Gaussian 09 GINC-KIMIK2031 CBGUSER 000200645 EM64L-G09RevD.01 4-Nov-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 200.14859999999993 0 1 AuxInfo=1/0/N:4,5,6,16,11,12,9,13,14,8,10,15,7,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34O1OCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s3;s7;s8;s9;s10;s10;s11;s12;s2s13s14;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26690.inp" -scrdir="/scratch/" chk=000200645.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 000200645 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 16 7 15 16 4 5 6 7 17 18 19 20 21 22 23 24 25 8 9 26 10 27 11 12 13 28 14 29 15 30 15 31 32 33 34 1.2156 1.3736 1.449 1.5355 1.5346 1.5355 1.551 1.0947 1.0962 1.0965 1.093 1.0975 1.0975 1.0947 1.0962 1.0965 1.4837 1.3441 1.0872 1.4632 1.1024 1.4124 1.4069 1.3873 1.0918 1.3956 1.092 1.4119 1.0878 1.4016 1.0847 1.0983 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 15 4 4 4 5 5 6 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 3 7 7 9 8 8 10 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 2 2 13 2 2 2 32 32 33 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 5 6 7 6 7 7 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 8 8 9 26 26 10 27 27 11 12 12 13 28 28 14 29 29 15 30 30 15 31 31 13 14 14 32 33 34 33 34 34 118.0381 109.9356 111.0965 108.494 109.9374 108.8363 108.4857 112.3331 110.8516 111.416 107.2342 107.6066 107.1475 111.7702 111.2447 111.2417 108.1131 108.1136 106.1195 112.3335 110.8536 111.4154 107.235 107.6032 107.1483 121.1979 121.5727 117.2295 120.6454 116.6563 122.6982 125.6521 118.914 115.4339 122.0498 119.0639 118.8863 121.0262 119.5041 119.4697 121.2683 119.7248 119.007 118.7153 121.8502 119.4345 118.4536 119.9658 121.5806 112.6891 125.6606 121.6503 101.7007 110.3313 110.3297 110.9837 110.9841 112.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 16 16 15 15 15 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 1 1 3 3 7 7 26 26 8 8 27 27 9 9 12 12 9 9 11 11 10 10 28 28 10 10 29 29 11 11 30 30 12 12 31 31 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 13 14 32 33 34 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 8 1 8 1 8 9 26 9 26 10 27 10 27 11 12 11 12 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 2 14 2 14 2 13 2 13 -179.9814 0.0156 179.9877 62.165 -62.1898 178.0377 58.0888 -61.1394 56.1189 -63.8299 176.9418 -63.0505 177.0006 57.7724 -61.3492 59.611 177.692 61.2567 -177.7831 -59.7021 179.9492 -59.0906 58.9904 -56.1692 63.7823 -176.9876 -178.0869 -58.1354 61.0947 63.0052 -177.0433 -57.8132 -119.6448 60.3618 -0.0424 179.9642 119.5573 -60.4361 0.0076 -179.9725 -179.999 0.0209 -179.9919 -0.016 -0.013 179.9628 -0.8776 179.1382 179.1458 -0.8383 -179.9971 -0.0165 -0.013 179.9677 -179.9869 -0.0029 0.0284 -179.9876 -0.0079 179.9901 -179.9886 0.0095 -0.0222 179.982 179.9937 -0.0021 -179.9885 0.0144 0.0134 -179.9837 -179.9962 0.0005 -0.0004 179.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 7552 LenP2D= 24528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.08D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00297 0.00305 0.00485 0.01011 0.01044 0.01238 0.01742 0.01955 0.01964 0.02004 0.02031 0.02041 0.02050 0.02061 0.02088 0.02098 0.02112 0.02150 0.02848 0.03744 0.04543 0.05322 0.05347 0.05427 0.05498 0.05558 0.05624 0.05628 0.05796 0.10024 0.10615 0.14216 0.14990 0.15342 0.15865 0.15975 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16068 0.16083 0.16168 0.16620 0.17465 0.21352 0.21995 0.22349 0.22542 0.23075 0.24126 0.24933 0.25011 0.25620 0.27491 0.28554 0.28869 0.29174 0.31928 0.33437 0.33746 0.33887 0.33896 0.33947 0.34007 0.34069 0.34109 0.34120 0.34291 0.34390 0.34421 0.34460 0.34527 0.34598 0.34732 0.35052 0.35372 0.35741 0.37033 0.39974 0.41118 0.41854 0.44510 0.45073 0.45620 0.47965 0.54191 0.56473 0.80153 RFO step: Lambda=-3.08177699D-08. 1 2 0.00060088 0.00000026 0.00000050 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.40369 2.64117 2.77262 2.94419 2.92144 2.94450 2.93686 2.08816 2.09043 2.08857 2.09006 2.08572 2.08544 2.08812 2.09043 2.08854 2.81107 2.59344 2.07147 2.76440 2.08038 2.70323 2.68954 2.64480 2.06954 2.66320 2.07269 2.68783 2.06768 2.67949 2.06709 2.07764 2.09170 2.09167 2.05618 1.91142 1.91441 1.90787 1.91186 1.91521 1.90302 1.96221 1.91070 1.93687 1.88002 1.88557 1.88606 1.91982 1.93799 1.93773 1.89856 1.89922 1.86919 1.96052 1.91143 1.93640 1.88122 1.88526 1.88671 2.11325 2.11598 2.05395 2.11303 2.05729 2.11287 2.23228 2.01546 2.03544 2.15461 2.07713 2.05145 2.11648 2.09214 2.07457 2.12934 2.07423 2.07961 2.09505 2.12226 2.06587 2.07922 2.08824 2.11572 2.01019 2.17817 2.09483 1.83337 1.94064 1.94058 1.91604 1.91599 1.91569 -3.14097 0.00022 3.14077 1.06926 -1.07099 3.11980 1.03101 -1.04935 1.02109 -1.06770 3.13513 -1.06460 3.12979 1.04944 -1.05737 1.04516 3.12263 1.04289 -3.13776 -1.06029 3.13151 -1.04914 1.02833 -1.03857 1.05114 3.13248 -3.13701 -1.04730 1.03403 1.05009 3.13981 -1.06205 -2.10919 1.03452 -0.01273 3.13099 2.08129 -1.05818 -0.00363 3.13706 3.13584 -0.00666 3.13693 -0.00345 -0.00372 3.13908 -0.00984 3.13432 3.13053 -0.00849 -3.13880 0.00093 0.00027 3.14000 3.13932 -0.00199 0.00014 -3.14117 -0.00032 3.14064 -3.14007 0.00089 -0.00047 -3.14144 3.14084 -0.00013 3.14119 -0.00002 0.00021 -3.14100 -3.14076 0.00041 0.00020 3.14137 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00007 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 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0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00007 0.00000 0.00026 -0.00006 -0.00006 -0.00007 0.00005 -0.00013 0.00004 -0.00001 0.00003 0.00002 0.00004 0.00000 -0.00003 -0.00006 0.00005 0.00000 -0.00002 -0.00006 -0.00005 0.00007 0.00001 0.00006 -0.00004 -0.00009 0.00013 -0.00003 0.00009 -0.00006 0.00002 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00004 0.00004 -0.00004 -0.00003 0.00003 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00008 0.00000 -0.00098 -0.00092 -0.00088 -0.00086 -0.00080 -0.00077 -0.00093 -0.00087 -0.00083 -0.00071 -0.00076 -0.00077 -0.00078 -0.00083 -0.00085 -0.00094 -0.00099 -0.00101 -0.00089 -0.00085 -0.00085 -0.00077 -0.00074 -0.00073 -0.00062 -0.00058 -0.00058 -0.00070 -0.00067 -0.00066 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-0.00002 0.00001 0.00004 -0.00005 0.00006 -0.00004 -0.00001 0.00003 -0.00004 -0.00003 0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00005 -0.00009 -0.00002 -0.00100 -0.00095 -0.00091 -0.00088 -0.00083 -0.00079 -0.00095 -0.00090 -0.00087 -0.00068 -0.00072 -0.00075 -0.00075 -0.00079 -0.00082 -0.00091 -0.00095 -0.00098 -0.00087 -0.00082 -0.00082 -0.00074 -0.00070 -0.00069 -0.00059 -0.00055 -0.00054 -0.00064 -0.00046 -0.00061 -0.00043 -0.00077 -0.00059 0.00014 0.00007 -0.00004 -0.00011 0.00000 0.00001 0.00007 0.00008 0.00023 0.00021 0.00021 0.00020 0.00000 0.00003 0.00001 0.00005 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 2.40370 2.64112 2.77259 2.94418 2.92139 2.94458 2.93689 2.08814 2.09045 2.08858 2.09008 2.08574 2.08542 2.08810 2.09044 2.08854 2.81110 2.59343 2.07145 2.76445 2.08036 2.70321 2.68955 2.64478 2.06953 2.66319 2.07268 2.68782 2.06769 2.67947 2.06711 2.07765 2.09171 2.09168 2.05609 1.91135 1.91442 1.90813 1.91179 1.91515 1.90295 1.96226 1.91060 1.93691 1.88001 1.88558 1.88607 1.91988 1.93799 1.93771 1.89850 1.89926 1.86917 1.96051 1.91140 1.93635 1.88128 1.88526 1.88676 2.11320 2.11589 2.05409 2.11302 2.05736 2.11281 2.23232 2.01549 2.03538 2.15463 2.07712 2.05143 2.11649 2.09214 2.07455 2.12935 2.07424 2.07960 2.09506 2.12227 2.06585 2.07923 2.08828 2.11567 2.01024 2.17813 2.09481 1.83341 1.94060 1.94054 1.91607 1.91602 1.91568 -3.14095 0.00023 3.14072 1.06917 -1.07101 3.11880 1.03006 -1.05026 1.02021 -1.06853 3.13434 -1.06555 3.12889 1.04857 -1.05805 1.04445 3.12188 1.04214 -3.13855 -1.06111 3.13060 -1.05009 1.02735 -1.03944 1.05032 3.13166 -3.13776 -1.04800 1.03334 1.04950 3.13926 -1.06259 -2.10984 1.03406 -0.01334 3.13056 2.08052 -1.05877 -0.00349 3.13713 3.13580 -0.00677 3.13693 -0.00344 -0.00365 3.13916 -0.00961 3.13453 3.13075 -0.00829 -3.13880 0.00097 0.00028 3.14004 3.13931 -0.00199 0.00012 -3.14118 -0.00032 3.14066 -3.14011 0.00087 -0.00045 -3.14143 3.14084 -0.00013 3.14118 -0.00002 0.00018 -3.14102 -3.14076 0.00040 0.00021 3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.002454 0.000601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.797602e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 16 7 15 16 4 5 6 7 17 18 19 20 21 22 23 24 25 8 9 26 10 27 11 12 13 28 14 29 15 30 15 31 32 33 34 1.272 1.3976 1.4672 1.558 1.546 1.5582 1.5541 1.105 1.1062 1.1052 1.106 1.1037 1.1036 1.105 1.1062 1.1052 1.4876 1.3724 1.0962 1.4629 1.1009 1.4305 1.4232 1.3996 1.0952 1.4093 1.0968 1.4223 1.0942 1.4179 1.0939 1.0994 1.1069 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 15 4 4 4 5 5 6 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 3 7 7 9 8 8 10 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 2 2 13 2 2 2 32 32 33 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 5 6 7 6 7 7 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 8 8 9 26 26 10 27 27 11 12 12 13 28 28 14 29 29 15 30 30 15 31 31 13 14 14 32 33 34 33 34 34 117.8107 109.5163 109.6875 109.313 109.5414 109.7334 109.035 112.4263 109.4751 110.9746 107.7171 108.0351 108.0636 109.9977 111.0385 111.0238 108.7795 108.817 107.0965 112.3298 109.5171 110.9477 107.7859 108.0177 108.1006 121.0806 121.2366 117.6827 121.0676 117.8739 121.0584 127.9004 115.4774 116.6222 123.4499 119.0107 117.5393 121.2654 119.8707 118.8639 122.0024 118.8448 119.1528 120.0376 121.5966 118.3659 119.1307 119.6474 121.2219 115.1752 124.8002 120.0247 105.0445 111.1906 111.1869 109.7812 109.7781 109.7609 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 16 16 15 15 15 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 1 1 3 3 7 7 26 26 8 8 27 27 9 9 12 12 9 9 11 11 10 10 28 28 10 10 29 29 11 11 30 30 12 12 31 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 13 14 32 33 34 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 8 1 8 1 8 9 26 9 26 10 27 10 27 11 12 11 12 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 2 14 2 14 2 13 2 -179.9643 0.0129 179.953 61.2639 -61.3635 178.7513 59.0723 -60.1234 58.5042 -61.1748 179.6295 -60.997 179.324 60.1283 -60.5828 59.8834 178.9137 59.7534 -179.7804 -60.7501 179.4224 -60.1114 58.9189 -59.5058 60.2261 179.4777 -179.7376 -60.0057 59.2458 60.1657 179.8976 -60.8508 -120.8478 59.2737 -0.7291 179.3924 119.249 -60.6294 -0.2077 179.7404 179.6706 -0.3814 179.733 -0.1977 -0.2134 179.8559 -0.5636 179.5833 179.3664 -0.4867 -179.8399 0.0535 0.0152 179.9086 179.8697 -0.1142 0.0079 -179.9759 -0.0186 179.9454 -179.913 0.0509 -0.0272 -179.9915 179.9567 -0.0077 179.9771 -0.0012 0.012 -179.9663 -179.9525 0.0236 0.0112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:4,5,6,16,11,12,9,13,14,8,10,15,7,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34O1OCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s3;s7;s8;s9;s10;s10;s11;s12;s2s13s14;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.431133 0.000000 2.415871 8.994597 0.000000 3.437459 8.984905 1.535458 0.000000 2.707712 10.377063 1.534567 2.513828 0.000000 3.436749 8.985798 1.535457 2.532285 2.513854 0.000000 1.215628 7.939388 1.550951 2.504771 2.509423 2.504639 0.000000 2.359661 6.493225 2.590912 3.056548 3.887111 3.057087 1.483748 0.000000 2.807927 5.624484 3.835910 4.305278 4.967206 4.305637 2.457865 1.344076 0.000000 4.270207 4.161311 5.088658 5.356664 6.342078 5.357215 3.847116 2.498037 1.463228 0.000000 5.189050 3.601857 5.409952 5.439820 6.832579 5.449195 4.480398 2.998031 2.515813 1.412407 0.000000 5.073692 3.702873 6.300007 6.634497 7.428567 6.627832 4.923291 3.738538 2.474004 1.406949 2.427820 0.000000 6.534969 2.318705 6.778857 6.734137 8.215418 6.741786 5.865085 4.383994 3.785906 2.437093 1.387306 2.807456 0.000000 6.451349 2.469010 7.524377 7.749647 8.731273 7.743757 6.222276 4.934163 3.766663 2.442431 2.813958 1.395584 2.456517 0.000000 7.061245 1.373630 7.712224 7.775255 9.060266 7.775567 6.599955 5.173367 4.256641 2.793785 2.408345 2.403313 1.411868 1.401568 0.000000 9.278900 1.448977 10.109033 10.170860 11.422264 10.167069 8.934757 7.545663 6.520672 5.088110 4.823865 4.268040 3.663442 2.875242 2.420240 0.000000 3.893106 8.139043 2.198502 1.094695 3.485716 2.780421 2.794455 2.773270 3.987702 4.794135 4.645003 6.133426 5.867856 7.124609 6.994296 9.383023 0.000000 4.351630 9.885620 2.181148 1.096163 2.750474 2.819419 3.473736 4.084635 5.368090 6.382946 6.352810 7.690030 7.604974 8.772648 8.718813 11.118285 1.763796 0.000000 3.399666 9.163626 2.188498 1.096520 2.783629 3.493917 2.738305 3.361256 4.418469 5.500516 5.728220 6.666633 7.006111 7.808404 7.938770 10.276901 1.768298 1.764280 0.000000 3.796719 11.184071 2.189480 2.788849 1.093037 2.788138 3.481692 4.750200 5.921660 7.242745 7.597652 8.395056 8.962374 9.663354 9.898454 12.289557 3.793198 2.575395 3.163058 0.000000 2.648316 10.584305 2.186291 2.768912 1.097479 3.480174 2.752792 4.162775 5.098001 6.504853 7.112223 7.495726 8.491036 8.826829 9.250215 11.567094 3.792203 3.094746 2.587511 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4.895931 4.302464 3.728701 2.894483 2.453481 0.000000 3.975607 8.365083 2.227543 1.105004 3.517486 2.811102 2.821251 2.796580 4.038254 4.874108 4.783877 6.223512 6.036834 7.249898 7.167564 9.592635 0.000000 4.434718 10.124750 2.190949 1.106210 2.760147 2.788477 3.500753 4.111157 5.430450 6.471590 6.503310 7.786448 7.787026 8.904927 8.903289 11.337219 1.785697 0.000000 3.499092 9.395962 2.209439 1.105224 2.791312 3.519724 2.792397 3.420088 4.513808 5.612543 5.891908 6.783150 7.189396 7.952508 8.128110 10.486335 1.788510 1.789808 0.000000 3.856589 11.374938 2.186944 2.777382 1.106012 2.771063 3.501144 4.766154 5.971778 7.306533 7.726077 8.456089 9.110844 9.753196 10.044120 12.447243 3.794326 2.541465 3.142652 0.000000 2.708324 10.760807 2.198471 2.786454 1.103715 3.508694 2.790157 4.199054 5.166121 6.578205 7.246138 7.560199 8.635274 8.913824 9.390987 11.704749 3.816587 3.115006 2.586909 1.796501 0.000000 2.682213 10.766737 2.198172 3.507932 1.103565 2.793883 2.780167 4.197318 5.158134 6.575452 7.255418 7.549930 8.645929 8.907687 9.394309 11.705231 4.386558 3.783478 3.805029 1.796800 1.775443 0.000000 3.951067 8.377475 2.226467 2.817653 3.517249 1.104983 2.807754 2.793835 4.024864 4.870160 4.805456 6.206960 6.060116 7.240482 7.175258 9.594939 2.629741 3.162942 3.837573 3.793511 4.386121 3.817816 0.000000 4.426840 10.133225 2.191635 2.781228 2.769141 1.106210 3.498049 4.112047 5.426356 6.471531 6.516198 7.779059 7.801153 8.901163 8.909077 11.339928 3.139986 2.563793 3.799454 2.543777 3.787129 3.138570 1.786462 0.000000 3.478062 9.443662 2.209228 3.519456 2.784396 1.105206 2.792646 3.443141 4.526044 5.638566 5.947825 6.792285 7.248502 7.971852 8.169684 10.521574 3.836659 3.800608 4.382772 3.121552 3.803807 2.587113 1.788281 1.790214 0.000000 3.362033 6.527140 2.752353 2.885127 4.257488 2.909007 2.222416 1.096175 2.153439 2.844696 2.850859 4.242663 4.211669 5.273040 5.257221 7.706121 2.259608 3.785768 3.434974 4.912958 4.669780 4.677777 2.283883 3.795508 3.481349 0.000000 2.463473 6.273476 4.169249 4.844578 5.036424 4.832998 2.628586 2.096473 1.100889 2.189795 3.503647 2.659212 4.656072 4.067533 4.885244 6.956198 4.729639 5.918125 4.841705 6.077358 5.040354 5.022496 4.703599 5.907728 4.833544 3.090491 0.000000 5.204336 4.533941 4.960361 4.870143 6.466113 4.909732 4.271612 2.821426 2.795415 2.192286 1.095152 3.439352 2.153588 3.927518 3.430540 5.849420 3.974202 5.692835 5.302243 7.105664 6.825868 6.843095 4.017919 5.716277 5.378574 2.210227 3.877837 0.000000 4.814955 4.652739 6.462369 6.969939 7.414507 6.955557 4.960929 4.052613 2.680834 2.175971 3.435252 1.096821 3.912498 2.166830 3.429522 4.960026 6.626218 8.056446 6.934075 8.444304 7.392961 7.373629 6.596510 8.041359 6.922855 4.731688 2.381100 4.349617 0.000000 7.467448 2.554644 7.460238 7.301800 8.957291 7.338215 6.676980 5.192143 4.725884 3.466329 2.181894 3.909512 1.094168 3.439390 2.167724 4.019399 6.340330 8.086868 7.653373 9.606715 9.277501 9.294609 6.377581 8.108697 7.727725 4.708178 5.637495 2.501650 5.006308 0.000000 7.193157 2.790671 8.525267 8.835022 9.654774 8.831850 7.130503 5.947230 4.656510 3.459822 3.926219 2.169742 3.459376 1.093857 2.194304 2.595624 8.260003 9.887035 8.855211 10.625472 9.692512 9.681969 8.243639 9.879037 8.864773 6.295396 4.730034 5.021322 2.484709 4.350389 0.000000 10.388889 2.049118 11.185870 11.223431 12.530507 11.239207 10.022220 8.619134 7.584088 6.137797 5.711272 5.366158 4.429306 3.965179 3.326114 1.099437 10.391932 12.155157 11.362674 13.370146 12.683266 12.686900 10.399761 12.161138 11.405166 8.557047 8.008089 6.582810 6.055326 4.477626 3.689744 0.000000 9.267892 2.133532 10.323729 10.371759 11.570399 10.598539 9.047416 7.734941 6.579198 5.215816 5.128288 4.229464 4.098528 2.881228 2.777385 1.106881 9.636744 11.372935 10.369655 12.476184 11.594825 11.729619 9.877005 11.574396 10.772124 7.849629 6.845461 6.122727 4.754787 4.517432 2.390716 1.804895 0.000000 9.275062 2.133472 10.323605 10.587096 11.575273 10.373995 9.050553 7.735670 6.581834 5.217388 5.129422 4.231121 4.099262 2.882379 2.778021 1.106863 9.870683 11.569257 10.743841 12.477512 11.740959 11.600363 9.622932 11.366122 10.395875 7.847183 6.851015 6.124257 4.756789 4.518049 2.391876 1.804846 1.810739 0.000000 1.7202792 0.1687947 0.1594014 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= 190 190 190 190 190 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 7497 LenP2D= 24301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.44D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.444328791270 -693.514856202914 -0.070527411644 -693.699657065112 -0.184800862198 -691.191106255353 2.508550809759 -693.543251737960 -2.352145482607 -693.773849420889 -0.230597682930 -693.783041055278 -0.009191634389 -693.784217683839 -0.001176628561 -693.784551271757 -0.000333587918 -693.784557609793 -0.000006338037 -693.784465245091 0.000092364702 -693.784464113056 0.000001132036 -693.784465706132 -0.000001593076 -693.784465717195 -0.000000011063 -693.784465731168 -0.000000013973 -693.784465732215 -0.000000001047 -693.784465732284 -0.000000000069 -693.784465732296 -0.000000000013 -693.784465732262 0.000000000034 -693.784465732 19 6.910787361154e+02 -3.651411583230e+03 1.248782014794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53517183e+00 -5.38204160e-01 -4.82694457e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013175714 0.077212374 0.004677947 0.007241614 -0.007525304 -0.000399784 -0.001276293 0.005338335 0.000425654 -0.000024688 -0.003770887 0.004008343 -0.000715116 0.005506730 0.000325740 -0.000071864 -0.003293752 -0.004411834 0.008965872 -0.065584144 -0.004022310 -0.021717836 -0.009127407 -0.000415770 0.024496804 0.012466756 0.000613399 -0.013399525 0.007007034 0.000428592 -0.003479206 -0.009434821 -0.000474988 -0.001437113 0.006874904 0.000401051 -0.005875401 0.000023202 0.000053994 0.004330156 0.003643070 0.000109690 -0.000460558 -0.010411731 -0.000439785 0.005362183 -0.012540894 -0.000617614 0.005848951 -0.003794238 0.000092518 -0.005512397 -0.004066915 -0.001467333 0.000039202 0.003747356 0.004721508 -0.004956533 -0.007174354 -0.000431856 0.000283666 0.001952613 0.004151269 0.000243783 0.002461266 -0.003850204 0.005826031 -0.003716512 -0.000557170 -0.005506323 -0.004251937 0.000932380 0.000027387 0.004302525 -0.004219083 0.003073274 -0.004693057 -0.000327855 -0.003886557 -0.002407110 -0.000224959 -0.000512681 -0.001909815 -0.000023043 -0.001984875 0.002599968 0.000139816 0.002554581 -0.002956245 -0.000136435 0.004761085 0.004062163 0.000136236 0.005906929 0.005684348 0.000210994 0.002560824 0.006664371 0.005372623 0.002470339 0.007112106 -0.004781729 0.077212374 0.011535485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.794688165789 -693.794704223964 -0.000016058174 -693.794704240170 -0.000000016206 -693.794704275197 -0.000000035027 -693.794704298657 -0.000000023461 -693.794704302138 -0.000000003480 -693.794704302229 -0.000000000092 -693.794704302259 -0.000000000030 -693.794704302 8 6.902282026661e+02 -3.623262656898e+03 1.235224393218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807836 -18.734490 -9.980062 -9.969011 -9.962163 -9.923275 -9.921022 -9.919748 -9.919533 -9.917630 -9.916151 -9.914269 -9.901954 -9.885252 -9.885167 -9.869532 -0.983466 -0.927444 -0.791710 -0.737921 -0.726351 -0.695061 -0.680939 -0.646436 -0.616419 -0.607374 -0.583135 -0.566667 -0.541719 -0.506326 -0.490366 -0.460141 -0.442658 -0.429667 -0.425049 -0.414897 -0.406447 -0.389685 -0.388727 -0.387880 -0.378853 -0.359227 -0.354752 -0.351705 -0.348560 -0.334033 -0.324929 -0.319543 -0.314155 -0.311763 -0.301275 -0.299240 -0.291147 -0.280926 -0.279145 -0.246977 -0.240068 -0.194021 -0.184945 -0.097502 -0.050116 -0.023705 0.031825 0.033615 0.074922 0.080833 0.083588 0.103597 0.109602 0.115372 0.120356 0.122579 0.128826 0.137987 0.146636 0.153271 0.158274 0.158395 0.164365 0.169328 0.171624 0.178841 0.179921 0.185734 0.192838 0.198657 0.210236 0.218779 0.220591 0.234679 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13253 0.85917 0.97511 0.86560 1.33850 1.06052 0.96723 0.44768 0.22143 0.36319 1.13234 0.85935 0.94650 0.90016 0.96628 1.15999 1.30179 0.15861 0.35682 0.47594 1.17439 0.81394 0.72484 0.51755 0.86133 0.86072 0.84529 0.04982 -0.00179 -0.00942 1.17428 0.81428 0.72535 0.70347 0.92083 0.89213 0.88458 0.21086 0.20451 0.17175 1.17426 0.81427 0.72485 0.70370 0.86412 0.91032 0.92963 0.16367 0.17022 0.25384 1.17428 0.81428 0.72537 0.70348 0.92094 0.90154 0.87502 0.21226 0.21828 0.15661 1.17467 0.81375 0.78781 0.38521 0.92954 0.85810 0.66000 0.05342 0.00641 0.19007 1.17435 0.81391 0.74985 0.52965 0.90847 0.92942 0.78396 0.02553 0.10248 0.26781 1.17444 0.81386 0.75848 0.58291 0.92271 0.96460 0.70102 -0.00036 0.18199 0.21724 1.17434 0.81396 0.75443 0.42154 0.91226 0.91029 0.79022 -0.12729 -0.36000 0.21515 1.17439 0.81400 0.75280 0.55770 0.93154 0.92772 0.74852 0.11225 0.10226 0.23843 1.17441 0.81397 0.75294 0.57713 0.91883 0.93946 0.74219 0.08008 0.15268 0.24123 1.17435 0.81406 0.74903 0.55403 0.91410 0.93342 0.77983 0.03894 0.15869 0.24586 1.17431 0.81409 0.74375 0.54692 0.93246 0.90646 0.80151 0.08975 0.07917 0.28304 1.17449 0.81400 0.77879 0.32291 0.77771 0.94655 0.79659 -0.05827 -0.07363 0.19823 1.17435 0.81431 0.74887 0.68929 0.81229 0.85595 0.96692 0.13916 0.14923 0.18620 0.51315 0.27678 0.50953 0.27621 0.51029 0.26196 0.51122 0.29286 0.50964 0.26416 0.50951 0.26252 0.51309 0.27502 0.50954 0.27640 0.51029 0.26183 0.51747 0.26864 0.50952 0.22123 0.51718 0.25191 0.51489 0.24779 0.51113 0.23573 0.51509 0.24079 0.51261 0.23827 0.51135 0.26314 0.51136 0.26313 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.230956 -0.257778 0.163336 -0.702027 -0.708873 -0.702034 0.141022 -0.285419 -0.316901 0.495089 -0.359610 -0.392915 -0.362310 -0.371463 0.322637 -0.536579 0.210077 0.214260 0.227754 0.195919 0.226200 0.227970 0.211887 0.214064 0.227877 0.213893 0.269243 0.230913 0.237323 0.253137 0.244120 0.249122 0.225506 0.225516 0.00000 1.57046277e+00 -5.90028679e-01 -4.87160990e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9917 -1.4997 -0.1238 4.2659 -77.2891 -96.5385 -99.8404 19.0018 0.5882 0.0435 13.9336 -5.3158 -8.6178 19.0018 0.5882 0.0435 189.0630 -0.3021 19.2731 34.5008 14.2826 3.8286 0.9413 6.2502 4.9279 0.4805 -6724.7516 -725.7566 -293.8972 292.7485 11.8959 -26.0473 -8.3873 9.1480 -11.7990 -1487.4179 -1374.8032 -181.4721 -8.3882 5.6553 -32.7733 0 -693.7947043 9.617E-9 8.56E-6 10.359289,-3.9521689,-6.40712,14.1273563,0.4373137,0.032317 C01 [X(C14H18O2)] 1.5704628 -0.5900287 -0.0487161 @ 0.000000273 0.000000543 -0.000007867 0.000003093 0.000000555 0.000001092 -0.000008273 -0.000026655 0.000034212 -0.000000715 0.000010583 0.000001783 0.000008705 0.000006521 -0.000014667 0.000009163 -0.000006706 -0.000022315 0.000002179 0.000017345 -0.000004907 0.000011482 -0.000008090 -0.000005053 -0.000009690 -0.000001511 -0.000000991 0.000003613 -0.000007073 0.000000357 0.000009651 0.000003439 0.000000778 0.000014603 0.000000052 -0.000001087 -0.000015287 0.000025842 0.000002930 -0.000017102 -0.000009916 -0.000000353 0.000014090 -0.000000538 -0.000002019 -0.000013781 -0.000006346 -0.000001160 -0.000011666 -0.000001137 0.000002749 -0.000008787 -0.000000426 -0.000004275 0.000002734 -0.000001223 0.000000322 -0.000010408 -0.000003703 0.000002559 -0.000003210 -0.000004638 0.000005635 0.000005411 -0.000005272 0.000003708 -0.000002710 0.000005112 0.000001062 -0.000005703 -0.000005236 0.000007300 0.000000156 -0.000000968 0.000004095 0.000006734 0.000014750 0.000001433 0.000000370 -0.000005277 -0.000002604 0.000004930 0.000002068 0.000000227 0.000006729 -0.000005768 -0.000002247 0.000004631 -0.000003568 0.000001311 0.000014031 0.000004996 -0.000001020 0.000000377 -0.000002979 -0.000000100 -0.000008715 0.000008242 0.000001569 -0.000006907 0.000006980 -0.000002455 200.14859999999993 AuxInfo=1/0/N:4,5,6,16,11,12,9,13,14,8,10,15,7,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34O1OCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s3;s7;s8;s9;s10;s10;s11;s12;s2s13s14;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000200645 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:4,5,6,16,11,12,9,13,14,8,10,15,7,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34O1OCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s3;s7;s8;s9;s10;s10;s11;s12;s2s13s14;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16054.inp" -scrdir="/scratch/" chk=000200645-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 000200645 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000070 0.000020 0.057118 0.015926 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.030297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1004.0153677573 196 456 196 59 59 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:4,5,6,16,11,12,9,13,14,8,10,15,7,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34O1OCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s3;s7;s8;s9;s10;s10;s11;s12;s2s13s14;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.558415 0.000000 2.464594 9.188081 0.000000 3.524555 9.207473 1.557997 0.000000 2.757171 10.568046 1.545958 2.535084 0.000000 3.509570 9.226580 1.558160 2.547722 2.535608 0.000000 1.271976 8.087510 1.554117 2.538549 2.535294 2.534305 0.000000 2.406898 6.651156 2.603101 3.088379 3.917085 3.095592 1.487554 0.000000 2.856744 5.710781 3.876186 4.369660 5.025784 4.369135 2.490641 1.372388 0.000000 4.315803 4.248009 5.150629 5.443370 6.413705 5.450295 3.889855 2.547530 1.462857 0.000000 5.297995 3.676624 5.541713 5.586181 6.972431 5.611492 4.580412 3.096394 2.548167 1.430487 0.000000 5.096222 3.752039 6.358858 6.726503 7.491601 6.723346 4.963265 3.794000 2.486965 1.423243 2.440198 0.000000 6.643014 2.380702 6.930023 6.905044 8.370658 6.931755 5.974517 4.493330 3.823851 2.466421 1.399567 2.815678 0.000000 6.494110 2.495188 7.615483 7.873783 8.822335 7.876270 6.287072 5.015619 3.796667 2.477439 2.832454 1.409305 2.460047 0.000000 7.161234 1.397646 7.860296 7.949083 9.209903 7.964666 6.712906 5.295306 4.316021 2.853984 2.444332 2.437662 1.422339 1.417924 0.000000 9.361165 1.467207 10.271370 10.371280 11.575516 10.382808 9.052024 7.682294 6.587818 5.162749 4.895930 4.302464 3.728701 2.894483 2.453481 0.000000 3.975606 8.365082 2.227543 1.105004 3.517486 2.811101 2.821250 2.796580 4.038253 4.874108 4.783877 6.223512 6.036834 7.249898 7.167565 9.592634 0.000000 4.434718 10.124749 2.190950 1.106210 2.760147 2.788477 3.500753 4.111156 5.430450 6.471590 6.503310 7.786448 7.787026 8.904927 8.903289 11.337219 1.785696 0.000000 3.499091 9.395962 2.209438 1.105223 2.791312 3.519723 2.792396 3.420087 4.513807 5.612543 5.891908 6.783149 7.189396 7.952508 8.128110 10.486335 1.788510 1.789808 0.000000 3.856589 11.374937 2.186944 2.777382 1.106011 2.771063 3.501144 4.766153 5.971777 7.306533 7.726077 8.456089 9.110843 9.753196 10.044121 12.447242 3.794326 2.541465 3.142652 0.000000 2.708325 10.760807 2.198472 2.786454 1.103716 3.508694 2.790157 4.199055 5.166122 6.578206 7.246139 7.560200 8.635275 8.913824 9.390988 11.704749 3.816588 3.115006 2.586910 1.796501 0.000000 2.682213 10.766736 2.198172 3.507932 1.103565 2.793883 2.780166 4.197318 5.158134 6.575452 7.255418 7.549929 8.645929 8.907688 9.394310 11.705231 4.386558 3.783478 3.805028 1.796800 1.775443 0.000000 3.951067 8.377475 2.226467 2.817653 3.517249 1.104983 2.807754 2.793835 4.024864 4.870161 4.805456 6.206960 6.060116 7.240483 7.175258 9.594939 2.629741 3.162943 3.837573 3.793511 4.386122 3.817816 0.000000 4.426840 10.133225 2.191636 2.781228 2.769141 1.106211 3.498049 4.112047 5.426356 6.471531 6.516198 7.779060 7.801153 8.901164 8.909078 11.339928 3.139986 2.563793 3.799454 2.543777 3.787130 3.138570 1.786462 0.000000 3.478062 9.443662 2.209227 3.519456 2.784395 1.105206 2.792645 3.443142 4.526044 5.638566 5.947825 6.792286 7.248503 7.971852 8.169685 10.521574 3.836659 3.800608 4.382772 3.121551 3.803808 2.587113 1.788281 1.790214 0.000000 3.362033 6.527140 2.752353 2.885127 4.257488 2.909006 2.222416 1.096175 2.153439 2.844697 2.850860 4.242663 4.211670 5.273041 5.257222 7.706122 2.259607 3.785767 3.434973 4.912958 4.669780 4.677777 2.283883 3.795508 3.481349 0.000000 2.463473 6.273476 4.169248 4.844577 5.036424 4.832997 2.628587 2.096473 1.100889 2.189796 3.503647 2.659212 4.656072 4.067534 4.885245 6.956199 4.729639 5.918125 4.841705 6.077357 5.040354 5.022495 4.703599 5.907728 4.833544 3.090492 0.000000 5.204336 4.533941 4.960361 4.870143 6.466113 4.909731 4.271612 2.821426 2.795415 2.192287 1.095152 3.439353 2.153589 3.927518 3.430541 5.849420 3.974202 5.692835 5.302243 7.105664 6.825869 6.843095 4.017919 5.716277 5.378574 2.210227 3.877837 0.000000 4.814955 4.652738 6.462368 6.969938 7.414507 6.955556 4.960930 4.052613 2.680834 2.175971 3.435252 1.096820 3.912498 2.166830 3.429522 4.960026 6.626218 8.056446 6.934075 8.444303 7.392961 7.373629 6.596510 8.041359 6.922856 4.731688 2.381100 4.349617 0.000000 7.467448 2.554644 7.460238 7.301800 8.957292 7.338214 6.676980 5.192143 4.725885 3.466329 2.181894 3.909513 1.094169 3.439391 2.167725 4.019399 6.340330 8.086868 7.653373 9.606715 9.277502 9.294609 6.377581 8.108697 7.727726 4.708178 5.637496 2.501650 5.006308 0.000000 7.193157 2.790671 8.525266 8.835022 9.654774 8.831850 7.130504 5.947230 4.656510 3.459822 3.926219 2.169742 3.459376 1.093857 2.194304 2.595624 8.260003 9.887035 8.855211 10.625472 9.692513 9.681969 8.243639 9.879037 8.864773 6.295397 4.730035 5.021322 2.484709 4.350389 0.000000 10.388890 2.049118 11.185870 11.223431 12.530508 11.239207 10.022221 8.619134 7.584088 6.137797 5.711272 5.366159 4.429306 3.965180 3.326114 1.099438 10.391932 12.155157 11.362675 13.370147 12.683267 12.686900 10.399762 12.161139 11.405167 8.557047 8.008090 6.582811 6.055326 4.477626 3.689744 0.000000 9.267892 2.133532 10.323729 10.371760 11.570400 10.598539 9.047416 7.734942 6.579199 5.215816 5.128288 4.229465 4.098528 2.881228 2.777385 1.106881 9.636745 11.372936 10.369656 12.476184 11.594826 11.729619 9.877006 11.574397 10.772125 7.849630 6.845462 6.122728 4.754787 4.517432 2.390716 1.804895 0.000000 9.275062 2.133472 10.323604 10.587096 11.575273 10.373994 9.050553 7.735670 6.581834 5.217387 5.129422 4.231121 4.099262 2.882379 2.778020 1.106862 9.870683 11.569257 10.743840 12.477511 11.740959 11.600363 9.622932 11.366122 10.395875 7.847183 6.851015 6.124257 4.756788 4.518049 2.391875 1.804846 1.810739 0.000000 C14H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:4,5,6,16,11,12,9,13,14,8,10,15,7,3,1,2/E:(1,2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34O1OCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s3;s7;s8;s9;s10;s10;s11;s12;s2s13s14;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7202794 0.1687947 0.1594014 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 7497 LenP2D= 24301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.44D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 190 190 190 190 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.469399983865 -693.582402348029 -0.113002364164 -693.670709464353 -0.088307116323 -691.302251697213 2.368457767140 -693.564858551111 -2.262606853898 -693.784255268482 -0.219396717371 -693.792179468977 -0.007924200495 -693.794250144674 -0.002070675697 -693.794833096411 -0.000582951737 -693.794841341685 -0.000008245274 -693.794842756133 -0.000001414448 -693.794696451422 0.000146304711 -693.794696529902 -0.000000078480 -693.794696611231 -0.000000081329 -693.794696724584 -0.000000113354 -693.794696740755 -0.000000016171 -693.794696741749 -0.000000000994 -693.794696741872 -0.000000000123 -693.794696741912 -0.000000000040 -693.794696742 19 6.902282081696e+02 -3.623262581646e+03 1.235224308977e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203095. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 1.09D+03 3.02D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 3.09D+02 3.62D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 1.21D+00 9.17D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 6.16D-04 2.68D-03. 58 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 4.21D-08 2.92D-05. 5 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 3.89D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 1.54D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 473 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.919 3.987 147.655 -0.146 0.078 92.991 593.086 32.805 308.582 -0.516 0.020 141.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1778.300S Sat Nov 4 22:59:38 2017 -18.80784 -18.73449 -9.98007 -9.96901 -9.96216 -9.92328 -9.92102 -9.91975 -9.91954 -9.91763 -9.91616 -9.91426 -9.90196 -9.88525 -9.88516 -9.86953 -0.98347 -0.92744 -0.79171 -0.73792 -0.72635 -0.69506 -0.68094 -0.64644 -0.61642 -0.60737 -0.58314 -0.56667 -0.54172 -0.50633 -0.49037 -0.46014 -0.44266 -0.42967 -0.42505 -0.41490 -0.40645 -0.38968 -0.38872 -0.38788 -0.37885 -0.35923 -0.35475 -0.35171 -0.34856 -0.33403 -0.32493 -0.31954 -0.31416 -0.31176 -0.30128 -0.29924 -0.29115 -0.28093 -0.27915 -0.24698 -0.24007 -0.19402 -0.18495 -0.09750 -0.05012 -0.02371 0.03182 0.03361 0.07492 0.08083 0.08358 0.10359 0.10960 0.11537 0.12036 0.12258 0.12883 0.13799 0.14663 0.15327 0.15827 0.15839 0.16437 0.16933 0.17163 0.17884 0.17992 0.18573 0.19283 0.19866 0.21024 0.21878 0.22059 0.23467 0.24156 0.24275 0.26286 0.26347 0.27251 0.28346 0.28732 0.28866 0.28966 0.29438 0.29683 0.30917 0.31499 0.32727 0.33307 0.33608 0.34625 0.35060 0.35620 0.36716 0.37450 0.37571 0.39016 0.39147 0.39258 0.39481 0.39988 0.41067 0.41513 0.42412 0.42883 0.43873 0.46833 0.47024 0.48553 0.49221 0.50657 0.52732 0.53077 0.53306 0.56344 0.56673 0.58585 0.60425 0.63737 0.64612 0.65399 0.67057 0.71531 0.73020 0.76679 0.76890 0.77261 0.78881 0.84707 0.85343 0.87707 0.87731 0.91601 0.93185 0.95150 0.95786 0.96370 0.98181 0.99456 1.01434 1.03456 1.03473 1.05808 1.07270 1.08565 1.09145 1.10442 1.12168 1.13938 1.15007 1.15307 1.15568 1.18105 1.20791 1.25051 1.26093 1.30108 1.33051 1.33797 1.36515 1.44849 1.49566 1.69077 1.77110 22.29009 22.46235 22.50059 22.51272 22.55919 22.57104 22.59553 22.62748 22.65302 22.66201 22.70242 22.71675 22.76281 22.78868 41.54191 41.56118 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.230948 -0.257780 0.163322 -0.701960 -0.708848 -0.702023 0.140993 -0.285429 -0.316915 0.495087 -0.359626 -0.392904 -0.362324 -0.371451 0.322628 -0.536555 0.210062 0.214247 0.227740 0.195910 0.226188 0.227972 0.211879 0.214071 0.227872 0.213901 0.269252 0.230917 0.237331 0.253145 0.244119 0.249119 0.225498 0.225510 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.230948 -0.257780 0.163322 -0.049911 -0.058778 -0.048201 0.140993 -0.071528 -0.047663 0.495087 -0.128708 -0.155573 -0.109179 -0.127332 0.322628 0.163572 0.00000 -1.56210025e+00 -6.13582462e-01 1.67316759e-02 3.25919239e+02 3.98711799e+00 1.47654952e+02 -1.46455730e-01 7.81508759e-02 9.29910844e+01 -8.8389 -1.4535 0.0005 0.0007 0.0007 5.3109 29.0111 32.9444 58.1872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8615 30.7670 58.1021 61.0515 103.1762 126.3385 151.7558 168.2181 194.0817 195.5984 220.8078 228.7435 247.6047 250.0669 279.8961 308.7588 342.6930 363.3151 378.8379 403.4995 420.5357 434.7187 500.7039 517.7780 535.4003 570.1294 633.5815 698.8487 714.4461 745.6576 782.1464 814.3116 831.6356 836.3233 883.3103 895.8649 926.3117 935.1086 945.6353 948.9668 969.7647 983.5612 999.8031 1006.1941 1009.1727 1019.3679 1081.7871 1112.0869 1113.2588 1157.5834 1179.7289 1200.2991 1215.4815 1217.5241 1243.3255 1252.8266 1294.7807 1317.1033 1321.6112 1374.0861 1378.1965 1381.4230 1402.3093 1433.6791 1437.0053 1451.9593 1460.8774 1463.4301 1468.8233 1472.6425 1473.1641 1479.2755 1492.8391 1502.4584 1537.6054 1569.0295 1620.0200 1637.0291 2966.9251 2974.6307 2976.4684 2987.0885 3057.7764 3069.0722 3071.8155 3076.2841 3080.3290 3084.5220 3089.9202 3096.0298 3127.5982 3129.0383 3131.5585 3142.0169 3163.5919 3170.2977 3.6553 2.8235 4.3302 5.3780 3.8070 3.2017 1.0739 3.6861 2.2559 4.0394 1.1046 1.1123 1.3685 3.2410 2.2934 2.8749 3.2677 2.5058 3.3337 3.1838 2.9176 4.6362 3.9347 2.3721 4.3725 3.6660 6.9016 3.6459 5.3942 4.1192 4.7129 1.3031 3.3231 1.6022 1.8647 3.5757 1.6984 1.5812 1.2199 1.3527 1.3595 8.7263 2.6200 1.3142 1.5463 1.3015 2.5242 1.2597 1.3766 1.3261 1.2368 2.8536 1.7171 2.3276 2.7778 2.8651 1.6101 1.4256 2.1851 1.1825 1.2038 4.0266 1.2140 3.1948 1.2630 1.0491 1.0547 1.0489 1.0496 1.0512 1.0813 1.0538 1.0813 2.5112 8.3671 6.8196 6.2708 5.7950 1.0326 1.0345 1.0349 1.0362 1.1042 1.0998 1.0992 1.1006 1.0995 1.0992 1.0892 1.0991 1.0901 1.0899 1.0991 1.0879 1.0943 1.0965 0.0018 0.0016 0.0086 0.0118 0.0239 0.0301 0.0146 0.0615 0.0501 0.0911 0.0317 0.0343 0.0494 0.1194 0.1059 0.1615 0.2261 0.1949 0.2819 0.3054 0.3040 0.5162 0.5812 0.3747 0.7385 0.7021 1.6323 1.0491 1.6223 1.3494 1.6987 0.5091 1.3541 0.6603 0.8572 1.6908 0.8586 0.8146 0.6427 0.7177 0.7533 4.9737 1.5431 0.7839 0.9278 0.7968 1.7405 0.9179 1.0052 1.0470 1.0142 2.4223 1.4947 2.0329 2.5300 2.6496 1.5903 1.4571 2.2487 1.3155 1.3472 4.5273 1.4066 3.8690 1.5367 1.3031 1.3262 1.3235 1.3342 1.3432 1.3826 1.3586 1.4198 3.3399 11.6551 9.8917 9.6965 9.1498 5.3556 5.3930 5.4021 5.4476 6.0829 6.1034 6.1110 6.1367 6.1468 6.1616 6.1269 6.2070 6.2826 6.2870 6.3505 6.3278 6.4529 6.4931 2.2793 0.0799 1.0571 0.5620 5.4720 2.4935 0.0596 0.8569 1.0179 0.2071 0.0421 0.1732 0.3881 1.7355 0.7577 8.7018 5.8900 0.8867 0.8020 14.5454 0.0467 0.1611 2.5097 18.6276 31.6318 4.6170 2.8219 1.2012 4.1673 0.7320 5.7380 14.6713 21.1610 70.0595 1.6786 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