Gaussian 09 GINC-KIMIK2025 CBGUSER 000223136 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.0838 0 1 AuxInfo=1/0/N:11,10,5,7,6,4,8,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s3s4;s1;s10;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26600.inp" -scrdir="/scratch/" chk=000223136.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 000223136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 9 10 8 9 5 6 9 12 7 13 14 8 15 16 8 17 18 11 19 20 21 22 23 1.3751 1.4643 1.2041 1.2073 1.5511 1.5346 1.5202 1.1174 1.5307 1.1056 1.1053 1.5171 1.1141 1.1054 1.5168 1.1054 1.108 1.5138 1.1053 1.1045 1.0966 1.1008 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 9 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 8 8 17 2 2 6 1 1 3 1 1 1 11 11 19 10 10 10 21 21 22 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 6 9 12 9 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 6 7 7 3 4 4 11 19 20 19 20 20 21 22 23 22 23 23 118.1889 107.1519 110.8416 109.7732 110.634 110.8064 107.656 107.2362 109.7193 111.5094 110.8278 111.8475 105.7345 106.9335 112.3191 112.2343 109.8075 110.5753 105.0122 106.5733 112.5521 112.0652 110.901 109.5178 105.2766 124.9249 125.1647 109.9096 122.2283 108.5265 129.2435 109.8786 100.718 108.4702 113.3365 112.6706 111.0208 111.4521 111.1868 111.6744 107.3397 107.7342 107.229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 6 6 6 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 6 6 12 12 4 4 4 13 13 13 14 14 14 4 4 15 15 16 16 5 5 17 17 18 18 1 1 1 19 19 19 20 20 20 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 4 11 19 20 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 3 1 3 1 3 8 17 18 8 17 18 8 17 18 2 7 2 7 2 7 2 6 2 6 2 6 21 22 23 21 22 23 21 22 23 0.9812 -178.5826 77.2518 -162.9368 -46.3133 14.2484 -106.1939 137.0049 -106.5563 133.0013 16.2001 134.6453 14.2029 -102.5982 -8.1645 -128.688 113.2576 112.7718 -7.7517 -125.8061 -127.9015 111.575 -6.4794 -64.9002 115.5763 176.3794 -3.1441 55.1693 -124.3542 -14.7169 -136.4948 105.0692 105.0187 -16.7592 -135.1951 -137.2637 100.9584 -17.4775 178.7041 -0.9967 -59.1824 121.1168 56.239 -123.4618 -169.8479 9.852 -47.0291 132.6708 68.7305 -111.5695 171.5778 -68.7035 51.0243 59.7777 179.4965 -60.7758 -67.3495 52.3692 172.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3868 LenP2D= 13572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.90D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00144 0.00334 0.00541 0.00638 0.01533 0.01908 0.02373 0.03912 0.04325 0.04613 0.04779 0.04904 0.05134 0.05424 0.05510 0.05621 0.05729 0.05782 0.05884 0.06216 0.06742 0.07085 0.08230 0.08617 0.09699 0.10340 0.11751 0.12138 0.13801 0.15691 0.16076 0.16357 0.18993 0.21634 0.21954 0.22838 0.23708 0.25256 0.26095 0.27090 0.27878 0.29452 0.30036 0.30496 0.30985 0.31141 0.32077 0.32191 0.32826 0.33034 0.33053 0.33100 0.33117 0.33175 0.33282 0.33692 0.34035 0.34080 0.37395 0.49685 0.78957 1.00632 RFO step: Lambda=-8.02950052D-09. 1 2 0.00024948 0.00000004 0.00000014 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 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 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 2.63800 2.83242 2.36535 2.37131 2.97975 2.92581 2.87831 2.08146 2.91944 2.08956 2.08384 2.91177 2.08394 2.09251 2.90408 2.08355 2.09299 2.89305 2.08173 2.08668 2.08971 2.08382 2.08563 2.03451 1.81123 1.91065 1.92899 1.94509 1.97905 1.88778 1.82569 1.88983 1.95827 1.92608 1.98445 1.87799 1.84982 1.99468 1.93425 1.91745 1.89025 1.87540 1.82652 2.00350 1.94212 1.93791 1.87337 1.87692 2.18416 2.19872 1.90023 2.15377 1.93151 2.19729 1.93160 1.80634 1.89324 1.95815 1.94281 1.92627 1.91403 1.93331 1.93651 1.88715 1.88836 1.90325 0.00819 3.11398 1.48588 -2.69626 -0.65023 0.61178 -1.44225 2.77090 -1.46649 2.76267 0.69263 2.73911 0.68508 -1.38495 -0.44058 -2.55474 1.60651 1.61391 -0.50025 -2.62218 -2.53422 1.63480 -0.48713 -1.63770 1.46699 2.65197 -0.52653 0.46518 -2.71331 -0.54160 -2.67032 1.47626 1.48746 -0.64126 -2.77786 -2.68380 1.47067 -0.66593 -3.04244 0.11173 -0.87918 2.27499 1.16441 -1.96461 -2.85775 0.27114 -0.68663 2.44226 1.36024 -1.79406 3.06014 -1.14143 0.97504 1.05224 3.13385 -1.03286 -1.11615 0.96546 3.08193 0.00004 -0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 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 0.00000 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 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00004 -0.00004 -0.00005 0.00016 0.00019 0.00019 0.00021 0.00023 0.00023 0.00018 0.00021 0.00021 -0.00020 -0.00021 -0.00022 -0.00024 -0.00024 -0.00026 -0.00022 -0.00023 -0.00024 -0.00012 -0.00012 -0.00007 -0.00006 -0.00009 -0.00009 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 -0.00005 0.00013 0.00018 0.00015 0.00019 0.00015 0.00020 -0.00003 -0.00008 -0.00003 -0.00008 -0.00002 -0.00007 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00009 -0.00004 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00005 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00010 -0.00004 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00006 0.00015 0.00018 0.00018 -0.00005 -0.00007 -0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00006 -0.00012 -0.00010 -0.00015 -0.00027 -0.00021 -0.00026 -0.00020 -0.00017 -0.00012 0.00007 0.00003 0.00008 0.00010 0.00006 0.00011 0.00008 0.00003 0.00008 0.00013 0.00005 0.00014 0.00006 0.00017 0.00009 -0.00016 -0.00008 -0.00013 -0.00005 -0.00016 -0.00008 -0.00004 -0.00003 -0.00003 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 0.00009 -0.00005 0.00003 -0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00012 -0.00006 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00004 -0.00005 0.00004 -0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00009 0.00011 0.00013 0.00013 0.00011 0.00012 0.00016 0.00021 0.00021 0.00025 0.00017 0.00017 0.00022 -0.00020 -0.00019 -0.00025 -0.00027 -0.00025 -0.00031 -0.00034 -0.00033 -0.00039 -0.00040 -0.00033 -0.00033 -0.00026 -0.00027 -0.00021 0.00003 -0.00002 0.00003 0.00002 -0.00002 0.00003 0.00002 -0.00003 0.00003 0.00027 0.00023 0.00028 0.00025 0.00032 0.00029 -0.00019 -0.00015 -0.00016 -0.00012 -0.00019 -0.00015 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 2.63809 2.83238 2.36537 2.37127 2.97977 2.92582 2.87829 2.08143 2.91942 2.08958 2.08384 2.91179 2.08394 2.09249 2.90405 2.08356 2.09300 2.89308 2.08173 2.08669 2.08970 2.08383 2.08563 2.03448 1.81121 1.91063 1.92912 1.94503 1.97905 1.88776 1.82567 1.88983 1.95826 1.92609 1.98450 1.87795 1.84978 1.99472 1.93423 1.91745 1.89025 1.87543 1.82654 2.00351 1.94210 1.93794 1.87337 1.87689 2.18414 2.19873 1.90024 2.15377 1.93152 2.19728 1.93160 1.80634 1.89325 1.95817 1.94278 1.92626 1.91401 1.93332 1.93651 1.88716 1.88836 1.90325 0.00823 3.11407 1.48598 -2.69612 -0.65009 0.61189 -1.44213 2.77107 -1.46628 2.76287 0.69289 2.73928 0.68525 -1.38473 -0.44079 -2.55493 1.60626 1.61365 -0.50050 -2.62250 -2.53456 1.63448 -0.48752 -1.63810 1.46666 2.65164 -0.52679 0.46492 -2.71351 -0.54157 -2.67033 1.47630 1.48748 -0.64128 -2.77784 -2.68378 1.47064 -0.66591 -3.04217 0.11196 -0.87889 2.27524 1.16473 -1.96433 -2.85794 0.27098 -0.68679 2.44213 1.36005 -1.79421 3.06009 -1.14149 0.97500 1.05217 3.13378 -1.03292 -1.11621 0.96540 3.08188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.001065 0.000249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.275635e-09 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 9 10 8 9 5 6 9 12 7 13 14 8 15 16 8 17 18 11 19 20 21 22 23 1.396 1.4989 1.2517 1.2548 1.5768 1.5483 1.5231 1.1015 1.5449 1.1057 1.1027 1.5408 1.1028 1.1073 1.5368 1.1026 1.1076 1.5309 1.1016 1.1042 1.1058 1.1027 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 5 6 6 9 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 8 8 17 2 2 6 1 1 3 1 1 1 11 11 19 10 10 10 21 21 22 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 6 9 12 9 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 6 7 7 3 4 4 11 19 20 19 20 20 21 22 23 22 23 23 116.5689 103.7757 109.4719 110.5231 111.4457 113.3912 108.1618 104.6046 108.2793 112.2004 110.3563 113.7004 107.6009 105.987 114.2867 110.8244 109.862 108.3035 107.4523 104.6521 114.7923 111.2751 111.0343 107.3362 107.5398 125.1432 125.9774 108.8751 123.4017 110.6673 125.8956 110.6726 103.4954 108.4746 112.1937 111.3145 110.3671 109.666 110.7706 110.9536 108.1258 108.1949 109.0479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 6 6 6 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 6 6 12 12 4 4 4 13 13 13 14 14 14 4 4 15 15 16 16 5 5 17 17 18 18 1 1 1 19 19 19 20 20 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 9 9 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 3 4 11 19 20 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 3 1 3 1 3 8 17 18 8 17 18 8 17 18 2 7 2 7 2 7 2 6 2 6 2 6 21 22 23 21 22 23 21 22 0.4695 178.418 85.1344 -154.4842 -37.2553 35.0524 -82.6348 158.7611 -84.0237 158.2891 39.685 156.9395 39.2523 -79.3518 -25.2435 -146.3761 92.046 92.4704 -28.6622 -150.2401 -145.2 93.6674 -27.9105 -93.8334 84.0524 151.9465 -30.1677 26.6531 -155.4611 -31.0314 -152.9978 84.5837 85.225 -36.7414 -159.1599 -153.7704 84.2632 -38.1552 -174.3189 6.4016 -50.3731 130.3474 66.7156 -112.564 -163.737 15.535 -39.341 139.931 77.9358 -102.7922 175.3333 -65.3993 55.8659 60.289 179.5564 -59.1784 -63.9508 55.3166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 AuxInfo=1/0/N:11,10,5,7,6,4,8,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s3s4;s1;s10;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.725048 0.000000 2.262572 4.705314 0.000000 2.351657 3.614983 2.467897 0.000000 2.914205 3.601426 3.491024 1.551053 0.000000 3.706685 2.417219 2.869513 1.534579 2.482857 0.000000 4.171620 2.419549 4.038760 2.481078 1.530684 2.483865 0.000000 4.565734 1.204070 3.803260 2.452082 2.443002 1.517100 1.516817 0.000000 1.375122 4.559591 1.207291 1.520165 2.528725 2.511969 3.437841 3.469803 0.000000 1.464311 6.913983 2.724095 3.736919 4.277975 4.943051 5.424102 5.808508 2.436708 0.000000 2.437869 7.617563 3.146818 4.390251 5.304461 5.426863 6.458887 6.561753 3.105443 1.513785 0.000000 2.553350 4.370094 3.163993 1.117415 2.197052 2.195850 3.328734 3.269991 2.142412 3.946795 4.364658 0.000000 3.476291 4.154780 4.423221 2.187557 1.105622 3.119795 2.183774 3.084300 3.345823 4.880248 5.843029 2.316633 0.000000 2.537394 4.444291 3.490349 2.210148 1.105339 3.349060 2.196367 3.316058 2.550662 3.708580 4.952161 2.843263 1.762665 0.000000 3.881533 2.773080 2.385865 2.212424 3.316804 1.114136 3.239064 2.165274 2.529316 4.877201 5.207063 2.913637 4.105448 3.980822 0.000000 4.398609 2.764691 3.704038 2.204644 3.201608 1.105356 3.255596 2.168429 3.311619 5.665117 5.953750 2.352759 3.533079 4.177944 1.760992 0.000000 5.069065 2.726499 5.131057 3.355482 2.205201 3.315466 1.105444 2.172353 4.459546 6.359244 7.427086 4.004523 2.366806 2.844459 4.173593 3.857120 0.000000 4.372477 2.823573 4.058675 3.135493 2.201131 3.161983 1.108024 2.156726 3.668895 5.420772 6.575983 4.122658 3.017266 2.378798 3.630447 4.090332 1.759310 0.000000 1.991989 7.583322 3.735268 4.322213 4.572001 5.681055 5.826137 6.434162 3.247338 1.105345 2.199770 4.427752 5.008886 3.839982 5.767605 6.387680 6.650090 5.817258 0.000000 2.094996 6.787072 2.530440 4.047396 4.485345 5.061141 5.384975 5.764043 2.623523 1.104533 2.190992 4.518985 5.264863 3.843124 4.845534 5.919103 6.371462 5.169700 1.821445 0.000000 3.397088 8.619746 4.030410 5.458560 6.296926 6.480916 7.434168 7.580035 4.121511 2.169892 1.096642 5.453279 6.841921 5.843032 6.198511 7.029351 8.407019 7.463579 2.562077 2.599537 0.000000 2.780111 7.189916 2.637294 4.256581 5.384035 5.015038 6.368097 6.230041 2.936138 2.169765 1.100825 4.319596 6.028159 5.192311 4.603624 5.507739 7.395024 6.487161 3.112412 2.505609 1.770317 0.000000 2.647934 7.842986 3.721191 4.417727 5.384543 5.525501 6.668698 6.755518 3.414875 2.173229 1.097402 4.113308 5.735855 5.143151 5.449225 5.882075 7.562486 6.951066 2.571894 3.104183 1.772022 1.769670 0.000000 2.9304285 0.5503956 0.5056011 -9.96031 -9.92816 -9.91000 -9.90423 -9.90223 -9.89410 -1.03445 -0.98109 -0.95241 -0.78026 -0.71337 -0.67589 -0.64620 -0.59947 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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 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 -18.80309 -18.76792 -18.75422 -10.02949 -9.98579 -9.96031 -9.92816 -9.91000 -9.90423 -9.90223 -9.89410 -1.03445 -0.98109 -0.95241 -0.78026 -0.71337 -0.67589 -0.64620 -0.59947 -0.55068 -0.49908 -0.48777 -0.47366 -0.43649 -0.42586 -0.41724 -0.40519 -0.39474 -0.38313 -0.37640 -0.36867 -0.35260 -0.34669 -0.32890 -0.32351 -0.32125 -0.30584 -0.30069 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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 H 1S 2S 13 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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 1.13234 0.85933 0.94705 0.88304 1.02251 1.20259 1.21951 0.18623 0.38171 0.42396 1.13245 0.85922 0.97650 0.82732 1.11168 1.05006 1.24679 0.24059 0.30775 0.39900 1.13244 0.85923 0.97312 0.83125 1.26775 1.08850 1.05971 0.41674 0.19889 0.37404 1.17427 0.81406 0.72291 0.60644 0.86677 0.89092 0.88760 0.05019 0.09065 0.09449 1.17427 0.81425 0.72420 0.62920 0.88086 0.90676 0.88126 0.11862 0.17947 0.15111 1.17421 0.81417 0.72357 0.65001 0.87347 0.92258 0.90866 0.10606 0.19359 0.19055 1.17423 0.81421 0.72720 0.62162 0.89779 0.89783 0.90387 0.14722 0.17796 0.15816 1.17466 0.81388 0.80177 0.32154 0.85870 0.75038 0.85719 0.06984 0.11734 0.11055 1.17458 0.81389 0.80767 0.22849 0.86492 0.86134 0.74331 0.04862 0.08848 0.16516 1.17442 0.81420 0.75275 0.59034 0.72418 0.95331 0.91089 0.05267 0.17180 0.11722 1.17419 0.81439 0.72788 0.66926 0.91118 0.93799 0.88708 0.18536 0.22368 0.15098 0.50788 0.22116 0.51528 0.25007 0.51251 0.24100 0.49691 0.21823 0.50661 0.23697 0.50720 0.23212 0.50534 0.24204 0.51525 0.26453 0.51183 0.26204 0.51049 0.26597 0.50875 0.23372 0.51064 0.26087 -3.3859 -3.0550 0.6471 4.6061 -70.9453 -69.4855 -60.9608 -5.9051 0.7978 1.3502 -3.8147 -2.3550 6.1697 -5.9051 0.7978 1.3502 -74.1468 7.2341 10.8224 13.1809 -20.0374 20.0937 9.4211 3.9597 4.2202 1.9039 -2400.2422 -326.4834 -266.8546 -97.9412 36.3560 -4.3918 51.1003 14.8916 53.8705 -455.0369 -415.9476 -97.1507 22.7347 9.7592 0.1461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,10,5,7,6,4,8,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s3s4;s1;s10;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.741398 0.000000 2.334958 4.203824 0.000000 2.401990 3.676800 2.477057 0.000000 3.261083 3.641121 3.268577 1.576813 0.000000 3.710948 2.482190 2.925298 1.548275 2.458896 0.000000 4.257969 2.487659 3.335795 2.470127 1.544901 2.503584 0.000000 4.582513 1.251689 3.324138 2.466870 2.439154 1.540842 1.536772 0.000000 1.395968 4.392243 1.254845 1.523137 2.531300 2.538018 3.157719 3.283827 0.000000 1.498853 6.786390 2.772703 3.798432 4.558605 4.955772 5.354342 5.714881 2.463126 0.000000 2.492083 7.333354 3.332432 4.533319 5.629669 5.406662 6.342119 6.373078 3.225282 1.530938 0.000000 2.433825 4.554947 3.291758 1.101459 2.217507 2.228104 3.416316 3.388679 2.139865 3.918105 4.549691 0.000000 4.014099 3.988948 4.296764 2.191519 1.105750 2.865923 2.190404 2.898802 3.446399 5.405891 6.441321 2.413338 0.000000 3.025418 4.580003 3.416852 2.239717 1.102723 3.427155 2.229855 3.401902 2.665330 4.155291 5.434713 2.716599 1.782161 0.000000 3.856808 2.778093 2.720683 2.240041 3.401628 1.102775 3.311206 2.178287 2.658296 4.888862 5.054320 2.848115 3.933377 4.252659 0.000000 4.429932 2.847714 3.986098 2.200512 2.983297 1.107309 3.175637 2.161477 3.445661 5.771075 6.150640 2.429949 2.983744 4.022851 1.781769 0.000000 5.258018 2.755008 4.410788 3.440204 2.242970 3.375039 1.102568 2.189442 4.234499 6.356606 7.410497 4.268067 2.476825 2.797187 4.236673 3.824304 0.000000 4.175962 2.909846 2.898539 2.931246 2.203436 3.085549 1.107564 2.145397 3.067651 5.006737 6.029511 3.972720 3.094406 2.481535 3.626360 3.969679 1.782806 0.000000 2.056875 7.628605 3.765198 4.425761 4.993752 5.746701 5.960758 6.495261 3.284229 1.101603 2.198045 4.379632 5.734559 4.405656 5.808428 6.486111 6.886325 5.655075 0.000000 2.124806 6.559685 2.459654 4.040102 4.584866 5.080295 5.108799 5.567794 2.586617 1.104224 2.189071 4.429149 5.558866 4.129122 4.993927 6.026235 6.078628 4.549975 1.810952 0.000000 3.446385 8.257060 4.143134 5.578627 6.582977 6.448999 7.239223 7.332397 4.202482 2.169357 1.105829 5.628380 7.431533 6.290991 6.058741 7.229886 8.292128 6.816612 2.539805 2.551919 0.000000 2.798897 6.714297 2.858468 4.352590 5.568306 4.931390 6.064591 5.878381 3.042142 2.181077 1.102712 4.523812 6.426040 5.554109 4.392938 5.712678 7.159902 5.731314 3.110211 2.512407 1.788173 0.000000 2.726285 7.722620 4.010445 4.674997 5.884348 5.569310 6.771948 6.725867 3.622717 2.184109 1.103668 4.433958 6.551028 5.748342 5.249473 6.145452 7.833378 6.623191 2.551303 3.106793 1.789727 1.796784 0.000000 2.6093262 0.5616891 0.5270612 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3885 LenP2D= 13580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.83D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.762722981372 -536.853873826856 -0.091150845484 -536.938202039918 -0.084328213062 -536.439194948414 0.499007091504 -536.994558279711 -0.555363331297 -537.036275042905 -0.041716763194 -537.041848312101 -0.005573269196 -537.042066940583 -0.000218628482 -537.042083305634 -0.000016365051 -537.042085060590 -0.000001754956 -537.042085393046 -0.000000332455 -537.042085604154 -0.000000211109 -537.042085569796 0.000000034358 -537.042085616398 -0.000000046602 -537.042085619645 -0.000000003247 -537.042085619701 -0.000000000056 -537.042085619731 -0.000000000030 -537.042085619731 0.000000000000 -537.042085620 18 5.351359382268e+02 -2.509575623398e+03 8.104237807376e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33213001e+00 -1.20194504e+00 2.54581751e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003838337 -0.020099005 0.000818701 0.067401432 0.039477725 -0.010433758 -0.002585776 0.070670169 -0.001974103 -0.004309337 0.003332509 -0.014805391 -0.001667215 -0.014662961 0.010902026 -0.007005770 0.004430015 -0.011013498 0.001130727 -0.006798624 0.012734020 -0.048833893 -0.029409341 0.006691837 0.006995511 -0.057670449 -0.003442713 -0.003041801 -0.005303435 0.008905079 -0.004962097 0.006641433 -0.007746530 -0.000639914 0.005701160 0.007343422 0.000554824 0.001220036 -0.000504532 0.000034495 -0.000665996 -0.002626350 0.001135696 -0.003946720 0.002687740 0.002838585 -0.000719477 0.000879498 0.001335336 0.002069988 -0.001355428 0.000110530 0.002164189 -0.001686323 -0.005187489 0.005568043 0.000976125 -0.003161117 0.000746762 0.000447092 -0.005050943 0.000893427 0.003086616 0.001321050 0.001791474 0.000801735 -0.000251169 -0.005430925 -0.000685265 0.070670169 0.016953658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -537.055348614017 -537.055370385547 -0.000021771530 -537.055370214811 0.000000170736 -537.055370479479 -0.000000264668 -537.055370510508 -0.000000031029 -537.055370520774 -0.000000010266 -537.055370521004 -0.000000000230 -537.055370521018 -0.000000000014 -537.055370521022 -0.000000000004 -537.055370521 9 5.345153927042e+02 -2.501748145051e+03 8.069205539011e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -18.811834 -18.767043 -18.756215 -10.033378 -9.990438 -9.962491 -9.933710 -9.919475 -9.912269 -9.907676 -9.899315 -1.012296 -0.952957 -0.935569 -0.779536 -0.709734 -0.672907 -0.645228 -0.597056 -0.553431 -0.497513 -0.485323 -0.469687 -0.435060 -0.425549 -0.415836 -0.402722 -0.393394 -0.383708 -0.362782 -0.360561 -0.349409 -0.344406 -0.334717 -0.324881 -0.320708 -0.314214 -0.297541 -0.297273 -0.263264 -0.233257 -0.198388 -0.065641 -0.053022 0.044121 0.074504 0.092677 0.094254 0.096812 0.105247 0.119104 0.126197 0.131929 0.150074 0.156452 0.157461 0.162346 0.174166 0.181241 0.189175 0.194390 0.199405 0.208328 0.215008 0.231543 0.237903 0.253798 0.261088 0.272375 0.275038 0.278465 0.298251 0.314261 0.328427 0.352316 0.363369 0.372908 0.382764 0.389637 0.402438 0.411351 0.415744 0.435604 0.451863 0.464170 0.491233 0.506804 0.525142 0.541167 0.546224 0.572075 0.619151 0.698840 0.734693 0.762660 0.780895 0.807294 0.827613 0.853809 0.870512 0.878728 0.889604 0.911868 0.914360 0.950961 0.994669 1.002264 1.019880 1.066979 1.077156 1.083468 1.095620 1.112422 1.143345 1.167559 1.204956 1.250942 1.296142 1.366224 1.394786 1.662941 1.690082 1.749783 22.362974 22.442079 22.481867 22.571332 22.604064 22.607534 22.647107 22.654640 41.508600 41.536466 41.556328 29.115664 29.116944 29.116841 15.956727 15.957367 15.959677 15.957051 15.957976 15.955419 15.955773 15.956863 2.482598 2.660546 2.812133 1.418792 1.537326 1.461715 1.577505 1.596249 1.442242 1.686563 1.313900 1.146514 1.401528 1.502022 1.497432 1.836328 1.277208 1.384979 1.461505 1.334652 1.283640 1.854304 1.508386 1.326791 1.252714 1.508227 1.872021 1.813814 2.335715 2.381936 2.282107 1.985820 2.271244 2.143536 1.284941 1.190642 1.213920 1.082621 1.236330 1.391235 1.383052 1.292221 0.950500 1.151943 1.333059 1.433240 1.154354 1.232842 1.316257 1.426740 1.590842 1.845962 1.457063 1.641826 1.707965 1.513632 1.307724 1.393790 1.479531 1.387872 1.589189 1.588456 1.617377 1.762251 1.407189 2.207507 2.064439 2.347399 2.239449 2.481115 2.542029 2.041794 2.096307 2.108478 2.094434 2.158589 2.474521 2.806049 1.828213 1.929141 2.205571 2.580940 2.299285 2.667376 2.588352 2.741771 2.620221 2.863388 2.785848 2.776968 2.803791 2.940788 2.853841 2.879316 3.087907 2.850404 3.068436 2.691180 2.606106 2.590241 2.671872 2.694962 2.724658 2.859921 2.778468 2.770305 2.755697 2.899008 2.922868 5.064011 5.092869 5.359337 57.414421 57.406436 57.406452 57.403486 57.404244 57.387317 57.375319 57.380051 105.848929 105.843823 105.840537 5.345153927042D+02 PT2951.300S Sun Dec 3 22:02:29 2017 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 O O O C C C C C C C C H H H H H H H H H H H H -0.258274 -0.151358 -0.201665 -0.198293 -0.459991 -0.556869 -0.520090 0.124161 0.203527 -0.261779 -0.681983 0.270968 0.234650 0.246493 0.284861 0.256422 0.260684 0.252612 0.220227 0.226133 0.223545 0.257524 0.228495 0.00000 -9.96249 -9.93371 -9.91947 -9.91227 -9.90768 -9.89932 -1.01230 -0.95296 -0.93557 -0.77954 -0.70973 -0.67291 -0.64523 -0.59706 -0.55343 -0.49751 -0.48532 -0.46969 -0.43506 -0.42555 -0.41584 -0.40272 -0.39339 -0.38371 -0.36278 -0.36056 -0.34941 -0.34441 -0.33472 -0.32488 -0.32071 -0.31421 -0.29754 -0.29727 -0.26326 -0.23326 -0.19839 -0.06564 -0.05302 0.04412 0.07450 0.09268 0.09425 0.09681 0.10525 0.11910 0.12620 0.13193 0.15007 0.15645 0.15746 0.16235 0.17417 0.18124 0.18917 0.19439 0.19941 0.20833 0.21501 0.23154 0.23790 0.25380 0.26109 0.27238 0.27504 0.27846 0.29825 0.31426 0.32843 0.35232 0.36337 0.37291 0.38276 0.38964 0.40244 0.41135 0.41574 0.43560 0.45186 0.46417 0.49123 0.50680 0.52514 0.54117 0.54622 0.57208 0.61915 0.69884 0.73469 0.76266 0.78090 0.80729 0.82761 0.85381 0.87051 0.87873 0.88960 0.91187 0.91436 0.95096 0.99467 1.00226 1.01988 1.06698 1.07716 1.08347 1.09562 1.11242 1.14335 1.16756 1.20496 1.25094 1.29614 1.36622 1.39479 1.66294 1.69008 1.74978 22.36297 22.44208 22.48187 22.57133 22.60406 22.60753 22.64711 22.65464 41.50860 41.53647 41.55633 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 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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 H 1S 2S 13 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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 1.13243 0.85924 0.95276 0.89913 0.99552 1.19367 1.22014 0.17778 0.39521 0.44144 1.13254 0.85913 0.98031 0.84989 1.06025 1.02201 1.28566 0.28392 0.28541 0.42658 1.13253 0.85915 0.97544 0.85482 1.28562 1.04757 1.04437 0.44711 0.23195 0.36149 1.17430 0.81408 0.72427 0.61725 0.86465 0.89191 0.87650 0.05460 0.10748 0.10406 1.17432 0.81423 0.72481 0.64397 0.87798 0.89126 0.87955 0.14150 0.13739 0.15783 1.17425 0.81417 0.72584 0.65466 0.87215 0.91355 0.89936 0.13774 0.16036 0.16739 1.17425 0.81422 0.72644 0.63834 0.91703 0.87510 0.89503 0.20144 0.13080 0.14154 1.17476 0.81390 0.80165 0.34747 0.78959 0.75206 0.87324 0.09343 0.10378 0.09839 1.17469 0.81389 0.80888 0.25711 0.83958 0.83338 0.75180 0.04233 0.07893 0.16393 1.17445 0.81420 0.75098 0.60756 0.74586 0.92979 0.89675 0.06895 0.15238 0.12619 1.17423 0.81441 0.72786 0.67501 0.90889 0.91564 0.89438 0.18817 0.19710 0.16658 0.51346 0.21767 0.51377 0.25508 0.51348 0.24512 0.50495 0.22849 0.50563 0.23931 0.50825 0.23615 0.50346 0.23192 0.51599 0.25880 0.51055 0.25523 0.50684 0.27408 0.50832 0.24001 0.50855 0.26408 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 O O O C C C C C C C C H H H H H H H H H H H H -0.267322 -0.185709 -0.240058 -0.229093 -0.442825 -0.519479 -0.514194 0.151720 0.235489 -0.267112 -0.662240 0.268873 0.231149 0.241403 0.266558 0.255062 0.255599 0.264616 0.225209 0.234220 0.219080 0.251680 0.227373 0.00000 -1.31339887e+00 -1.39877624e+00 4.90688768e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3383 -3.5553 0.1247 4.8786 -66.6902 -70.5656 -61.6652 -9.0400 0.1451 -0.4379 -0.3832 -4.2586 4.6418 -9.0400 0.1451 -0.4379 -57.4394 10.3083 6.5584 5.6481 -21.7152 18.3827 11.4692 3.9489 1.6299 6.0604 -2196.3619 -379.2937 -278.6943 -127.3409 25.8306 -42.5913 29.6972 20.8783 33.4845 -465.9044 -401.9484 -106.8749 17.1856 11.9562 -8.9538 0 -537.0553705 4.143E-9 1.584E-5 -0.2848659,-3.1661946,3.4510605,-6.7209921,0.1078656,-0.3255488 C01 [X(C8H12O3)] -1.3133989 -1.3987762 0.0490689 @ -0.000046302 -0.000026471 0.000007242 0.000015567 0.000028440 -0.000013455 -0.000001790 -0.000039447 -0.000015274 -0.000001208 -0.000009650 -0.000006350 0.000010573 0.000016994 0.000015831 -0.000002362 -0.000000805 -0.000025044 0.000002613 0.000005736 -0.000026231 -0.000025456 -0.000021518 0.000016316 0.000039330 0.000061956 0.000020064 0.000018915 -0.000017527 0.000001083 -0.000011219 0.000000157 0.000001375 -0.000004155 0.000012835 -0.000002550 0.000005813 -0.000000681 -0.000005322 0.000004944 -0.000003949 -0.000007967 -0.000006718 0.000007501 0.000000942 -0.000007791 0.000008887 0.000002541 0.000003978 0.000006578 -0.000002510 0.000001947 0.000001567 -0.000000471 0.000005344 -0.000008334 0.000008281 0.000001354 -0.000002097 0.000007114 0.000001637 -0.000011153 0.000009807 -0.000002841 -0.000002974 0.000006362 -0.000002171 -0.000006046 0.000008215 144.0838 AuxInfo=1/0/N:11,10,5,7,6,4,8,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s3s4;s1;s10;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000223136 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:11,10,5,7,6,4,8,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s3s4;s1;s10;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2859.inp" -scrdir="/scratch/" chk=000223136-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 000223136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000208 0.000055 0.098473 0.035939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.071857e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 623.2568248352 134 312 134 42 42 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 23 23 23 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 0 144.0838 AuxInfo=1/0/N:11,10,5,7,6,4,8,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s3s4;s1;s10;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.741398 0.000000 2.334958 4.203824 0.000000 2.401990 3.676800 2.477058 0.000000 3.261083 3.641120 3.268577 1.576814 0.000000 3.710948 2.482190 2.925298 1.548275 2.458896 0.000000 4.257969 2.487658 3.335795 2.470127 1.544901 2.503584 0.000000 4.582513 1.251688 3.324138 2.466870 2.439155 1.540841 1.536772 0.000000 1.395967 4.392243 1.254845 1.523138 2.531300 2.538018 3.157719 3.283827 0.000000 1.498853 6.786391 2.772704 3.798432 4.558605 4.955772 5.354343 5.714881 2.463126 0.000000 2.492083 7.333353 3.332431 4.533318 5.629669 5.406661 6.342118 6.373077 3.225281 1.530938 0.000000 2.433825 4.554947 3.291758 1.101459 2.217508 2.228104 3.416316 3.388679 2.139865 3.918105 4.549691 0.000000 4.014100 3.988948 4.296764 2.191519 1.105750 2.865923 2.190405 2.898802 3.446400 5.405891 6.441321 2.413338 0.000000 3.025417 4.580003 3.416853 2.239717 1.102723 3.427155 2.229856 3.401902 2.665331 4.155291 5.434712 2.716599 1.782161 0.000000 3.856808 2.778093 2.720684 2.240042 3.401629 1.102775 3.311206 2.178286 2.658296 4.888862 5.054319 2.848116 3.933377 4.252659 0.000000 4.429932 2.847714 3.986098 2.200513 2.983297 1.107310 3.175637 2.161476 3.445661 5.771075 6.150640 2.429949 2.983743 4.022851 1.781769 0.000000 5.258018 2.755007 4.410788 3.440204 2.242969 3.375039 1.102568 2.189442 4.234499 6.356607 7.410497 4.268067 2.476825 2.797188 4.236673 3.824303 0.000000 4.175962 2.909845 2.898539 2.931247 2.203437 3.085549 1.107565 2.145397 3.067652 5.006737 6.029511 3.972720 3.094406 2.481536 3.626360 3.969678 1.782806 0.000000 2.056875 7.628605 3.765198 4.425761 4.993752 5.746700 5.960759 6.495260 3.284229 1.101602 2.198045 4.379632 5.734559 4.405656 5.808428 6.486111 6.886325 5.655076 0.000000 2.124807 6.559685 2.459655 4.040102 4.584867 5.080296 5.108799 5.567794 2.586617 1.104224 2.189071 4.429149 5.558867 4.129122 4.993928 6.026236 6.078628 4.549976 1.810952 0.000000 3.446385 8.257059 4.143134 5.578626 6.582977 6.448998 7.239223 7.332396 4.202482 2.169357 1.105829 5.628380 7.431533 6.290991 6.058740 7.229886 8.292128 6.816613 2.539805 2.551918 0.000000 2.798897 6.714298 2.858468 4.352591 5.568307 4.931390 6.064592 5.878381 3.042142 2.181077 1.102712 4.523813 6.426041 5.554109 4.392939 5.712679 7.159903 5.731314 3.110211 2.512407 1.788172 0.000000 2.726285 7.722620 4.010444 4.674997 5.884348 5.569310 6.771948 6.725867 3.622716 2.184108 1.103668 4.433958 6.551028 5.748342 5.249473 6.145452 7.833378 6.623191 2.551303 3.106793 1.789727 1.796784 0.000000 C8H12O3 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 0 144.0838 AuxInfo=1/0/N:11,10,5,7,6,4,8,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s3s4;s1;s10;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.6093259 0.5616892 0.5270612 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= 4095 NPrTT= 20770 LenC2= 3885 LenP2D= 13580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.83D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.775018213172 -536.856129015430 -0.081110802258 -536.915681678427 -0.059552662997 -536.503853670880 0.411828007547 -537.026036299297 -0.522182628416 -537.052282859050 -0.026246559753 -537.055154028791 -0.002871169741 -537.055319479806 -0.000165451016 -537.055325314796 -0.000005834990 -537.055265367507 0.000059947290 -537.055265561114 -0.000000193608 -537.055265497180 0.000000063934 -537.055265590100 -0.000000092920 -537.055265595882 -0.000000005782 -537.055265596166 -0.000000000285 -537.055265596201 -0.000000000034 -537.055265596205 -0.000000000004 -537.055265596 17 5.345157505117e+02 -2.501748446870e+03 8.069206059273e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147492. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.37D-15 1.39D-09 XBig12= 1.10D+02 3.43D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.37D-15 1.39D-09 XBig12= 3.14D+01 1.80D+00. 69 vectors produced by pass 2 Test12= 5.37D-15 1.39D-09 XBig12= 8.07D-02 3.53D-02. 69 vectors produced by pass 3 Test12= 5.37D-15 1.39D-09 XBig12= 5.09D-05 8.55D-04. 38 vectors produced by pass 4 Test12= 5.37D-15 1.39D-09 XBig12= 3.11D-09 4.98D-06. 3 vectors produced by pass 5 Test12= 5.37D-15 1.39D-09 XBig12= 1.21D-13 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.193 -4.699 83.053 -2.289 0.498 76.952 164.398 -23.161 148.957 -8.908 17.352 135.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT743.800S Sun Dec 3 22:06:28 2017 -18.81183 -18.76705 -18.75621 -10.03338 -9.99043 -9.96249 -9.93369 -9.91946 -9.91227 -9.90767 -9.89931 -1.01230 -0.95296 -0.93557 -0.77951 -0.70973 -0.67291 -0.64523 -0.59706 -0.55343 -0.49751 -0.48531 -0.46969 -0.43505 -0.42555 -0.41583 -0.40272 -0.39340 -0.38371 -0.36278 -0.36056 -0.34941 -0.34441 -0.33472 -0.32489 -0.32071 -0.31422 -0.29754 -0.29727 -0.26327 -0.23326 -0.19839 -0.06565 -0.05303 0.04412 0.07450 0.09267 0.09425 0.09680 0.10526 0.11910 0.12620 0.13193 0.15008 0.15646 0.15746 0.16235 0.17417 0.18124 0.18917 0.19438 0.19941 0.20833 0.21500 0.23154 0.23790 0.25380 0.26108 0.27237 0.27503 0.27847 0.29825 0.31427 0.32841 0.35231 0.36336 0.37290 0.38275 0.38964 0.40244 0.41136 0.41573 0.43560 0.45184 0.46417 0.49123 0.50679 0.52516 0.54116 0.54621 0.57207 0.61916 0.69885 0.73469 0.76267 0.78090 0.80723 0.82761 0.85381 0.87053 0.87874 0.88964 0.91186 0.91437 0.95099 0.99465 1.00227 1.01989 1.06697 1.07716 1.08347 1.09562 1.11242 1.14334 1.16756 1.20497 1.25093 1.29615 1.36623 1.39480 1.66292 1.69006 1.74980 22.36298 22.44208 22.48187 22.57134 22.60407 22.60754 22.64712 22.65465 41.50860 41.53646 41.55632 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 O O O C C C C C C C C H H H H H H H H H H H H -0.267355 -0.185698 -0.240021 -0.228467 -0.442847 -0.519725 -0.514224 0.151706 0.235246 -0.267085 -0.662215 0.268795 0.231120 0.241345 0.266597 0.255080 0.255606 0.264632 0.225211 0.234200 0.219067 0.251667 0.227366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.267355 -0.185698 -0.240021 0.040327 0.029617 0.001952 0.006013 0.151706 0.235246 0.192326 0.035885 0.00000 -1.36577610e+00 1.22967795e+00 5.53546554e-01 1.13193168e+02 -4.69943281e+00 8.30528964e+01 -2.28931489e+00 4.98172136e-01 7.69520949e+01 -31.9366 -14.7261 -0.0003 0.0004 0.0007 2.8079 14.1650 46.5337 64.0343 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.4359 46.4966 64.0142 91.8416 138.6263 191.1815 226.5640 261.7132 300.8486 335.5202 428.0147 438.5900 456.3284 568.9756 593.6649 677.5616 709.9806 741.2506 787.0598 809.2859 824.2919 832.2990 905.9849 932.3973 964.8523 994.9975 1015.1901 1066.6727 1095.3894 1116.5873 1132.3638 1148.3658 1155.8775 1162.9617 1176.5001 1239.4846 1263.9420 1277.5878 1281.0667 1311.6811 1342.2730 1363.7981 1391.8368 1418.9940 1431.0292 1455.7285 1463.3213 1477.7879 1484.9613 1631.0262 1667.6374 2993.9752 3003.4741 3007.0672 3011.3283 3029.5846 3072.7212 3079.6038 3085.3298 3089.1011 3089.8154 3094.4894 3120.3935 4.6764 5.8769 3.1978 3.7987 2.7128 1.8885 1.7214 1.8277 3.3062 4.3172 2.7039 3.2555 3.2847 3.3972 3.3663 3.6516 3.0635 3.3014 2.4557 1.9785 2.1569 2.7022 2.1798 1.8628 1.9445 1.8053 2.7428 2.3750 2.2242 3.9876 1.4783 1.3503 1.7311 2.5624 1.4111 1.3043 1.4164 1.1239 1.4505 1.4722 1.3534 1.5590 1.2328 1.0870 1.0842 1.0964 1.0435 1.0874 1.0508 8.5785 12.1246 1.0361 1.0644 1.0641 1.0638 1.0596 1.0869 1.0986 1.0972 1.0975 1.1013 1.1032 1.1061 0.0004 0.0075 0.0077 0.0189 0.0307 0.0407 0.0521 0.0738 0.1763 0.2863 0.2919 0.3690 0.4030 0.6480 0.6990 0.9877 0.9098 1.0688 0.8963 0.7635 0.8634 1.1029 1.0541 0.9542 1.0665 1.0530 1.6655 1.5922 1.5724 2.9292 1.1168 1.0491 1.3627 2.0419 1.1508 1.1807 1.3332 1.0808 1.4025 1.4924 1.4366 1.7084 1.4071 1.2895 1.3081 1.3689 1.3165 1.3992 1.3652 13.4457 19.8664 5.4719 5.6572 5.6693 5.6835 5.7299 6.0465 6.1390 6.1537 6.1703 6.1949 6.2244 6.3452 0.1867 2.3443 2.0436 0.4536 6.7773 4.1500 2.1101 1.1888 10.9122 12.4384 4.0430 1.2521 4.0322 8.5957 0.6513 3.6828 6.2051 11.5872 4.8332 6.6614 6.7206 3.3837 5.2758 7.8489 10.4940 12.8535 41.3312 8.5589 63.6681 346.0590 25.5305 3.8564 27.3489 47.0189 5.1951 6.8492 7.1883 2.9262 10.5036 2.0935 28.4850 25.7951 22.9532 21.5662 22.8257 11.8915 14.7685 7.0000 12.9307 131.3762 210.5771 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