3.601001 5.749537 3.434783 2.185441 1.106909 2.855840 2.187265 4.258802 2.646563 5.119385 3.080093 2.484130 1.785294 0.000000 3.418523 5.886792 2.734462 5.843932 3.949025 4.484792 2.191616 2.838545 1.107306 4.231413 2.173783 5.260087 2.820610 2.531973 3.096316 2.577624 3.280219 0.000000 2.665926 5.357463 3.992222 6.005317 4.392055 5.022700 2.185463 2.773575 1.106683 4.262870 2.144504 5.164279 3.471166 3.109106 2.545891 3.014278 2.626204 1.786765 0.000000 5.260363 2.517026 6.095206 3.267939 5.629402 2.105596 2.732269 2.170339 4.210722 1.105373 5.219229 2.149488 5.500113 2.919219 2.574731 3.079091 2.548959 4.743809 4.490942 0.000000 2.085679 7.617193 2.645604 8.033762 3.173336 6.381701 3.526488 4.730840 2.178077 6.059759 1.107345 7.245593 2.146626 3.867285 3.800981 4.851122 4.936452 2.452132 2.469364 6.208959 0.000000 6.630770 3.997276 6.175514 3.231506 6.029800 1.025340 3.860744 3.396512 5.289580 2.104272 6.224897 2.903300 5.979058 3.350727 4.139879 3.706393 4.249022 5.440049 5.917350 2.357712 7.199690 0.000000 6.576449 4.046061 5.614086 2.661889 6.100741 1.027307 3.570202 2.825466 4.701095 2.088335 5.857083 2.687818 5.717514 3.137645 4.256654 2.612942 3.767069 4.539614 5.314801 2.978878 6.669688 1.691486 0.000000 0.996143 7.145746 3.712162 7.990281 2.156054 5.945433 3.304047 4.767439 3.080924 5.586354 2.006176 6.957530 2.335729 3.516093 2.786494 5.421164 5.000683 3.986848 3.477264 5.245515 2.769570 6.461647 6.614973 0.000000 7.806748 0.996277 8.793660 2.408108 8.800188 4.444249 5.327735 3.951851 6.341786 3.305914 7.709717 1.974556 8.384620 5.856384 5.382031 4.310886 3.521470 6.642874 6.121766 3.479555 8.451363 4.697009 4.641996 8.103564 0.000000 4.396158 8.485434 0.995642 8.114283 2.418903 5.686134 4.280185 5.477297 3.896129 6.217362 3.296959 7.607035 1.965751 3.610585 4.835690 5.379055 6.300081 3.625179 4.924396 6.501449 3.569716 6.276537 5.816910 4.241404 9.357928 0.000000 C7H13NO5 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 0 178.07859999999994 AuxInfo=1/0/N:7,8,9,10,11,12,13,6,1,2,4,3,5/CRV:6.3,7.3,11.1,13.1/rA:26OOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s1s9;s2s4s10;s3s5s11;s7;s7;s8;s8;s9;s9;s10;s11;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5593255 0.2872200 0.2675894 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= 5460 NPrTT= 27807 LenC2= 4923 LenP2D= 16572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.19D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -704.202052514397 -704.319200280004 -0.117147765607 -704.413651876072 -0.094451596068 -703.527105176759 0.886546699313 -704.496298995022 -0.969193818263 -704.574770319755 -0.078471324733 -704.580665064964 -0.005894745209 -704.581184700129 -0.000519635165 -704.581198023278 -0.000013323149 -704.581202519315 -0.000004496037 -704.581156244512 0.000046274803 -704.581156256107 -0.000000011595 -704.581156333674 -0.000000077567 -704.581156354907 -0.000000021233 -704.581156368921 -0.000000014014 -704.581156369163 -0.000000000242 -704.581156369194 -0.000000000031 -704.581156369199 -0.000000000005 -704.581156369 18 7.014240342692e+02 -3.275570437662e+03 1.057850374134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930968. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.61D-15 1.23D-09 XBig12= 1.12D+02 4.99D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.61D-15 1.23D-09 XBig12= 4.94D+01 2.53D+00. 78 vectors produced by pass 2 Test12= 6.61D-15 1.23D-09 XBig12= 6.00D-02 6.10D-02. 78 vectors produced by pass 3 Test12= 6.61D-15 1.23D-09 XBig12= 2.92D-05 5.46D-04. 46 vectors produced by pass 4 Test12= 6.61D-15 1.23D-09 XBig12= 3.08D-09 5.80D-06. 5 vectors produced by pass 5 Test12= 6.61D-15 1.23D-09 XBig12= 2.73D-13 6.03D-08. 1 vectors produced by pass 6 Test12= 6.61D-15 1.23D-09 XBig12= 8.70D-17 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 364 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.721 4.754 97.961 5.113 -2.125 87.807 142.047 2.045 173.569 18.083 -17.041 173.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT967.900S 2017-10-19T10:18:27.000+02:00 -18.83205 -18.81723 -18.78917 -18.77399 -18.76053 -13.98514 -10.05418 -10.03843 -9.97478 -9.95433 -9.90501 -9.90471 -9.89203 -1.03949 -1.02198 -0.96251 -0.94255 -0.93046 -0.82082 -0.73359 -0.69760 -0.65530 -0.60789 -0.56744 -0.53781 -0.52759 -0.48825 -0.47034 -0.44939 -0.44284 -0.43442 -0.42490 -0.41188 -0.40776 -0.39739 -0.38163 -0.37273 -0.35829 -0.34776 -0.33990 -0.32568 -0.30988 -0.30021 -0.29620 -0.29184 -0.28872 -0.28118 -0.25610 -0.24073 -0.22281 -0.19429 -0.06903 -0.05744 0.01865 0.03010 0.05131 0.05966 0.10079 0.10171 0.10830 0.12049 0.12103 0.12930 0.13732 0.14772 0.15557 0.16557 0.16963 0.17190 0.19006 0.19904 0.20146 0.20966 0.22157 0.23208 0.24536 0.26329 0.27717 0.28059 0.30671 0.31364 0.31937 0.33767 0.34794 0.36541 0.37178 0.38326 0.39009 0.40308 0.41926 0.43257 0.44041 0.44748 0.46491 0.47259 0.47956 0.48779 0.50940 0.52371 0.57974 0.58287 0.59136 0.59861 0.64726 0.65308 0.65799 0.66012 0.70164 0.73450 0.76011 0.76968 0.77818 0.80225 0.80960 0.81700 0.83797 0.85910 0.87065 0.88953 0.90780 0.93783 0.95274 0.97879 0.98378 0.99722 1.00364 1.02532 1.03417 1.07592 1.10027 1.12756 1.15470 1.18882 1.22499 1.28284 1.30592 1.39724 1.47379 1.59558 1.60525 1.66838 1.68903 1.69857 22.35611 22.42441 22.53786 22.56963 22.60713 22.65174 22.68286 31.46892 41.43921 41.44953 41.49767 41.52136 41.52429 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 O O O O O N C C C C C C C H H H H H H H H H H H H H -0.459662 -0.413150 -0.399729 -0.233204 -0.247092 -0.573633 -0.364513 -0.412699 -0.383310 -0.177649 -0.145856 0.136873 0.133902 0.247482 0.212802 0.204973 0.227812 0.219923 0.229864 0.249336 0.256728 0.282197 0.280357 0.362174 0.378568 0.387507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O N C C C C C C C -0.097488 -0.034582 -0.012222 -0.233204 -0.247092 -0.011079 0.095771 0.020086 0.066477 0.071686 0.110872 0.136873 0.133902 0.00000 -3.08239890e-01 5.13346372e-01 -2.67216565e-01 1.09721246e+02 4.75388657e+00 9.79608495e+01 5.11275842e+00 -2.12540949e+00 8.78072458e+01 -5.4253 -3.3409 -0.0006 -0.0005 0.0004 6.4438 24.1963 32.6662 41.8576 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0321 32.4131 41.8526 50.3182 82.3779 92.5762 119.2284 140.8114 211.6819 226.5238 257.1360 288.7061 300.6713 303.4450 354.9287 369.4556 436.8324 491.9150 498.9744 574.9811 596.6510 606.0622 630.1983 688.3524 702.3637 726.6702 746.6131 801.3327 832.5249 854.6783 923.1946 959.6057 999.7450 1034.0930 1034.4980 1062.7767 1072.7488 1085.8885 1138.4626 1147.8663 1207.4950 1218.6631 1239.6505 1245.4339 1282.4355 1286.7450 1288.6435 1300.4716 1304.7200 1339.3767 1361.4326 1364.5197 1391.2992 1448.5355 1458.9329 1481.5564 1640.4924 1652.1385 1653.6407 2972.1495 2982.2634 2991.5968 3008.5809 3025.4431 3036.1833 3048.8376 3066.5510 3443.7661 3480.5368 3499.2481 3514.3259 3566.6159 6.6039 6.6701 6.2246 9.3107 4.1884 5.1364 2.2201 3.9521 1.2363 3.1491 3.4964 3.5409 3.1262 2.4941 1.4726 3.2198 4.3057 2.9748 2.9646 2.6374 1.7521 2.1690 1.6126 1.7678 3.4203 4.1614 1.1643 3.2320 1.7348 3.8997 2.9316 2.4574 2.9423 1.6705 2.5887 2.5622 2.1821 2.7874 2.4983 1.4327 1.2934 1.3849 1.3968 1.4321 1.5866 1.6891 1.2879 1.1717 1.3521 1.3353 1.5052 1.3954 1.6350 1.1021 1.0757 1.0923 8.7938 1.3767 3.2654 1.0612 1.0596 1.0621 1.0803 1.0947 1.0911 1.1000 1.1042 1.0454 1.0653 1.0641 1.0642 1.0964 0.0022 0.0041 0.0064 0.0139 0.0167 0.0259 0.0186 0.0462 0.0326 0.0952 0.1362 0.1739 0.1665 0.1353 0.1093 0.2589 0.4841 0.4241 0.4349 0.5137 0.3675 0.4694 0.3773 0.4935 0.9941 1.2947 0.3824 1.2228 0.7084 1.6784 1.4721 1.3332 1.7327 1.0525 1.6323 1.7051 1.4795 1.9365 1.9078 1.1122 1.1111 1.2118 1.2647 1.3088 1.5374 1.6478 1.2601 1.1675 1.3561 1.4114 1.6437 1.5308 1.8647 1.3625 1.3490 1.4126 13.9436 2.2141 5.2610 5.5230 5.5525 5.6003 5.7611 5.9036 5.9262 6.0241 6.1180 7.3048 7.6038 7.6765 7.7438 8.2175 1.7905 2.0002 0.2341 1.9642 2.7978 1.3782 0.2572 2.3142 33.6796 9.0944 9.3414 8.6769 8.3034 76.1731 83.8308 15.5075 17.8093 9.1465 13.9308 55.8410 84.5712 64.9384 106.5838 236.3824 44.8381 25.0509 17.7911 10.9116 8.3314 18.4859 7.1244 3.3043 83.7788 16.5719 357.6181 94.7138 34.7525 5.1453 19.7803 3.5777 17.5741 11.8995 15.1552 2.8990 15.1314 84.5614 6.4652 0.1909 6.0368 2.1075 6.6907 4.3903 7.5463 5.2988 5.7867 8.1893 208.7542 8.2687 260.5572 7.6903 9.0527 31.4850 42.9173 5.1347 6.5772 6.7324 60.7371 1.2841 32.0166 12.5476 31.0568 4.3606 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.07 -0.17 0.00 0.06 0.35 -0.01 0.09 0.18 0.02 -0.18 -0.15 0.00 -0.15 0.10 -0.02 0.09 -0.22 0.01 0.05 -0.05 0.00 0.00 -0.02 0.00 0.09 -0.07 0.01 0.07 -0.05 0.00 0.03 -0.07 0.01 -0.03 0.04 0.00 -0.02 0.08 -0.02 0.07 -0.07 0.05 0.06 -0.05 -0.03 -0.08 -0.06 0.01 -0.02 0.07 0.02 0.14 -0.04 -0.01 0.11 -0.12 0.07 0.19 0.00 0.01 0.12 -0.09 -0.02 0.18 -0.26 -0.05 -0.02 -0.28 0.02 -0.17 -0.13 0.00 -0.02 0.40 -0.01 0.04 0.28 -0.17 -0.01 0.05 0.19 -0.16 -0.07 0.28 -0.10 -0.02 -0.19 -0.09 0.20 0.03 -0.05 0.02 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